Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9444. 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 06-Feb-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.09423 -1.35475 0.10073 C -2.02336 -0.7028 -0.70281 C -2.02321 0.70352 -0.7024 C -1.0939 1.35488 0.10135 H -0.93495 -2.4286 0.00767 H -2.61791 -1.24764 -1.42919 H -2.61781 1.2489 -1.42834 H -0.93439 2.42873 0.00867 C -0.70377 -0.77075 1.43448 H 0.28703 -1.16138 1.74215 H -1.42345 -1.14195 2.19387 C -0.70256 0.77022 1.43452 H 0.28937 1.15931 1.74062 H -1.42036 1.14257 2.1951 C 2.3612 -0.00016 0.35915 C 0.62828 0.70046 -0.9963 C 0.62816 -0.7004 -0.99639 H 2.21823 -0.00023 1.44737 H 0.36778 1.41676 -1.7521 H 0.36825 -1.41641 -1.75274 H 3.40316 -0.00016 0.01224 O 1.69717 -1.16511 -0.19879 O 1.69725 1.16496 -0.19863 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094226 -1.354745 0.100727 2 6 0 -2.023361 -0.702804 -0.702813 3 6 0 -2.023209 0.703518 -0.702395 4 6 0 -1.093900 1.354878 0.101350 5 1 0 -0.934950 -2.428596 0.007673 6 1 0 -2.617914 -1.247641 -1.429193 7 1 0 -2.617812 1.248896 -1.428344 8 1 0 -0.934392 2.428725 0.008674 9 6 0 -0.703767 -0.770746 1.434480 10 1 0 0.287033 -1.161379 1.742153 11 1 0 -1.423447 -1.141953 2.193868 12 6 0 -0.702563 0.770220 1.434518 13 1 0 0.289372 1.159308 1.740621 14 1 0 -1.420360 1.142572 2.195099 15 6 0 2.361198 -0.000161 0.359153 16 6 0 0.628282 0.700455 -0.996299 17 6 0 0.628161 -0.700398 -0.996389 18 1 0 2.218228 -0.000230 1.447366 19 1 0 0.367781 1.416760 -1.752099 20 1 0 0.368252 -1.416411 -1.752737 21 1 0 3.403155 -0.000155 0.012236 22 8 0 1.697168 -1.165105 -0.198786 23 8 0 1.697253 1.164956 -0.198627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390682 0.000000 3 C 2.396761 1.406322 0.000000 4 C 2.709623 2.396796 1.390644 0.000000 5 H 1.089580 2.160506 3.390965 3.787970 0.000000 6 H 2.161886 1.085343 2.165394 3.382053 2.508307 7 H 3.382058 2.165387 1.085353 2.161829 4.291633 8 H 3.787963 3.390950 2.160435 1.089577 4.857321 9 C 1.507452 2.512761 2.912150 2.539235 2.199475 10 H 2.153961 3.395007 3.845891 3.306170 2.471336 11 H 2.129532 2.990570 3.486232 3.274355 2.583317 12 C 2.539267 2.912472 2.512957 1.507417 3.510315 13 H 3.305156 3.845330 3.394717 2.153810 4.168348 14 H 3.275569 3.488111 2.991934 2.129656 4.215886 15 C 3.720435 4.565724 4.565640 3.720255 4.109188 16 C 2.897300 3.014379 2.667732 2.144531 3.639040 17 C 2.144400 2.667726 3.014494 2.897358 2.537346 18 H 3.823676 4.807074 4.806924 3.823384 4.232282 19 H 3.640284 3.363200 2.706922 2.361274 4.425005 20 H 2.361773 2.707654 3.363986 3.640820 2.412861 21 H 4.697785 5.518341 5.518268 4.697612 4.971569 22 O 2.813814 3.782869 4.193636 3.772328 2.926957 23 O 3.772381 4.193531 3.782664 2.813644 4.459223 6 7 8 9 10 6 H 0.000000 7 H 2.496537 0.000000 8 H 4.291547 2.508171 0.000000 9 C 3.477357 3.992278 3.510374 0.000000 10 H 4.301580 4.929463 4.169613 1.108576 0.000000 11 H 3.816345 4.501454 4.214735 1.110137 1.769227 12 C 3.992640 3.477541 2.199412 1.540966 2.192034 13 H 4.928837 4.301405 2.471570 2.192067 2.320689 14 H 4.503637 3.817661 2.582791 2.180099 2.903195 15 C 5.435618 5.435608 4.108922 3.338284 2.750141 16 C 3.810546 3.320328 2.537487 3.138068 3.328963 17 C 3.320210 3.810862 3.639112 2.772743 2.797943 18 H 5.763584 5.763446 4.231864 3.021906 2.272593 19 H 4.014683 3.007783 2.412478 4.010945 4.343169 20 H 3.008380 4.015678 4.425440 3.424100 3.505124 21 H 6.315632 6.315651 4.971296 4.414000 3.748502 22 O 4.487833 5.094926 4.459121 2.930455 2.399112 23 O 5.094662 4.487654 2.926712 3.489825 3.341733 11 12 13 14 15 11 H 0.000000 12 C 2.180067 0.000000 13 H 2.904304 1.108613 0.000000 14 H 2.284527 1.110118 1.769185 0.000000 15 C 4.358142 3.337144 2.746868 4.356227 0.000000 16 C 4.216779 2.772163 2.795736 3.818039 2.308920 17 C 3.818613 3.137332 3.326336 4.216464 2.308949 18 H 3.888778 3.020725 2.269584 3.886441 1.097565 19 H 5.032511 3.423182 3.503073 4.342004 3.230907 20 H 4.342949 4.010810 4.340979 5.033183 3.230739 21 H 5.418423 4.412854 3.745306 5.416365 1.098192 22 O 3.932374 3.488821 3.338575 4.557964 1.452352 23 O 4.559016 2.929521 2.396423 3.930641 1.452391 16 17 18 19 20 16 C 0.000000 17 C 1.400853 0.000000 18 H 2.998397 2.998414 0.000000 19 H 1.073400 2.263019 3.958357 0.000000 20 H 2.262948 1.073448 3.958363 2.833171 0.000000 21 H 3.034455 3.034511 1.861088 3.786030 3.785703 22 O 2.293220 1.412409 2.082847 3.293338 2.060082 23 O 1.412353 2.293235 2.082875 2.060140 3.293168 21 22 23 21 H 0.000000 22 O 2.076543 0.000000 23 O 2.076547 2.330061 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8999333 1.0978834 1.0232822 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3681946687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.543293077453E-02 A.U. after 18 cycles NFock= 17 Conv=0.45D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.16D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.87D-04 Max=8.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.84D-05 Max=5.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.98D-06 Max=8.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.57D-06 Max=1.65D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.68D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.00D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.73D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.66D-09 Max=1.94D-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 -- -1.16990 -1.08389 -1.06195 -0.97187 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59962 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48980 -0.47426 -0.46325 -0.43306 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30189 Alpha virt. eigenvalues -- 0.01161 0.01458 0.05898 0.07901 0.08624 Alpha virt. eigenvalues -- 0.10960 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17784 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20875 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23449 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080691 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201448 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.201323 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080844 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.870183 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857860 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857871 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.870177 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.258255 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857477 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862194 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.258257 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857431 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.862210 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.791309 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993102 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993099 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876214 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 0.823244 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.823269 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.871855 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425862 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425826 Mulliken charges: 1 1 C -0.080691 2 C -0.201448 3 C -0.201323 4 C -0.080844 5 H 0.129817 6 H 0.142140 7 H 0.142129 8 H 0.129823 9 C -0.258255 10 H 0.142523 11 H 0.137806 12 C -0.258257 13 H 0.142569 14 H 0.137790 15 C 0.208691 16 C 0.006898 17 C 0.006901 18 H 0.123786 19 H 0.176756 20 H 0.176731 21 H 0.128145 22 O -0.425862 23 O -0.425826 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049126 2 C -0.059308 3 C -0.059194 4 C 0.048979 9 C 0.022074 12 C 0.022102 15 C 0.460622 16 C 0.183654 17 C 0.183632 22 O -0.425862 23 O -0.425826 APT charges: 1 1 C -0.080691 2 C -0.201448 3 C -0.201323 4 C -0.080844 5 H 0.129817 6 H 0.142140 7 H 0.142129 8 H 0.129823 9 C -0.258255 10 H 0.142523 11 H 0.137806 12 C -0.258257 13 H 0.142569 14 H 0.137790 15 C 0.208691 16 C 0.006898 17 C 0.006901 18 H 0.123786 19 H 0.176756 20 H 0.176731 21 H 0.128145 22 O -0.425862 23 O -0.425826 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.049126 2 C -0.059308 3 C -0.059194 4 C 0.048979 9 C 0.022074 12 C 0.022102 15 C 0.460622 16 C 0.183654 17 C 0.183632 22 O -0.425862 23 O -0.425826 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0678 Y= 0.0003 Z= 0.2348 Tot= 0.2444 N-N= 3.833681946687D+02 E-N=-6.904701983000D+02 KE=-3.754914880300D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.506 0.004 83.840 10.165 0.008 46.273 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004995 0.000004405 -0.000007587 2 6 0.000005735 -0.000004816 -0.000001429 3 6 -0.000025983 -0.000003157 0.000000304 4 6 0.000000985 0.000007899 0.000000623 5 1 0.000003762 0.000003510 -0.000001494 6 1 -0.000001512 -0.000000696 0.000001233 7 1 -0.000000361 -0.000000691 -0.000000140 8 1 -0.000002226 0.000004700 0.000003593 9 6 0.000010513 0.000000472 -0.000013298 10 1 0.000005023 0.000002181 -0.000010331 11 1 0.000003425 -0.000001085 0.000002269 12 6 -0.000003731 -0.000001013 0.000003386 13 1 -0.000005916 0.000001889 0.000008805 14 1 -0.000004375 -0.000002177 -0.000003245 15 6 0.000003744 -0.000003238 -0.000002344 16 6 -0.000009869 0.000003251 0.000015300 17 6 0.000006243 -0.000017525 0.000014052 18 1 -0.000000562 0.000000568 0.000000361 19 1 0.000015469 0.000002006 -0.000015878 20 1 -0.000010880 0.000004201 0.000012352 21 1 0.000000281 -0.000000379 0.000000789 22 8 -0.000002598 0.000001403 -0.000003007 23 8 0.000017827 -0.000001706 -0.000004316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025983 RMS 0.000007283 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 0.2578 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.130436 -1.358495 0.126679 2 6 0 -2.040771 -0.708499 -0.680701 3 6 0 -2.040619 0.709210 -0.680280 4 6 0 -1.130102 1.358626 0.127305 5 1 0 -0.954939 -2.429480 0.028387 6 1 0 -2.629594 -1.244979 -1.418039 7 1 0 -2.629505 1.246238 -1.417182 8 1 0 -0.954388 2.429610 0.029391 9 6 0 -0.722854 -0.770626 1.453109 10 1 0 0.268169 -1.161883 1.757880 11 1 0 -1.440783 -1.141135 2.215519 12 6 0 -0.721651 0.770100 1.453142 13 1 0 0.270501 1.159814 1.756341 14 1 0 -1.437695 1.141754 2.216737 15 6 0 2.342644 -0.000161 0.379215 16 6 0 0.622406 0.693270 -0.986814 17 6 0 0.622291 -0.693213 -0.986903 18 1 0 2.198998 -0.000232 1.467265 19 1 0 0.332245 1.423508 -1.717971 20 1 0 0.332718 -1.423175 -1.718629 21 1 0 3.384564 -0.000155 0.032349 22 8 0 1.677813 -1.165453 -0.178711 23 8 0 1.677898 1.165302 -0.178550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379517 0.000000 3 C 2.398962 1.417709 0.000000 4 C 2.717121 2.399000 1.379484 0.000000 5 H 1.089711 2.154904 3.395921 3.793444 0.000000 6 H 2.155578 1.085444 2.170262 3.378657 2.509912 7 H 3.378661 2.170256 1.085454 2.155524 4.290075 8 H 3.793441 3.395908 2.154833 1.089710 4.859090 9 C 1.507026 2.508767 2.911661 2.541127 2.198975 10 H 2.157676 3.388723 3.843971 3.311631 2.468592 11 H 2.122925 2.989189 3.488443 3.271998 2.584458 12 C 2.541166 2.911979 2.508959 1.506997 3.510222 13 H 3.310634 3.843403 3.388427 2.157539 4.167800 14 H 3.273224 3.490314 2.990539 2.123058 4.216117 15 C 3.737797 4.565029 4.564946 3.737610 4.110806 16 C 2.919256 3.025090 2.680656 2.180652 3.642830 17 C 2.180531 2.680651 3.025210 2.919312 2.555991 18 H 3.837600 4.805314 4.805165 3.837303 4.233076 19 H 3.644407 3.354487 2.686541 2.355357 4.421778 20 H 2.355879 2.687286 3.355289 3.644960 2.392233 21 H 4.715847 5.517649 5.517576 4.715666 4.973221 22 O 2.831393 3.780036 4.194361 3.788008 2.927804 23 O 3.788067 4.194256 3.779830 2.831216 4.460618 6 7 8 9 10 6 H 0.000000 7 H 2.491217 0.000000 8 H 4.289985 2.509773 0.000000 9 C 3.479103 3.992697 3.510284 0.000000 10 H 4.300046 4.927127 4.169069 1.108194 0.000000 11 H 3.824500 4.506565 4.214968 1.110840 1.769288 12 C 3.993053 3.479279 2.198911 1.540726 2.192068 13 H 4.926486 4.299855 2.468824 2.192100 2.321698 14 H 4.508738 3.825794 2.583919 2.179753 2.902975 15 C 5.431652 5.431650 4.110546 3.338285 2.748411 16 C 3.810284 3.326547 2.556136 3.147370 3.331729 17 C 3.326421 3.810615 3.642910 2.787305 2.806936 18 H 5.761048 5.760917 4.232666 3.021743 2.272002 19 H 3.997908 2.982258 2.391849 3.997900 4.332423 20 H 2.982851 3.998925 4.422236 3.405874 3.486913 21 H 6.310571 6.310599 4.972954 4.413963 3.746864 22 O 4.482858 5.089504 4.460523 2.929493 2.395307 23 O 5.089231 4.482687 2.927566 3.489089 3.339594 11 12 13 14 15 11 H 0.000000 12 C 2.179722 0.000000 13 H 2.904084 1.108229 0.000000 14 H 2.282892 1.110821 1.769244 0.000000 15 C 4.357540 3.337143 2.745140 4.355619 0.000000 16 C 4.228087 2.786714 2.804710 3.835087 2.303498 17 C 3.835677 3.146631 3.329092 4.227760 2.303522 18 H 3.887100 3.020563 2.269002 3.884762 1.097491 19 H 5.019299 3.404937 3.484851 4.323655 3.235232 20 H 4.324625 3.997785 4.330256 5.019993 3.235076 21 H 5.417752 4.412816 3.743669 5.415689 1.098141 22 O 3.931738 3.488084 3.336437 4.557166 1.452992 23 O 4.558222 2.928556 2.392613 3.929996 1.453029 16 17 18 19 20 16 C 0.000000 17 C 1.386483 0.000000 18 H 2.998181 2.998194 0.000000 19 H 1.073327 2.258117 3.956959 0.000000 20 H 2.258055 1.073368 3.956980 2.846683 0.000000 21 H 3.024740 3.024791 1.861330 3.795667 3.795349 22 O 2.285118 1.410785 2.082932 3.298877 2.060837 23 O 1.410733 2.285130 2.082960 2.060890 3.298722 21 22 23 21 H 0.000000 22 O 2.077370 0.000000 23 O 2.077373 2.330755 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8961805 1.0946820 1.0205519 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2054445358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.037070 -0.000001 0.036930 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.643570671912E-02 A.U. after 15 cycles NFock= 14 Conv=0.67D-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=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.08D-03 Max=3.23D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=7.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.63D-04 Max=2.37D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.63D-05 Max=5.17D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.46D-06 Max=8.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.60D-06 Max=1.80D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.83D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 47 RMS=9.17D-08 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.53D-08 Max=1.36D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.29D-09 Max=1.71D-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 -0.010253144 -0.003163314 0.005027306 2 6 0.000576094 -0.002802377 0.001060331 3 6 0.000543977 0.002793749 0.001063913 4 6 -0.010240980 0.003174957 0.005037289 5 1 -0.000146802 -0.000055464 0.000150385 6 1 0.000439181 0.000171388 -0.000419310 7 1 0.000439485 -0.000172471 -0.000420317 8 1 -0.000153146 0.000063891 0.000155713 9 6 0.000105601 0.000042227 -0.000522682 10 1 0.000038577 -0.000031500 -0.000292387 11 1 0.000176212 0.000068851 0.000186043 12 6 0.000091081 -0.000042352 -0.000509594 13 1 0.000027149 0.000035817 -0.000273829 14 1 0.000168523 -0.000072058 0.000179673 15 6 0.000792693 -0.000002785 0.000481322 16 6 0.009012592 -0.002865484 -0.007068251 17 6 0.009033837 0.002852340 -0.007070177 18 1 0.000029283 0.000000482 0.000028240 19 1 -0.000730811 0.000111983 0.000951225 20 1 -0.000757414 -0.000106962 0.000978521 21 1 0.000051378 -0.000000337 0.000034180 22 8 0.000368137 -0.000285927 0.000621180 23 8 0.000388496 0.000285346 0.000621226 ------------------------------------------------------------------- Cartesian Forces: Max 0.010253144 RMS 0.002912363 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 = 0.000020124 at pt 18 Maximum DWI gradient std dev = 0.028905229 at pt 22 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 0.25765 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.146839 -1.363170 0.134232 2 6 0 -2.039637 -0.713124 -0.678782 3 6 0 -2.039516 0.713833 -0.678343 4 6 0 -1.146485 1.363316 0.134859 5 1 0 -0.958546 -2.431470 0.031603 6 1 0 -2.622163 -1.242411 -1.426222 7 1 0 -2.622099 1.243661 -1.425363 8 1 0 -0.958086 2.431648 0.032675 9 6 0 -0.722766 -0.770569 1.452414 10 1 0 0.269244 -1.162251 1.752447 11 1 0 -1.437187 -1.139918 2.219583 12 6 0 -0.721623 0.770046 1.452476 13 1 0 0.271361 1.160290 1.751223 14 1 0 -1.434358 1.140433 2.220689 15 6 0 2.343902 -0.000164 0.379946 16 6 0 0.636622 0.688002 -0.997661 17 6 0 0.636530 -0.687944 -0.997739 18 1 0 2.199617 -0.000230 1.467827 19 1 0 0.318218 1.429100 -1.704502 20 1 0 0.318264 -1.428861 -1.704861 21 1 0 3.385737 -0.000176 0.033009 22 8 0 1.678393 -1.165829 -0.177958 23 8 0 1.678507 1.165671 -0.177802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371364 0.000000 3 C 2.402310 1.426958 0.000000 4 C 2.726486 2.402361 1.371360 0.000000 5 H 1.089611 2.150841 3.400802 3.800840 0.000000 6 H 2.150856 1.085425 2.173866 3.377042 2.511322 7 H 3.377025 2.173856 1.085431 2.150825 4.289143 8 H 3.800866 3.400811 2.150796 1.089618 4.863118 9 C 1.506193 2.505882 2.911599 2.543414 2.198383 10 H 2.159694 3.382827 3.841718 3.316529 2.465702 11 H 2.117270 2.990923 3.492445 3.270591 2.585433 12 C 2.543459 2.911909 2.506071 1.506184 3.510658 13 H 3.315691 3.841265 3.382642 2.159662 4.167794 14 H 3.271697 3.494134 2.992088 2.117365 4.216277 15 C 3.755454 4.565593 4.565536 3.755256 4.115672 16 C 2.944354 3.037630 2.695244 2.217683 3.651719 17 C 2.217587 2.695225 3.037797 2.944416 2.577537 18 H 3.851604 4.804938 4.804808 3.851293 4.236469 19 H 3.650220 3.346746 2.668992 2.352218 4.421334 20 H 2.352255 2.669235 3.347238 3.650522 2.377136 21 H 4.734157 5.518118 5.518079 4.733975 4.978352 22 O 2.849271 3.778825 4.195994 3.804519 2.932441 23 O 3.804600 4.195885 3.778676 2.849105 4.465123 6 7 8 9 10 6 H 0.000000 7 H 2.486072 0.000000 8 H 4.289084 2.511201 0.000000 9 C 3.480932 3.993268 3.510730 0.000000 10 H 4.297743 4.924099 4.168940 1.107934 0.000000 11 H 3.834915 4.513435 4.215232 1.111469 1.769356 12 C 3.993612 3.481103 2.198333 1.540616 2.192161 13 H 4.923577 4.297646 2.466028 2.192212 2.322542 14 H 4.515395 3.836024 2.584854 2.179115 2.902389 15 C 5.428373 5.428389 4.115511 3.338887 2.745617 16 C 3.811802 3.333309 2.577787 3.158834 3.334890 17 C 3.333183 3.812167 3.651904 2.803170 2.814851 18 H 5.759176 5.759059 4.236128 3.022248 2.271044 19 H 3.982494 2.959353 2.377359 3.986014 4.320647 20 H 2.959479 3.983243 4.421722 3.389023 3.467919 21 H 6.306137 6.306193 4.978209 4.414523 3.744251 22 O 4.478707 5.084869 4.465112 2.929148 2.390016 23 O 5.084602 4.478583 2.932340 3.488946 3.336330 11 12 13 14 15 11 H 0.000000 12 C 2.179093 0.000000 13 H 2.903352 1.107952 0.000000 14 H 2.280353 1.111453 1.769256 0.000000 15 C 4.356597 3.337812 2.742714 4.354830 0.000000 16 C 4.241772 2.802629 2.812977 3.853755 2.299170 17 C 3.854315 3.158143 3.332583 4.241440 2.299169 18 H 3.884632 3.021126 2.268323 3.882484 1.097408 19 H 5.007968 3.388529 3.466481 4.308360 3.238999 20 H 4.308870 3.985641 4.318614 5.008283 3.238952 21 H 5.416707 4.413449 3.741427 5.414817 1.098082 22 O 3.931376 3.487980 3.333513 4.556487 1.453594 23 O 4.557493 2.928301 2.387724 3.929799 1.453618 16 17 18 19 20 16 C 0.000000 17 C 1.375945 0.000000 18 H 2.999208 2.999202 0.000000 19 H 1.072488 2.254487 3.955543 0.000000 20 H 2.254460 1.072508 3.955557 2.857961 0.000000 21 H 3.015543 3.015561 1.861608 3.804135 3.804040 22 O 2.279011 1.409218 2.083004 3.303645 2.061691 23 O 1.409206 2.279013 2.083021 2.061697 3.303599 21 22 23 21 H 0.000000 22 O 2.078046 0.000000 23 O 2.078046 2.331500 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8910454 1.0907542 1.0171850 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.9650185885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000118 -0.000001 0.000183 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) = -0.887954157673E-02 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.37D-04 Max=7.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.48D-04 Max=2.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.12D-05 Max=4.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.56D-06 Max=8.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.53D-06 Max=1.68D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.48D-07 Max=3.70D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=7.91D-08 Max=1.00D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.29D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.85D-09 Max=1.36D-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 -0.015971598 -0.005024014 0.008026233 2 6 0.000607238 -0.003793478 0.001493138 3 6 0.000603564 0.003796420 0.001501686 4 6 -0.015959217 0.005023892 0.008025882 5 1 -0.000410817 -0.000189686 0.000337426 6 1 0.000636362 0.000238727 -0.000659774 7 1 0.000634424 -0.000238192 -0.000658466 8 1 -0.000411622 0.000190534 0.000338144 9 6 -0.000106308 0.000018324 -0.000607895 10 1 0.000079489 -0.000036260 -0.000505675 11 1 0.000341587 0.000123723 0.000387177 12 6 -0.000139099 -0.000015899 -0.000601493 13 1 0.000073309 0.000040314 -0.000499233 14 1 0.000332552 -0.000127681 0.000383551 15 6 0.001363879 -0.000000719 0.000799028 16 6 0.014167256 -0.004024413 -0.011220810 17 6 0.014170139 0.004021742 -0.011221635 18 1 0.000061195 -0.000000052 0.000048551 19 1 -0.001038205 0.000273373 0.001231250 20 1 -0.001042275 -0.000271296 0.001240569 21 1 0.000101051 -0.000000740 0.000058040 22 8 0.000946912 -0.000491224 0.001053728 23 8 0.000960185 0.000486604 0.001050577 ------------------------------------------------------------------- Cartesian Forces: Max 0.015971598 RMS 0.004545254 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 = 0.000016891 at pt 45 Maximum DWI gradient std dev = 0.018704159 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25762 NET REACTION COORDINATE UP TO THIS POINT = 0.51527 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.163033 -1.368204 0.142325 2 6 0 -2.039075 -0.716864 -0.677274 3 6 0 -2.038956 0.717576 -0.676828 4 6 0 -1.162667 1.368350 0.142952 5 1 0 -0.964680 -2.434254 0.036271 6 1 0 -2.614978 -1.239861 -1.434268 7 1 0 -2.614935 1.241119 -1.433395 8 1 0 -0.964224 2.434436 0.037350 9 6 0 -0.723017 -0.770568 1.451921 10 1 0 0.270439 -1.162575 1.746065 11 1 0 -1.432741 -1.138409 2.224948 12 6 0 -0.721903 0.770047 1.451987 13 1 0 0.272486 1.160655 1.744898 14 1 0 -1.429997 1.138883 2.226013 15 6 0 2.345335 -0.000164 0.380765 16 6 0 0.651011 0.683893 -1.008998 17 6 0 0.650922 -0.683835 -1.009074 18 1 0 2.200439 -0.000230 1.468469 19 1 0 0.306030 1.434028 -1.692327 20 1 0 0.306031 -1.433802 -1.692641 21 1 0 3.387094 -0.000183 0.033743 22 8 0 1.679263 -1.166211 -0.177132 23 8 0 1.679384 1.166051 -0.176979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365077 0.000000 3 C 2.405978 1.434439 0.000000 4 C 2.736554 2.406029 1.365075 0.000000 5 H 1.089520 2.147766 3.405379 3.809248 0.000000 6 H 2.147152 1.085464 2.176483 3.376329 2.512477 7 H 3.376312 2.176472 1.085469 2.147124 4.288546 8 H 3.809280 3.405390 2.147721 1.089528 4.868689 9 C 1.505266 2.503670 2.911673 2.545910 2.197798 10 H 2.160812 3.377141 3.839099 3.321046 2.462942 11 H 2.112550 2.994701 3.497497 3.269784 2.586234 12 C 2.545963 2.911974 2.503844 1.505261 3.511514 13 H 3.320254 3.838660 3.376958 2.160794 4.168136 14 H 3.270858 3.499121 2.995800 2.112644 4.216492 15 C 3.773199 4.566854 4.566800 3.772991 4.123065 16 C 2.971095 3.051020 2.710607 2.254971 3.664135 17 C 2.254887 2.710584 3.051193 2.971150 2.601323 18 H 3.865612 4.805335 4.805207 3.865292 4.241891 19 H 3.657403 3.340087 2.653960 2.351518 4.423387 20 H 2.351500 2.654146 3.340549 3.657667 2.367434 21 H 4.752571 5.519283 5.519249 4.752382 4.986246 22 O 2.867316 3.778636 4.198035 3.821390 2.940052 23 O 3.821484 4.197928 3.778496 2.867147 4.471995 6 7 8 9 10 6 H 0.000000 7 H 2.480980 0.000000 8 H 4.288486 2.512358 0.000000 9 C 3.482792 3.993906 3.511587 0.000000 10 H 4.294895 4.920579 4.169243 1.107766 0.000000 11 H 3.846797 4.521417 4.215486 1.112019 1.769388 12 C 3.994238 3.482946 2.197751 1.540615 2.192317 13 H 4.920064 4.294790 2.463268 2.192370 2.323232 14 H 4.523303 3.847830 2.585662 2.178312 2.901473 15 C 5.425487 5.425518 4.122911 3.340012 2.742342 16 C 3.814233 3.340212 2.601581 3.171676 3.338361 17 C 3.340069 3.814619 3.664329 2.819881 2.822189 18 H 5.757674 5.757568 4.241555 3.023291 2.270024 19 H 3.968447 2.938758 2.367729 3.975610 4.308846 20 H 2.938820 3.969188 4.423763 3.374476 3.449569 21 H 6.302122 6.302196 4.986116 4.415624 3.741223 22 O 4.475078 5.080706 4.471989 2.929385 2.384007 23 O 5.080427 4.474974 2.939966 3.489318 3.332525 11 12 13 14 15 11 H 0.000000 12 C 2.178294 0.000000 13 H 2.902404 1.107782 0.000000 14 H 2.277295 1.112005 1.769293 0.000000 15 C 4.355511 3.338966 2.739537 4.353793 0.000000 16 C 4.256902 2.819354 2.820377 3.873359 2.295672 17 C 3.873911 3.171000 3.336123 4.256562 2.295668 18 H 3.881715 3.022197 2.267392 3.879629 1.097313 19 H 4.998580 3.374052 3.448242 4.295846 3.242435 20 H 4.296288 3.975208 4.306856 4.998835 3.242390 21 H 5.415510 4.414581 3.738499 5.413676 1.098037 22 O 3.931327 3.488369 3.329794 4.555883 1.454155 23 O 4.556875 2.928571 2.381806 3.929804 1.454176 16 17 18 19 20 16 C 0.000000 17 C 1.367728 0.000000 18 H 3.001099 3.001089 0.000000 19 H 1.071752 2.251916 3.954303 0.000000 20 H 2.251891 1.071758 3.954305 2.867830 0.000000 21 H 3.006895 3.006906 1.861878 3.811723 3.811642 22 O 2.274245 1.407941 2.083061 3.307994 2.062556 23 O 1.407936 2.274246 2.083076 2.062569 3.307955 21 22 23 21 H 0.000000 22 O 2.078648 0.000000 23 O 2.078648 2.332262 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8851556 1.0863577 1.0134754 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6753517416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000105 0.000000 0.000193 Rot= 1.000000 0.000000 -0.000018 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) = -0.120582903325E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-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=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.04D-04 Max=6.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.31D-04 Max=1.88D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.65D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.63D-06 Max=8.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.38D-06 Max=1.39D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=2.84D-07 Max=3.43D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=6.50D-08 Max=8.77D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.07D-08 Max=8.62D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.47D-09 Max=1.00D-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 -0.018438023 -0.006096524 0.009775977 2 6 0.000175300 -0.003599986 0.001362545 3 6 0.000171953 0.003603158 0.001369054 4 6 -0.018424015 0.006096376 0.009776923 5 1 -0.000745018 -0.000311949 0.000542167 6 1 0.000696393 0.000259986 -0.000747742 7 1 0.000694385 -0.000259150 -0.000746539 8 1 -0.000745213 0.000312342 0.000542837 9 6 -0.000524832 -0.000042676 -0.000440367 10 1 0.000114205 -0.000027145 -0.000690355 11 1 0.000494405 0.000165827 0.000585286 12 6 -0.000557496 0.000044761 -0.000436322 13 1 0.000107536 0.000031064 -0.000685151 14 1 0.000486420 -0.000169646 0.000581382 15 6 0.001789559 -0.000001060 0.001012473 16 6 0.016632119 -0.003580045 -0.013487559 17 6 0.016636083 0.003580839 -0.013486049 18 1 0.000091598 -0.000000027 0.000064619 19 1 -0.000991743 0.000299322 0.001200516 20 1 -0.000995692 -0.000300653 0.001204211 21 1 0.000140290 -0.000000624 0.000076721 22 8 0.001590161 -0.000577441 0.001314804 23 8 0.001601629 0.000573250 0.001310568 ------------------------------------------------------------------- Cartesian Forces: Max 0.018438023 RMS 0.005306866 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 = 0.000011145 at pt 45 Maximum DWI gradient std dev = 0.010332620 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 0.77291 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.179020 -1.373446 0.150813 2 6 0 -2.039012 -0.719815 -0.676136 3 6 0 -2.038895 0.720530 -0.675686 4 6 0 -1.178643 1.373591 0.151441 5 1 0 -0.973706 -2.437853 0.042553 6 1 0 -2.608211 -1.237425 -1.441974 7 1 0 -2.608187 1.238691 -1.441089 8 1 0 -0.973249 2.438038 0.043638 9 6 0 -0.723632 -0.770620 1.451667 10 1 0 0.271827 -1.162751 1.738554 11 1 0 -1.427273 -1.136721 2.231701 12 6 0 -0.722545 0.770101 1.451736 13 1 0 0.273807 1.160870 1.737434 14 1 0 -1.424605 1.137156 2.232726 15 6 0 2.346956 -0.000165 0.381659 16 6 0 0.665472 0.680861 -1.020714 17 6 0 0.665386 -0.680802 -1.020789 18 1 0 2.201470 -0.000230 1.469186 19 1 0 0.296445 1.438162 -1.682169 20 1 0 0.296411 -1.437950 -1.682454 21 1 0 3.388676 -0.000189 0.034595 22 8 0 1.680454 -1.166585 -0.176265 23 8 0 1.680583 1.166421 -0.176114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360390 0.000000 3 C 2.409817 1.440345 0.000000 4 C 2.747037 2.409869 1.360390 0.000000 5 H 1.089420 2.145471 3.409674 3.818503 0.000000 6 H 2.144308 1.085549 2.178280 3.376395 2.513256 7 H 3.376378 2.178270 1.085553 2.144282 4.288321 8 H 3.818538 3.409686 2.145428 1.089428 4.875891 9 C 1.504327 2.502069 2.911886 2.548582 2.197226 10 H 2.161081 3.371482 3.835979 3.325030 2.460417 11 H 2.108973 3.000592 3.503764 3.269705 2.586704 12 C 2.548640 2.912177 2.502231 1.504325 3.512812 13 H 3.324279 3.835547 3.371296 2.161072 4.168898 14 H 3.270749 3.505327 3.001631 2.109064 4.216735 15 C 3.791003 4.568757 4.568706 3.790786 4.133293 16 C 2.999134 3.065103 2.726576 2.292287 3.680192 17 C 2.292213 2.726550 3.065284 2.999182 2.627650 18 H 3.879632 4.806442 4.806315 3.879304 4.249591 19 H 3.666327 3.335164 2.642313 2.354183 4.428480 20 H 2.354129 2.642460 3.335607 3.666568 2.364033 21 H 4.771079 5.521122 5.521093 4.770883 4.997264 22 O 2.885545 3.779405 4.200498 3.838531 2.951029 23 O 3.838637 4.200392 3.779273 2.885374 4.481501 6 7 8 9 10 6 H 0.000000 7 H 2.476116 0.000000 8 H 4.288259 2.513139 0.000000 9 C 3.484639 3.994611 3.512882 0.000000 10 H 4.291381 4.916455 4.169968 1.107704 0.000000 11 H 3.860136 4.530621 4.215763 1.112472 1.769410 12 C 3.994929 3.484775 2.197182 1.540722 2.192477 13 H 4.915941 4.291264 2.460742 2.192533 2.323622 14 H 4.532437 3.861100 2.586141 2.177390 2.900286 15 C 5.423111 5.423156 4.133141 3.341710 2.738418 16 C 3.817628 3.347347 2.627912 3.185761 3.341769 17 C 3.347188 3.818034 3.680393 2.837336 2.828628 18 H 5.756608 5.756511 4.249256 3.024901 2.268818 19 H 3.956448 2.921437 2.364378 3.967392 4.297289 20 H 2.921450 3.957190 4.428850 3.362816 3.432147 21 H 6.298704 6.298796 4.997141 4.417322 3.737616 22 O 4.472101 5.077162 4.481496 2.930287 2.377136 23 O 5.076872 4.472016 2.950953 3.490279 3.328001 11 12 13 14 15 11 H 0.000000 12 C 2.177374 0.000000 13 H 2.901188 1.107718 0.000000 14 H 2.273879 1.112459 1.769316 0.000000 15 C 4.354219 3.340690 2.735704 4.352542 0.000000 16 C 4.273335 2.836822 2.826869 3.893777 2.292997 17 C 3.894326 3.185098 3.339593 4.272984 2.292990 18 H 3.878249 3.023834 2.266273 3.876217 1.097215 19 H 4.991954 3.362440 3.430901 4.287076 3.245422 20 H 4.287475 3.966977 4.295347 4.992165 3.245385 21 H 5.414088 4.416307 3.734987 5.412301 1.098013 22 O 3.931560 3.489347 3.325349 4.555420 1.454661 23 O 4.556403 2.929503 2.375019 3.930084 1.454679 16 17 18 19 20 16 C 0.000000 17 C 1.361663 0.000000 18 H 3.003793 3.003782 0.000000 19 H 1.071078 2.250233 3.953369 0.000000 20 H 2.250215 1.071082 3.953368 2.876112 0.000000 21 H 2.998891 2.998896 1.862125 3.818117 3.818052 22 O 2.270757 1.406972 2.083110 3.311787 2.063449 23 O 1.406971 2.270756 2.083125 2.063463 3.311758 21 22 23 21 H 0.000000 22 O 2.079174 0.000000 23 O 2.079173 2.333006 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8786059 1.0815001 1.0094476 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3376178630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000088 0.000000 0.000199 Rot= 1.000000 0.000000 -0.000026 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) = -0.155385831127E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-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=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.76D-04 Max=6.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.76D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.99D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.81D-06 Max=8.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.23D-06 Max=1.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.20D-07 Max=2.72D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=4.94D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.55D-09 Max=8.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019093503 -0.006443128 0.010518166 2 6 -0.000278075 -0.002984216 0.001089678 3 6 -0.000280772 0.002988210 0.001094664 4 6 -0.019080120 0.006442687 0.010519346 5 1 -0.001075074 -0.000410150 0.000727781 6 1 0.000676621 0.000253137 -0.000740670 7 1 0.000674723 -0.000252230 -0.000739614 8 1 -0.001074780 0.000410364 0.000728392 9 6 -0.000989327 -0.000105470 -0.000143814 10 1 0.000135095 -0.000008480 -0.000830000 11 1 0.000620748 0.000184122 0.000741753 12 6 -0.001021422 0.000107060 -0.000141426 13 1 0.000128556 0.000012310 -0.000825628 14 1 0.000613420 -0.000187937 0.000737912 15 6 0.002084567 -0.000001257 0.001134035 16 6 0.017426339 -0.002739731 -0.014419434 17 6 0.017429212 0.002739985 -0.014418692 18 1 0.000115621 -0.000000007 0.000074969 19 1 -0.000771179 0.000268220 0.000999052 20 1 -0.000773805 -0.000269070 0.001001603 21 1 0.000171034 -0.000000547 0.000094209 22 8 0.002175973 -0.000569315 0.001401281 23 8 0.002186148 0.000565445 0.001396436 ------------------------------------------------------------------- Cartesian Forces: Max 0.019093503 RMS 0.005550750 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 = 0.000006720 at pt 34 Maximum DWI gradient std dev = 0.007208657 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 1.03055 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.194824 -1.378699 0.159521 2 6 0 -2.039320 -0.722120 -0.675279 3 6 0 -2.039206 0.722838 -0.674825 4 6 0 -1.194436 1.378845 0.160151 5 1 0 -0.985671 -2.442174 0.050425 6 1 0 -2.601954 -1.235146 -1.449183 7 1 0 -2.601947 1.236421 -1.448287 8 1 0 -0.985210 2.442361 0.051516 9 6 0 -0.724616 -0.770717 1.451678 10 1 0 0.273355 -1.162737 1.729981 11 1 0 -1.420826 -1.135002 2.239678 12 6 0 -0.723555 0.770198 1.451748 13 1 0 0.275270 1.160892 1.728901 14 1 0 -1.418226 1.135398 2.240665 15 6 0 2.348757 -0.000166 0.382614 16 6 0 0.679922 0.678662 -1.032660 17 6 0 0.679839 -0.678602 -1.032735 18 1 0 2.202683 -0.000230 1.469964 19 1 0 0.289666 1.441516 -1.674294 20 1 0 0.289609 -1.441313 -1.674561 21 1 0 3.390493 -0.000194 0.035606 22 8 0 1.681961 -1.166923 -0.175404 23 8 0 1.682095 1.166758 -0.175257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356894 0.000000 3 C 2.413623 1.444958 0.000000 4 C 2.757544 2.413674 1.356895 0.000000 5 H 1.089323 2.143691 3.413682 3.828290 0.000000 6 H 2.142090 1.085670 2.179453 3.376982 2.513585 7 H 3.376966 2.179443 1.085674 2.142066 4.288420 8 H 3.828329 3.413695 2.143650 1.089331 4.884535 9 C 1.503465 2.500951 2.912193 2.551350 2.196686 10 H 2.160679 3.365692 3.832287 3.328425 2.458254 11 H 2.106542 3.008318 3.511166 3.270338 2.586675 12 C 2.551413 2.912472 2.501099 1.503464 3.514506 13 H 3.327709 3.831858 3.365499 2.160675 4.170052 14 H 3.271354 3.512671 3.009302 2.106629 4.217023 15 C 3.808817 4.571168 4.571119 3.808592 4.146343 16 C 3.027987 3.079641 2.742928 2.329436 3.699580 17 C 2.329371 2.742899 3.079828 3.028030 2.656566 18 H 3.893647 4.808095 4.807969 3.893311 4.259551 19 H 3.676983 3.332195 2.634213 2.360439 4.436686 20 H 2.360364 2.634334 3.332627 3.677206 2.367200 21 H 4.789652 5.523532 5.523506 4.789450 5.011417 22 O 2.903948 3.780960 4.203297 3.855799 2.965387 23 O 3.855916 4.203190 3.780835 2.903774 4.493584 6 7 8 9 10 6 H 0.000000 7 H 2.471567 0.000000 8 H 4.288358 2.513472 0.000000 9 C 3.486414 3.995344 3.514574 0.000000 10 H 4.287158 4.911691 4.171086 1.107735 0.000000 11 H 3.874633 4.540900 4.216080 1.112815 1.769410 12 C 3.995646 3.486535 2.196643 1.540916 2.192597 13 H 4.911173 4.287028 2.458575 2.192655 2.323629 14 H 4.542650 3.875534 2.586121 2.176436 2.898909 15 C 5.421272 5.421330 4.146191 3.343990 2.733910 16 C 3.821892 3.354774 2.656829 3.200838 3.344881 17 C 3.354599 3.822318 3.699783 2.855395 2.834116 18 H 5.755950 5.755863 4.259213 3.027054 2.267451 19 H 3.946727 2.907674 2.367577 3.961621 4.286197 20 H 2.907651 3.947475 4.437052 3.354358 3.415958 21 H 6.295961 6.296070 5.011298 4.419625 3.733492 22 O 4.469798 5.074265 4.493576 2.931891 2.369531 23 O 5.073963 4.469729 2.965317 3.491845 3.322803 11 12 13 14 15 11 H 0.000000 12 C 2.176421 0.000000 13 H 2.899786 1.107748 0.000000 14 H 2.270402 1.112802 1.769317 0.000000 15 C 4.352735 3.342995 2.731281 4.351095 0.000000 16 C 4.290771 2.854893 2.832403 3.914779 2.291030 17 C 3.915326 3.200186 3.342760 4.290410 2.291020 18 H 3.874272 3.026013 2.264988 3.872288 1.097118 19 H 4.988326 3.354016 3.414775 4.282231 3.247949 20 H 4.282602 3.961198 4.284300 4.988500 3.247916 21 H 5.412441 4.418638 3.730950 5.410697 1.098011 22 O 3.932038 3.490927 3.320223 4.555133 1.455102 23 O 4.556108 2.931136 2.367489 3.930604 1.455119 16 17 18 19 20 16 C 0.000000 17 C 1.357264 0.000000 18 H 3.007128 3.007115 0.000000 19 H 1.070486 2.249163 3.952799 0.000000 20 H 2.249150 1.070490 3.952797 2.882829 0.000000 21 H 2.991527 2.991528 1.862331 3.823273 3.823216 22 O 2.268293 1.406315 2.083161 3.314983 2.064317 23 O 1.406317 2.268290 2.083176 2.064331 3.314961 21 22 23 21 H 0.000000 22 O 2.079632 0.000000 23 O 2.079631 2.333681 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8716062 1.0762448 1.0051733 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9606346732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000073 0.000000 0.000200 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) = -0.190743376344E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.54D-04 Max=6.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.66D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.18D-05 Max=3.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.13D-06 Max=7.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.11D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.77D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=3.47D-08 Max=3.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.10D-09 Max=5.37D-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 -0.018779859 -0.006274005 0.010583995 2 6 -0.000617791 -0.002320834 0.000824626 3 6 -0.000620217 0.002325419 0.000828090 4 6 -0.018767811 0.006273767 0.010585203 5 1 -0.001358723 -0.000475170 0.000877858 6 1 0.000613654 0.000230866 -0.000680115 7 1 0.000611955 -0.000229986 -0.000679290 8 1 -0.001358116 0.000475255 0.000878459 9 6 -0.001418635 -0.000151655 0.000187362 10 1 0.000141905 0.000014240 -0.000924639 11 1 0.000713051 0.000178745 0.000843958 12 6 -0.001449738 0.000152699 0.000188802 13 1 0.000135534 -0.000010571 -0.000920802 14 1 0.000706277 -0.000182557 0.000840240 15 6 0.002275059 -0.000001380 0.001184655 16 6 0.017258788 -0.001950682 -0.014471034 17 6 0.017260696 0.001950552 -0.014470712 18 1 0.000130868 0.000000013 0.000080088 19 1 -0.000488935 0.000214608 0.000731607 20 1 -0.000490820 -0.000215212 0.000733393 21 1 0.000194423 -0.000000490 0.000111324 22 8 0.002649627 -0.000488978 0.001336073 23 8 0.002658809 0.000485356 0.001330858 ------------------------------------------------------------------- Cartesian Forces: Max 0.018779859 RMS 0.005497297 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 = 0.000004030 at pt 34 Maximum DWI gradient std dev = 0.005233163 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 = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 1.28822 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.210471 -1.383806 0.168326 2 6 0 -2.039895 -0.723914 -0.674631 3 6 0 -2.039783 0.724636 -0.674175 4 6 0 -1.210073 1.383951 0.168956 5 1 0 -1.000472 -2.447084 0.059808 6 1 0 -2.596282 -1.233057 -1.455785 7 1 0 -2.596291 1.234340 -1.454882 8 1 0 -1.000004 2.447271 0.060905 9 6 0 -0.725961 -0.770844 1.451959 10 1 0 0.274955 -1.162510 1.720451 11 1 0 -1.413499 -1.133399 2.248650 12 6 0 -0.724927 0.770326 1.452031 13 1 0 0.276805 1.160700 1.719407 14 1 0 -1.410964 1.133757 2.249599 15 6 0 2.350730 -0.000168 0.383614 16 6 0 0.694315 0.677075 -1.044699 17 6 0 0.694233 -0.677016 -1.044773 18 1 0 2.204032 -0.000230 1.470785 19 1 0 0.285696 1.444147 -1.668786 20 1 0 0.285622 -1.443951 -1.669039 21 1 0 3.392554 -0.000198 0.036812 22 8 0 1.683767 -1.167203 -0.174602 23 8 0 1.683907 1.167035 -0.174458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354245 0.000000 3 C 2.417250 1.448550 0.000000 4 C 2.767758 2.417300 1.354247 0.000000 5 H 1.089236 2.142222 3.417412 3.838317 0.000000 6 H 2.140311 1.085815 2.180176 3.377882 2.513462 7 H 3.377867 2.180166 1.085818 2.140288 4.288799 8 H 3.838357 3.417425 2.142184 1.089244 4.894354 9 C 1.502727 2.500202 2.912565 2.554135 2.196184 10 H 2.159758 3.359660 3.827997 3.331202 2.456538 11 H 2.105154 3.017552 3.519578 3.271630 2.585999 12 C 2.554200 2.912831 2.500337 1.502726 3.516523 13 H 3.330518 3.827569 3.359459 2.159756 4.171547 14 H 3.272617 3.521025 3.018484 2.105239 4.217359 15 C 3.826612 4.573979 4.573933 3.826380 4.162067 16 C 3.057265 3.094451 2.759501 2.366290 3.721909 17 C 2.366233 2.759468 3.094643 3.057304 2.687985 18 H 3.907623 4.810140 4.810016 3.907280 4.271627 19 H 3.689284 3.331247 2.629601 2.370284 4.447914 20 H 2.370194 2.629702 3.331671 3.689493 2.376810 21 H 4.808275 5.526429 5.526407 4.808067 5.028563 22 O 2.922521 3.783146 4.206359 3.873078 2.982982 23 O 3.873205 4.206253 3.783028 2.922346 4.508062 6 7 8 9 10 6 H 0.000000 7 H 2.467397 0.000000 8 H 4.288736 2.513353 0.000000 9 C 3.488082 3.996076 3.516588 0.000000 10 H 4.282225 4.906289 4.172544 1.107846 0.000000 11 H 3.889954 4.552069 4.216444 1.113046 1.769384 12 C 3.996361 3.488188 2.196143 1.541170 2.192639 13 H 4.905766 4.282080 2.456855 2.192699 2.323210 14 H 4.553752 3.890796 2.585457 2.175537 2.897440 15 C 5.419994 5.420064 4.161912 3.346840 2.728922 16 C 3.826960 3.362571 2.688246 3.216669 3.347535 17 C 3.362380 3.827403 3.722113 2.873922 2.838655 18 H 5.755666 5.755588 4.271284 3.029697 2.265958 19 H 3.939364 2.897520 2.377207 3.958369 4.275711 20 H 2.897469 3.940118 4.448274 3.349180 3.401171 21 H 6.293960 6.294084 5.028444 4.422522 3.728945 22 O 4.468174 5.072023 4.508050 2.934211 2.361355 23 O 5.071711 4.468121 2.982914 3.494005 3.317017 11 12 13 14 15 11 H 0.000000 12 C 2.175524 0.000000 13 H 2.898295 1.107857 0.000000 14 H 2.267158 1.113034 1.769291 0.000000 15 C 4.351092 3.345869 2.726375 4.349486 0.000000 16 C 4.308926 2.873430 2.836986 3.936135 2.289639 17 C 3.936681 3.216029 3.345465 4.308554 2.289628 18 H 3.869842 3.028681 2.263576 3.867903 1.097024 19 H 4.987717 3.348865 3.400041 4.281208 3.250039 20 H 4.281558 3.957942 4.273856 4.987856 3.250010 21 H 5.410593 4.421561 3.726487 5.408888 1.098029 22 O 3.932728 3.493102 3.314505 4.555055 1.455478 23 O 4.556026 2.933483 2.359386 3.931334 1.455493 16 17 18 19 20 16 C 0.000000 17 C 1.354091 0.000000 18 H 3.010921 3.010908 0.000000 19 H 1.069978 2.248472 3.952612 0.000000 20 H 2.248462 1.069981 3.952610 2.888097 0.000000 21 H 2.984770 2.984768 1.862489 3.827239 3.827188 22 O 2.266593 1.405937 2.083219 3.317580 2.065124 23 O 1.405941 2.266589 2.083234 2.065139 3.317562 21 22 23 21 H 0.000000 22 O 2.080036 0.000000 23 O 2.080035 2.334239 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8643518 1.0706537 1.0007127 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.5532688330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000061 0.000000 0.000197 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) = -0.225291271675E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-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=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.38D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.59D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.01D-05 Max=3.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.55D-06 Max=6.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.02D-06 Max=9.02D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 62 RMS=1.59D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.78D-08 Max=3.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.38D-09 Max=5.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017959854 -0.005785327 0.010239573 2 6 -0.000831754 -0.001748779 0.000606622 3 6 -0.000834020 0.001753764 0.000608631 4 6 -0.017949502 0.005785535 0.010240671 5 1 -0.001575938 -0.000506551 0.000986921 6 1 0.000530330 0.000201122 -0.000594508 7 1 0.000528879 -0.000200325 -0.000593937 8 1 -0.001575128 0.000506557 0.000987511 9 6 -0.001775568 -0.000175571 0.000496756 10 1 0.000135712 0.000036674 -0.000977859 11 1 0.000769644 0.000155631 0.000893221 12 6 -0.001805507 0.000176071 0.000497732 13 1 0.000129578 -0.000033205 -0.000974370 14 1 0.000763329 -0.000159410 0.000889690 15 6 0.002384538 -0.000001445 0.001183039 16 6 0.016563772 -0.001343437 -0.013961470 17 6 0.016564805 0.001342951 -0.013961330 18 1 0.000136616 0.000000029 0.000080691 19 1 -0.000212128 0.000159281 0.000460443 20 1 -0.000213529 -0.000159704 0.000461729 21 1 0.000211439 -0.000000449 0.000127840 22 8 0.003002929 -0.000363889 0.001153889 23 8 0.003011357 0.000360477 0.001148513 ------------------------------------------------------------------- Cartesian Forces: Max 0.017959854 RMS 0.005276558 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 = 0.000002426 at pt 34 Maximum DWI gradient std dev = 0.003939235 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 = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.54589 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225986 -1.388650 0.177147 2 6 0 -2.040661 -0.725311 -0.674144 3 6 0 -2.040551 0.726038 -0.673686 4 6 0 -1.225580 1.388795 0.177778 5 1 0 -1.017898 -2.452424 0.070582 6 1 0 -2.591245 -1.231180 -1.461725 7 1 0 -2.591268 1.232471 -1.460817 8 1 0 -1.017421 2.452611 0.071685 9 6 0 -0.727654 -0.770987 1.452505 10 1 0 0.276544 -1.162067 1.710097 11 1 0 -1.405431 -1.132032 2.258369 12 6 0 -0.726646 0.770469 1.452578 13 1 0 0.278329 1.160292 1.709088 14 1 0 -1.402958 1.132350 2.259281 15 6 0 2.352868 -0.000169 0.384645 16 6 0 0.708626 0.675926 -1.056707 17 6 0 0.708544 -0.675867 -1.056781 18 1 0 2.205460 -0.000229 1.471630 19 1 0 0.284382 1.446144 -1.665577 20 1 0 0.284294 -1.445953 -1.665818 21 1 0 3.394860 -0.000203 0.038245 22 8 0 1.685859 -1.167406 -0.173911 23 8 0 1.686004 1.167236 -0.173771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352187 0.000000 3 C 2.420607 1.451349 0.000000 4 C 2.777446 2.420656 1.352189 0.000000 5 H 1.089161 2.140929 3.420874 3.848323 0.000000 6 H 2.138838 1.085970 2.180590 3.378947 2.512931 7 H 3.378934 2.180581 1.085973 2.138816 4.289420 8 H 3.848364 3.420887 2.140894 1.089169 4.905035 9 C 1.502126 2.499742 2.912983 2.556857 2.195720 10 H 2.158442 3.353326 3.823126 3.333358 2.455323 11 H 2.104647 3.027965 3.528846 3.273496 2.584576 12 C 2.556924 2.913235 2.499864 1.502124 3.518776 13 H 3.332703 3.822696 3.353117 2.158441 4.173323 14 H 3.274453 3.530234 3.028846 2.104728 4.217734 15 C 3.844364 4.577113 4.577070 3.844126 4.180222 16 C 3.086680 3.109405 2.776183 2.402767 3.746764 17 C 2.402717 2.776146 3.109602 3.086714 2.721710 18 H 3.921507 4.812445 4.812323 3.921158 4.285584 19 H 3.703093 3.332264 2.628252 2.383533 4.461951 20 H 2.383433 2.628338 3.332683 3.703291 2.392441 21 H 4.826935 5.529753 5.529734 4.826723 5.048452 22 O 2.941264 3.785847 4.209636 3.890287 3.003557 23 O 3.890422 4.209530 3.785734 2.941088 4.524681 6 7 8 9 10 6 H 0.000000 7 H 2.463651 0.000000 8 H 4.289357 2.512826 0.000000 9 C 3.489625 3.996792 3.518836 0.000000 10 H 4.276616 4.900291 4.174283 1.108021 0.000000 11 H 3.905776 4.563927 4.216847 1.113172 1.769334 12 C 3.997060 3.489718 2.195681 1.541457 2.192579 13 H 4.899760 4.276458 2.455635 2.192641 2.322360 14 H 4.565543 3.906563 2.584048 2.174767 2.895976 15 C 5.419292 5.419373 4.180062 3.350239 2.723592 16 C 3.832785 3.370808 2.721969 3.233049 3.349645 17 C 3.370603 3.833244 3.746968 2.892790 2.842294 18 H 5.755709 5.755640 4.285234 3.032753 2.264388 19 H 3.934317 2.890838 2.392853 3.957565 4.265912 20 H 2.890762 3.935078 4.462306 3.347172 3.387840 21 H 6.292747 6.292885 5.048330 4.425988 3.724100 22 O 4.467231 5.070439 4.524661 2.937248 2.352804 23 O 5.070117 4.467192 3.003489 3.496745 3.310769 11 12 13 14 15 11 H 0.000000 12 C 2.174755 0.000000 13 H 2.896809 1.108031 0.000000 14 H 2.264383 1.113161 1.769242 0.000000 15 C 4.349341 3.349294 2.721127 4.347768 0.000000 16 C 4.327549 2.892310 2.840668 3.957637 2.288697 17 C 3.958182 3.232420 3.347626 4.327166 2.288685 18 H 3.865031 3.031762 2.262085 3.863135 1.096935 19 H 4.989971 3.346879 3.386755 4.283701 3.251748 20 H 4.284036 3.957135 4.264099 4.990077 3.251721 21 H 5.408584 4.425052 3.721725 5.406916 1.098062 22 O 3.933613 3.495856 3.308324 4.555227 1.455791 23 O 4.556195 2.936548 2.350906 3.932257 1.455805 16 17 18 19 20 16 C 0.000000 17 C 1.351793 0.000000 18 H 3.014994 3.014981 0.000000 19 H 1.069552 2.247994 3.952797 0.000000 20 H 2.247986 1.069554 3.952794 2.892097 0.000000 21 H 2.978577 2.978573 1.862597 3.830144 3.830097 22 O 2.265433 1.405779 2.083289 3.319615 2.065856 23 O 1.405785 2.265428 2.083304 2.065870 3.319601 21 22 23 21 H 0.000000 22 O 2.080398 0.000000 23 O 2.080397 2.334641 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8570064 1.0647814 0.9961117 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.1233645520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000054 0.000000 0.000193 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) = -0.258283830099E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-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=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.70D-05 Max=1.54D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=3.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.08D-06 Max=6.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.46D-07 Max=8.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.52D-07 Max=1.31D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.69D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.37D-09 Max=4.37D-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 -0.016887146 -0.005131114 0.009672479 2 6 -0.000949290 -0.001296903 0.000433912 3 6 -0.000951375 0.001302119 0.000434613 4 6 -0.016878607 0.005131876 0.009673380 5 1 -0.001721525 -0.000507874 0.001055838 6 1 0.000441205 0.000168907 -0.000502207 7 1 0.000440016 -0.000168217 -0.000501893 8 1 -0.001720602 0.000507825 0.001056413 9 6 -0.002049362 -0.000178865 0.000756728 10 1 0.000118704 0.000055862 -0.000995016 11 1 0.000792887 0.000122976 0.000898149 12 6 -0.002078072 0.000178880 0.000757588 13 1 0.000112868 -0.000052616 -0.000991756 14 1 0.000786944 -0.000126685 0.000894858 15 6 0.002432064 -0.000001483 0.001144097 16 6 0.015595183 -0.000913393 -0.013114521 17 6 0.015595453 0.000912613 -0.013114406 18 1 0.000133432 0.000000043 0.000077731 19 1 0.000026219 0.000111700 0.000219663 20 1 0.000025144 -0.000111997 0.000220607 21 1 0.000223103 -0.000000418 0.000143327 22 8 0.003252472 -0.000222099 0.000892909 23 8 0.003260285 0.000218864 0.000887507 ------------------------------------------------------------------- Cartesian Forces: Max 0.016887146 RMS 0.004966651 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 = 0.000001450 at pt 34 Maximum DWI gradient std dev = 0.003090203 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 = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 1.80358 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.241391 -1.393153 0.185943 2 6 0 -2.041567 -0.726403 -0.673785 3 6 0 -2.041459 0.727135 -0.673327 4 6 0 -1.240977 1.393299 0.186575 5 1 0 -1.037667 -2.458029 0.082604 6 1 0 -2.586863 -1.229529 -1.466996 7 1 0 -2.586898 1.230827 -1.466086 8 1 0 -1.037180 2.458215 0.083714 9 6 0 -0.729677 -0.771132 1.453300 10 1 0 0.278034 -1.161425 1.699072 11 1 0 -1.396782 -1.130972 2.268601 12 6 0 -0.728695 0.770615 1.453374 13 1 0 0.279754 1.159684 1.698098 14 1 0 -1.394372 1.131248 2.269475 15 6 0 2.355164 -0.000170 0.385694 16 6 0 0.722844 0.675085 -1.068589 17 6 0 0.722763 -0.675027 -1.068662 18 1 0 2.206898 -0.000229 1.472478 19 1 0 0.285475 1.447614 -1.664487 20 1 0 0.285376 -1.447426 -1.664720 21 1 0 3.397416 -0.000207 0.039935 22 8 0 1.688231 -1.167522 -0.173379 23 8 0 1.688382 1.167349 -0.173242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350544 0.000000 3 C 2.423649 1.453539 0.000000 4 C 2.786452 2.423696 1.350547 0.000000 5 H 1.089102 2.139735 3.424077 3.858092 0.000000 6 H 2.137587 1.086125 2.180806 3.380079 2.512067 7 H 3.380068 2.180797 1.086129 2.137566 4.290246 8 H 3.858132 3.424090 2.139702 1.089109 4.916244 9 C 1.501651 2.499510 2.913438 2.559450 2.195288 10 H 2.156829 3.346677 3.817720 3.334915 2.454633 11 H 2.104840 3.039253 3.538801 3.275828 2.582369 12 C 2.559517 2.913675 2.499619 1.501649 3.521167 13 H 3.334287 3.817287 3.346458 2.156827 4.175316 14 H 3.276753 3.540129 3.040085 2.104917 4.218122 15 C 3.862060 4.580519 4.580479 3.861818 4.200504 16 C 3.116035 3.124422 2.792904 2.438824 3.773731 17 C 2.438778 2.792864 3.124623 3.116066 2.757467 18 H 3.935239 4.814897 4.814777 3.934884 4.301132 19 H 3.718247 3.335111 2.629849 2.399882 4.478513 20 H 2.399774 2.629922 3.335527 3.718436 2.413483 21 H 4.845631 5.533470 5.533456 4.845416 5.070766 22 O 2.960187 3.788983 4.213106 3.907382 3.026790 23 O 3.907525 4.212999 3.788877 2.960011 4.543145 6 7 8 9 10 6 H 0.000000 7 H 2.460357 0.000000 8 H 4.290184 2.511969 0.000000 9 C 3.491046 3.997490 3.521223 0.000000 10 H 4.270394 4.893765 4.176238 1.108248 0.000000 11 H 3.921823 4.576282 4.217263 1.113206 1.769265 12 C 3.997740 3.491126 2.195251 1.541747 2.192407 13 H 4.893225 4.270224 2.454940 2.192470 2.321110 14 H 4.577830 3.922557 2.581856 2.174169 2.894590 15 C 5.419171 5.419263 4.200338 3.354163 2.718077 16 C 3.839329 3.379534 2.757723 3.249813 3.351205 17 C 3.379315 3.839802 3.773933 2.911892 2.845122 18 H 5.756026 5.755965 4.300773 3.036138 2.262794 19 H 3.931466 2.887366 2.413904 3.959036 4.256838 20 H 2.887271 3.932233 4.478862 3.348097 3.375937 21 H 6.292350 6.292500 5.070640 4.429991 3.719100 22 O 4.466959 5.069507 4.543119 2.941002 2.344092 23 O 5.069176 4.466933 3.026722 3.500052 3.304215 11 12 13 14 15 11 H 0.000000 12 C 2.174159 0.000000 13 H 2.895401 1.108257 0.000000 14 H 2.262221 1.113196 1.769175 0.000000 15 C 4.347545 3.353242 2.715694 4.346005 0.000000 16 C 4.346434 2.911423 2.843540 3.979116 2.288094 17 C 3.979658 3.249196 3.349236 4.346039 2.288081 18 H 3.859910 3.035172 2.260573 3.858056 1.096851 19 H 4.994824 3.347823 3.374894 4.289293 3.253142 20 H 4.289617 3.958605 4.255067 4.994898 3.253116 21 H 5.406470 4.429082 3.716809 5.404838 1.098107 22 O 3.934706 3.499176 3.301836 4.555692 1.456046 23 O 4.556656 2.940330 2.342265 3.933389 1.456060 16 17 18 19 20 16 C 0.000000 17 C 1.350112 0.000000 18 H 3.019186 3.019173 0.000000 19 H 1.069199 2.247628 3.953310 0.000000 20 H 2.247622 1.069202 3.953307 2.895040 0.000000 21 H 2.972907 2.972901 1.862663 3.832156 3.832112 22 O 2.264635 1.405779 2.083371 3.321154 2.066506 23 O 1.405785 2.264630 2.083385 2.066520 3.321142 21 22 23 21 H 0.000000 22 O 2.080730 0.000000 23 O 2.080729 2.334871 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8496966 1.0586722 0.9914013 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.6772412111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000054 0.000000 0.000187 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) = -0.289330451885E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-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=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.60D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.37D-05 Max=1.50D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.86D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.69D-06 Max=5.53D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.83D-07 Max=7.78D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.48D-07 Max=1.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.65D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.32D-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 -0.015705286 -0.004418415 0.009001705 2 6 -0.001003447 -0.000954447 0.000297467 3 6 -0.001005318 0.000959751 0.000297035 4 6 -0.015698512 0.004419713 0.009002383 5 1 -0.001799368 -0.000484803 0.001088522 6 1 0.000355536 0.000137369 -0.000414204 7 1 0.000354611 -0.000136796 -0.000414126 8 1 -0.001798405 0.000484732 0.001089076 9 6 -0.002243774 -0.000166824 0.000958396 10 1 0.000093595 0.000070174 -0.000982235 11 1 0.000787425 0.000088315 0.000869882 12 6 -0.002271223 0.000166440 0.000959382 13 1 0.000088103 -0.000067156 -0.000979130 14 1 0.000781792 -0.000091910 0.000866866 15 6 0.002432483 -0.000001493 0.001079287 16 6 0.014499042 -0.000620015 -0.012085194 17 6 0.014498715 0.000619001 -0.012085017 18 1 0.000122716 0.000000051 0.000072056 19 1 0.000214268 0.000074850 0.000024292 20 1 0.000213412 -0.000075063 0.000025000 21 1 0.000230319 -0.000000393 0.000157454 22 8 0.003423000 -0.000086892 0.000588207 23 8 0.003430317 0.000083809 0.000582894 ------------------------------------------------------------------- Cartesian Forces: Max 0.015705286 RMS 0.004615293 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000842 at pt 34 Maximum DWI gradient std dev = 0.002567201 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 = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.06128 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256706 -1.397269 0.194695 2 6 0 -2.042586 -0.727260 -0.673533 3 6 0 -2.042479 0.727997 -0.673077 4 6 0 -1.256286 1.397417 0.195327 5 1 0 -1.059462 -2.463734 0.095716 6 1 0 -2.583126 -1.228108 -1.471631 7 1 0 -2.583170 1.229412 -1.470720 8 1 0 -1.058962 2.463919 0.096832 9 6 0 -0.732013 -0.771269 1.454327 10 1 0 0.279338 -1.160612 1.687535 11 1 0 -1.387725 -1.130243 2.279140 12 6 0 -0.731058 0.770751 1.454402 13 1 0 0.280991 1.158904 1.686597 14 1 0 -1.385379 1.130477 2.279978 15 6 0 2.357612 -0.000172 0.386746 16 6 0 0.736965 0.674462 -1.080267 17 6 0 0.736883 -0.674405 -1.080340 18 1 0 2.208278 -0.000228 1.473306 19 1 0 0.288687 1.448665 -1.665272 20 1 0 0.288578 -1.448480 -1.665498 21 1 0 3.400224 -0.000212 0.041911 22 8 0 1.690886 -1.167551 -0.173046 23 8 0 1.691042 1.167376 -0.172914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349199 0.000000 3 C 2.426360 1.455257 0.000000 4 C 2.794685 2.426404 1.349203 0.000000 5 H 1.089060 2.138602 3.427027 3.867447 0.000000 6 H 2.136503 1.086274 2.180902 3.381217 2.510956 7 H 3.381207 2.180895 1.086277 2.136483 4.291239 8 H 3.867486 3.427040 2.138572 1.089066 4.927653 9 C 1.501284 2.499466 2.913927 2.561863 2.194878 10 H 2.154997 3.339726 3.811846 3.335916 2.454466 11 H 2.105559 3.051150 3.549274 3.278508 2.579398 12 C 2.561928 2.914147 2.499564 1.501281 3.523602 13 H 3.335311 3.811409 3.339499 2.154993 4.177466 14 H 3.279399 3.550540 3.051934 2.105633 4.218480 15 C 3.879698 4.584167 4.584131 3.879453 4.222585 16 C 3.145206 3.139452 2.809623 2.474441 3.802415 17 C 2.474398 2.809579 3.139658 3.145234 2.794935 18 H 3.948757 4.817400 4.817282 3.948398 4.317955 19 H 3.734576 3.339615 2.634037 2.418967 4.497271 20 H 2.418852 2.634099 3.340028 3.734757 2.439227 21 H 4.864371 5.537566 5.537555 4.864154 5.095158 22 O 2.979312 3.792513 4.216770 3.924358 3.052333 23 O 3.924507 4.216663 3.792413 2.979138 4.563156 6 7 8 9 10 6 H 0.000000 7 H 2.457519 0.000000 8 H 4.291178 2.510864 0.000000 9 C 3.492356 3.998176 3.523653 0.000000 10 H 4.263635 4.886793 4.178350 1.108514 0.000000 11 H 3.937873 4.588955 4.217648 1.113165 1.769185 12 C 3.998407 3.492424 2.194843 1.542020 2.192125 13 H 4.886245 4.263454 2.454769 2.192189 2.319516 14 H 4.590434 3.938557 2.578903 2.173758 2.893330 15 C 5.419620 5.419722 4.222413 3.358586 2.712544 16 C 3.846550 3.388764 2.795188 3.266834 3.352260 17 C 3.388533 3.847034 3.802614 2.931140 2.847259 18 H 5.756552 5.756499 4.317588 3.039766 2.261237 19 H 3.930639 2.886778 2.439654 3.962554 4.248498 20 H 2.886665 3.931410 4.497615 3.351647 3.365381 21 H 6.292775 6.292936 5.095027 4.434505 3.714100 22 O 4.467345 5.069215 4.563121 2.945475 2.335440 23 O 5.068878 4.467330 3.052263 3.503920 3.297531 11 12 13 14 15 11 H 0.000000 12 C 2.173749 0.000000 13 H 2.894118 1.108522 0.000000 14 H 2.260722 1.113155 1.769096 0.000000 15 C 4.345776 3.357692 2.710244 4.344270 0.000000 16 C 4.365419 2.930684 2.845722 4.000443 2.287740 17 C 4.000982 3.266228 3.350343 4.365013 2.287727 18 H 3.854548 3.038826 2.259096 3.852738 1.096774 19 H 5.001951 3.351390 3.364379 4.297528 3.254283 20 H 4.297841 3.962124 4.246770 5.001993 3.254259 21 H 5.404315 4.433623 3.711894 5.402722 1.098158 22 O 3.936046 3.503058 3.295219 4.556498 1.456250 23 O 4.557459 2.944832 2.333687 3.934769 1.456264 16 17 18 19 20 16 C 0.000000 17 C 1.348867 0.000000 18 H 3.023359 3.023347 0.000000 19 H 1.068913 2.247321 3.954086 0.000000 20 H 2.247316 1.068915 3.954083 2.897145 0.000000 21 H 2.967729 2.967721 1.862694 3.833456 3.833415 22 O 2.264073 1.405880 2.083462 3.322272 2.067076 23 O 1.405886 2.264067 2.083476 2.067089 3.322261 21 22 23 21 H 0.000000 22 O 2.081039 0.000000 23 O 2.081038 2.334928 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8425145 1.0523593 0.9865993 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.2196497802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000060 0.000000 0.000182 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318247983520E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-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=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.84D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.12D-05 Max=1.46D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.66D-05 Max=2.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=4.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.26D-07 Max=7.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.43D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.56D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.10D-09 Max=3.67D-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 -0.014497107 -0.003715428 0.008297031 2 6 -0.001020108 -0.000700538 0.000190712 3 6 -0.001021702 0.000705805 0.000189329 4 6 -0.014491972 0.003717183 0.008297507 5 1 -0.001818235 -0.000443762 0.001090132 6 1 0.000278867 0.000108498 -0.000336157 7 1 0.000278198 -0.000108036 -0.000336284 8 1 -0.001817282 0.000443692 0.001090653 9 6 -0.002369853 -0.000145511 0.001103524 10 1 0.000063204 0.000079080 -0.000945895 11 1 0.000758903 0.000056978 0.000819213 12 6 -0.002396021 0.000144836 0.001104799 13 1 0.000058091 -0.000076278 -0.000942900 14 1 0.000753531 -0.000060421 0.000816496 15 6 0.002397462 -0.000001478 0.000997524 16 6 0.013359242 -0.000422813 -0.010978454 17 6 0.013358449 0.000421629 -0.010978157 18 1 0.000106312 0.000000056 0.000064444 19 1 0.000351997 0.000048340 -0.000122752 20 1 0.000351289 -0.000048500 -0.000122201 21 1 0.000233882 -0.000000375 0.000170025 22 8 0.003537981 0.000026147 0.000268268 23 8 0.003544871 -0.000029103 0.000263142 ------------------------------------------------------------------- Cartesian Forces: Max 0.014497107 RMS 0.004251555 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 = 0.000000455 at pt 34 Maximum DWI gradient std dev = 0.002306022 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 = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 2.31899 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271953 -1.400976 0.203399 2 6 0 -2.043703 -0.727935 -0.673374 3 6 0 -2.043598 0.728678 -0.672919 4 6 0 -1.271528 1.401126 0.204032 5 1 0 -1.082953 -2.469387 0.109751 6 1 0 -2.579994 -1.226910 -1.475685 7 1 0 -2.580046 1.228219 -1.474777 8 1 0 -1.082442 2.469571 0.110874 9 6 0 -0.734650 -0.771389 1.455568 10 1 0 0.280371 -1.159664 1.675645 11 1 0 -1.378431 -1.129833 2.289821 12 6 0 -0.733723 0.770870 1.455645 13 1 0 0.281957 1.157990 1.674744 14 1 0 -1.376151 1.130021 2.290623 15 6 0 2.360209 -0.000174 0.387790 16 6 0 0.750988 0.673993 -1.091687 17 6 0 0.750905 -0.673937 -1.091760 18 1 0 2.209531 -0.000228 1.474094 19 1 0 0.293725 1.449396 -1.667662 20 1 0 0.293608 -1.449214 -1.667882 21 1 0 3.403290 -0.000217 0.044203 22 8 0 1.693837 -1.167502 -0.172949 23 8 0 1.693999 1.167325 -0.172820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348077 0.000000 3 C 2.428743 1.456612 0.000000 4 C 2.802102 2.428784 1.348080 0.000000 5 H 1.089033 2.137517 3.429727 3.876251 0.000000 6 H 2.135555 1.086411 2.180935 3.382322 2.509679 7 H 3.382314 2.180928 1.086414 2.135536 4.292354 8 H 3.876288 3.429739 2.137489 1.089039 4.938958 9 C 1.501000 2.499580 2.914447 2.564059 2.194479 10 H 2.153009 3.332506 3.805577 3.336417 2.454802 11 H 2.106659 3.063434 3.560103 3.281417 2.575736 12 C 2.564123 2.914649 2.499667 1.500997 3.525997 13 H 3.335836 3.805136 3.332272 2.153004 4.179718 14 H 3.282272 3.561306 3.064171 2.106729 4.218757 15 C 3.897287 4.588043 4.588010 3.897040 4.246138 16 C 3.174119 3.154470 2.826317 2.509618 3.832445 17 C 2.509577 2.826268 3.154679 3.174146 2.833779 18 H 3.962006 4.819872 4.819758 3.961644 4.335739 19 H 3.751911 3.345586 2.640459 2.440407 4.517887 20 H 2.440286 2.640513 3.345996 3.752086 2.468938 21 H 4.883172 5.542041 5.542034 4.882954 5.121277 22 O 2.998676 3.796426 4.220650 3.941238 3.079836 23 O 3.941392 4.220542 3.796332 2.998505 4.584428 6 7 8 9 10 6 H 0.000000 7 H 2.455129 0.000000 8 H 4.292296 2.509594 0.000000 9 C 3.493571 3.998855 3.526043 0.000000 10 H 4.256418 4.879460 4.180563 1.108810 0.000000 11 H 3.953759 4.601791 4.217952 1.113065 1.769103 12 C 3.999067 3.493629 2.194447 1.542259 2.191745 13 H 4.878905 4.256228 2.455100 2.191810 2.317654 14 H 4.603199 3.954396 2.575260 2.173523 2.892217 15 C 5.420611 5.420721 4.245959 3.363492 2.707160 16 C 3.854391 3.398486 2.834029 3.284016 3.352895 17 C 3.398244 3.854884 3.832641 2.950467 2.848836 18 H 5.757213 5.757167 4.335361 3.043556 2.259773 19 H 3.931632 2.888716 2.469369 3.967872 4.240882 20 H 2.888589 3.932406 4.518225 3.357484 3.356067 21 H 6.294008 6.294177 5.121142 4.439506 3.709252 22 O 4.468365 5.069547 4.584384 2.950682 2.327069 23 O 5.069204 4.468361 3.079765 3.508360 3.290903 11 12 13 14 15 11 H 0.000000 12 C 2.173515 0.000000 13 H 2.892981 1.108816 0.000000 14 H 2.259855 1.113056 1.769014 0.000000 15 C 4.344108 3.362624 2.704944 4.342637 0.000000 16 C 4.384382 2.950026 2.847347 4.021530 2.287563 17 C 4.022064 3.283422 3.351032 4.383965 2.287550 18 H 3.849011 3.042643 2.257713 3.847246 1.096704 19 H 5.011008 3.357245 3.355106 4.307959 3.255225 20 H 4.308263 3.967442 4.239198 5.011019 3.255203 21 H 5.402193 4.438651 3.707132 5.400639 1.098213 22 O 3.937700 3.507513 3.288660 4.557700 1.456411 23 O 4.558657 2.950069 2.325391 3.936466 1.456424 16 17 18 19 20 16 C 0.000000 17 C 1.347930 0.000000 18 H 3.027401 3.027389 0.000000 19 H 1.068685 2.247047 3.955041 0.000000 20 H 2.247043 1.068686 3.955039 2.898610 0.000000 21 H 2.963024 2.963016 1.862700 3.834222 3.834182 22 O 2.263658 1.406038 2.083559 3.323046 2.067566 23 O 1.406045 2.263652 2.083573 2.067579 3.323037 21 22 23 21 H 0.000000 22 O 2.081331 0.000000 23 O 2.081329 2.334826 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8355231 1.0458662 0.9817130 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.7539322734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000070 0.000000 0.000178 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) = -0.344977023287E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-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=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.68D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=5.91D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.91D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=2.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=4.44D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.74D-07 Max=7.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.38D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.44D-08 Max=2.21D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.60D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013309624 -0.003061798 0.007596463 2 6 -0.001016963 -0.000514595 0.000110492 3 6 -0.001018224 0.000519717 0.000108351 4 6 -0.013305947 0.003063892 0.007596776 5 1 -0.001788970 -0.000391136 0.001066224 6 1 0.000213849 0.000083385 -0.000270284 7 1 0.000213418 -0.000083023 -0.000270580 8 1 -0.001788067 0.000391083 0.001066704 9 6 -0.002441453 -0.000120386 0.001199001 10 1 0.000030148 0.000082887 -0.000892186 11 1 0.000713066 0.000031763 0.000755183 12 6 -0.002466317 0.000119535 0.001200661 13 1 0.000025433 -0.000080283 -0.000889283 14 1 0.000707927 -0.000035021 0.000752777 15 6 0.002336421 -0.000001446 0.000905922 16 6 0.012224276 -0.000290575 -0.009862976 17 6 0.012223157 0.000289273 -0.009862554 18 1 0.000086166 0.000000058 0.000055585 19 1 0.000445174 0.000030296 -0.000225451 20 1 0.000444562 -0.000030425 -0.000225001 21 1 0.000234477 -0.000000360 0.000180945 22 8 0.003615490 0.000109392 -0.000045953 23 8 0.003621997 -0.000112232 -0.000050815 ------------------------------------------------------------------- Cartesian Forces: Max 0.013309624 RMS 0.003892741 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 = 0.000000203 at pt 34 Maximum DWI gradient std dev = 0.002253484 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 = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 2.57671 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.287153 -1.404270 0.212056 2 6 0 -2.044916 -0.728468 -0.673289 3 6 0 -2.044813 0.729217 -0.672837 4 6 0 -1.286725 1.404423 0.212690 5 1 0 -1.107824 -2.474854 0.124541 6 1 0 -2.577410 -1.225922 -1.479233 7 1 0 -2.577465 1.227236 -1.478330 8 1 0 -1.107300 2.475037 0.125671 9 6 0 -0.737584 -0.771487 1.457006 10 1 0 0.281054 -1.158622 1.663552 11 1 0 -1.369065 -1.129700 2.300514 12 6 0 -0.736686 0.770967 1.457085 13 1 0 0.282573 1.156982 1.662690 14 1 0 -1.366853 1.129843 2.301282 15 6 0 2.362952 -0.000175 0.388815 16 6 0 0.764911 0.673635 -1.102811 17 6 0 0.764826 -0.673581 -1.102883 18 1 0 2.210593 -0.000227 1.474822 19 1 0 0.300314 1.449891 -1.671386 20 1 0 0.300188 -1.449710 -1.671601 21 1 0 3.406621 -0.000222 0.046840 22 8 0 1.697107 -1.167387 -0.173116 23 8 0 1.697274 1.167207 -0.172991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347126 0.000000 3 C 2.430813 1.457685 0.000000 4 C 2.808693 2.430850 1.347129 0.000000 5 H 1.089021 2.136478 3.432176 3.884400 0.000000 6 H 2.134720 1.086534 2.180941 3.383369 2.508307 7 H 3.383362 2.180935 1.086536 2.134703 4.293543 8 H 3.884435 3.432186 2.136453 1.089027 4.949891 9 C 1.500780 2.499825 2.914994 2.566021 2.194083 10 H 2.150920 3.325055 3.798987 3.336484 2.455606 11 H 2.108022 3.075917 3.571137 3.284443 2.571487 12 C 2.566080 2.915178 2.499901 1.500776 3.528282 13 H 3.335924 3.798542 3.324815 2.150912 4.182025 14 H 3.285262 3.572276 3.076607 2.108087 4.218902 15 C 3.914842 4.592143 4.592113 3.914595 4.270850 16 C 3.202738 3.169465 2.842976 2.544367 3.863484 17 C 2.544325 2.842924 3.169677 3.202763 2.873669 18 H 3.974939 4.822248 4.822137 3.974576 4.354185 19 H 3.770098 3.352842 2.648790 2.463839 4.540025 20 H 2.463713 2.648836 3.353249 3.770267 2.501908 21 H 4.902057 5.546908 5.546904 4.901840 5.148791 22 O 3.018324 3.800732 4.224783 3.958068 3.108972 23 O 3.958227 4.224674 3.800644 3.018157 4.606702 6 7 8 9 10 6 H 0.000000 7 H 2.453158 0.000000 8 H 4.293488 2.508229 0.000000 9 C 3.494706 3.999532 3.528322 0.000000 10 H 4.248816 4.871845 4.182831 1.109124 0.000000 11 H 3.969363 4.614655 4.218126 1.112920 1.769025 12 C 3.999724 3.494755 2.194053 1.542454 2.191286 13 H 4.871285 4.248619 2.455899 2.191351 2.315604 14 H 4.615990 3.969954 2.571030 2.173439 2.891257 15 C 5.422106 5.422222 4.270664 3.368868 2.702083 16 C 3.862786 3.408661 2.873916 3.301292 3.353214 17 C 3.408410 3.863286 3.863677 2.969824 2.849994 18 H 5.757928 5.757888 4.353797 3.047442 2.258455 19 H 3.934233 2.892829 2.502343 3.974744 4.233972 20 H 2.892690 3.935007 4.540357 3.365284 3.347886 21 H 6.296020 6.296196 5.148651 4.444980 3.704702 22 O 4.469996 5.070480 4.606650 2.956646 2.319188 23 O 5.070134 4.470001 3.108899 3.513397 3.284517 11 12 13 14 15 11 H 0.000000 12 C 2.173433 0.000000 13 H 2.891996 1.109130 0.000000 14 H 2.259544 1.112911 1.768938 0.000000 15 C 4.342622 3.368028 2.699953 4.341188 0.000000 16 C 4.403236 2.969399 2.848556 4.042325 2.287511 17 C 4.042851 3.300711 3.351407 4.402810 2.287498 18 H 3.843361 3.046557 2.256477 3.841642 1.096642 19 H 5.021663 3.365061 3.346965 4.320182 3.256010 20 H 4.320475 3.974316 4.232334 5.021645 3.255988 21 H 5.400180 4.444155 3.702671 5.398668 1.098268 22 O 3.939755 3.512566 3.282344 4.559360 1.456537 23 O 4.560312 2.956064 2.317587 3.938566 1.456549 16 17 18 19 20 16 C 0.000000 17 C 1.347216 0.000000 18 H 3.031217 3.031207 0.000000 19 H 1.068504 2.246797 3.956088 0.000000 20 H 2.246794 1.068505 3.956087 2.899600 0.000000 21 H 2.958786 2.958777 1.862690 3.834615 3.834577 22 O 2.263335 1.406222 2.083658 3.323550 2.067981 23 O 1.406229 2.263329 2.083672 2.067993 3.323542 21 22 23 21 H 0.000000 22 O 2.081608 0.000000 23 O 2.081606 2.334594 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8287633 1.0392082 0.9767415 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.2822580834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000084 0.000000 0.000175 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.369533559432E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=5.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.73D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.51D-05 Max=2.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=4.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.25D-07 Max=7.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.32D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.32D-08 Max=2.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.57D-09 Max=3.52D-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 -0.012167953 -0.002477804 0.006918988 2 6 -0.001005303 -0.000379406 0.000055334 3 6 -0.001006189 0.000384288 0.000052630 4 6 -0.012165534 0.002480122 0.006919182 5 1 -0.001722644 -0.000332668 0.001022282 6 1 0.000161008 0.000062471 -0.000216519 7 1 0.000160792 -0.000062195 -0.000216951 8 1 -0.001721816 0.000332640 0.001022714 9 6 -0.002472374 -0.000095548 0.001253432 10 1 -0.000003330 0.000082468 -0.000826731 11 1 0.000655209 0.000013365 0.000684700 12 6 -0.002495897 0.000094634 0.001255525 13 1 -0.000007638 -0.000080044 -0.000823911 14 1 0.000650291 -0.000016413 0.000682609 15 6 0.002257122 -0.000001398 0.000810223 16 6 0.011122537 -0.000201391 -0.008781744 17 6 0.011121189 0.000200013 -0.008781207 18 1 0.000064090 0.000000057 0.000046055 19 1 0.000501667 0.000018503 -0.000290995 20 1 0.000501121 -0.000018614 -0.000290609 21 1 0.000232675 -0.000000345 0.000190174 22 8 0.003667420 0.000161736 -0.000340322 23 8 0.003673557 -0.000164472 -0.000344861 ------------------------------------------------------------------- Cartesian Forces: Max 0.012167953 RMS 0.003548710 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 = 0.000000041 at pt 33 Maximum DWI gradient std dev = 0.002353390 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 2.83443 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.302324 -1.407159 0.220669 2 6 0 -2.046234 -0.728890 -0.673260 3 6 0 -2.046131 0.729646 -0.672812 4 6 0 -1.301894 1.407315 0.221303 5 1 0 -1.133772 -2.480025 0.139918 6 1 0 -2.575303 -1.225125 -1.482350 7 1 0 -2.575361 1.226443 -1.481455 8 1 0 -1.133236 2.480207 0.141055 9 6 0 -0.740816 -0.771562 1.458628 10 1 0 0.281317 -1.157523 1.651393 11 1 0 -1.359782 -1.129793 2.311123 12 6 0 -0.739948 0.771042 1.458710 13 1 0 0.282769 1.155918 1.650573 14 1 0 -1.357642 1.129889 2.311857 15 6 0 2.365842 -0.000177 0.389813 16 6 0 0.778733 0.673358 -1.113610 17 6 0 0.778646 -0.673306 -1.113682 18 1 0 2.211407 -0.000226 1.475472 19 1 0 0.308207 1.450213 -1.676197 20 1 0 0.308073 -1.450034 -1.676406 21 1 0 3.410226 -0.000227 0.049856 22 8 0 1.700726 -1.167223 -0.173574 23 8 0 1.700899 1.167041 -0.173454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346313 0.000000 3 C 2.432589 1.458536 0.000000 4 C 2.814475 2.432624 1.346316 0.000000 5 H 1.089023 2.135490 3.434372 3.891825 0.000000 6 H 2.133984 1.086642 2.180941 3.384339 2.506899 7 H 3.384333 2.180936 1.086644 2.133968 4.294756 8 H 3.891857 3.434382 2.135468 1.089028 4.960232 9 C 1.500606 2.500176 2.915563 2.567740 2.193685 10 H 2.148769 3.317413 3.792143 3.336182 2.456836 11 H 2.109557 3.088443 3.582241 3.287494 2.566775 12 C 2.567795 2.915729 2.500243 1.500601 3.530402 13 H 3.335643 3.791696 3.317167 2.148760 4.184346 14 H 3.288274 3.583314 3.089088 2.109619 4.218876 15 C 3.932385 4.596472 4.596446 3.932139 4.296439 16 C 3.231045 3.184438 2.859602 2.578700 3.895232 17 C 2.578657 2.859547 3.184651 3.231070 2.914291 18 H 3.987518 4.824469 4.824361 3.987154 4.373023 19 H 3.788996 3.361215 2.658741 2.488930 4.563370 20 H 2.488797 2.658780 3.361618 3.789160 2.537485 21 H 4.921053 5.552188 5.552188 4.920837 5.177395 22 O 3.038307 3.805460 4.229218 3.974909 3.139443 23 O 3.975071 4.229109 3.805378 3.038145 4.629757 6 7 8 9 10 6 H 0.000000 7 H 2.451568 0.000000 8 H 4.294705 2.506828 0.000000 9 C 3.495771 4.000208 3.530438 0.000000 10 H 4.240896 4.864015 4.185112 1.109451 0.000000 11 H 3.984597 4.627432 4.218130 1.112742 1.768959 12 C 4.000381 3.495812 2.193659 1.542604 2.190770 13 H 4.863451 4.240693 2.457123 2.190833 2.313442 14 H 4.628693 3.985145 2.566340 2.173474 2.890442 15 C 5.424058 5.424180 4.296247 3.374718 2.697458 16 C 3.871662 3.419233 2.914535 3.318619 3.353326 17 C 3.418976 3.872165 3.895421 2.989180 2.850867 18 H 5.758618 5.758583 4.372626 3.051371 2.257329 19 H 3.938228 2.898786 2.537923 3.982946 4.227750 20 H 2.898638 3.939000 4.563697 3.374749 3.340737 21 H 6.298777 6.298959 5.177250 4.450926 3.700585 22 O 4.472211 5.071993 4.629696 2.963403 2.311995 23 O 5.071644 4.472225 3.139370 3.519069 3.278548 11 12 13 14 15 11 H 0.000000 12 C 2.173470 0.000000 13 H 2.891154 1.109455 0.000000 14 H 2.259683 1.112734 1.768876 0.000000 15 C 4.341398 3.373907 2.695416 4.340004 0.000000 16 C 4.421922 2.988773 2.849483 4.062800 2.287541 17 C 4.063317 3.318052 3.351576 4.421488 2.287529 18 H 3.837659 3.050513 2.255432 3.835989 1.096588 19 H 5.033620 3.374544 3.339859 4.333848 3.256668 20 H 4.334129 3.982521 4.226159 5.033573 3.256648 21 H 5.398354 4.450131 3.698643 5.396886 1.098321 22 O 3.942312 3.518254 3.276447 4.561547 1.456634 23 O 4.562492 2.962855 2.310474 3.941170 1.456646 16 17 18 19 20 16 C 0.000000 17 C 1.346664 0.000000 18 H 3.034735 3.034725 0.000000 19 H 1.068364 2.246568 3.957140 0.000000 20 H 2.246565 1.068365 3.957140 2.900247 0.000000 21 H 2.955017 2.955007 1.862673 3.834782 3.834745 22 O 2.263069 1.406410 2.083754 3.323847 2.068325 23 O 1.406417 2.263063 2.083768 2.068336 3.323840 21 22 23 21 H 0.000000 22 O 2.081872 0.000000 23 O 2.081870 2.334265 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8222599 1.0323941 0.9716780 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.8058778388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000101 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000045 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) = -0.391980470620E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-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=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.57D-05 Max=1.39D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.46D-05 Max=2.16D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.81D-06 Max=3.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.83D-07 Max=7.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 56 RMS=1.27D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.20D-08 Max=1.98D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.35D-09 Max=3.46D-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 -0.011083921 -0.001971270 0.006273000 2 6 -0.000991958 -0.000281523 0.000024012 3 6 -0.000992443 0.000286087 0.000020935 4 6 -0.011082555 0.001973701 0.006273113 5 1 -0.001629479 -0.000273094 0.000963434 6 1 0.000119392 0.000045709 -0.000173526 7 1 0.000119368 -0.000045503 -0.000174061 8 1 -0.001628747 0.000273093 0.000963816 9 6 -0.002474594 -0.000073577 0.001275230 10 1 -0.000035459 0.000078983 -0.000754304 11 1 0.000589881 0.000001120 0.000612657 12 6 -0.002496734 0.000072705 0.001277767 13 1 -0.000039358 -0.000076721 -0.000751575 14 1 0.000585186 -0.000003942 0.000610876 15 6 0.002165922 -0.000001341 0.000714928 16 6 0.010070747 -0.000140678 -0.007760280 17 6 0.010069244 0.000139263 -0.007759646 18 1 0.000041627 0.000000054 0.000036320 19 1 0.000529440 0.000010989 -0.000327334 20 1 0.000528936 -0.000011086 -0.000326987 21 1 0.000228938 -0.000000330 0.000197690 22 8 0.003700408 0.000186438 -0.000605946 23 8 0.003706159 -0.000189076 -0.000610121 ------------------------------------------------------------------- Cartesian Forces: Max 0.011083921 RMS 0.003224692 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 = 0.000000064 at pt 70 Maximum DWI gradient std dev = 0.002551381 at pt 72 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 = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 3.09216 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.317479 -1.409661 0.229236 2 6 0 -2.047669 -0.729225 -0.673264 3 6 0 -2.047567 0.729987 -0.672821 4 6 0 -1.317047 1.409821 0.229870 5 1 0 -1.160522 -2.484815 0.155719 6 1 0 -2.573608 -1.224495 -1.485108 7 1 0 -2.573665 1.225816 -1.484222 8 1 0 -1.159975 2.484997 0.156862 9 6 0 -0.744359 -0.771614 1.460423 10 1 0 0.281097 -1.156401 1.639295 11 1 0 -1.350730 -1.130060 2.321574 12 6 0 -0.743521 0.771093 1.460509 13 1 0 0.282482 1.154831 1.638519 14 1 0 -1.348665 1.130109 2.322277 15 6 0 2.368881 -0.000179 0.390775 16 6 0 0.792451 0.673141 -1.124066 17 6 0 0.792362 -0.673090 -1.124137 18 1 0 2.211923 -0.000225 1.476027 19 1 0 0.317190 1.450411 -1.681875 20 1 0 0.317048 -1.450234 -1.682078 21 1 0 3.414115 -0.000233 0.053281 22 8 0 1.704729 -1.167029 -0.174345 23 8 0 1.704907 1.166844 -0.174230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345613 0.000000 3 C 2.434097 1.459213 0.000000 4 C 2.819482 2.434128 1.345616 0.000000 5 H 1.089035 2.134558 3.436318 3.898485 0.000000 6 H 2.133335 1.086736 2.180947 3.385220 2.505500 7 H 3.385215 2.180943 1.086738 2.133321 4.295947 8 H 3.898514 3.436326 2.134538 1.089039 4.969813 9 C 1.500464 2.500607 2.916142 2.569220 2.193286 10 H 2.146592 3.309616 3.785104 3.335572 2.458445 11 H 2.111200 3.100879 3.593293 3.290495 2.561732 12 C 2.569271 2.916290 2.500664 1.500459 3.532323 13 H 3.335053 3.784655 3.309367 2.146580 4.186643 14 H 3.291235 3.594301 3.101479 2.111257 4.218655 15 C 3.949936 4.601044 4.601021 3.949691 4.322656 16 C 3.259033 3.199396 2.876205 2.612628 3.927421 17 C 2.612582 2.876146 3.199611 3.259058 2.955357 18 H 3.999710 4.826491 4.826386 3.999346 4.392014 19 H 3.808478 3.370560 2.670071 2.515382 4.587635 20 H 2.515243 2.670102 3.370959 3.808638 2.575086 21 H 4.940186 5.557912 5.557914 4.939973 5.206817 22 O 3.058674 3.810654 4.234013 3.991826 3.170988 23 O 3.991990 4.233904 3.810577 3.058520 4.653404 6 7 8 9 10 6 H 0.000000 7 H 2.450311 0.000000 8 H 4.295900 2.505437 0.000000 9 C 3.496771 4.000878 3.532355 0.000000 10 H 4.232714 4.856026 4.187371 1.109782 0.000000 11 H 3.999397 4.640023 4.217939 1.112543 1.768915 12 C 4.001031 3.496805 2.193262 1.542708 2.190215 13 H 4.855460 4.232508 2.458725 2.190276 2.311232 14 H 4.641210 3.999903 2.561318 2.173599 2.889761 15 C 5.426425 5.426550 4.322458 3.381053 2.693416 16 C 3.880944 3.430146 2.955599 3.335968 3.353337 17 C 3.429884 3.881449 3.927607 3.008516 2.851584 18 H 5.759207 5.759175 4.391608 3.055304 2.256432 19 H 3.943420 2.906296 2.575527 3.992283 4.222196 20 H 2.906140 3.944187 4.587956 3.385620 3.334539 21 H 6.302245 6.302430 5.206668 4.457351 3.697021 22 O 4.474993 5.074065 4.653334 2.971001 2.305673 23 O 5.073717 4.475013 3.170914 3.525424 3.273160 11 12 13 14 15 11 H 0.000000 12 C 2.173596 0.000000 13 H 2.890445 1.109786 0.000000 14 H 2.260170 1.112536 1.768834 0.000000 15 C 4.340522 3.380272 2.691464 4.339170 0.000000 16 C 4.440405 3.008128 2.850258 4.082950 2.287626 17 C 4.083453 3.335416 3.351648 4.439965 2.287614 18 H 3.831967 3.054475 2.254618 3.830349 1.096544 19 H 5.046622 3.385433 3.333705 4.348667 3.257227 20 H 4.348934 3.991861 4.220655 5.046547 3.257208 21 H 5.396797 4.456588 3.695170 5.395377 1.098370 22 O 3.945480 3.524627 3.271131 4.564338 1.456709 23 O 4.565274 2.970487 2.304235 3.944388 1.456721 16 17 18 19 20 16 C 0.000000 17 C 1.346231 0.000000 18 H 3.037895 3.037886 0.000000 19 H 1.068257 2.246357 3.958118 0.000000 20 H 2.246354 1.068258 3.958119 2.900645 0.000000 21 H 2.951728 2.951717 1.862653 3.834850 3.834814 22 O 2.262840 1.406589 2.083844 3.323989 2.068604 23 O 1.406595 2.262835 2.083858 2.068614 3.323983 21 22 23 21 H 0.000000 22 O 2.082121 0.000000 23 O 2.082119 2.333874 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8160272 1.0254283 0.9665113 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.3253643560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000119 0.000000 0.000173 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) = -0.412410133439E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.44D-05 Max=1.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.41D-05 Max=2.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=3.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.61D-07 Max=6.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.22D-07 Max=1.15D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.11D-08 Max=1.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.19D-09 Max=3.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010061731 -0.001542387 0.005661426 2 6 -0.000980847 -0.000210893 0.000014652 3 6 -0.000980934 0.000215078 0.000011368 4 6 -0.010061226 0.001544835 0.005661498 5 1 -0.001518297 -0.000215998 0.000894270 6 1 0.000087184 0.000032731 -0.000139378 7 1 0.000087325 -0.000032580 -0.000139984 8 1 -0.001517665 0.000216025 0.000894597 9 6 -0.002457344 -0.000055698 0.001271760 10 1 -0.000064950 0.000073619 -0.000678722 11 1 0.000520778 -0.000006274 0.000542318 12 6 -0.002478050 0.000054951 0.001274713 13 1 -0.000068449 -0.000071507 -0.000676094 14 1 0.000516318 0.000003689 0.000540837 15 6 0.002067904 -0.000001274 0.000623386 16 6 0.009078711 -0.000098936 -0.006812647 17 6 0.009077114 0.000097514 -0.006811943 18 1 0.000020006 0.000000051 0.000026732 19 1 0.000535574 0.000006244 -0.000341780 20 1 0.000535100 -0.000006333 -0.000341458 21 1 0.000223636 -0.000000314 0.000203462 22 8 0.003717247 0.000189088 -0.000837618 23 8 0.003722594 -0.000191631 -0.000841397 ------------------------------------------------------------------- Cartesian Forces: Max 0.010061731 RMS 0.002923102 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 = 0.000000129 at pt 69 Maximum DWI gradient std dev = 0.002805254 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 = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 3.34988 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.332623 -1.411799 0.237750 2 6 0 -2.049243 -0.729492 -0.673274 3 6 0 -2.049140 0.730260 -0.672836 4 6 0 -1.332190 1.411962 0.238384 5 1 0 -1.187819 -2.489166 0.171783 6 1 0 -2.572267 -1.224008 -1.487564 7 1 0 -2.572320 1.225331 -1.486691 8 1 0 -1.187260 2.489348 0.172932 9 6 0 -0.748230 -0.771647 1.462382 10 1 0 0.280341 -1.155277 1.627371 11 1 0 -1.342047 -1.130456 2.331815 12 6 0 -0.747424 0.771125 1.462474 13 1 0 0.281658 1.153743 1.626642 14 1 0 -1.340059 1.130456 2.332488 15 6 0 2.372076 -0.000181 0.391697 16 6 0 0.806063 0.672969 -1.134163 17 6 0 0.805971 -0.672920 -1.134233 18 1 0 2.212099 -0.000224 1.476472 19 1 0 0.327081 1.450520 -1.688231 20 1 0 0.326929 -1.450345 -1.688429 21 1 0 3.418302 -0.000238 0.057148 22 8 0 1.709154 -1.166821 -0.175451 23 8 0 1.709339 1.166634 -0.175339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345010 0.000000 3 C 2.435360 1.459752 0.000000 4 C 2.823761 2.435387 1.345012 0.000000 5 H 1.089054 2.133688 3.438017 3.904367 0.000000 6 H 2.132766 1.086816 2.180964 3.386004 2.504148 7 H 3.386000 2.180961 1.086817 2.132753 4.297076 8 H 3.904392 3.438024 2.133671 1.089059 4.978514 9 C 1.500345 2.501088 2.916719 2.570473 2.192888 10 H 2.144412 3.301700 3.777920 3.334705 2.460384 11 H 2.112901 3.113110 3.604188 3.293393 2.556485 12 C 2.570518 2.916848 2.501136 1.500340 3.534024 13 H 3.334206 3.777471 3.301448 2.144398 4.188886 14 H 3.294093 3.605129 3.113668 2.112955 4.218233 15 C 3.967513 4.605879 4.605858 3.967272 4.349283 16 C 3.286697 3.214356 2.892799 2.646153 3.959817 17 C 2.646103 2.892738 3.214571 3.286723 2.996602 18 H 4.011487 4.828278 4.828177 4.011124 4.410951 19 H 3.828432 3.380755 2.682579 2.542934 4.612559 20 H 2.542786 2.682604 3.381150 3.828588 2.614191 21 H 4.959477 5.564115 5.564120 4.959268 5.236817 22 O 3.079473 3.816363 4.239231 4.008885 3.203375 23 O 4.009050 4.239123 3.816292 3.079327 4.677487 6 7 8 9 10 6 H 0.000000 7 H 2.449339 0.000000 8 H 4.297034 2.504092 0.000000 9 C 3.497703 4.001532 3.534051 0.000000 10 H 4.224324 4.847922 4.189575 1.110113 0.000000 11 H 4.013707 4.652342 4.217548 1.112329 1.768899 12 C 4.001666 3.497731 2.192867 1.542772 2.189638 13 H 4.847357 4.224116 2.460657 2.189698 2.309020 14 H 4.653454 4.014174 2.556094 2.173785 2.889198 15 C 5.429171 5.429297 4.349079 3.387896 2.690073 16 C 3.890568 3.441344 2.996843 3.353325 3.353347 17 C 3.441080 3.891071 3.959999 3.027821 2.852264 18 H 5.759628 5.759599 4.410536 3.059221 2.255794 19 H 3.949631 2.915107 2.614636 4.002585 4.217295 20 H 2.914947 3.950390 4.612875 3.397677 3.329228 21 H 6.306399 6.306585 5.236664 4.464274 3.694118 22 O 4.478334 5.076688 4.677410 2.979495 2.300392 23 O 5.076342 4.478358 3.203303 3.532521 3.268496 11 12 13 14 15 11 H 0.000000 12 C 2.173785 0.000000 13 H 2.889853 1.110116 0.000000 14 H 2.260913 1.112322 1.768821 0.000000 15 C 4.340080 3.387146 2.688211 4.338774 0.000000 16 C 4.458668 3.027454 2.850998 4.102780 2.287745 17 C 4.103268 3.352788 3.351721 4.458225 2.287734 18 H 3.826355 3.058423 2.254061 3.824791 1.096508 19 H 5.060454 3.397511 3.328442 4.364399 3.257705 20 H 4.364650 4.002168 4.215806 5.060352 3.257687 21 H 5.395593 4.463543 3.692360 5.394224 1.098413 22 O 3.949371 3.531743 3.266543 4.567816 1.456768 23 O 4.568741 2.979016 2.299037 3.948333 1.456780 16 17 18 19 20 16 C 0.000000 17 C 1.345889 0.000000 18 H 3.040649 3.040641 0.000000 19 H 1.068177 2.246163 3.958952 0.000000 20 H 2.246161 1.068177 3.958953 2.900865 0.000000 21 H 2.948936 2.948926 1.862634 3.834932 3.834897 22 O 2.262638 1.406748 2.083927 3.324020 2.068824 23 O 1.406754 2.262633 2.083940 2.068833 3.324015 21 22 23 21 H 0.000000 22 O 2.082356 0.000000 23 O 2.082354 2.333455 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8100724 1.0183123 0.9612279 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.8408124120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000140 0.000000 0.000174 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) = -0.430933246411E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.31D-05 Max=1.34D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=1.91D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=3.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.40D-07 Max=6.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.18D-07 Max=1.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.04D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.08D-09 Max=3.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009101655 -0.001186860 0.005084782 2 6 -0.000974106 -0.000160020 0.000024479 3 6 -0.000973811 0.000163785 0.000021135 4 6 -0.009101836 0.001189252 0.005084839 5 1 -0.001396316 -0.000163865 0.000818722 6 1 0.000062235 0.000023001 -0.000112076 7 1 0.000062514 -0.000022893 -0.000112722 8 1 -0.001395787 0.000163917 0.000818994 9 6 -0.002426892 -0.000042115 0.001249086 10 1 -0.000090932 0.000067381 -0.000602859 11 1 0.000450788 -0.000010209 0.000475654 12 6 -0.002446114 0.000041555 0.001252397 13 1 -0.000094043 -0.000065409 -0.000600344 14 1 0.000446577 0.000007866 0.000474456 15 6 0.001967002 -0.000001202 0.000537863 16 6 0.008152031 -0.000069946 -0.005945519 17 6 0.008150386 0.000068542 -0.005944768 18 1 0.000000165 0.000000047 0.000017528 19 1 0.000525933 0.000003242 -0.000340421 20 1 0.000525480 -0.000003324 -0.000340116 21 1 0.000217037 -0.000000296 0.000207449 22 8 0.003718215 0.000176052 -0.001032600 23 8 0.003723130 -0.000178500 -0.001035961 ------------------------------------------------------------------- Cartesian Forces: Max 0.009101836 RMS 0.002644682 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 = 0.000000168 at pt 68 Maximum DWI gradient std dev = 0.003086051 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 3.60761 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.347750 -1.413600 0.246197 2 6 0 -2.050982 -0.729704 -0.673260 3 6 0 -2.050878 0.730478 -0.672828 4 6 0 -1.347318 1.413768 0.246832 5 1 0 -1.215427 -2.493041 0.187957 6 1 0 -2.571241 -1.223637 -1.489762 7 1 0 -2.571287 1.224963 -1.488902 8 1 0 -1.214858 2.493223 0.189113 9 6 0 -0.752453 -0.771662 1.464499 10 1 0 0.279002 -1.154165 1.615727 11 1 0 -1.333866 -1.130942 2.341801 12 6 0 -0.751680 0.771140 1.464597 13 1 0 0.280252 1.152668 1.615048 14 1 0 -1.331958 1.130895 2.342447 15 6 0 2.375435 -0.000183 0.392573 16 6 0 0.819563 0.672831 -1.143893 17 6 0 0.819468 -0.672785 -1.143961 18 1 0 2.211904 -0.000223 1.476792 19 1 0 0.337719 1.450564 -1.695104 20 1 0 0.337558 -1.450391 -1.695295 21 1 0 3.422801 -0.000244 0.061488 22 8 0 1.714040 -1.166615 -0.176906 23 8 0 1.714231 1.166424 -0.176799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344489 0.000000 3 C 2.436404 1.460181 0.000000 4 C 2.827368 2.436428 1.344491 0.000000 5 H 1.089079 2.132886 3.439477 3.909477 0.000000 6 H 2.132268 1.086884 2.180992 3.386687 2.502870 7 H 3.386684 2.180989 1.086885 2.132257 4.298112 8 H 3.909500 3.439483 2.132872 1.089083 4.986264 9 C 1.500241 2.501590 2.917276 2.571514 2.192498 10 H 2.142252 3.293699 3.770637 3.333627 2.462607 11 H 2.114626 3.125034 3.614827 3.296153 2.551153 12 C 2.571554 2.917387 2.501630 1.500236 3.535498 13 H 3.333149 3.770189 3.293447 2.142236 4.191043 14 H 3.296812 3.615703 3.125549 2.114676 4.217620 15 C 3.985133 4.611005 4.610986 3.984895 4.376128 16 C 3.314029 3.229338 2.909408 2.679268 3.992211 17 C 2.679213 2.909344 3.229552 3.314057 3.037785 18 H 4.022827 4.829809 4.829710 4.022466 4.429653 19 H 3.848752 3.391699 2.696103 2.571346 4.637909 20 H 2.571188 2.696121 3.392087 3.848905 2.654340 21 H 4.978941 5.570840 5.570847 4.978737 5.267180 22 O 3.100738 3.822649 4.244939 4.026145 3.236403 23 O 4.026311 4.244832 3.822583 3.100601 4.701874 6 7 8 9 10 6 H 0.000000 7 H 2.448601 0.000000 8 H 4.298074 2.502821 0.000000 9 C 3.498561 4.002156 3.535521 0.000000 10 H 4.215776 4.839744 4.191693 1.110440 0.000000 11 H 4.027475 4.664310 4.216966 1.112107 1.768917 12 C 4.002271 3.498583 2.192479 1.542802 2.189051 13 H 4.839182 4.215568 2.462871 2.189108 2.306834 14 H 4.665347 4.027905 2.550784 2.174015 2.888739 15 C 5.432276 5.432402 4.375920 3.395275 2.687529 16 C 3.900483 3.452788 3.038026 3.370683 3.353449 17 C 3.452524 3.900981 3.992390 3.047094 2.853018 18 H 5.759831 5.759804 4.429232 3.063116 2.255436 19 H 3.956711 2.925018 2.654789 4.013709 4.213035 20 H 2.924854 3.957461 4.638219 3.410733 3.324763 21 H 6.311228 6.311413 5.267025 4.471719 3.691973 22 O 4.482240 5.079863 4.701790 2.988945 2.296307 23 O 5.079521 4.482266 3.236333 3.540419 3.264684 11 12 13 14 15 11 H 0.000000 12 C 2.174016 0.000000 13 H 2.889364 1.110443 0.000000 14 H 2.261838 1.112100 1.768843 0.000000 15 C 4.340164 3.394558 2.685759 4.338907 0.000000 16 C 4.476708 3.046750 2.851816 4.122309 2.287884 17 C 4.122778 3.370164 3.351890 4.476264 2.287873 18 H 3.820896 3.062348 2.253786 3.819391 1.096483 19 H 5.074935 3.410589 3.324026 4.380848 3.258120 20 H 4.381079 4.013298 4.211600 5.074809 3.258103 21 H 5.394830 4.471022 3.690307 5.393513 1.098450 22 O 3.954098 3.539661 3.262809 4.572067 1.456816 23 O 4.572979 2.988503 2.295038 3.953117 1.456827 16 17 18 19 20 16 C 0.000000 17 C 1.345616 0.000000 18 H 3.042960 3.042953 0.000000 19 H 1.068118 2.245986 3.959580 0.000000 20 H 2.245984 1.068118 3.959583 2.900955 0.000000 21 H 2.946663 2.946652 1.862621 3.835126 3.835093 22 O 2.262457 1.406884 2.084000 3.323975 2.068994 23 O 1.406889 2.262453 2.084012 2.069002 3.323970 21 22 23 21 H 0.000000 22 O 2.082574 0.000000 23 O 2.082572 2.333039 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8043993 1.0110459 0.9558129 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.3520072327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000162 0.000000 0.000176 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) = -0.447671214240E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.24D-05 Max=1.32D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=1.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.52D-06 Max=3.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.20D-07 Max=6.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.15D-07 Max=1.09D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.01D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=3.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008202278 -0.000897935 0.004542676 2 6 -0.000972808 -0.000123392 0.000049895 3 6 -0.000972174 0.000126716 0.000046614 4 6 -0.008202986 0.000900212 0.004542737 5 1 -0.001269223 -0.000118203 0.000740041 6 1 0.000042471 0.000015926 -0.000089823 7 1 0.000042859 -0.000015851 -0.000090485 8 1 -0.001268792 0.000118275 0.000740258 9 6 -0.002386738 -0.000032394 0.001211937 10 1 -0.000112873 0.000060990 -0.000528744 11 1 0.000382052 -0.000011887 0.000413836 12 6 -0.002404436 0.000032059 0.001215527 13 1 -0.000115613 -0.000059153 -0.000526359 14 1 0.000378113 0.000009786 0.000412897 15 6 0.001866123 -0.000001124 0.000459673 16 6 0.007293519 -0.000049666 -0.005160841 17 6 0.007291868 0.000048300 -0.005160075 18 1 -0.000017223 0.000000041 0.000008856 19 1 0.000505162 0.000001334 -0.000328025 20 1 0.000504731 -0.000001410 -0.000327738 21 1 0.000209334 -0.000000275 0.000209579 22 8 0.003702225 0.000153361 -0.001189750 23 8 0.003706686 -0.000155711 -0.001192685 ------------------------------------------------------------------- Cartesian Forces: Max 0.008202986 RMS 0.002389183 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= -0.0000018437 Current lowest Hessian eigenvalue = 0.0000033771 Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000187 at pt 68 Maximum DWI gradient std dev = 0.003371347 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 3.86533 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.362847 -1.415096 0.254558 2 6 0 -2.052918 -0.729871 -0.673188 3 6 0 -2.052813 0.730652 -0.672762 4 6 0 -1.362417 1.415268 0.255193 5 1 0 -1.243125 -2.496424 0.204092 6 1 0 -2.570513 -1.223362 -1.491724 7 1 0 -2.570550 1.224689 -1.490881 8 1 0 -1.242548 2.496607 0.205253 9 6 0 -0.757057 -0.771664 1.466769 10 1 0 0.277041 -1.153071 1.604468 11 1 0 -1.326315 -1.131492 2.351498 12 6 0 -0.756316 0.771142 1.466874 13 1 0 0.278225 1.151613 1.603840 14 1 0 -1.324490 1.131396 2.352119 15 6 0 2.378969 -0.000185 0.393401 16 6 0 0.832947 0.672720 -1.153247 17 6 0 0.832850 -0.672677 -1.153313 18 1 0 2.211316 -0.000222 1.476975 19 1 0 0.348967 1.450560 -1.702349 20 1 0 0.348796 -1.450388 -1.702535 21 1 0 3.427625 -0.000251 0.066328 22 8 0 1.719426 -1.166422 -0.178724 23 8 0 1.719624 1.166227 -0.178621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344040 0.000000 3 C 2.437254 1.460523 0.000000 4 C 2.830365 2.437274 1.344041 0.000000 5 H 1.089105 2.132157 3.440710 3.913845 0.000000 6 H 2.131835 1.086940 2.181027 3.387268 2.501688 7 H 3.387265 2.181025 1.086942 2.131825 4.299032 8 H 3.913864 3.440716 2.132145 1.089109 4.993032 9 C 1.500148 2.502082 2.917795 2.572363 2.192125 10 H 2.140128 3.285654 3.763297 3.332376 2.465066 11 H 2.116347 3.136554 3.625124 3.298755 2.545842 12 C 2.572398 2.917890 2.502116 1.500142 3.536749 13 H 3.331918 3.762854 3.285402 2.140110 4.193087 14 H 3.299373 3.625935 3.137030 2.116393 4.216838 15 C 4.002804 4.616457 4.616440 4.002571 4.403023 16 C 3.341018 3.244370 2.926061 2.711956 4.024415 17 C 2.711895 2.925995 3.244581 3.341048 3.078681 18 H 4.033710 4.831074 4.830977 4.033352 4.447968 19 H 3.869338 3.403308 2.710510 2.600395 4.663471 20 H 2.600227 2.710522 3.403688 3.869488 2.695112 21 H 4.998584 5.578135 5.578143 4.998387 5.297714 22 O 3.122496 3.829576 4.251206 4.043657 3.269888 23 O 4.043823 4.251100 3.829514 3.122369 4.726454 6 7 8 9 10 6 H 0.000000 7 H 2.448050 0.000000 8 H 4.298999 2.501647 0.000000 9 C 3.499334 4.002733 3.536767 0.000000 10 H 4.207126 4.831531 4.193698 1.110761 0.000000 11 H 4.040647 4.675851 4.216217 1.111880 1.768974 12 C 4.002831 3.499351 2.192108 1.542807 2.188460 13 H 4.830977 4.206918 2.465321 2.188514 2.304684 14 H 4.676814 4.041041 2.545496 2.174274 2.888369 15 C 5.435736 5.435859 4.402812 3.403227 2.685876 16 C 3.910656 3.464456 3.078923 3.388044 3.353734 17 C 3.464196 3.911147 4.024591 3.066339 2.853955 18 H 5.759786 5.759758 4.447540 3.066996 2.255379 19 H 3.964541 2.935867 2.695567 4.025528 4.209407 20 H 2.935703 3.965276 4.663776 3.424626 3.321116 21 H 6.316739 6.316920 5.297557 4.479719 3.690671 22 O 4.486735 5.083607 4.726363 2.999408 2.293563 23 O 5.083271 4.486762 3.269821 3.549180 3.261839 11 12 13 14 15 11 H 0.000000 12 C 2.174276 0.000000 13 H 2.888963 1.110763 0.000000 14 H 2.262889 1.111874 1.768906 0.000000 15 C 4.340867 3.402543 2.684199 4.339661 0.000000 16 C 4.494533 3.066020 2.852820 4.141559 2.288035 17 C 4.142005 3.387542 3.352243 4.494091 2.288024 18 H 3.815677 3.066259 2.253809 3.814231 1.096467 19 H 5.089915 3.424505 3.320431 4.397845 3.258487 20 H 4.398053 4.025124 4.208029 5.089766 3.258472 21 H 5.394595 4.479056 3.689099 5.393336 1.098480 22 O 3.959771 3.548443 3.260043 4.577179 1.456857 23 O 4.578074 2.999004 2.292381 3.958849 1.456867 16 17 18 19 20 16 C 0.000000 17 C 1.345396 0.000000 18 H 3.044802 3.044796 0.000000 19 H 1.068076 2.245822 3.959952 0.000000 20 H 2.245820 1.068076 3.959955 2.900948 0.000000 21 H 2.944929 2.944918 1.862615 3.835519 3.835487 22 O 2.262295 1.406992 2.084063 3.323881 2.069121 23 O 1.406997 2.262291 2.084074 2.069128 3.323877 21 22 23 21 H 0.000000 22 O 2.082774 0.000000 23 O 2.082772 2.332649 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7990097 1.0036285 0.9502512 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.8585497455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000186 0.000000 0.000178 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462750686967E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.17D-05 Max=1.30D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.30D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.44D-06 Max=3.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.01D-07 Max=6.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.13D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.21D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007361694 -0.000667608 0.004034643 2 6 -0.000977364 -0.000096962 0.000086778 3 6 -0.000976447 0.000099845 0.000083655 4 6 -0.007362786 0.000669732 0.004034712 5 1 -0.001141351 -0.000079733 0.000660827 6 1 0.000026131 0.000010934 -0.000071202 7 1 0.000026598 -0.000010884 -0.000071856 8 1 -0.001141010 0.000079821 0.000660991 9 6 -0.002338228 -0.000025795 0.001163937 10 1 -0.000130512 0.000054871 -0.000457773 11 1 0.000316148 -0.000012194 0.000357423 12 6 -0.002354374 0.000025698 0.001167709 13 1 -0.000132902 -0.000053168 -0.000455532 14 1 0.000312497 0.000010332 0.000356717 15 6 0.001767291 -0.000001043 0.000389320 16 6 0.006504036 -0.000035392 -0.004457431 17 6 0.006502420 0.000034081 -0.004456678 18 1 -0.000031690 0.000000035 0.000000793 19 1 0.000476860 0.000000130 -0.000308222 20 1 0.000476449 -0.000000201 -0.000307951 21 1 0.000200666 -0.000000252 0.000209760 22 8 0.003667638 0.000126103 -0.001309059 23 8 0.003671625 -0.000128350 -0.001311564 ------------------------------------------------------------------- Cartesian Forces: Max 0.007362786 RMS 0.002155756 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 = 0.000000194 at pt 68 Maximum DWI gradient std dev = 0.003643582 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 4.12305 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.377890 -1.416320 0.262804 2 6 0 -2.055091 -0.730004 -0.673023 3 6 0 -2.054984 0.730790 -0.672604 4 6 0 -1.377462 1.416496 0.263440 5 1 0 -1.270701 -2.499320 0.220042 6 1 0 -2.570093 -1.223158 -1.493460 7 1 0 -2.570118 1.224487 -1.492633 8 1 0 -1.270116 2.499504 0.221207 9 6 0 -0.762068 -0.771657 1.469185 10 1 0 0.274427 -1.151996 1.593694 11 1 0 -1.319519 -1.132083 2.360875 12 6 0 -0.761361 0.771135 1.469299 13 1 0 0.275547 1.150576 1.593120 14 1 0 -1.317779 1.131940 2.361474 15 6 0 2.382690 -0.000187 0.394179 16 6 0 0.846211 0.672629 -1.162220 17 6 0 0.846110 -0.672589 -1.162285 18 1 0 2.210327 -0.000222 1.477009 19 1 0 0.360700 1.450521 -1.709841 20 1 0 0.360519 -1.450351 -1.710019 21 1 0 3.432788 -0.000257 0.071686 22 8 0 1.725347 -1.166251 -0.180913 23 8 0 1.725550 1.166053 -0.180813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343653 0.000000 3 C 2.437935 1.460795 0.000000 4 C 2.832817 2.437952 1.343655 0.000000 5 H 1.089131 2.131504 3.441733 3.917511 0.000000 6 H 2.131460 1.086988 2.181068 3.387749 2.500619 7 H 3.387747 2.181066 1.086989 2.131452 4.299822 8 H 3.917527 3.441738 2.131494 1.089134 4.998823 9 C 1.500061 2.502539 2.918260 2.573042 2.191776 10 H 2.138056 3.277612 3.755948 3.330985 2.467716 11 H 2.118041 3.147582 3.634997 3.301189 2.540646 12 C 2.573072 2.918339 2.502566 1.500055 3.537788 13 H 3.330548 3.755511 3.277362 2.138037 4.194993 14 H 3.301766 3.635745 3.148019 2.118084 4.215922 15 C 4.020529 4.622279 4.622263 4.020303 4.429814 16 C 3.367644 3.259486 2.942795 2.744188 4.056257 17 C 2.744119 2.942727 3.259695 3.367676 3.119080 18 H 4.044122 4.832082 4.831986 4.043769 4.465760 19 H 3.890090 3.415513 2.725693 2.629868 4.689046 20 H 2.629688 2.725699 3.415884 3.890236 2.736119 21 H 5.018404 5.586049 5.586058 5.018213 5.328239 22 O 3.144757 3.837212 4.258102 4.061460 3.303655 23 O 4.061624 4.257999 3.837154 3.144641 4.751122 6 7 8 9 10 6 H 0.000000 7 H 2.447645 0.000000 8 H 4.299795 2.500584 0.000000 9 C 3.500010 4.003248 3.537803 0.000000 10 H 4.198437 4.823330 4.195567 1.111072 0.000000 11 H 4.053162 4.686890 4.215334 1.111652 1.769075 12 C 4.003331 3.500024 2.191762 1.542792 2.187867 13 H 4.822785 4.198231 2.467960 2.187918 2.302572 14 H 4.687781 4.053524 2.540324 2.174552 2.888073 15 C 5.439569 5.439687 4.429601 3.411790 2.685195 16 C 3.921080 3.476352 3.119323 3.405410 3.354289 17 C 3.476097 3.921561 4.056431 3.085561 2.855183 18 H 5.759485 5.759456 4.465327 3.070880 2.255639 19 H 3.973026 2.947535 2.736580 4.037931 4.206409 20 H 2.947373 3.973745 4.689345 3.439210 3.318275 21 H 6.322954 6.323129 5.328082 4.488304 3.690292 22 O 4.491862 5.087951 4.751027 3.010940 2.292292 23 O 5.087625 4.491887 3.303593 3.558856 3.260059 11 12 13 14 15 11 H 0.000000 12 C 2.174555 0.000000 13 H 2.888636 1.111074 0.000000 14 H 2.264024 1.111646 1.769012 0.000000 15 C 4.342285 3.411140 2.683611 4.341133 0.000000 16 C 4.512158 3.085268 2.854118 4.160557 2.288193 17 C 4.160978 3.404928 3.352869 4.511720 2.288184 18 H 3.810793 3.070175 2.254149 3.809409 1.096462 19 H 5.105263 3.439115 3.317645 4.415245 3.258818 20 H 4.415428 4.037534 4.205089 5.105093 3.258804 21 H 5.394983 4.487678 3.688814 5.393782 1.098502 22 O 3.966492 3.558143 3.258343 4.583233 1.456893 23 O 4.584109 3.010574 2.291198 3.965632 1.456903 16 17 18 19 20 16 C 0.000000 17 C 1.345218 0.000000 18 H 3.046156 3.046151 0.000000 19 H 1.068047 2.245670 3.960023 0.000000 20 H 2.245669 1.068048 3.960027 2.900872 0.000000 21 H 2.943752 2.943742 1.862618 3.836185 3.836154 22 O 2.262150 1.407071 2.084115 3.323759 2.069211 23 O 1.407076 2.262146 2.084126 2.069217 3.323756 21 22 23 21 H 0.000000 22 O 2.082955 0.000000 23 O 2.082953 2.332304 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7939047 0.9960597 0.9445285 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.3599591393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000211 0.000000 0.000182 Rot= 1.000000 0.000000 -0.000016 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) = -0.476299530229E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.11D-05 Max=1.28D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.27D-05 Max=1.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.37D-06 Max=3.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.83D-07 Max=6.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.11D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.95D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.93D-09 Max=3.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006578099 -0.000487452 0.003560384 2 6 -0.000987699 -0.000077717 0.000130817 3 6 -0.000986572 0.000080176 0.000127923 4 6 -0.006579453 0.000489399 0.003560459 5 1 -0.001015921 -0.000048584 0.000583107 6 1 0.000011884 0.000007519 -0.000055200 7 1 0.000012401 -0.000007487 -0.000055827 8 1 -0.001015660 0.000048682 0.000583223 9 6 -0.002281244 -0.000021487 0.001107794 10 1 -0.000143775 0.000049198 -0.000390873 11 1 0.000254216 -0.000011726 0.000306608 12 6 -0.002295827 0.000021621 0.001111642 13 1 -0.000145838 -0.000047628 -0.000388789 14 1 0.000250869 0.000010094 0.000306103 15 6 0.001671824 -0.000000961 0.000326686 16 6 0.005782931 -0.000025302 -0.003831971 17 6 0.005781383 0.000024060 -0.003831252 18 1 -0.000042948 0.000000028 -0.000006627 19 1 0.000443786 -0.000000601 -0.000283746 20 1 0.000443400 0.000000536 -0.000283495 21 1 0.000191135 -0.000000228 0.000207892 22 8 0.003612852 0.000098151 -0.001391387 23 8 0.003616357 -0.000100290 -0.001393470 ------------------------------------------------------------------- Cartesian Forces: Max 0.006579453 RMS 0.001943186 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 = 0.000000192 at pt 68 Maximum DWI gradient std dev = 0.003885834 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 = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 4.38077 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.392846 -1.417305 0.270903 2 6 0 -2.057548 -0.730110 -0.672732 3 6 0 -2.057439 0.730901 -0.672319 4 6 0 -1.392421 1.417486 0.271540 5 1 0 -1.297948 -2.501743 0.235662 6 1 0 -2.570014 -1.223010 -1.494960 7 1 0 -2.570023 1.224339 -1.494152 8 1 0 -1.297357 2.501929 0.236831 9 6 0 -0.767511 -0.771643 1.471742 10 1 0 0.271139 -1.150936 1.583507 11 1 0 -1.313599 -1.132700 2.369903 12 6 0 -0.766837 0.771123 1.471865 13 1 0 0.272196 1.149556 1.582989 14 1 0 -1.311944 1.132510 2.370483 15 6 0 2.386616 -0.000189 0.394904 16 6 0 0.859351 0.672556 -1.170809 17 6 0 0.859247 -0.672518 -1.170872 18 1 0 2.208943 -0.000221 1.476881 19 1 0 0.372807 1.450457 -1.717461 20 1 0 0.372615 -1.450290 -1.717633 21 1 0 3.438299 -0.000263 0.077570 22 8 0 1.731831 -1.166109 -0.183474 23 8 0 1.732040 1.165907 -0.183377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343322 0.000000 3 C 2.438471 1.461011 0.000000 4 C 2.834790 2.438485 1.343324 0.000000 5 H 1.089153 2.130929 3.442564 3.920532 0.000000 6 H 2.131138 1.087028 2.181109 3.388136 2.499672 7 H 3.388133 2.181108 1.087029 2.131131 4.300479 8 H 3.920545 3.442567 2.130920 1.089155 5.003673 9 C 1.499978 2.502936 2.918656 2.573574 2.191461 10 H 2.136053 3.269632 3.748644 3.329486 2.470506 11 H 2.119689 3.158032 3.644369 3.303451 2.535648 12 C 2.573599 2.918721 2.502958 1.499973 3.538634 13 H 3.329070 3.748217 3.269386 2.136032 4.196741 14 H 3.303988 3.645056 3.158433 2.119728 4.214909 15 C 4.038307 4.628524 4.628508 4.038087 4.456361 16 C 3.393883 3.274730 2.959655 2.775927 4.087576 17 C 2.775850 2.959587 3.274934 3.393918 3.158781 18 H 4.054059 4.832859 4.832765 4.053710 4.482915 19 H 3.910905 3.428259 2.741564 2.659557 4.714446 20 H 2.659364 2.741564 3.428620 3.911048 2.776994 21 H 5.038387 5.594637 5.594646 5.038203 5.358585 22 O 3.167517 3.845630 4.265698 4.079577 3.337538 23 O 4.079739 4.265599 3.845575 3.167412 4.775781 6 7 8 9 10 6 H 0.000000 7 H 2.447349 0.000000 8 H 4.300456 2.499643 0.000000 9 C 3.500581 4.003688 3.538646 0.000000 10 H 4.189785 4.815196 4.197278 1.111372 0.000000 11 H 4.064960 4.697356 4.214355 1.111426 1.769221 12 C 4.003756 3.500591 2.191449 1.542767 2.187274 13 H 4.814665 4.189582 2.470738 2.187322 2.300493 14 H 4.698176 4.065291 2.535349 2.174844 2.887838 15 C 5.443809 5.443921 4.456147 3.421000 2.685562 16 C 3.931767 3.488499 3.159026 3.422786 3.355200 17 C 3.488252 3.932235 4.087748 3.104766 2.856809 18 H 5.758948 5.758915 4.482479 3.074801 2.256236 19 H 3.982101 2.959940 2.777462 4.050811 4.204042 20 H 2.959781 3.982801 4.714739 3.454353 3.316237 21 H 6.329912 6.330078 5.358429 4.497508 3.690907 22 O 4.497678 5.092943 4.775682 3.023582 2.292613 23 O 5.092626 4.497699 3.337481 3.569493 3.259429 11 12 13 14 15 11 H 0.000000 12 C 2.174848 0.000000 13 H 2.888369 1.111373 0.000000 14 H 2.265211 1.111421 1.769163 0.000000 15 C 4.344513 3.420385 2.684070 4.343417 0.000000 16 C 4.529603 3.104501 2.855815 4.179333 2.288358 17 C 4.179727 3.422325 3.353853 4.529171 2.288348 18 H 3.806350 3.074128 2.254825 3.805030 1.096468 19 H 5.120860 3.454285 3.315664 4.432918 3.259124 20 H 4.433072 4.050422 4.202783 5.120672 3.259111 21 H 5.396085 4.496917 3.689522 5.394945 1.098516 22 O 3.974354 3.568803 3.257795 4.590306 1.456926 23 O 4.591160 3.023255 2.291607 3.973558 1.456935 16 17 18 19 20 16 C 0.000000 17 C 1.345074 0.000000 18 H 3.047013 3.047008 0.000000 19 H 1.068029 2.245530 3.959758 0.000000 20 H 2.245529 1.068029 3.959762 2.900747 0.000000 21 H 2.943145 2.943135 1.862628 3.837182 3.837153 22 O 2.262021 1.407122 2.084156 3.323625 2.069268 23 O 1.407126 2.262017 2.084166 2.069274 3.323622 21 22 23 21 H 0.000000 22 O 2.083116 0.000000 23 O 2.083114 2.332016 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7890861 0.9883404 0.9386319 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.8557553670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000238 0.000000 0.000187 Rot= 1.000000 0.000000 -0.000008 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) = -0.488443840910E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.05D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.24D-05 Max=1.55D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.30D-06 Max=3.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.65D-07 Max=5.86D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.09D-07 Max=9.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.92D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.89D-09 Max=3.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005850000 -0.000349187 0.003119808 2 6 -0.001003270 -0.000063410 0.000177832 3 6 -0.001002017 0.000065477 0.000175209 4 6 -0.005851501 0.000350943 0.003119881 5 1 -0.000895284 -0.000024458 0.000508425 6 1 -0.000001157 0.000005247 -0.000041167 7 1 -0.000000615 -0.000005229 -0.000041750 8 1 -0.000895093 0.000024565 0.000508498 9 6 -0.002214914 -0.000018700 0.001045515 10 1 -0.000152735 0.000043982 -0.000328676 11 1 0.000197089 -0.000010850 0.000261350 12 6 -0.002227950 0.000019035 0.001049329 13 1 -0.000154499 -0.000042543 -0.000326755 14 1 0.000194053 0.000009439 0.000261012 15 6 0.001580510 -0.000000878 0.000271205 16 6 0.005128312 -0.000018138 -0.003279670 17 6 0.005126871 0.000016974 -0.003279009 18 1 -0.000050855 0.000000021 -0.000013398 19 1 0.000408067 -0.000001009 -0.000256677 20 1 0.000407706 0.000000948 -0.000256448 21 1 0.000180841 -0.000000205 0.000203883 22 8 0.003536706 0.000072147 -0.001438360 23 8 0.003539736 -0.000074171 -0.001440037 ------------------------------------------------------------------- Cartesian Forces: Max 0.005851501 RMS 0.001750035 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 = 0.000000184 at pt 68 Maximum DWI gradient std dev = 0.004081304 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 4.63848 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407674 -1.418083 0.278817 2 6 0 -2.060342 -0.730193 -0.672279 3 6 0 -2.060229 0.730989 -0.671874 4 6 0 -1.407253 1.418269 0.279454 5 1 0 -1.324666 -2.503725 0.250812 6 1 0 -2.570330 -1.222900 -1.496206 7 1 0 -2.570323 1.224230 -1.495417 8 1 0 -1.324069 2.503913 0.251984 9 6 0 -0.773404 -0.771627 1.474431 10 1 0 0.267165 -1.149890 1.574007 11 1 0 -1.308667 -1.133328 2.378556 12 6 0 -0.772763 0.771109 1.474565 13 1 0 0.268162 1.148550 1.573545 14 1 0 -1.307099 1.133093 2.379119 15 6 0 2.390765 -0.000192 0.395573 16 6 0 0.872366 0.672495 -1.179011 17 6 0 0.872257 -0.672460 -1.179073 18 1 0 2.207191 -0.000220 1.476580 19 1 0 0.385184 1.450377 -1.725103 20 1 0 0.384981 -1.450211 -1.725268 21 1 0 3.444166 -0.000269 0.083974 22 8 0 1.738902 -1.165999 -0.186400 23 8 0 1.739117 1.165793 -0.186306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343039 0.000000 3 C 2.438884 1.461182 0.000000 4 C 2.836352 2.438895 1.343040 0.000000 5 H 1.089171 2.130431 3.443222 3.922968 0.000000 6 H 2.130862 1.087062 2.181149 3.388435 2.498853 7 H 3.388433 2.181147 1.087062 2.130857 4.301003 8 H 3.922979 3.443225 2.130423 1.089172 5.007638 9 C 1.499899 2.503256 2.918972 2.573981 2.191186 10 H 2.134135 3.261785 3.741451 3.327909 2.473386 11 H 2.121272 3.167828 3.653170 3.305540 2.530917 12 C 2.574002 2.919025 2.503274 1.499894 3.539308 13 H 3.327515 3.741035 3.261545 2.134112 4.198314 14 H 3.306038 3.653799 3.168194 2.121308 4.213840 15 C 4.056129 4.635252 4.635236 4.055915 4.482528 16 C 3.419702 3.290150 2.976697 2.807127 4.118217 17 C 2.807042 2.976628 3.290349 3.419739 3.197589 18 H 4.063523 4.833456 4.833363 4.063179 4.499339 19 H 3.931679 3.441500 2.758053 2.689258 4.739488 20 H 2.689052 2.758046 3.441849 3.931818 2.817388 21 H 5.058508 5.603956 5.603964 5.058332 5.388588 22 O 3.190754 3.854901 4.274067 4.098018 3.371367 23 O 4.098176 4.273970 3.854849 3.190661 4.800333 6 7 8 9 10 6 H 0.000000 7 H 2.447130 0.000000 8 H 4.300985 2.498829 0.000000 9 C 3.501039 4.004043 3.539317 0.000000 10 H 4.181258 4.807197 4.198814 1.111657 0.000000 11 H 4.075979 4.707178 4.213320 1.111205 1.769413 12 C 4.004098 3.501047 2.191176 1.542736 2.186681 13 H 4.806682 4.181059 2.473607 2.186725 2.298440 14 H 4.707930 4.076281 2.530640 2.175144 2.887650 15 C 5.448514 5.448618 4.482314 3.430890 2.687040 16 C 3.942751 3.500947 3.197837 3.440174 3.356555 17 C 3.500709 3.943205 4.118388 3.123958 2.858937 18 H 5.758221 5.758184 4.498901 3.078801 2.257195 19 H 3.991725 2.973032 2.817864 4.064067 4.202314 20 H 2.972878 3.992404 4.739775 3.469928 3.315009 21 H 6.337662 6.337819 5.388434 4.507356 3.692581 22 O 4.504255 5.098641 4.800231 3.037362 2.294624 23 O 5.098335 4.504271 3.371315 3.581118 3.260020 11 12 13 14 15 11 H 0.000000 12 C 2.175149 0.000000 13 H 2.888148 1.111658 0.000000 14 H 2.266421 1.111201 1.769360 0.000000 15 C 4.347645 3.430311 2.685641 4.346606 0.000000 16 C 4.546887 3.123722 2.858016 4.197917 2.288527 17 C 4.198280 3.439735 3.355282 4.546465 2.288519 18 H 3.802466 3.078161 2.255861 3.801212 1.096483 19 H 5.136602 3.469887 3.314495 4.450745 3.259412 20 H 4.450869 4.063688 4.201116 5.136398 3.259400 21 H 5.397995 4.506801 3.691288 5.396917 1.098521 22 O 3.983433 3.580453 3.258469 4.598460 1.456957 23 O 4.599289 3.037072 2.293705 3.982701 1.456966 16 17 18 19 20 16 C 0.000000 17 C 1.344955 0.000000 18 H 3.047371 3.047367 0.000000 19 H 1.068018 2.245401 3.959130 0.000000 20 H 2.245400 1.068019 3.959135 2.900588 0.000000 21 H 2.943111 2.943101 1.862648 3.838555 3.838528 22 O 2.261906 1.407143 2.084187 3.323489 2.069298 23 O 1.407147 2.261903 2.084196 2.069303 3.323487 21 22 23 21 H 0.000000 22 O 2.083255 0.000000 23 O 2.083254 2.331792 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7845562 0.9804727 0.9325513 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.3455303328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000267 0.000000 0.000194 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.499305786403E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=6.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.99D-05 Max=1.25D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.22D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.24D-06 Max=2.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.49D-07 Max=5.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.07D-07 Max=9.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.89D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-09 Max=3.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005176182 -0.000245069 0.002712941 2 6 -0.001023042 -0.000052389 0.000224040 3 6 -0.001021728 0.000054103 0.000221725 4 6 -0.005177750 0.000246636 0.002712994 5 1 -0.000781156 -0.000006774 0.000437957 6 1 -0.000013495 0.000003772 -0.000028727 7 1 -0.000012957 -0.000003762 -0.000029259 8 1 -0.000781022 0.000006881 0.000437993 9 6 -0.002138223 -0.000016770 0.000978569 10 1 -0.000157593 0.000039144 -0.000271619 11 1 0.000145376 -0.000009791 0.000221445 12 6 -0.002149747 0.000017277 0.000982262 13 1 -0.000159083 -0.000037841 -0.000269877 14 1 0.000142658 0.000008584 0.000221244 15 6 0.001493758 -0.000000803 0.000222058 16 6 0.004537311 -0.000013036 -0.002794821 17 6 0.004535981 0.000011963 -0.002794232 18 1 -0.000055393 0.000000014 -0.000019507 19 1 0.000371336 -0.000001192 -0.000228598 20 1 0.000371009 0.000001137 -0.000228395 21 1 0.000169896 -0.000000179 0.000197670 22 8 0.003438748 0.000049633 -0.001452280 23 8 0.003441299 -0.000051538 -0.001453582 ------------------------------------------------------------------- Cartesian Forces: Max 0.005177750 RMS 0.001574749 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 = 0.000000172 at pt 68 Maximum DWI gradient std dev = 0.004213566 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 4.89619 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.422327 -1.418688 0.286502 2 6 0 -2.063533 -0.730259 -0.671635 3 6 0 -2.063416 0.731059 -0.671237 4 6 0 -1.421911 1.418878 0.287140 5 1 0 -1.350656 -2.505303 0.265357 6 1 0 -2.571116 -1.222817 -1.497172 7 1 0 -2.571091 1.224147 -1.496402 8 1 0 -1.350055 2.505493 0.266531 9 6 0 -0.779756 -0.771610 1.477241 10 1 0 0.262509 -1.148855 1.565290 11 1 0 -1.304825 -1.133955 2.386808 12 6 0 -0.779147 0.771094 1.477387 13 1 0 0.263447 1.147556 1.564887 14 1 0 -1.303344 1.133677 2.387357 15 6 0 2.395155 -0.000194 0.396180 16 6 0 0.885252 0.672445 -1.186825 17 6 0 0.885140 -0.672413 -1.186885 18 1 0 2.205116 -0.000220 1.476096 19 1 0 0.397738 1.450287 -1.732668 20 1 0 0.397523 -1.450123 -1.732826 21 1 0 3.450393 -0.000275 0.090871 22 8 0 1.746572 -1.165921 -0.189677 23 8 0 1.746792 1.165711 -0.189586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342798 0.000000 3 C 2.439195 1.461318 0.000000 4 C 2.837565 2.439204 1.342799 0.000000 5 H 1.089182 2.130007 3.443730 3.924888 0.000000 6 H 2.130628 1.087090 2.181183 3.388656 2.498160 7 H 3.388654 2.181182 1.087091 2.130623 4.301401 8 H 3.924896 3.443733 2.130001 1.089183 5.010796 9 C 1.499822 2.503491 2.919205 2.574284 2.190954 10 H 2.132318 3.254156 3.734442 3.326288 2.476303 11 H 2.122773 3.176899 3.661336 3.307457 2.526509 12 C 2.574302 2.919247 2.503504 1.499818 3.539832 13 H 3.325915 3.734040 3.253922 2.132295 4.199701 14 H 3.307917 3.661909 3.177232 2.122807 4.212754 15 C 4.073982 4.642534 4.642517 4.073776 4.508191 16 C 3.445062 3.305803 2.993979 2.837735 4.148035 17 C 2.837640 2.993911 3.305996 3.445103 3.235317 18 H 4.072533 4.833950 4.833857 4.072196 4.514958 19 H 3.952303 3.455202 2.775104 2.718775 4.763998 20 H 2.718554 2.775091 3.455539 3.952439 2.856970 21 H 5.078737 5.614060 5.614067 5.078569 5.418088 22 O 3.214431 3.865099 4.283275 4.116774 3.404970 23 O 4.116928 4.283183 3.865048 3.214350 4.824676 6 7 8 9 10 6 H 0.000000 7 H 2.446964 0.000000 8 H 4.301387 2.498141 0.000000 9 C 3.501385 4.004308 3.539839 0.000000 10 H 4.172958 4.799415 4.200166 1.111927 0.000000 11 H 4.086159 4.716290 4.212268 1.110992 1.769647 12 C 4.004352 3.501390 2.190946 1.542704 2.186088 13 H 4.798919 4.172764 2.476511 2.186128 2.296412 14 H 4.716978 4.086435 2.526255 2.175448 2.887497 15 C 5.453755 5.453850 4.507978 3.441487 2.689688 16 C 3.954088 3.513762 3.235569 3.457570 3.358434 17 C 3.513535 3.954526 4.148204 3.143133 2.861667 18 H 5.757383 5.757340 4.514519 3.082937 2.258549 19 H 4.001879 2.986788 2.857453 4.077602 4.201233 20 H 2.986641 4.002535 4.764279 3.485814 3.314599 21 H 6.346264 6.346410 5.417936 4.517869 3.695369 22 O 4.511676 5.105112 4.824573 3.052283 2.298401 23 O 5.104819 4.511684 3.404926 3.593741 3.261887 11 12 13 14 15 11 H 0.000000 12 C 2.175453 0.000000 13 H 2.887963 1.111928 0.000000 14 H 2.267633 1.110988 1.769600 0.000000 15 C 4.351766 3.440943 2.688379 4.350786 0.000000 16 C 4.564030 3.142925 2.860820 4.216333 2.288702 17 C 4.216664 3.457153 3.357237 4.563620 2.288694 18 H 3.799268 3.082330 2.257289 3.798080 1.096509 19 H 5.152389 3.485802 3.314144 4.468616 3.259688 20 H 4.468707 4.077233 4.200098 5.152173 3.259677 21 H 5.400802 4.517350 3.694166 5.399788 1.098518 22 O 3.993786 3.593103 3.260419 4.607737 1.456986 23 O 4.608540 3.052031 2.297568 3.993118 1.456994 16 17 18 19 20 16 C 0.000000 17 C 1.344858 0.000000 18 H 3.047239 3.047236 0.000000 19 H 1.068014 2.245283 3.958125 0.000000 20 H 2.245282 1.068014 3.958130 2.900409 0.000000 21 H 2.943639 2.943629 1.862676 3.840330 3.840305 22 O 2.261805 1.407139 2.084207 3.323360 2.069303 23 O 1.407142 2.261802 2.084215 2.069308 3.323357 21 22 23 21 H 0.000000 22 O 2.083373 0.000000 23 O 2.083371 2.331632 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7803187 0.9724615 0.9262794 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.8290110781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000296 0.000000 0.000201 Rot= 1.000000 0.000000 0.000009 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) = -0.509002112711E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.94D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.21D-05 Max=1.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.18D-06 Max=2.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.33D-07 Max=5.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.04D-07 Max=9.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.86D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.81D-09 Max=3.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004555779 -0.000168209 0.002339863 2 6 -0.001045394 -0.000043459 0.000266257 3 6 -0.001044100 0.000044866 0.000264245 4 6 -0.004557330 0.000169590 0.002339894 5 1 -0.000674755 0.000005243 0.000372554 6 1 -0.000025341 0.000002820 -0.000017698 7 1 -0.000024825 -0.000002818 -0.000018169 8 1 -0.000674666 -0.000005136 0.000372559 9 6 -0.002050457 -0.000015206 0.000908065 10 1 -0.000158647 0.000034599 -0.000220044 11 1 0.000099531 -0.000008676 0.000186590 12 6 -0.002060530 0.000015841 0.000911539 13 1 -0.000159894 -0.000033430 -0.000218479 14 1 0.000097129 0.000007658 0.000186494 15 6 0.001411779 -0.000000726 0.000178309 16 6 0.004006253 -0.000009363 -0.002371182 17 6 0.004005060 0.000008383 -0.002370678 18 1 -0.000056675 0.000000007 -0.000024930 19 1 0.000334856 -0.000001224 -0.000200713 20 1 0.000334561 0.000001175 -0.000200536 21 1 0.000158463 -0.000000157 0.000189258 22 8 0.003319331 0.000031328 -0.001436121 23 8 0.003321432 -0.000033107 -0.001437080 ------------------------------------------------------------------- Cartesian Forces: Max 0.004557330 RMS 0.001415754 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 = 0.000000158 at pt 34 Maximum DWI gradient std dev = 0.004267635 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 5.15390 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.436757 -1.419146 0.293915 2 6 0 -2.067185 -0.730311 -0.670773 3 6 0 -2.067064 0.731115 -0.670381 4 6 0 -1.436345 1.419341 0.294554 5 1 0 -1.375730 -2.506522 0.279170 6 1 0 -2.572463 -1.222751 -1.497825 7 1 0 -2.572418 1.224082 -1.497074 8 1 0 -1.375126 2.506714 0.280344 9 6 0 -0.786565 -0.771594 1.480158 10 1 0 0.257183 -1.147834 1.557444 11 1 0 -1.302158 -1.134570 2.394635 12 6 0 -0.785989 0.771081 1.480315 13 1 0 0.258066 1.146576 1.557098 14 1 0 -1.300762 1.134251 2.395172 15 6 0 2.399810 -0.000196 0.396720 16 6 0 0.898010 0.672403 -1.194247 17 6 0 0.897894 -0.672374 -1.194306 18 1 0 2.202788 -0.000220 1.475418 19 1 0 0.410383 1.450191 -1.740068 20 1 0 0.410158 -1.450030 -1.740219 21 1 0 3.456981 -0.000281 0.098213 22 8 0 1.754846 -1.165874 -0.193282 23 8 0 1.755070 1.165660 -0.193193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342593 0.000000 3 C 2.439422 1.461426 0.000000 4 C 2.838488 2.439429 1.342594 0.000000 5 H 1.089187 2.129654 3.444109 3.926361 0.000000 6 H 2.130430 1.087115 2.181212 3.388810 2.497589 7 H 3.388808 2.181211 1.087115 2.130426 4.301686 8 H 3.926368 3.444111 2.129650 1.089188 5.013237 9 C 1.499749 2.503636 2.919354 2.574504 2.190768 10 H 2.130622 3.246839 3.727704 3.324653 2.479199 11 H 2.124176 3.185187 3.668812 3.309201 2.522471 12 C 2.574518 2.919387 2.503646 1.499745 3.540230 13 H 3.324302 3.727318 3.246613 2.130598 4.200894 14 H 3.309625 3.669334 3.185491 2.124207 4.211688 15 C 4.091850 4.650446 4.650428 4.091652 4.533232 16 C 3.469919 3.321748 3.011568 2.867692 4.176890 17 C 2.867588 3.011500 3.321935 3.469964 3.271788 18 H 4.081126 4.834443 4.834350 4.080795 4.529719 19 H 3.972671 3.469341 2.792677 2.747916 4.787808 20 H 2.747681 2.792658 3.469665 3.972803 2.895428 21 H 5.099034 5.625006 5.625011 5.098874 5.446933 22 O 3.238493 3.876291 4.293388 4.135822 3.438176 23 O 4.135972 4.293300 3.876241 3.238423 4.848707 6 7 8 9 10 6 H 0.000000 7 H 2.446832 0.000000 8 H 4.301676 2.497573 0.000000 9 C 3.501622 4.004485 3.540235 0.000000 10 H 4.164994 4.791942 4.201326 1.112178 0.000000 11 H 4.095448 4.724637 4.211235 1.110790 1.769918 12 C 4.004519 3.501626 2.190761 1.542675 2.185496 13 H 4.791467 4.164806 2.479393 2.185532 2.294410 14 H 4.725263 4.095700 2.522237 2.175751 2.887368 15 C 5.459619 5.459703 4.533022 3.452808 2.693548 16 C 3.965847 3.527027 3.272043 3.474962 3.360911 17 C 3.526813 3.966267 4.177058 3.162278 2.865083 18 H 5.756542 5.756493 4.529281 3.087277 2.260337 19 H 4.012564 3.001212 2.895919 4.091317 4.200808 20 H 3.001072 4.013197 4.788083 3.501893 3.315012 21 H 6.355781 6.355915 5.446784 4.529059 3.699316 22 O 4.520029 5.112433 4.848603 3.068327 2.303988 23 O 5.112153 4.520030 3.438138 3.607349 3.265065 11 12 13 14 15 11 H 0.000000 12 C 2.175757 0.000000 13 H 2.887801 1.112179 0.000000 14 H 2.268822 1.110786 1.769877 0.000000 15 C 4.356953 3.452298 2.692328 4.356032 0.000000 16 C 4.581044 3.162099 2.864309 4.234599 2.288880 17 C 4.234897 3.474568 3.359789 4.580647 2.288873 18 H 3.796888 3.086700 2.259149 3.795765 1.096543 19 H 5.168129 3.501909 3.314617 4.486429 3.259955 20 H 4.486487 4.090959 4.199737 5.167902 3.259945 21 H 5.404588 4.528576 3.698200 5.403637 1.098506 22 O 4.005442 3.606739 3.263679 4.618160 1.457013 23 O 4.618935 3.068111 2.303238 4.004838 1.457020 16 17 18 19 20 16 C 0.000000 17 C 1.344777 0.000000 18 H 3.046635 3.046632 0.000000 19 H 1.068014 2.245175 3.956736 0.000000 20 H 2.245174 1.068015 3.956741 2.900221 0.000000 21 H 2.944706 2.944697 1.862711 3.842513 3.842490 22 O 2.261717 1.407109 2.084218 3.323240 2.069286 23 O 1.407112 2.261714 2.084224 2.069290 3.323238 21 22 23 21 H 0.000000 22 O 2.083468 0.000000 23 O 2.083467 2.331534 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7763786 0.9643145 0.9198129 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.3061200489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000326 0.000000 0.000209 Rot= 1.000000 0.000000 0.000016 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) = -0.517643187676E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=6.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.88D-05 Max=1.22D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.12D-06 Max=2.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.19D-07 Max=5.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.02D-07 Max=9.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.83D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-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 -0.003988085 -0.000112672 0.002000607 2 6 -0.001068232 -0.000035836 0.000302027 3 6 -0.001067015 0.000036978 0.000300317 4 6 -0.003989563 0.000113883 0.002000602 5 1 -0.000576960 0.000012480 0.000312826 6 1 -0.000036682 0.000002194 -0.000008010 7 1 -0.000036205 -0.000002194 -0.000008419 8 1 -0.000576907 -0.000012376 0.000312809 9 6 -0.001951470 -0.000013695 0.000834828 10 1 -0.000156309 0.000030277 -0.000174204 11 1 0.000059853 -0.000007575 0.000156399 12 6 -0.001960168 0.000014417 0.000838023 13 1 -0.000157342 -0.000029241 -0.000172817 14 1 0.000057757 0.000006729 0.000156379 15 6 0.001334644 -0.000000653 0.000139066 16 6 0.003530934 -0.000006707 -0.002002438 17 6 0.003529891 0.000005822 -0.002002014 18 1 -0.000054910 0.000000000 -0.000029611 19 1 0.000299561 -0.000001158 -0.000173892 20 1 0.000299304 0.000001114 -0.000173745 21 1 0.000146742 -0.000000133 0.000178723 22 8 0.003179735 0.000017308 -0.001393404 23 8 0.003181429 -0.000018961 -0.001394054 ------------------------------------------------------------------- Cartesian Forces: Max 0.003989563 RMS 0.001271530 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 = 0.000000144 at pt 34 Maximum DWI gradient std dev = 0.004234308 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 5.41160 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.450911 -1.419487 0.301009 2 6 0 -2.071364 -0.730351 -0.669671 3 6 0 -2.071238 0.731160 -0.669285 4 6 0 -1.450505 1.419686 0.301649 5 1 0 -1.399715 -2.507432 0.292133 6 1 0 -2.574468 -1.222696 -1.498133 7 1 0 -2.574403 1.224027 -1.497400 8 1 0 -1.399109 2.507627 0.293308 9 6 0 -0.793818 -0.771580 1.483160 10 1 0 0.251219 -1.146830 1.550537 11 1 0 -1.300726 -1.135162 2.402013 12 6 0 -0.793272 0.771071 1.483329 13 1 0 0.252050 1.145612 1.550247 14 1 0 -1.299412 1.134804 2.402541 15 6 0 2.404755 -0.000199 0.397183 16 6 0 0.910637 0.672368 -1.201273 17 6 0 0.910517 -0.672343 -1.201331 18 1 0 2.200304 -0.000220 1.474540 19 1 0 0.423046 1.450095 -1.747221 20 1 0 0.422810 -1.449935 -1.747366 21 1 0 3.463926 -0.000287 0.105925 22 8 0 1.763713 -1.165856 -0.197181 23 8 0 1.763942 1.165637 -0.197094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342420 0.000000 3 C 2.439582 1.461511 0.000000 4 C 2.839173 2.439588 1.342420 0.000000 5 H 1.089185 2.129365 3.444379 3.927459 0.000000 6 H 2.130263 1.087136 2.181234 3.388907 2.497127 7 H 3.388905 2.181233 1.087137 2.130260 4.301873 8 H 3.927464 3.444381 2.129362 1.089186 5.015060 9 C 1.499678 2.503699 2.919427 2.574657 2.190625 10 H 2.129063 3.239934 3.721326 3.323040 2.482016 11 H 2.125467 3.192647 3.675557 3.310772 2.518832 12 C 2.574668 2.919452 2.503705 1.499675 3.540523 13 H 3.322710 3.720958 3.239716 2.129039 4.201894 14 H 3.311161 3.676031 3.192923 2.125496 4.210673 15 C 4.109719 4.659071 4.659051 4.109529 4.557549 16 C 3.494227 3.338046 3.029529 2.896938 4.204655 17 C 2.896825 3.029462 3.338227 3.494275 3.306836 18 H 4.089360 4.835067 4.834974 4.089035 4.543604 19 H 3.992677 3.483897 2.810742 2.776506 4.810764 20 H 2.776257 2.810717 3.484209 3.992806 2.932483 21 H 5.119357 5.636841 5.636844 5.119205 5.474985 22 O 3.262871 3.888537 4.304463 4.155124 3.470812 23 O 4.155268 4.304378 3.888489 3.262813 4.872321 6 7 8 9 10 6 H 0.000000 7 H 2.446723 0.000000 8 H 4.301865 2.497115 0.000000 9 C 3.501761 4.004581 3.540526 0.000000 10 H 4.157481 4.784874 4.202293 1.112409 0.000000 11 H 4.103805 4.732171 4.210253 1.110602 1.770220 12 C 4.004607 3.501763 2.190620 1.542652 2.184908 13 H 4.784423 4.157299 2.482198 2.184941 2.292442 14 H 4.732740 4.104034 2.518619 2.176049 2.887252 15 C 5.466204 5.466277 4.557341 3.464859 2.698649 16 C 3.978108 3.540836 3.307094 3.492326 3.364042 17 C 3.540636 3.978511 4.204822 3.181367 2.869249 18 H 5.755838 5.755783 4.543168 3.091898 2.262614 19 H 4.023797 3.016325 2.932981 4.105114 4.201042 20 H 3.016194 4.024406 4.811033 3.518047 3.316246 21 H 6.366277 6.366397 5.474838 4.540931 3.704450 22 O 4.529406 5.120680 4.872217 3.085444 2.311389 23 O 5.120414 4.529398 3.470781 3.621906 3.269564 11 12 13 14 15 11 H 0.000000 12 C 2.176055 0.000000 13 H 2.887654 1.112410 0.000000 14 H 2.269967 1.110598 1.770184 0.000000 15 C 4.363264 3.464383 2.697514 4.362401 0.000000 16 C 4.597930 3.181217 2.868547 4.252721 2.289060 17 C 4.252985 3.491954 3.362993 4.597549 2.289054 18 H 3.795459 3.091353 2.261494 3.794400 1.096586 19 H 5.183733 3.518090 3.315908 4.504086 3.260213 20 H 4.504110 4.104768 4.200034 5.183498 3.260205 21 H 5.409424 4.540481 3.703417 5.408536 1.098487 22 O 4.018400 3.621322 3.268259 4.629721 1.457038 23 O 4.630466 3.085263 2.310719 4.017858 1.457044 16 17 18 19 20 16 C 0.000000 17 C 1.344711 0.000000 18 H 3.045586 3.045584 0.000000 19 H 1.068018 2.245077 3.954972 0.000000 20 H 2.245076 1.068019 3.954977 2.900031 0.000000 21 H 2.946272 2.946264 1.862753 3.845089 3.845069 22 O 2.261638 1.407059 2.084219 3.323133 2.069251 23 O 1.407061 2.261636 2.084225 2.069254 3.323131 21 22 23 21 H 0.000000 22 O 2.083542 0.000000 23 O 2.083541 2.331493 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7727426 0.9560429 0.9131527 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.7770263112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000356 0.000000 0.000217 Rot= 1.000000 0.000000 0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.525332447103E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=6.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.83D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.32D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.07D-06 Max=2.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.05D-07 Max=5.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.00D-07 Max=9.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.81D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.74D-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 -0.003472527 -0.000073537 0.001695034 2 6 -0.001089085 -0.000029036 0.000329697 3 6 -0.001087983 0.000029959 0.000328267 4 6 -0.003473896 0.000074593 0.001694993 5 1 -0.000488368 0.000015886 0.000259170 6 1 -0.000047362 0.000001758 0.000000356 7 1 -0.000046936 -0.000001761 0.000000007 8 1 -0.000488341 -0.000015792 0.000259138 9 6 -0.001841807 -0.000012073 0.000759553 10 1 -0.000151077 0.000026148 -0.000134276 11 1 0.000026508 -0.000006528 0.000130435 12 6 -0.001849227 0.000012847 0.000762422 13 1 -0.000151925 -0.000025240 -0.000133064 14 1 0.000024701 0.000005833 0.000130465 15 6 0.001262362 -0.000000596 0.000103539 16 6 0.003106854 -0.000004763 -0.001682405 17 6 0.003105976 0.000003973 -0.001682086 18 1 -0.000050417 -0.000000005 -0.000033470 19 1 0.000266122 -0.000001034 -0.000148749 20 1 0.000265904 0.000000995 -0.000148629 21 1 0.000134996 -0.000000112 0.000166227 22 8 0.003022103 0.000007272 -0.001328114 23 8 0.003023425 -0.000008788 -0.001328508 ------------------------------------------------------------------- Cartesian Forces: Max 0.003473896 RMS 0.001140676 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 = 0.000000131 at pt 34 Maximum DWI gradient std dev = 0.004113023 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 5.66929 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.464743 -1.419734 0.307743 2 6 0 -2.076135 -0.730383 -0.668316 3 6 0 -2.076005 0.731195 -0.667936 4 6 0 -1.464341 1.419937 0.308383 5 1 0 -1.422462 -2.508086 0.304151 6 1 0 -2.577237 -1.222648 -1.498063 7 1 0 -2.577153 1.223979 -1.497347 8 1 0 -1.421854 2.508284 0.305325 9 6 0 -0.801485 -0.771569 1.486221 10 1 0 0.244661 -1.145851 1.544614 11 1 0 -1.300556 -1.135721 2.408922 12 6 0 -0.800968 0.771064 1.486402 13 1 0 0.245443 1.144672 1.544379 14 1 0 -1.299321 1.135327 2.409443 15 6 0 2.410018 -0.000201 0.397556 16 6 0 0.923130 0.672339 -1.207897 17 6 0 0.923008 -0.672317 -1.207953 18 1 0 2.197785 -0.000221 1.473457 19 1 0 0.435659 1.450001 -1.754056 20 1 0 0.435413 -1.449843 -1.754197 21 1 0 3.471224 -0.000292 0.113907 22 8 0 1.773153 -1.165862 -0.201331 23 8 0 1.773386 1.165638 -0.201244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342272 0.000000 3 C 2.439690 1.461578 0.000000 4 C 2.839671 2.439694 1.342273 0.000000 5 H 1.089179 2.129133 3.444563 3.928248 0.000000 6 H 2.130122 1.087156 2.181249 3.388958 2.496764 7 H 3.388956 2.181248 1.087156 2.130120 4.301978 8 H 3.928252 3.444564 2.129130 1.089180 5.016370 9 C 1.499612 2.503688 2.919434 2.574759 2.190523 10 H 2.127657 3.233537 3.715396 3.321479 2.484699 11 H 2.126634 3.199252 3.681542 3.312171 2.515613 12 C 2.574768 2.919452 2.503693 1.499609 3.540734 13 H 3.321171 3.715047 3.233330 2.127633 4.202702 14 H 3.312528 3.681971 3.199503 2.126661 4.209736 15 C 4.127579 4.668491 4.668470 4.127396 4.581060 16 C 3.517936 3.354754 3.047923 2.925411 4.231217 17 C 2.925289 3.047858 3.354928 3.517988 3.340319 18 H 4.097318 4.835981 4.835888 4.097001 4.556627 19 H 4.012222 3.498859 2.829275 2.804382 4.832730 20 H 2.804121 2.829246 3.499159 4.012348 2.967889 21 H 5.139665 5.649610 5.649611 5.139521 5.502125 22 O 3.287488 3.901889 4.316546 4.174630 3.502717 23 O 4.174769 4.316464 3.901840 3.287441 4.895418 6 7 8 9 10 6 H 0.000000 7 H 2.446627 0.000000 8 H 4.301973 2.496754 0.000000 9 C 3.501816 4.004608 3.540736 0.000000 10 H 4.150528 4.778311 4.203071 1.112618 0.000000 11 H 4.111204 4.738863 4.209347 1.110430 1.770544 12 C 4.004628 3.501817 2.190518 1.542634 2.184329 13 H 4.777884 4.150354 2.484868 2.184358 2.290522 14 H 4.739379 4.111413 2.515419 2.176335 2.887141 15 C 5.473614 5.473677 4.580856 3.477636 2.705000 16 C 3.990958 3.555288 3.340581 3.509621 3.367855 17 C 3.555100 3.991342 4.231383 3.200359 2.874197 18 H 5.755440 5.755377 4.556194 3.096895 2.265441 19 H 4.035607 3.032164 2.968395 4.118895 4.201922 20 H 3.032042 4.036192 4.832994 3.534158 3.318275 21 H 6.377811 6.377918 5.501981 4.553477 3.710786 22 O 4.539893 5.129928 4.895315 3.103556 2.320562 23 O 5.129675 4.539876 3.502694 3.637344 3.275363 11 12 13 14 15 11 H 0.000000 12 C 2.176341 0.000000 13 H 2.887513 1.112619 0.000000 14 H 2.271048 1.110427 1.770513 0.000000 15 C 4.370738 3.477192 2.703946 4.369932 0.000000 16 C 4.614676 3.200235 2.873566 4.270690 2.289240 17 C 4.270920 3.509272 3.366879 4.614312 2.289235 18 H 3.795108 3.096380 2.264387 3.794112 1.096634 19 H 5.199114 3.534229 3.317995 4.521493 3.260462 20 H 4.521484 4.118561 4.200976 5.198875 3.260455 21 H 5.415364 4.553060 3.709832 5.414537 1.098460 22 O 4.032619 3.636788 3.274136 4.642381 1.457061 23 O 4.643096 3.103407 2.319968 4.032138 1.457066 16 17 18 19 20 16 C 0.000000 17 C 1.344657 0.000000 18 H 3.044131 3.044130 0.000000 19 H 1.068025 2.244989 3.952856 0.000000 20 H 2.244988 1.068025 3.952861 2.899844 0.000000 21 H 2.948284 2.948277 1.862800 3.848024 3.848007 22 O 2.261570 1.406990 2.084213 3.323039 2.069200 23 O 1.406992 2.261567 2.084218 2.069203 3.323037 21 22 23 21 H 0.000000 22 O 2.083595 0.000000 23 O 2.083595 2.331500 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7694193 0.9476614 0.9063045 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.2421867290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000384 0.000000 0.000224 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) = -0.532166112854E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=6.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.78D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.17D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.03D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.92D-07 Max=5.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.82D-08 Max=9.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.78D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.70D-09 Max=2.87D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003008512 -0.000046783 0.001422744 2 6 -0.001105339 -0.000022842 0.000348422 3 6 -0.001104385 0.000023584 0.000347240 4 6 -0.003009739 0.000047696 0.001422672 5 1 -0.000409336 0.000016433 0.000211778 6 1 -0.000057133 0.000001432 0.000007391 7 1 -0.000056765 -0.000001436 0.000007102 8 1 -0.000409328 -0.000016344 0.000211735 9 6 -0.001722697 -0.000010327 0.000682905 10 1 -0.000143512 0.000022220 -0.000100352 11 1 -0.000000496 -0.000005554 0.000108225 12 6 -0.001728960 0.000011119 0.000685428 13 1 -0.000144204 -0.000021434 -0.000099304 14 1 -0.000002031 0.000004992 0.000108284 15 6 0.001194903 -0.000000534 0.000071117 16 6 0.002729442 -0.000003327 -0.001405323 17 6 0.002728708 0.000002629 -0.001405082 18 1 -0.000043590 -0.000000012 -0.000036402 19 1 0.000234980 -0.000000880 -0.000125652 20 1 0.000234803 0.000000846 -0.000125563 21 1 0.000123520 -0.000000093 0.000152022 22 8 0.002849334 0.000000670 -0.001244607 23 8 0.002850335 -0.000002055 -0.001244778 ------------------------------------------------------------------- Cartesian Forces: Max 0.003009739 RMS 0.001021939 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 = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.003916381 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 5.92699 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.478212 -1.419908 0.314078 2 6 0 -2.081557 -0.730408 -0.666700 3 6 0 -2.081424 0.731223 -0.666325 4 6 0 -1.477815 1.420115 0.314718 5 1 0 -1.443853 -2.508534 0.315147 6 1 0 -2.580869 -1.222605 -1.497589 7 1 0 -2.580767 1.223936 -1.496889 8 1 0 -1.443245 2.508735 0.316320 9 6 0 -0.809523 -0.771561 1.489304 10 1 0 0.237570 -1.144904 1.539683 11 1 0 -1.301636 -1.136237 2.415345 12 6 0 -0.809034 0.771061 1.489497 13 1 0 0.238307 1.143763 1.539503 14 1 0 -1.300477 1.135811 2.415860 15 6 0 2.415629 -0.000203 0.397824 16 6 0 0.935486 0.672316 -1.214107 17 6 0 0.935360 -0.672297 -1.214162 18 1 0 2.195382 -0.000221 1.472166 19 1 0 0.448165 1.449911 -1.760511 20 1 0 0.447909 -1.449755 -1.760647 21 1 0 3.478869 -0.000297 0.122029 22 8 0 1.783134 -1.165887 -0.205679 23 8 0 1.783370 1.165659 -0.205593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342148 0.000000 3 C 2.439757 1.461630 0.000000 4 C 2.840023 2.439761 1.342148 0.000000 5 H 1.089169 2.128949 3.444678 3.928796 0.000000 6 H 2.130004 1.087174 2.181258 3.388975 2.496484 7 H 3.388973 2.181257 1.087174 2.130002 4.302020 8 H 3.928799 3.444679 2.128946 1.089170 5.017269 9 C 1.499551 2.503621 2.919388 2.574823 2.190455 10 H 2.126416 3.227737 3.709994 3.320002 2.487199 11 H 2.127668 3.204992 3.686755 3.313399 2.512818 12 C 2.574830 2.919402 2.503623 1.499548 3.540880 13 H 3.319715 3.709665 3.227540 2.126392 4.203330 14 H 3.313725 3.687144 3.205220 2.127693 4.208895 15 C 4.145428 4.678792 4.678769 4.145253 4.603712 16 C 3.541000 3.371919 3.066803 2.953055 4.256487 17 C 2.952925 3.066738 3.372088 3.541056 3.372123 18 H 4.105115 4.837368 4.837274 4.104805 4.568847 19 H 4.031217 3.514215 2.848258 2.831407 4.853595 20 H 2.831133 2.848225 3.514503 4.031341 3.001449 21 H 5.159925 5.663346 5.663345 5.159789 5.528267 22 O 3.312257 3.916379 4.329668 4.194283 3.533753 23 O 4.194416 4.329590 3.916330 3.312220 4.917909 6 7 8 9 10 6 H 0.000000 7 H 2.446541 0.000000 8 H 4.302017 2.496476 0.000000 9 C 3.501804 4.004580 3.540881 0.000000 10 H 4.144232 4.772337 4.203669 1.112802 0.000000 11 H 4.117639 4.744699 4.208537 1.110277 1.770880 12 C 4.004595 3.501804 2.190452 1.542622 2.183763 13 H 4.771936 4.144065 2.487356 2.183789 2.288668 14 H 4.745167 4.117829 2.512642 2.176606 2.887029 15 C 5.481957 5.482010 4.603512 3.491121 2.712586 16 C 4.004478 3.570474 3.372388 3.526793 3.372348 17 C 3.570300 4.004845 4.256654 3.219192 2.879919 18 H 5.755540 5.755471 4.568419 3.102372 2.268895 19 H 4.048027 3.048768 3.001960 4.132556 4.203415 20 H 3.048655 4.048589 4.853854 3.550107 3.321047 21 H 6.390432 6.390526 5.528128 4.566683 3.718317 22 O 4.551568 5.140244 4.917810 3.122552 2.331415 23 O 5.140004 4.551541 3.533736 3.653572 3.282406 11 12 13 14 15 11 H 0.000000 12 C 2.176611 0.000000 13 H 2.887373 1.112803 0.000000 14 H 2.272048 1.110274 1.770853 0.000000 15 C 4.379386 3.490709 2.711609 4.378635 0.000000 16 C 4.631252 3.219095 2.879355 4.288475 2.289416 17 C 4.288673 3.526466 3.371443 4.630905 2.289411 18 H 3.795952 3.101885 2.267902 3.795017 1.096686 19 H 5.214187 3.550202 3.320822 4.538555 3.260699 20 H 4.538514 4.132234 4.202530 5.213944 3.260693 21 H 5.422443 4.566297 3.717439 5.421674 1.098427 22 O 4.048018 3.653043 3.281255 4.656065 1.457081 23 O 4.656748 3.122434 2.330892 4.047594 1.457086 16 17 18 19 20 16 C 0.000000 17 C 1.344613 0.000000 18 H 3.042319 3.042318 0.000000 19 H 1.068033 2.244911 3.950425 0.000000 20 H 2.244910 1.068033 3.950429 2.899667 0.000000 21 H 2.950671 2.950665 1.862850 3.851263 3.851248 22 O 2.261509 1.406908 2.084200 3.322958 2.069137 23 O 1.406909 2.261507 2.084204 2.069140 3.322956 21 22 23 21 H 0.000000 22 O 2.083629 0.000000 23 O 2.083628 2.331546 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7664192 0.9391888 0.8992782 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.7023685557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000410 0.000000 0.000230 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) = -0.538233074927E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.12D-04 Max=6.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.73D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.99D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.80D-07 Max=5.05D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.62D-08 Max=8.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.75D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.67D-09 Max=2.83D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002595172 -0.000029173 0.001183004 2 6 -0.001114539 -0.000017228 0.000358035 3 6 -0.001113741 0.000017823 0.000357069 4 6 -0.002596247 0.000029962 0.001182909 5 1 -0.000339996 0.000015049 0.000170673 6 1 -0.000065735 0.000001160 0.000013119 7 1 -0.000065424 -0.000001164 0.000012883 8 1 -0.000339999 -0.000014967 0.000170624 9 6 -0.001595991 -0.000008523 0.000605565 10 1 -0.000134210 0.000018547 -0.000072388 11 1 -0.000021312 -0.000004651 0.000089296 12 6 -0.001601215 0.000009308 0.000607739 13 1 -0.000134771 -0.000017874 -0.000071495 14 1 -0.000022601 0.000004203 0.000089366 15 6 0.001132194 -0.000000482 0.000041351 16 6 0.002394180 -0.000002254 -0.001165864 17 6 0.002393624 0.000001642 -0.001165730 18 1 -0.000034901 -0.000000016 -0.000038300 19 1 0.000206379 -0.000000716 -0.000104791 20 1 0.000206233 0.000000687 -0.000104724 21 1 0.000112621 -0.000000077 0.000136447 22 8 0.002664945 -0.000003154 -0.001147392 23 8 0.002665678 0.000001899 -0.001147396 ------------------------------------------------------------------- Cartesian Forces: Max 0.002665678 RMS 0.000914222 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 = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.003670379 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 6.18468 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.491290 -1.420027 0.319983 2 6 0 -2.087680 -0.730426 -0.664825 3 6 0 -2.087543 0.731244 -0.664455 4 6 0 -1.490898 1.420239 0.320623 5 1 0 -1.463821 -2.508826 0.325076 6 1 0 -2.585458 -1.222565 -1.496690 7 1 0 -2.585338 1.223897 -1.496006 8 1 0 -1.463212 2.509030 0.326246 9 6 0 -0.817875 -0.771556 1.492366 10 1 0 0.230021 -1.144000 1.535713 11 1 0 -1.303910 -1.136704 2.421268 12 6 0 -0.817412 0.771060 1.492570 13 1 0 0.230716 1.142896 1.535583 14 1 0 -1.302823 1.136248 2.421779 15 6 0 2.421625 -0.000206 0.397969 16 6 0 0.947697 0.672296 -1.219891 17 6 0 0.947568 -0.672280 -1.219946 18 1 0 2.193270 -0.000223 1.470673 19 1 0 0.460514 1.449828 -1.766529 20 1 0 0.460250 -1.449673 -1.766661 21 1 0 3.486858 -0.000302 0.130138 22 8 0 1.793611 -1.165927 -0.210167 23 8 0 1.793850 1.165694 -0.210080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342042 0.000000 3 C 2.439796 1.461670 0.000000 4 C 2.840267 2.439798 1.342042 0.000000 5 H 1.089157 2.128805 3.444742 3.929161 0.000000 6 H 2.129905 1.087191 2.181262 3.388968 2.496271 7 H 3.388966 2.181262 1.087191 2.129903 4.302018 8 H 3.929163 3.444743 2.128803 1.089157 5.017856 9 C 1.499495 2.503512 2.919305 2.574861 2.190415 10 H 2.125348 3.222600 3.705183 3.318634 2.489476 11 H 2.128564 3.209880 3.691205 3.314458 2.510441 12 C 2.574867 2.919315 2.503513 1.499493 3.540980 13 H 3.318367 3.704874 3.222413 2.125325 4.203790 14 H 3.314757 3.691557 3.210086 2.128587 4.208164 15 C 4.163278 4.690052 4.690028 4.163110 4.625492 16 C 3.563381 3.389578 3.086205 2.979823 4.280406 17 C 2.979687 3.086142 3.389742 3.563440 3.402174 18 H 4.112896 4.839430 4.839336 4.112593 4.580370 19 H 4.049585 3.529951 2.867668 2.857462 4.873275 20 H 2.857178 2.867631 3.530227 4.049707 3.033020 21 H 5.180118 5.678074 5.678070 5.179989 5.553369 22 O 3.337095 3.932022 4.343845 4.214024 3.563807 23 O 4.214150 4.343770 3.931973 3.337066 4.939727 6 7 8 9 10 6 H 0.000000 7 H 2.446462 0.000000 8 H 4.302015 2.496265 0.000000 9 C 3.501745 4.004513 3.540980 0.000000 10 H 4.138667 4.767022 4.204103 1.112960 0.000000 11 H 4.123122 4.749687 4.207834 1.110145 1.771216 12 C 4.004524 3.501744 2.190413 1.542617 2.183217 13 H 4.766647 4.138508 2.489621 2.183240 2.286896 14 H 4.750111 4.123296 2.510281 2.176855 2.886911 15 C 5.491337 5.491379 4.625297 3.505288 2.721370 16 C 4.018743 3.586480 3.402442 3.543768 3.377476 17 C 3.586317 4.019095 4.280573 3.237790 2.886355 18 H 5.756353 5.756279 4.579948 3.108443 2.273060 19 H 4.061089 3.066177 3.033536 4.145989 4.205457 20 H 3.066072 4.061630 4.873530 3.565768 3.324471 21 H 6.404180 6.404262 5.553233 4.580527 3.727019 22 O 4.564493 5.151683 4.939630 3.142293 2.343798 23 O 5.151454 4.564458 3.563797 3.670472 3.290599 11 12 13 14 15 11 H 0.000000 12 C 2.176861 0.000000 13 H 2.887228 1.112961 0.000000 14 H 2.272952 1.110142 1.771194 0.000000 15 C 4.389189 3.504906 2.720465 4.388490 0.000000 16 C 4.647607 3.237717 2.885856 4.306025 2.289584 17 C 4.306191 3.543463 3.376637 4.647278 2.289580 18 H 3.798090 3.107983 2.272125 3.797214 1.096740 19 H 5.228860 3.565886 3.324298 4.555174 3.260921 20 H 4.555102 4.145680 4.204630 5.228617 3.260916 21 H 5.430667 4.580170 3.726210 5.429955 1.098387 22 O 4.064473 3.669969 3.289521 4.670659 1.457099 23 O 4.671311 3.142203 2.343342 4.064103 1.457103 16 17 18 19 20 16 C 0.000000 17 C 1.344577 0.000000 18 H 3.040209 3.040208 0.000000 19 H 1.068043 2.244842 3.947729 0.000000 20 H 2.244842 1.068043 3.947733 2.899501 0.000000 21 H 2.953355 2.953349 1.862903 3.854734 3.854721 22 O 2.261455 1.406815 2.084183 3.322888 2.069067 23 O 1.406817 2.261453 2.084186 2.069069 3.322886 21 22 23 21 H 0.000000 22 O 2.083644 0.000000 23 O 2.083644 2.331621 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7637546 0.9306471 0.8920883 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1586464235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000433 0.000000 0.000233 Rot= 1.000000 0.000000 0.000039 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) = -0.543614870944E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=5.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.69D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.69D-07 Max=4.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=9.42D-08 Max=8.78D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.64D-09 Max=2.80D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002231224 -0.000018099 0.000974584 2 6 -0.001114679 -0.000012257 0.000359027 3 6 -0.001114031 0.000012731 0.000358252 4 6 -0.002232151 0.000018785 0.000974469 5 1 -0.000280232 0.000012574 0.000135681 6 1 -0.000072909 0.000000924 0.000017583 7 1 -0.000072656 -0.000000928 0.000017391 8 1 -0.000280244 -0.000012504 0.000135631 9 6 -0.001463968 -0.000006772 0.000528350 10 1 -0.000123754 0.000015183 -0.000050209 11 1 -0.000036261 -0.000003824 0.000073189 12 6 -0.001468280 0.000007533 0.000530188 13 1 -0.000124208 -0.000014614 -0.000049457 14 1 -0.000037330 0.000003470 0.000073261 15 6 0.001074077 -0.000000436 0.000013984 16 6 0.002096814 -0.000001440 -0.000959276 17 6 0.002096382 0.000000910 -0.000959215 18 1 -0.000024869 -0.000000020 -0.000039074 19 1 0.000180397 -0.000000556 -0.000086199 20 1 0.000180287 0.000000531 -0.000086157 21 1 0.000102591 -0.000000063 0.000119901 22 8 0.002472870 -0.000004893 -0.001041016 23 8 0.002473377 0.000003764 -0.001040887 ------------------------------------------------------------------- Cartesian Forces: Max 0.002473377 RMS 0.000816576 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 = 0.000000100 at pt 45 Maximum DWI gradient std dev = 0.003411685 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 6.44237 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503966 -1.420109 0.325436 2 6 0 -2.094540 -0.730440 -0.662701 3 6 0 -2.094399 0.731260 -0.662335 4 6 0 -1.503579 1.420325 0.326076 5 1 0 -1.482346 -2.509004 0.333923 6 1 0 -2.591078 -1.222529 -1.495357 7 1 0 -2.590942 1.223861 -1.494686 8 1 0 -1.481739 2.509212 0.335090 9 6 0 -0.826472 -0.771553 1.495357 10 1 0 0.222101 -1.143148 1.532622 11 1 0 -1.307273 -1.137115 2.426683 12 6 0 -0.826033 0.771062 1.495572 13 1 0 0.222757 1.142077 1.532540 14 1 0 -1.306253 1.136634 2.427191 15 6 0 2.428045 -0.000208 0.397971 16 6 0 0.959752 0.672280 -1.225233 17 6 0 0.959621 -0.672268 -1.225287 18 1 0 2.191645 -0.000224 1.468986 19 1 0 0.472661 1.449751 -1.772059 20 1 0 0.472390 -1.449598 -1.772188 21 1 0 3.495192 -0.000306 0.138058 22 8 0 1.804533 -1.165976 -0.214728 23 8 0 1.804773 1.165738 -0.214641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341952 0.000000 3 C 2.439814 1.461700 0.000000 4 C 2.840434 2.439816 1.341952 0.000000 5 H 1.089143 2.128692 3.444772 3.929394 0.000000 6 H 2.129821 1.087207 2.181263 3.388945 2.496111 7 H 3.388944 2.181262 1.087207 2.129820 4.301985 8 H 3.929396 3.444772 2.128691 1.089144 5.018217 9 C 1.499446 2.503378 2.919199 2.574883 2.190397 10 H 2.124455 3.218166 3.701001 3.317395 2.491502 11 H 2.129322 3.213949 3.694919 3.315356 2.508461 12 C 2.574887 2.919205 2.503378 1.499444 3.541047 13 H 3.317148 3.700712 3.217990 2.124433 4.204100 14 H 3.315629 3.695238 3.214136 2.129343 4.207548 15 C 4.181158 4.702343 4.702318 4.180999 4.646431 16 C 3.585048 3.407751 3.106150 3.005683 4.302951 17 C 3.005540 3.106089 3.407909 3.585112 3.430444 18 H 4.120840 4.842384 4.842290 4.120544 4.591357 19 H 4.067263 3.546044 2.887475 2.882457 4.891723 20 H 2.882166 2.887435 3.546310 4.067385 3.062521 21 H 5.200243 5.693804 5.693799 5.200121 5.577438 22 O 3.361922 3.948814 4.359074 4.233795 3.592814 23 O 4.233915 4.359001 3.948764 3.361901 4.960827 6 7 8 9 10 6 H 0.000000 7 H 2.446390 0.000000 8 H 4.301984 2.496106 0.000000 9 C 3.501655 4.004421 3.541047 0.000000 10 H 4.133876 4.762408 4.204388 1.113093 0.000000 11 H 4.127693 4.753857 4.207244 1.110034 1.771544 12 C 4.004429 3.501653 2.190396 1.542615 2.182695 13 H 4.762058 4.133726 2.491636 2.182715 2.285225 14 H 4.754241 4.127851 2.508316 2.177081 2.886784 15 C 5.501850 5.501884 4.646241 3.520100 2.731287 16 C 4.033815 3.603370 3.430715 3.560458 3.383145 17 C 3.603219 4.034151 4.303119 3.256055 2.893393 18 H 5.758107 5.758027 4.590941 3.115233 2.278032 19 H 4.074818 3.084416 3.063040 4.159079 4.207947 20 H 3.084320 4.075339 4.891975 3.581011 3.328412 21 H 6.419077 6.419148 5.577306 4.594982 3.736846 22 O 4.578712 5.164282 4.960735 3.162617 2.357508 23 O 5.164064 4.578668 3.592810 3.687904 3.299808 11 12 13 14 15 11 H 0.000000 12 C 2.177086 0.000000 13 H 2.887075 1.113094 0.000000 14 H 2.273749 1.110031 1.771525 0.000000 15 C 4.400095 3.519745 2.730450 4.399446 0.000000 16 C 4.663669 3.256004 2.892954 4.323263 2.289741 17 C 4.323399 3.560173 3.382370 4.663358 2.289737 18 H 3.801597 3.114798 2.277150 3.800776 1.096794 19 H 5.243041 3.581149 3.328286 4.571244 3.261125 20 H 4.571145 4.158784 4.207176 5.242800 3.261120 21 H 5.440020 4.594653 3.736101 5.439360 1.098343 22 O 4.081816 3.687427 3.298799 4.686015 1.457114 23 O 4.686636 3.162552 2.357112 4.081496 1.457118 16 17 18 19 20 16 C 0.000000 17 C 1.344548 0.000000 18 H 3.037867 3.037867 0.000000 19 H 1.068053 2.244783 3.944833 0.000000 20 H 2.244783 1.068053 3.944836 2.899349 0.000000 21 H 2.956246 2.956241 1.862956 3.858355 3.858344 22 O 2.261407 1.406717 2.084161 3.322828 2.068992 23 O 1.406718 2.261405 2.084164 2.068994 3.322827 21 22 23 21 H 0.000000 22 O 2.083644 0.000000 23 O 2.083644 2.331714 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7614403 0.9220606 0.8847523 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6123715498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000452 0.000000 0.000234 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) = -0.548385758664E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=5.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.65D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.92D-06 Max=2.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.59D-07 Max=4.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.23D-08 Max=8.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.70D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.61D-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 -0.001914681 -0.000011495 0.000795758 2 6 -0.001104472 -0.000008061 0.000352362 3 6 -0.001103964 0.000008439 0.000351742 4 6 -0.001915466 0.000012090 0.000795634 5 1 -0.000229691 0.000009714 0.000106474 6 1 -0.000078466 0.000000718 0.000020858 7 1 -0.000078263 -0.000000722 0.000020703 8 1 -0.000229707 -0.000009652 0.000106426 9 6 -0.001329191 -0.000005196 0.000452153 10 1 -0.000112677 0.000012190 -0.000033475 11 1 -0.000045840 -0.000003069 0.000059493 12 6 -0.001332715 0.000005921 0.000453679 13 1 -0.000113045 -0.000011713 -0.000032849 14 1 -0.000046716 0.000002794 0.000059559 15 6 0.001020307 -0.000000396 -0.000011102 16 6 0.001833310 -0.000000818 -0.000781281 17 6 0.001833006 0.000000361 -0.000781292 18 1 -0.000014034 -0.000000023 -0.000038685 19 1 0.000157000 -0.000000409 -0.000069807 20 1 0.000156918 0.000000389 -0.000069782 21 1 0.000093663 -0.000000051 0.000102835 22 8 0.002277198 -0.000005211 -0.000929815 23 8 0.002277527 0.000004202 -0.000929588 ------------------------------------------------------------------- Cartesian Forces: Max 0.002277527 RMS 0.000728177 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 = 0.000000092 at pt 45 Maximum DWI gradient std dev = 0.003175575 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 6.70006 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.516246 -1.420164 0.330428 2 6 0 -2.102156 -0.730449 -0.660345 3 6 0 -2.102013 0.731272 -0.659984 4 6 0 -1.515864 1.420384 0.331068 5 1 0 -1.499472 -2.509107 0.341706 6 1 0 -2.597786 -1.222497 -1.493589 7 1 0 -2.597635 1.223828 -1.492931 8 1 0 -1.498866 2.509319 0.342871 9 6 0 -0.835235 -0.771551 1.498217 10 1 0 0.213904 -1.142353 1.530279 11 1 0 -1.311575 -1.137470 2.431586 12 6 0 -0.834817 0.771066 1.498442 13 1 0 0.214526 1.141315 1.530243 14 1 0 -1.310617 1.136965 2.432091 15 6 0 2.434931 -0.000211 0.397806 16 6 0 0.971640 0.672268 -1.230112 17 6 0 0.971507 -0.672258 -1.230167 18 1 0 2.190720 -0.000226 1.467120 19 1 0 0.484565 1.449682 -1.777054 20 1 0 0.484288 -1.449530 -1.777182 21 1 0 3.503877 -0.000310 0.145599 22 8 0 1.815840 -1.166030 -0.219295 23 8 0 1.816081 1.165787 -0.219206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341875 0.000000 3 C 2.439819 1.461721 0.000000 4 C 2.840548 2.439820 1.341875 0.000000 5 H 1.089131 2.128605 3.444778 3.929540 0.000000 6 H 2.129751 1.087223 2.181261 3.388915 2.495990 7 H 3.388914 2.181261 1.087223 2.129750 4.301937 8 H 3.929541 3.444779 2.128604 1.089131 5.018426 9 C 1.499402 2.503233 2.919081 2.574893 2.190395 10 H 2.123733 3.214442 3.697458 3.316297 2.493267 11 H 2.129946 3.217254 3.697945 3.316102 2.506849 12 C 2.574897 2.919086 2.503232 1.499400 3.541093 13 H 3.316068 3.697188 3.214278 2.123712 4.204283 14 H 3.316351 3.698234 3.217425 2.129966 4.207044 15 C 4.199120 4.715728 4.715702 4.198968 4.666609 16 C 3.605985 3.426437 3.126638 3.030616 4.324136 17 C 3.030468 3.126578 3.426591 3.606053 3.456955 18 H 4.129152 4.846455 4.846361 4.128864 4.602017 19 H 4.084206 3.562462 2.907635 2.906330 4.908926 20 H 2.906032 2.907593 3.562721 4.084328 3.089935 21 H 5.220324 5.710539 5.710532 5.220208 5.600538 22 O 3.386676 3.966730 4.375332 4.253550 3.620756 23 O 4.253663 4.375260 3.966680 3.386662 4.981201 6 7 8 9 10 6 H 0.000000 7 H 2.446325 0.000000 8 H 4.301936 2.495987 0.000000 9 C 3.501549 4.004318 3.541093 0.000000 10 H 4.129867 4.758505 4.204548 1.113200 0.000000 11 H 4.131412 4.757259 4.206766 1.109943 1.771854 12 C 4.004323 3.501547 2.190394 1.542618 2.182202 13 H 4.758179 4.129726 2.493390 2.182220 2.283668 14 H 4.757608 4.131557 2.506717 2.177279 2.886645 15 C 5.513583 5.513609 4.666424 3.535513 2.742251 16 C 4.049734 3.621190 3.457228 3.576757 3.389214 17 C 3.621050 4.050057 4.324305 3.273874 2.900864 18 H 5.761036 5.760951 4.601608 3.122869 2.283909 19 H 4.089227 3.103497 3.090454 4.171708 4.210742 20 H 3.103409 4.089731 4.909176 3.595697 3.332681 21 H 6.435135 6.435196 5.600409 4.610019 3.747735 22 O 4.594246 5.178062 4.981113 3.183340 2.372291 23 O 5.177854 4.594196 3.620757 3.705712 3.309861 11 12 13 14 15 11 H 0.000000 12 C 2.177285 0.000000 13 H 2.886913 1.113201 0.000000 14 H 2.274436 1.109941 1.771838 0.000000 15 C 4.412021 3.535183 2.741477 4.411419 0.000000 16 C 4.679343 3.273844 2.900480 4.340089 2.289883 17 C 4.340198 3.576492 3.388499 4.679050 2.289880 18 H 3.806519 3.122459 2.283078 3.805750 1.096846 19 H 5.256627 3.595853 3.332600 4.586651 3.261308 20 H 4.586527 4.171426 4.210025 5.256389 3.261304 21 H 5.450454 4.609715 3.747049 5.449843 1.098296 22 O 4.099842 3.705259 3.308917 4.701953 1.457128 23 O 4.702545 3.183297 2.371951 4.099567 1.457131 16 17 18 19 20 16 C 0.000000 17 C 1.344525 0.000000 18 H 3.035369 3.035369 0.000000 19 H 1.068064 2.244733 3.941809 0.000000 20 H 2.244732 1.068064 3.941812 2.899212 0.000000 21 H 2.959251 2.959247 1.863008 3.862035 3.862026 22 O 2.261363 1.406617 2.084137 3.322778 2.068916 23 O 1.406618 2.261361 2.084139 2.068918 3.322777 21 22 23 21 H 0.000000 22 O 2.083632 0.000000 23 O 2.083631 2.331817 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7594931 0.9134552 0.8772904 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0651191385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000466 0.000000 0.000231 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) = -0.552612920281E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.61D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.89D-06 Max=2.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.50D-07 Max=4.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.04D-08 Max=8.49D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.67D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.73D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001642745 -0.000007757 0.000644293 2 6 -0.001083515 -0.000004710 0.000339309 3 6 -0.001083127 0.000005011 0.000338815 4 6 -0.001643407 0.000008274 0.000644163 5 1 -0.000187764 0.000006973 0.000082570 6 1 -0.000082310 0.000000548 0.000023067 7 1 -0.000082151 -0.000000551 0.000022944 8 1 -0.000187783 -0.000006919 0.000082524 9 6 -0.001194294 -0.000003880 0.000377944 10 1 -0.000101429 0.000009611 -0.000021682 11 1 -0.000050696 -0.000002384 0.000047854 12 6 -0.001197152 0.000004560 0.000379192 13 1 -0.000101725 -0.000009215 -0.000021168 14 1 -0.000051406 0.000002173 0.000047911 15 6 0.000970509 -0.000000361 -0.000033890 16 6 0.001599969 -0.000000339 -0.000628110 17 6 0.001599752 -0.000000052 -0.000628164 18 1 -0.000002932 -0.000000026 -0.000037158 19 1 0.000136069 -0.000000282 -0.000055469 20 1 0.000136013 0.000000266 -0.000055462 21 1 0.000085984 -0.000000040 0.000085717 22 8 0.002081978 -0.000004686 -0.000817748 23 8 0.002082163 0.000003787 -0.000817451 ------------------------------------------------------------------- Cartesian Forces: Max 0.002082163 RMS 0.000648307 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.002978721 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 6.95776 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.528159 -1.420203 0.334959 2 6 0 -2.110537 -0.730456 -0.657783 3 6 0 -2.110390 0.731280 -0.657426 4 6 0 -1.527781 1.420427 0.335598 5 1 0 -1.515296 -2.509162 0.348478 6 1 0 -2.605615 -1.222468 -1.491396 7 1 0 -2.605452 1.223799 -1.490749 8 1 0 -1.514691 2.509377 0.349639 9 6 0 -0.844077 -0.771551 1.500882 10 1 0 0.205535 -1.141621 1.528508 11 1 0 -1.316621 -1.137768 2.435979 12 6 0 -0.843679 0.771072 1.501116 13 1 0 0.206126 1.140614 1.528513 14 1 0 -1.315719 1.137243 2.436482 15 6 0 2.442331 -0.000214 0.397451 16 6 0 0.983342 0.672257 -1.234505 17 6 0 0.983208 -0.672250 -1.234560 18 1 0 2.190715 -0.000229 1.465096 19 1 0 0.496186 1.449621 -1.781468 20 1 0 0.495905 -1.449471 -1.781595 21 1 0 3.512926 -0.000314 0.152563 22 8 0 1.827471 -1.166084 -0.223797 23 8 0 1.827714 1.165836 -0.223707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341810 0.000000 3 C 2.439816 1.461736 0.000000 4 C 2.840630 2.439817 1.341810 0.000000 5 H 1.089119 2.128537 3.444771 3.929630 0.000000 6 H 2.129691 1.087239 2.181258 3.388883 2.495900 7 H 3.388881 2.181258 1.087239 2.129690 4.301883 8 H 3.929630 3.444771 2.128536 1.089120 5.018539 9 C 1.499364 2.503087 2.918963 2.574899 2.190403 10 H 2.123172 3.211404 3.694533 3.315344 2.494775 11 H 2.130446 3.219871 3.700346 3.316707 2.505565 12 C 2.574901 2.918965 2.503086 1.499363 3.541127 13 H 3.315131 3.694282 3.211250 2.123152 4.204360 14 H 3.316935 3.700610 3.220027 2.130464 4.206645 15 C 4.217234 4.730261 4.730234 4.217088 4.686153 16 C 3.626189 3.445620 3.147647 3.054623 4.344014 17 C 3.054470 3.147589 3.445770 3.626260 3.481778 18 H 4.138062 4.851867 4.851774 4.137782 4.612602 19 H 4.100381 3.579163 2.928092 2.929038 4.924905 20 H 2.928736 2.928049 3.579414 4.100503 3.115299 21 H 5.240409 5.728272 5.728263 5.240299 5.622786 22 O 3.411310 3.985727 4.392582 4.273252 3.647664 23 O 4.273357 4.392512 3.985676 3.411302 5.000872 6 7 8 9 10 6 H 0.000000 7 H 2.446267 0.000000 8 H 4.301882 2.495897 0.000000 9 C 3.501439 4.004213 3.541126 0.000000 10 H 4.126612 4.755289 4.204604 1.113284 0.000000 11 H 4.134363 4.759966 4.206390 1.109873 1.772139 12 C 4.004216 3.501437 2.190402 1.542623 2.181741 13 H 4.754986 4.126479 2.494888 2.181757 2.282235 14 H 4.760283 4.134495 2.505445 2.177450 2.886495 15 C 5.526609 5.526628 4.685974 3.551478 2.754152 16 C 4.066521 3.639959 3.482053 3.592546 3.395494 17 C 3.639829 4.066831 4.344185 3.291121 2.908544 18 H 5.765370 5.765282 4.612201 3.131482 2.290793 19 H 4.104311 3.123407 3.115819 4.183746 4.213662 20 H 3.123327 4.104799 4.925153 3.609679 3.337045 21 H 6.452349 6.452401 5.622662 4.625608 3.759607 22 O 4.611099 5.193025 5.000789 3.204270 2.387854 23 O 5.192825 4.611042 3.647670 3.723727 3.320553 11 12 13 14 15 11 H 0.000000 12 C 2.177455 0.000000 13 H 2.886741 1.113285 0.000000 14 H 2.275011 1.109871 1.772126 0.000000 15 C 4.424855 3.551172 2.753435 4.424296 0.000000 16 C 4.694515 3.291108 2.908211 4.356380 2.290010 17 C 4.356464 3.592301 3.394836 4.694240 2.290007 18 H 3.812875 3.131094 2.290008 3.812154 1.096894 19 H 5.269507 3.609851 3.337004 4.601270 3.261470 20 H 4.601124 4.183478 4.212995 5.269274 3.261466 21 H 5.461897 4.625327 3.758974 5.461332 1.098247 22 O 4.118316 3.723297 3.319670 4.718268 1.457139 23 O 4.718830 3.204246 2.387563 4.118081 1.457142 16 17 18 19 20 16 C 0.000000 17 C 1.344508 0.000000 18 H 3.032792 3.032792 0.000000 19 H 1.068074 2.244691 3.938739 0.000000 20 H 2.244690 1.068075 3.938742 2.899092 0.000000 21 H 2.962280 2.962277 1.863058 3.865683 3.865675 22 O 2.261323 1.406518 2.084112 3.322735 2.068843 23 O 1.406519 2.261322 2.084114 2.068844 3.322734 21 22 23 21 H 0.000000 22 O 2.083609 0.000000 23 O 2.083609 2.331920 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7579320 0.9048569 0.8697239 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5186292440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000475 0.000000 0.000224 Rot= 1.000000 0.000000 0.000039 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) = -0.556356852163E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-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=4.07D-04 Max=5.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.57D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.13D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.86D-06 Max=2.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.41D-07 Max=4.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.86D-08 Max=8.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.64D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.70D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001411739 -0.000005702 0.000517522 2 6 -0.001052331 -0.000002238 0.000321309 3 6 -0.001052043 0.000002481 0.000320914 4 6 -0.001412295 0.000006153 0.000517394 5 1 -0.000153636 0.000004665 0.000063384 6 1 -0.000084461 0.000000413 0.000024365 7 1 -0.000084339 -0.000000416 0.000024266 8 1 -0.000153657 -0.000004619 0.000063343 9 6 -0.001061819 -0.000002862 0.000306690 10 1 -0.000090356 0.000007463 -0.000014185 11 1 -0.000051603 -0.000001792 0.000037971 12 6 -0.001064119 0.000003494 0.000307696 13 1 -0.000090594 -0.000007135 -0.000013767 14 1 -0.000052174 0.000001632 0.000038018 15 6 0.000924183 -0.000000329 -0.000054266 16 6 0.001393403 0.000000029 -0.000496402 17 6 0.001393263 -0.000000364 -0.000496491 18 1 0.000007939 -0.000000028 -0.000034602 19 1 0.000117423 -0.000000181 -0.000042997 20 1 0.000117385 0.000000167 -0.000043001 21 1 0.000079584 -0.000000033 0.000069012 22 8 0.001890951 -0.000003780 -0.000708259 23 8 0.001891033 0.000002982 -0.000707913 ------------------------------------------------------------------- Cartesian Forces: Max 0.001891033 RMS 0.000576331 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 = 0.000000078 at pt 45 Maximum DWI gradient std dev = 0.002807181 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 7.21545 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539745 -1.420231 0.339039 2 6 0 -2.119672 -0.730460 -0.655044 3 6 0 -2.119523 0.731286 -0.654690 4 6 0 -1.539372 1.420459 0.339677 5 1 0 -1.529962 -2.509190 0.354312 6 1 0 -2.614580 -1.222442 -1.488797 7 1 0 -2.614406 1.223773 -1.488159 8 1 0 -1.529359 2.509408 0.355470 9 6 0 -0.852908 -0.771551 1.503283 10 1 0 0.197100 -1.140952 1.527093 11 1 0 -1.322184 -1.138012 2.439867 12 6 0 -0.852529 0.771078 1.503525 13 1 0 0.197662 1.139974 1.527135 14 1 0 -1.321333 1.137470 2.440369 15 6 0 2.450292 -0.000216 0.396882 16 6 0 0.994840 0.672249 -1.238383 17 6 0 0.994705 -0.672245 -1.238440 18 1 0 2.191849 -0.000232 1.462938 19 1 0 0.507483 1.449568 -1.785252 20 1 0 0.507198 -1.449420 -1.785381 21 1 0 3.522361 -0.000317 0.158752 22 8 0 1.839367 -1.166135 -0.228170 23 8 0 1.839610 1.165882 -0.228077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341753 0.000000 3 C 2.439809 1.461746 0.000000 4 C 2.840691 2.439810 1.341753 0.000000 5 H 1.089109 2.128482 3.444757 3.929687 0.000000 6 H 2.129642 1.087255 2.181254 3.388852 2.495829 7 H 3.388851 2.181254 1.087255 2.129641 4.301829 8 H 3.929688 3.444758 2.128482 1.089110 5.018598 9 C 1.499332 2.502950 2.918850 2.574902 2.190417 10 H 2.122757 3.208996 3.692180 3.314531 2.496043 11 H 2.130835 3.221888 3.702203 3.317189 2.504564 12 C 2.574904 2.918851 2.502949 1.499331 3.541153 13 H 3.314334 3.691946 3.208853 2.122738 4.204355 14 H 3.317398 3.702444 3.222031 2.130852 4.206339 15 C 4.235586 4.745985 4.745958 4.235447 4.705230 16 C 3.645663 3.465265 3.169139 3.077714 4.362667 17 C 3.077558 3.169082 3.465412 3.645739 3.505020 18 H 4.147812 4.858837 4.858745 4.147540 4.623397 19 H 4.115763 3.596086 2.948773 2.950557 4.939705 20 H 2.950252 2.948730 3.596332 4.115887 3.138697 21 H 5.260568 5.746991 5.746980 5.260463 5.644347 22 O 3.435795 4.005749 4.410775 4.292878 3.673617 23 O 4.292976 4.410706 4.005697 3.435793 5.019895 6 7 8 9 10 6 H 0.000000 7 H 2.446215 0.000000 8 H 4.301829 2.495827 0.000000 9 C 3.501333 4.004113 3.541152 0.000000 10 H 4.124048 4.752708 4.204580 1.113346 0.000000 11 H 4.136643 4.762064 4.206104 1.109821 1.772396 12 C 4.004115 3.501331 2.190417 1.542629 2.181314 13 H 4.752427 4.123924 2.496147 2.181328 2.280926 14 H 4.762354 4.136764 2.504455 2.177594 2.886333 15 C 5.540988 5.541002 4.705056 3.567942 2.766863 16 C 4.084173 3.659675 3.505296 3.607696 3.401756 17 C 3.659553 4.084474 4.362839 3.307655 2.916167 18 H 5.771334 5.771244 4.623005 3.141195 2.298779 19 H 4.120049 3.144112 3.139216 4.195057 4.216487 20 H 3.144039 4.120523 4.939952 3.622804 3.341226 21 H 6.470707 6.470751 5.644226 4.641717 3.772369 22 O 4.629254 5.209158 5.019818 3.225208 2.403877 23 O 5.208965 4.629192 3.673628 3.741778 3.331658 11 12 13 14 15 11 H 0.000000 12 C 2.177599 0.000000 13 H 2.886560 1.113347 0.000000 14 H 2.275483 1.109819 1.772385 0.000000 15 C 4.438461 3.567657 2.766198 4.437942 0.000000 16 C 4.709052 3.307658 2.915880 4.371991 2.290119 17 C 4.372053 3.607468 3.401150 4.708794 2.290117 18 H 3.820649 3.140828 2.298037 3.819973 1.096936 19 H 5.281561 3.622988 3.341220 4.614959 3.261609 20 H 4.614795 4.194802 4.215867 5.281334 3.261606 21 H 5.474253 4.641457 3.771785 5.473729 1.098197 22 O 4.136981 3.741372 3.330831 4.734736 1.457150 23 O 4.735271 3.225201 2.403629 4.136783 1.457152 16 17 18 19 20 16 C 0.000000 17 C 1.344494 0.000000 18 H 3.030214 3.030214 0.000000 19 H 1.068086 2.244656 3.935702 0.000000 20 H 2.244656 1.068086 3.935704 2.898988 0.000000 21 H 2.965248 2.965245 1.863105 3.869213 3.869206 22 O 2.261286 1.406424 2.084087 3.322699 2.068775 23 O 1.406424 2.261285 2.084089 2.068776 3.322698 21 22 23 21 H 0.000000 22 O 2.083580 0.000000 23 O 2.083580 2.332017 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7567790 0.8962917 0.8620743 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.9747639568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000478 0.000000 0.000212 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) = -0.559671952946E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-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=4.05D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.53D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.84D-06 Max=2.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.33D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.68D-08 Max=8.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.62D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-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 -0.001217252 -0.000004510 0.000412478 2 6 -0.001012277 -0.000000605 0.000299849 3 6 -0.001012072 0.000000800 0.000299533 4 6 -0.001217720 0.000004905 0.000412356 5 1 -0.000126324 0.000002918 0.000048261 6 1 -0.000085046 0.000000317 0.000024923 7 1 -0.000084954 -0.000000320 0.000024844 8 1 -0.000126345 -0.000002879 0.000048224 9 6 -0.000934052 -0.000002133 0.000239291 10 1 -0.000079709 0.000005736 -0.000010236 11 1 -0.000049401 -0.000001287 0.000029595 12 6 -0.000935894 0.000002716 0.000240090 13 1 -0.000079899 -0.000005466 -0.000009900 14 1 -0.000049858 0.000001167 0.000029633 15 6 0.000880725 -0.000000302 -0.000072061 16 6 0.001210566 0.000000323 -0.000383206 17 6 0.001210487 -0.000000608 -0.000383323 18 1 0.000018138 -0.000000028 -0.000031212 19 1 0.000100859 -0.000000108 -0.000032182 20 1 0.000100836 0.000000097 -0.000032195 21 1 0.000074379 -0.000000027 0.000053157 22 8 0.001707404 -0.000002817 -0.000604146 23 8 0.001707410 0.000002110 -0.000603774 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707410 RMS 0.000511691 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 = 0.000000072 at pt 45 Maximum DWI gradient std dev = 0.002624887 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 7.47315 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551060 -1.420254 0.342683 2 6 0 -2.129544 -0.730462 -0.652162 3 6 0 -2.129393 0.731290 -0.651810 4 6 0 -1.550691 1.420486 0.343320 5 1 0 -1.543647 -2.509203 0.359299 6 1 0 -2.624679 -1.222420 -1.485814 7 1 0 -2.624496 1.223750 -1.485185 8 1 0 -1.543046 2.509425 0.360453 9 6 0 -0.861634 -0.771552 1.505348 10 1 0 0.188705 -1.140345 1.525791 11 1 0 -1.328015 -1.138208 2.443257 12 6 0 -0.861271 0.771084 1.505597 13 1 0 0.189242 1.139394 1.525868 14 1 0 -1.327211 1.137652 2.443757 15 6 0 2.458863 -0.000219 0.396078 16 6 0 1.006105 0.672243 -1.241714 17 6 0 1.005970 -0.672241 -1.241772 18 1 0 2.194331 -0.000235 1.460675 19 1 0 0.518408 1.449524 -1.788356 20 1 0 0.518120 -1.449376 -1.788486 21 1 0 3.532204 -0.000320 0.163978 22 8 0 1.851470 -1.166181 -0.232349 23 8 0 1.851712 1.165923 -0.232254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341704 0.000000 3 C 2.439801 1.461752 0.000000 4 C 2.840740 2.439801 1.341704 0.000000 5 H 1.089101 2.128438 3.444741 3.929728 0.000000 6 H 2.129600 1.087271 2.181250 3.388824 2.495774 7 H 3.388823 2.181250 1.087271 2.129599 4.301779 8 H 3.929728 3.444741 2.128437 1.089101 5.018629 9 C 1.499304 2.502824 2.918746 2.574905 2.190434 10 H 2.122469 3.207141 3.690331 3.313848 2.497102 11 H 2.131129 3.223402 3.703602 3.317564 2.503798 12 C 2.574906 2.918746 2.502823 1.499303 3.541175 13 H 3.313665 3.690114 3.207008 2.122451 4.204289 14 H 3.317756 3.703823 3.223533 2.131144 4.206110 15 C 4.254272 4.762934 4.762906 4.254140 4.724028 16 C 3.664417 3.485319 3.191054 3.099904 4.380192 17 C 3.099745 3.190999 3.485464 3.664497 3.526812 18 H 4.158643 4.867566 4.867475 4.158379 4.634698 19 H 4.130332 3.613159 2.969587 2.970868 4.953384 20 H 2.970561 2.969545 3.613401 4.130458 3.160237 21 H 5.280882 5.766678 5.766667 5.280783 5.665413 22 O 3.460119 4.026731 4.429855 4.312417 3.698726 23 O 4.312508 4.429785 4.026678 3.460120 5.038348 6 7 8 9 10 6 H 0.000000 7 H 2.446170 0.000000 8 H 4.301779 2.495772 0.000000 9 C 3.501237 4.004023 3.541174 0.000000 10 H 4.122090 4.750686 4.204497 1.113390 0.000000 11 H 4.138361 4.763651 4.205893 1.109784 1.772621 12 C 4.004024 3.501235 2.190434 1.542636 2.180922 13 H 4.750425 4.121975 2.497198 2.180934 2.279739 14 H 4.763916 4.138472 2.503698 2.177712 2.886162 15 C 5.556770 5.556779 4.723861 3.584848 2.780244 16 C 4.102673 3.680313 3.527088 3.622063 3.407742 17 C 3.680199 4.102964 4.380366 3.323323 2.923431 18 H 5.779134 5.779042 4.634314 3.152118 2.307949 19 H 4.136400 3.165553 3.160754 4.205494 4.218968 20 H 3.165487 4.136863 4.953630 3.634902 3.344914 21 H 6.490189 6.490227 5.665296 4.658313 3.785918 22 O 4.648682 5.226436 5.038277 3.245960 2.420023 23 O 5.226249 4.648615 3.698741 3.759696 3.342931 11 12 13 14 15 11 H 0.000000 12 C 2.177717 0.000000 13 H 2.886371 1.113391 0.000000 14 H 2.275860 1.109782 1.772612 0.000000 15 C 4.452685 3.584583 2.779627 4.452201 0.000000 16 C 4.722802 3.323339 2.923184 4.386761 2.290212 17 C 4.386803 3.621852 3.407183 4.722560 2.290211 18 H 3.829800 3.151770 2.307247 3.829164 1.096971 19 H 5.292653 3.635096 3.344938 4.627565 3.261728 20 H 4.627384 4.205253 4.218392 5.292433 3.261726 21 H 5.487406 4.658072 3.785378 5.486919 1.098149 22 O 4.155571 3.759311 3.342156 4.751127 1.457160 23 O 4.751635 3.245967 2.419815 4.155404 1.457162 16 17 18 19 20 16 C 0.000000 17 C 1.344484 0.000000 18 H 3.027708 3.027708 0.000000 19 H 1.068097 2.244629 3.932775 0.000000 20 H 2.244628 1.068097 3.932778 2.898899 0.000000 21 H 2.968078 2.968075 1.863150 3.872547 3.872542 22 O 2.261252 1.406336 2.084062 3.322668 2.068715 23 O 1.406336 2.261251 2.084064 2.068716 3.322667 21 22 23 21 H 0.000000 22 O 2.083549 0.000000 23 O 2.083549 2.332104 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7560587 0.8877850 0.8543638 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4354957442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000475 0.000000 0.000195 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) = -0.562607256551E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-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=4.04D-04 Max=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.82D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.26D-07 Max=4.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.51D-08 Max=7.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.59D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-09 Max=2.64D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001054406 -0.000003666 0.000326071 2 6 -0.000965314 0.000000302 0.000276358 3 6 -0.000965174 -0.000000145 0.000276104 4 6 -0.001054805 0.000004014 0.000325956 5 1 -0.000104750 0.000001720 0.000036518 6 1 -0.000084281 0.000000262 0.000024931 7 1 -0.000084214 -0.000000264 0.000024867 8 1 -0.000104772 -0.000001686 0.000036485 9 6 -0.000812919 -0.000001662 0.000176521 10 1 -0.000069664 0.000004397 -0.000009042 11 1 -0.000044940 -0.000000866 0.000022505 12 6 -0.000814388 0.000002196 0.000177147 13 1 -0.000069815 -0.000004173 -0.000008775 14 1 -0.000045303 0.000000780 0.000022536 15 6 0.000839463 -0.000000276 -0.000087083 16 6 0.001048755 0.000000550 -0.000285958 17 6 0.001048716 -0.000000791 -0.000286089 18 1 0.000027311 -0.000000029 -0.000027255 19 1 0.000086172 -0.000000066 -0.000022818 20 1 0.000086159 0.000000057 -0.000022836 21 1 0.000070173 -0.000000023 0.000038533 22 8 0.001534020 -0.000001993 -0.000507531 23 8 0.001533976 0.000001363 -0.000507146 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534020 RMS 0.000453890 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.002396010 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 7.73084 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.562159 -1.420273 0.345907 2 6 0 -2.140125 -0.730463 -0.649168 3 6 0 -2.139974 0.731293 -0.648819 4 6 0 -1.561794 1.420508 0.346544 5 1 0 -1.556536 -2.509210 0.363536 6 1 0 -2.635899 -1.222400 -1.482474 7 1 0 -2.635708 1.223730 -1.481853 8 1 0 -1.555938 2.509436 0.364686 9 6 0 -0.870162 -0.771552 1.507004 10 1 0 0.180457 -1.139796 1.524350 11 1 0 -1.333857 -1.138363 2.446154 12 6 0 -0.869814 0.771091 1.507259 13 1 0 0.180972 1.138870 1.524457 14 1 0 -1.333095 1.137794 2.446653 15 6 0 2.468085 -0.000222 0.395020 16 6 0 1.017105 0.672238 -1.244457 17 6 0 1.016969 -0.672239 -1.244516 18 1 0 2.198344 -0.000239 1.458339 19 1 0 0.528904 1.449486 -1.790720 20 1 0 0.528615 -1.449339 -1.790852 21 1 0 3.542482 -0.000323 0.168077 22 8 0 1.863725 -1.166221 -0.236280 23 8 0 1.863967 1.165958 -0.236181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341662 0.000000 3 C 2.439792 1.461756 0.000000 4 C 2.840782 2.439793 1.341662 0.000000 5 H 1.089095 2.128400 3.444724 3.929759 0.000000 6 H 2.129566 1.087287 2.181247 3.388801 2.495728 7 H 3.388800 2.181247 1.087287 2.129565 4.301734 8 H 3.929759 3.444724 2.128400 1.089095 5.018647 9 C 1.499281 2.502713 2.918653 2.574908 2.190453 10 H 2.122288 3.205751 3.688907 3.313280 2.497985 11 H 2.131345 3.224511 3.704632 3.317852 2.503219 12 C 2.574909 2.918653 2.502712 1.499280 3.541196 13 H 3.313110 3.688705 3.205626 2.122271 4.204183 14 H 3.318029 3.704834 3.224631 2.131359 4.205942 15 C 4.273386 4.781128 4.781101 4.273260 4.742741 16 C 3.682454 3.505716 3.213319 3.121203 4.396690 17 C 3.121042 3.213266 3.505859 3.682537 3.547284 18 H 4.170777 4.878230 4.878141 4.170522 4.646790 19 H 4.144060 3.630294 2.990426 2.989942 4.966000 20 H 2.989636 2.990385 3.630532 4.144188 3.180027 21 H 5.301437 5.787315 5.787304 5.301343 5.686185 22 O 3.484275 4.048603 4.449759 4.331863 3.723115 23 O 4.331946 4.449689 4.048549 3.484280 5.056319 6 7 8 9 10 6 H 0.000000 7 H 2.446130 0.000000 8 H 4.301735 2.495727 0.000000 9 C 3.501153 4.003944 3.541195 0.000000 10 H 4.120641 4.749137 4.204376 1.113421 0.000000 11 H 4.139625 4.764823 4.205742 1.109760 1.772815 12 C 4.003944 3.501151 2.190453 1.542643 2.180562 13 H 4.748894 4.120532 2.498074 2.180573 2.278665 14 H 4.765067 4.139728 2.503128 2.177809 2.885983 15 C 5.573990 5.573995 4.742580 3.602132 2.794147 16 C 4.121983 3.701830 3.547561 3.635497 3.413171 17 C 3.701722 4.122266 4.396867 3.337962 2.930014 18 H 5.788952 5.788859 4.646416 3.164336 2.318364 19 H 4.153308 3.187653 3.180540 4.214899 4.220839 20 H 3.187593 4.153760 4.966247 3.645796 3.347775 21 H 6.510774 6.510807 5.686073 4.675355 3.800143 22 O 4.669344 5.244828 5.056255 3.266335 2.435961 23 O 5.244645 4.669274 3.723134 3.777314 3.354128 11 12 13 14 15 11 H 0.000000 12 C 2.177813 0.000000 13 H 2.886177 1.113422 0.000000 14 H 2.276157 1.109758 1.772807 0.000000 15 C 4.467357 3.601884 2.793572 4.466906 0.000000 16 C 4.735600 3.337990 2.929803 4.400509 2.290291 17 C 4.400534 3.635302 3.412656 4.735373 2.290289 18 H 3.840254 3.164007 2.317700 3.839655 1.096999 19 H 5.302635 3.645997 3.347826 4.638914 3.261830 20 H 4.638721 4.214671 4.220303 5.302422 3.261828 21 H 5.501222 4.675130 3.799642 5.500770 1.098103 22 O 4.173819 3.776949 3.353401 4.767209 1.457170 23 O 4.767693 3.266353 2.435786 4.173680 1.457171 16 17 18 19 20 16 C 0.000000 17 C 1.344477 0.000000 18 H 3.025335 3.025335 0.000000 19 H 1.068109 2.244607 3.930027 0.000000 20 H 2.244607 1.068109 3.930029 2.898825 0.000000 21 H 2.970710 2.970708 1.863191 3.875626 3.875621 22 O 2.261220 1.406255 2.084038 3.322642 2.068664 23 O 1.406256 2.261219 2.084039 2.068664 3.322641 21 22 23 21 H 0.000000 22 O 2.083518 0.000000 23 O 2.083517 2.332178 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7557982 0.8793627 0.8466151 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9029292526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000467 0.000000 0.000174 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) = -0.565207196742E-01 A.U. after 9 cycles NFock= 8 Conv=0.89D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.46D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.08D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.80D-06 Max=2.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.20D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.34D-08 Max=7.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.57D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.62D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000918211 -0.000002874 0.000255279 2 6 -0.000913702 0.000000626 0.000252136 3 6 -0.000913624 -0.000000498 0.000251933 4 6 -0.000918549 0.000003183 0.000255170 5 1 -0.000087824 0.000000976 0.000027491 6 1 -0.000082433 0.000000246 0.000024568 7 1 -0.000082386 -0.000000249 0.000024518 8 1 -0.000087847 -0.000000946 0.000027465 9 6 -0.000699918 -0.000001405 0.000118975 10 1 -0.000060346 0.000003396 -0.000009827 11 1 -0.000039013 -0.000000527 0.000016500 12 6 -0.000701090 0.000001894 0.000119459 13 1 -0.000060465 -0.000003212 -0.000009616 14 1 -0.000039300 0.000000464 0.000016524 15 6 0.000799707 -0.000000255 -0.000099164 16 6 0.000905616 0.000000729 -0.000202453 17 6 0.000905605 -0.000000933 -0.000202590 18 1 0.000035203 -0.000000027 -0.000023045 19 1 0.000073165 -0.000000060 -0.000014705 20 1 0.000073161 0.000000052 -0.000014727 21 1 0.000066687 -0.000000020 0.000025441 22 8 0.001372819 -0.000001371 -0.000419856 23 8 0.001372748 0.000000810 -0.000419476 ------------------------------------------------------------------- Cartesian Forces: Max 0.001372819 RMS 0.000402482 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 = 0.000000058 at pt 45 Maximum DWI gradient std dev = 0.002110772 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 7.98853 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.573092 -1.420290 0.348728 2 6 0 -2.151386 -0.730463 -0.646097 3 6 0 -2.151233 0.731294 -0.645750 4 6 0 -1.572731 1.420529 0.349363 5 1 0 -1.568807 -2.509215 0.367112 6 1 0 -2.648219 -1.222383 -1.478803 7 1 0 -2.648022 1.223712 -1.478188 8 1 0 -1.568212 2.509445 0.368259 9 6 0 -0.878398 -0.771552 1.508178 10 1 0 0.172463 -1.139297 1.522521 11 1 0 -1.339459 -1.138483 2.448560 12 6 0 -0.878063 0.771097 1.508439 13 1 0 0.172957 1.138395 1.522655 14 1 0 -1.338734 1.137905 2.449058 15 6 0 2.477990 -0.000225 0.393697 16 6 0 1.027796 0.672234 -1.246568 17 6 0 1.027661 -0.672237 -1.246629 18 1 0 2.204037 -0.000244 1.455960 19 1 0 0.538906 1.449455 -1.792278 20 1 0 0.538617 -1.449309 -1.792414 21 1 0 3.553214 -0.000326 0.170912 22 8 0 1.876085 -1.166253 -0.239913 23 8 0 1.876326 1.165985 -0.239811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341626 0.000000 3 C 2.439784 1.461758 0.000000 4 C 2.840818 2.439785 1.341626 0.000000 5 H 1.089089 2.128368 3.444708 3.929786 0.000000 6 H 2.129538 1.087302 2.181244 3.388783 2.495690 7 H 3.388782 2.181244 1.087302 2.129538 4.301696 8 H 3.929786 3.444708 2.128367 1.089089 5.018660 9 C 1.499261 2.502616 2.918572 2.574912 2.190472 10 H 2.122194 3.204734 3.687828 3.312810 2.498732 11 H 2.131500 3.225307 3.705374 3.318069 2.502785 12 C 2.574912 2.918572 2.502615 1.499260 3.541215 13 H 3.312651 3.687639 3.204617 2.122178 4.204055 14 H 3.318233 3.705562 3.225419 2.131513 4.205819 15 C 4.293003 4.800577 4.800550 4.292884 4.761544 16 C 3.699763 3.526375 3.235846 3.141605 4.412247 17 C 3.141443 3.235794 3.526517 3.699851 3.566551 18 H 4.184399 4.890968 4.890881 4.184152 4.659922 19 H 4.156907 3.647389 3.011168 3.007736 4.977598 20 H 3.007432 3.011129 3.647624 4.157039 3.198154 21 H 5.322306 5.808878 5.808867 5.322217 5.706848 22 O 3.508256 4.071292 4.470423 4.351210 3.746906 23 O 4.351285 4.470352 4.071238 3.508264 5.073893 6 7 8 9 10 6 H 0.000000 7 H 2.446095 0.000000 8 H 4.301696 2.495689 0.000000 9 C 3.501081 4.003877 3.541214 0.000000 10 H 4.119599 4.747968 4.204234 1.113441 0.000000 11 H 4.140540 4.765674 4.205634 1.109745 1.772979 12 C 4.003877 3.501079 2.190472 1.542650 2.180232 13 H 4.747742 4.119497 2.498815 2.180242 2.277692 14 H 4.765899 4.140635 2.502700 2.177887 2.885799 15 C 5.592669 5.592671 4.761390 3.619717 2.808413 16 C 4.142052 3.724166 3.566828 3.647838 3.417762 17 C 3.724064 4.142328 4.412427 3.351400 2.935592 18 H 5.800935 5.800842 4.659559 3.177900 2.330057 19 H 4.170702 3.210315 3.198663 4.223107 4.221826 20 H 3.210260 4.171144 4.977847 3.655296 3.349473 21 H 6.532439 6.532467 5.706741 4.692788 3.814916 22 O 4.691197 5.264295 5.073836 3.286151 2.451373 23 O 5.264116 4.691123 3.746929 3.794472 3.365010 11 12 13 14 15 11 H 0.000000 12 C 2.177891 0.000000 13 H 2.885979 1.113442 0.000000 14 H 2.276388 1.109743 1.772972 0.000000 15 C 4.482299 3.619486 2.807878 4.481878 0.000000 16 C 4.747268 3.351438 2.935413 4.413045 2.290356 17 C 4.413055 3.647656 3.417286 4.747056 2.290355 18 H 3.851909 3.177587 2.329428 3.851344 1.097020 19 H 5.311344 3.655503 3.349546 4.648820 3.261917 20 H 4.648617 4.222892 4.221327 5.311140 3.261916 21 H 5.515553 4.692578 3.814451 5.515131 1.098062 22 O 4.191465 3.794127 3.364327 4.782758 1.457180 23 O 4.783219 3.286179 2.451227 4.191350 1.457181 16 17 18 19 20 16 C 0.000000 17 C 1.344472 0.000000 18 H 3.023148 3.023148 0.000000 19 H 1.068122 2.244591 3.927510 0.000000 20 H 2.244591 1.068122 3.927512 2.898764 0.000000 21 H 2.973100 2.973098 1.863231 3.878406 3.878402 22 O 2.261191 1.406183 2.084015 3.322621 2.068622 23 O 1.406184 2.261190 2.084016 2.068623 3.322620 21 22 23 21 H 0.000000 22 O 2.083489 0.000000 23 O 2.083489 2.332238 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7560272 0.8710522 0.8388525 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.3793404826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000455 0.000000 0.000149 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) = -0.567512271147E-01 A.U. after 9 cycles NFock= 8 Conv=0.88D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.64D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.14D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.18D-08 Max=7.53D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.54D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-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 -0.000803870 -0.000001988 0.000197283 2 6 -0.000859771 0.000000499 0.000228333 3 6 -0.000859717 -0.000000396 0.000228166 4 6 -0.000804178 0.000002266 0.000197186 5 1 -0.000074530 0.000000567 0.000020585 6 1 -0.000079794 0.000000275 0.000024013 7 1 -0.000079761 -0.000000278 0.000023970 8 1 -0.000074552 -0.000000542 0.000020561 9 6 -0.000596092 -0.000001326 0.000067038 10 1 -0.000051851 0.000002678 -0.000011882 11 1 -0.000032303 -0.000000247 0.000011377 12 6 -0.000597020 0.000001771 0.000067404 13 1 -0.000051944 -0.000002522 -0.000011718 14 1 -0.000032533 0.000000205 0.000011399 15 6 0.000760870 -0.000000236 -0.000108243 16 6 0.000779161 0.000000857 -0.000130847 17 6 0.000779162 -0.000001031 -0.000130984 18 1 0.000041657 -0.000000029 -0.000018919 19 1 0.000061683 -0.000000091 -0.000007678 20 1 0.000061680 0.000000086 -0.000007700 21 1 0.000063605 -0.000000016 0.000014094 22 8 0.001225096 -0.000000929 -0.000341907 23 8 0.001225002 0.000000426 -0.000341529 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225096 RMS 0.000357043 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 = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.001812431 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 8.24622 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.583897 -1.420304 0.351156 2 6 0 -2.163289 -0.730463 -0.642977 3 6 0 -2.163137 0.731295 -0.642632 4 6 0 -1.583540 1.420547 0.351790 5 1 0 -1.580607 -2.509219 0.370104 6 1 0 -2.661615 -1.222368 -1.474820 7 1 0 -2.661412 1.223697 -1.474211 8 1 0 -1.580015 2.509452 0.371247 9 6 0 -0.886250 -0.771552 1.508802 10 1 0 0.164822 -1.138844 1.520075 11 1 0 -1.344585 -1.138576 2.450469 12 6 0 -0.885927 0.771104 1.509067 13 1 0 0.165297 1.137964 1.520232 14 1 0 -1.343893 1.137990 2.450966 15 6 0 2.488592 -0.000228 0.392106 16 6 0 1.038128 0.672231 -1.247998 17 6 0 1.037992 -0.672236 -1.248062 18 1 0 2.211508 -0.000249 1.453572 19 1 0 0.548338 1.449429 -1.792962 20 1 0 0.548049 -1.449284 -1.793101 21 1 0 3.564411 -0.000328 0.172390 22 8 0 1.888502 -1.166279 -0.243209 23 8 0 1.888742 1.166006 -0.243102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341595 0.000000 3 C 2.439778 1.461758 0.000000 4 C 2.840851 2.439778 1.341595 0.000000 5 H 1.089084 2.128339 3.444693 3.929810 0.000000 6 H 2.129517 1.087318 2.181242 3.388768 2.495658 7 H 3.388768 2.181242 1.087318 2.129516 4.301662 8 H 3.929810 3.444693 2.128338 1.089085 5.018671 9 C 1.499244 2.502533 2.918503 2.574915 2.190490 10 H 2.122170 3.204008 3.687019 3.312422 2.499376 11 H 2.131609 3.225871 3.705904 3.318232 2.502456 12 C 2.574916 2.918502 2.502531 1.499243 3.541234 13 H 3.312273 3.686843 3.203899 2.122155 4.203917 14 H 3.318384 3.706077 3.225974 2.131621 4.205728 15 C 4.313172 4.821269 4.821243 4.313060 4.780575 16 C 3.716317 3.547206 3.258535 3.161082 4.426923 17 C 3.160918 3.258484 3.547347 3.716409 3.584693 18 H 4.199640 4.905872 4.905787 4.199401 4.674288 19 H 4.168817 3.664330 3.031678 3.024186 4.988201 20 H 3.023884 3.031640 3.664564 4.168952 3.214669 21 H 5.343534 5.831335 5.831323 5.343451 5.727550 22 O 3.532047 4.094724 4.491782 4.370443 3.770193 23 O 4.370511 4.491709 4.094670 3.532058 5.091137 6 7 8 9 10 6 H 0.000000 7 H 2.446065 0.000000 8 H 4.301663 2.495657 0.000000 9 C 3.501021 4.003821 3.541233 0.000000 10 H 4.118873 4.747099 4.204085 1.113455 0.000000 11 H 4.141193 4.766286 4.205556 1.109737 1.773116 12 C 4.003821 3.501020 2.190490 1.542657 2.179930 13 H 4.746887 4.118777 2.499453 2.179939 2.276808 14 H 4.766495 4.141282 2.502377 2.177949 2.885611 15 C 5.612812 5.612813 4.780428 3.637514 2.822883 16 C 4.162817 3.747250 3.584970 3.658919 3.421240 17 C 3.747153 4.163088 4.427106 3.363460 2.939852 18 H 5.815185 5.815093 4.673936 3.192814 2.343021 19 H 4.188498 3.233428 3.215173 4.229946 4.221665 20 H 3.233378 4.188932 4.988452 3.663208 3.349683 21 H 6.555156 6.555181 5.727448 4.710537 3.830102 22 O 4.714189 5.284796 5.091087 3.305238 2.465968 23 O 5.284620 4.714113 3.770219 3.811021 3.375356 11 12 13 14 15 11 H 0.000000 12 C 2.177954 0.000000 13 H 2.885779 1.113455 0.000000 14 H 2.276566 1.109735 1.773111 0.000000 15 C 4.497326 3.637297 2.822383 4.496931 0.000000 16 C 4.757626 3.363506 2.939701 4.424172 2.290412 17 C 4.424170 3.658751 3.420800 4.757426 2.290411 18 H 3.864633 3.192517 2.342424 3.864099 1.097035 19 H 5.318612 3.663419 3.349774 4.657087 3.261994 20 H 4.656876 4.229743 4.221200 5.318415 3.261993 21 H 5.530234 4.710342 3.829668 5.529840 1.098026 22 O 4.208268 3.810693 3.374714 4.797563 1.457191 23 O 4.798002 3.305274 2.465846 4.208173 1.457192 16 17 18 19 20 16 C 0.000000 17 C 1.344467 0.000000 18 H 3.021180 3.021180 0.000000 19 H 1.068136 2.244580 3.925261 0.000000 20 H 2.244580 1.068136 3.925262 2.898712 0.000000 21 H 2.975221 2.975220 1.863270 3.880862 3.880859 22 O 2.261163 1.406121 2.083993 3.322604 2.068592 23 O 1.406121 2.261162 2.083993 2.068593 3.322603 21 22 23 21 H 0.000000 22 O 2.083467 0.000000 23 O 2.083466 2.332285 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7567762 0.8628829 0.8311026 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8672029776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000438 0.000000 0.000121 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.569559514807E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.76D-06 Max=2.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.09D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.03D-08 Max=7.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-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 -0.000707277 -0.000000935 0.000149708 2 6 -0.000805444 0.000000052 0.000205812 3 6 -0.000805424 0.000000031 0.000205679 4 6 -0.000707553 0.000001185 0.000149615 5 1 -0.000063990 0.000000384 0.000015286 6 1 -0.000076602 0.000000342 0.000023401 7 1 -0.000076577 -0.000000345 0.000023364 8 1 -0.000064012 -0.000000362 0.000015264 9 6 -0.000502041 -0.000001399 0.000020899 10 1 -0.000044258 0.000002185 -0.000014625 11 1 -0.000025361 -0.000000011 0.000006957 12 6 -0.000502785 0.000001807 0.000021175 13 1 -0.000044326 -0.000002054 -0.000014499 14 1 -0.000025542 -0.000000015 0.000006978 15 6 0.000722464 -0.000000221 -0.000114351 16 6 0.000667728 0.000000955 -0.000069616 17 6 0.000667759 -0.000001102 -0.000069770 18 1 0.000046637 -0.000000028 -0.000015187 19 1 0.000051585 -0.000000164 -0.000001587 20 1 0.000051587 0.000000162 -0.000001613 21 1 0.000060613 -0.000000014 0.000004594 22 8 0.001091460 -0.000000576 -0.000273927 23 8 0.001091358 0.000000125 -0.000273557 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091460 RMS 0.000317164 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 = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.001614021 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 8.50389 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.594591 -1.420317 0.353197 2 6 0 -2.175796 -0.730462 -0.639833 3 6 0 -2.175643 0.731296 -0.639490 4 6 0 -1.594238 1.420564 0.353830 5 1 0 -1.592048 -2.509222 0.372572 6 1 0 -2.676055 -1.222355 -1.470542 7 1 0 -2.675849 1.223682 -1.469939 8 1 0 -1.591461 2.509459 0.373711 9 6 0 -0.893630 -0.771552 1.508812 10 1 0 0.157628 -1.138429 1.516814 11 1 0 -1.349027 -1.138648 2.451872 12 6 0 -0.893317 0.771111 1.509082 13 1 0 0.158088 1.137570 1.516991 14 1 0 -1.348365 1.138056 2.452367 15 6 0 2.499882 -0.000232 0.390251 16 6 0 1.048041 0.672228 -1.248703 17 6 0 1.047906 -0.672236 -1.248769 18 1 0 2.220797 -0.000254 1.451203 19 1 0 0.557118 1.449407 -1.792703 20 1 0 0.556829 -1.449262 -1.792847 21 1 0 3.576061 -0.000331 0.172461 22 8 0 1.900931 -1.166299 -0.246136 23 8 0 1.901170 1.166020 -0.246025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341569 0.000000 3 C 2.439772 1.461758 0.000000 4 C 2.840881 2.439772 1.341569 0.000000 5 H 1.089081 2.128312 3.444679 3.929831 0.000000 6 H 2.129502 1.087334 2.181240 3.388758 2.495630 7 H 3.388757 2.181240 1.087334 2.129501 4.301633 8 H 3.929831 3.444679 2.128312 1.089081 5.018682 9 C 1.499229 2.502461 2.918444 2.574919 2.190508 10 H 2.122201 3.203503 3.686417 3.312101 2.499946 11 H 2.131684 3.226267 3.706279 3.318354 2.502203 12 C 2.574919 2.918442 2.502460 1.499229 3.541251 13 H 3.311961 3.686251 3.203400 2.122186 4.203780 14 H 3.318496 3.706441 3.226364 2.131695 4.205659 15 C 4.333905 4.843168 4.843143 4.333798 4.799921 16 C 3.732069 3.568108 3.281276 3.179585 4.440747 17 C 3.179420 3.281227 3.568248 3.732165 3.601753 18 H 4.216561 4.922973 4.922890 4.216331 4.690005 19 H 4.179719 3.681000 3.051814 3.039205 4.997807 20 H 3.038907 3.051779 3.681232 4.179858 3.229586 21 H 5.365135 5.854638 5.854626 5.365057 5.748385 22 O 3.555615 4.118817 4.513762 4.389536 3.793039 23 O 4.389596 4.513688 4.118763 3.555629 5.108095 6 7 8 9 10 6 H 0.000000 7 H 2.446037 0.000000 8 H 4.301634 2.495629 0.000000 9 C 3.500973 4.003776 3.541251 0.000000 10 H 4.118386 4.746457 4.203937 1.113466 0.000000 11 H 4.141659 4.766724 4.205498 1.109733 1.773230 12 C 4.003775 3.500972 2.190508 1.542663 2.179653 13 H 4.746258 4.118296 2.500018 2.179661 2.275999 14 H 4.766919 4.141742 2.502130 2.178000 2.885422 15 C 5.634400 5.634400 4.799782 3.655412 2.837392 16 C 4.184203 3.770995 3.602030 3.668580 3.423361 17 C 3.770902 4.184468 4.440933 3.373970 2.942512 18 H 5.831748 5.831657 4.689665 3.209030 2.357204 19 H 4.206603 3.256870 3.230086 4.235248 4.220117 20 H 3.256825 4.207031 4.998060 3.669342 3.348109 21 H 6.578888 6.578911 5.748290 4.728505 3.845548 22 O 4.738261 5.306281 5.108053 3.323437 2.479490 23 O 5.306106 4.738184 3.793069 3.826819 3.384970 11 12 13 14 15 11 H 0.000000 12 C 2.178004 0.000000 13 H 2.885579 1.113467 0.000000 14 H 2.276704 1.109732 1.773225 0.000000 15 C 4.512248 3.655209 2.836924 4.511876 0.000000 16 C 4.766494 3.374023 2.942384 4.433698 2.290461 17 C 4.433686 3.668424 3.422952 4.766307 2.290460 18 H 3.878263 3.208748 2.356638 3.877757 1.097045 19 H 5.324268 3.669554 3.348214 4.663521 3.262065 20 H 4.663305 4.235058 4.219683 5.324080 3.262064 21 H 5.545086 4.728321 3.845143 5.544715 1.097995 22 O 4.224007 3.826508 3.384366 4.811433 1.457204 23 O 4.811852 3.323479 2.479389 4.223929 1.457205 16 17 18 19 20 16 C 0.000000 17 C 1.344464 0.000000 18 H 3.019450 3.019450 0.000000 19 H 1.068151 2.244572 3.923297 0.000000 20 H 2.244572 1.068151 3.923298 2.898669 0.000000 21 H 2.977067 2.977066 1.863309 3.882992 3.882989 22 O 2.261137 1.406066 2.083970 3.322592 2.068573 23 O 1.406066 2.261136 2.083971 2.068573 3.322591 21 22 23 21 H 0.000000 22 O 2.083451 0.000000 23 O 2.083451 2.332318 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7580743 0.8548866 0.8233951 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3691596188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000418 0.000000 0.000090 Rot= 1.000000 0.000000 -0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.571382741597E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.38D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=2.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.88D-08 Max=7.12D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.49D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.55D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000624898 0.000000312 0.000110496 2 6 -0.000752332 -0.000000653 0.000185271 3 6 -0.000752342 0.000000719 0.000185162 4 6 -0.000625144 -0.000000087 0.000110408 5 1 -0.000055488 0.000000345 0.000011182 6 1 -0.000073082 0.000000454 0.000022861 7 1 -0.000073069 -0.000000458 0.000022831 8 1 -0.000055511 -0.000000326 0.000011164 9 6 -0.000417999 -0.000001613 -0.000019426 10 1 -0.000037621 0.000001878 -0.000017585 11 1 -0.000018592 0.000000200 0.000003071 12 6 -0.000418590 0.000001990 -0.000019226 13 1 -0.000037673 -0.000001767 -0.000017487 14 1 -0.000018737 -0.000000214 0.000003089 15 6 0.000684167 -0.000000207 -0.000117654 16 6 0.000569988 0.000001015 -0.000017583 17 6 0.000570024 -0.000001138 -0.000017732 18 1 0.000050201 -0.000000027 -0.000012091 19 1 0.000042770 -0.000000286 0.000003678 20 1 0.000042774 0.000000283 0.000003652 21 1 0.000057446 -0.000000012 -0.000003070 22 8 0.000971908 -0.000000217 -0.000215687 23 8 0.000971800 -0.000000193 -0.000215325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000971908 RMS 0.000282413 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 = 0.000000038 at pt 45 Maximum DWI gradient std dev = 0.001688724 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 8.76156 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.605175 -1.420328 0.354852 2 6 0 -2.188861 -0.730461 -0.636683 3 6 0 -2.188709 0.731296 -0.636342 4 6 0 -1.604826 1.420579 0.355483 5 1 0 -1.603197 -2.509225 0.374557 6 1 0 -2.691502 -1.222343 -1.465980 7 1 0 -2.691293 1.223669 -1.465382 8 1 0 -1.602615 2.509466 0.375692 9 6 0 -0.900457 -0.771552 1.508157 10 1 0 0.150967 -1.138048 1.512582 11 1 0 -1.352613 -1.138703 2.452754 12 6 0 -0.900154 0.771117 1.508430 13 1 0 0.151412 1.137209 1.512776 14 1 0 -1.351976 1.138107 2.453247 15 6 0 2.511828 -0.000235 0.388148 16 6 0 1.057477 0.672226 -1.248641 17 6 0 1.057343 -0.672235 -1.248710 18 1 0 2.231879 -0.000260 1.448879 19 1 0 0.565166 1.449387 -1.791442 20 1 0 0.564878 -1.449243 -1.791592 21 1 0 3.588137 -0.000333 0.171131 22 8 0 1.913326 -1.166313 -0.248674 23 8 0 1.913564 1.166029 -0.248558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341547 0.000000 3 C 2.439767 1.461758 0.000000 4 C 2.840907 2.439767 1.341547 0.000000 5 H 1.089077 2.128288 3.444665 3.929851 0.000000 6 H 2.129492 1.087350 2.181239 3.388750 2.495606 7 H 3.388750 2.181240 1.087349 2.129491 4.301608 8 H 3.929851 3.444666 2.128288 1.089077 5.018692 9 C 1.499217 2.502401 2.918393 2.574923 2.190526 10 H 2.122276 3.203165 3.685974 3.311836 2.500464 11 H 2.131735 3.226545 3.706544 3.318445 2.502004 12 C 2.574923 2.918392 2.502400 1.499216 3.541269 13 H 3.311703 3.685817 3.203067 2.122262 4.203650 14 H 3.318579 3.706696 3.226636 2.131745 4.205604 15 C 4.355167 4.866209 4.866185 4.355068 4.819611 16 C 3.746957 3.588975 3.303956 3.197046 4.453717 17 C 3.196882 3.303908 3.589115 3.747058 3.617734 18 H 4.235147 4.942237 4.942157 4.234926 4.707110 19 H 4.189537 3.697280 3.071439 3.052701 5.006393 20 H 3.052406 3.071407 3.697512 4.189680 3.242887 21 H 5.387080 5.878721 5.878711 5.387007 5.769391 22 O 3.578913 4.143484 4.536287 4.408447 3.815464 23 O 4.408499 4.536211 4.143430 3.578928 5.124780 6 7 8 9 10 6 H 0.000000 7 H 2.446012 0.000000 8 H 4.301608 2.495606 0.000000 9 C 3.500935 4.003740 3.541268 0.000000 10 H 4.118079 4.745990 4.203799 1.113477 0.000000 11 H 4.141992 4.767038 4.205452 1.109733 1.773324 12 C 4.003739 3.500934 2.190526 1.542669 2.179399 13 H 4.745802 4.117993 2.500532 2.179407 2.275256 14 H 4.767222 4.142070 2.501935 2.178041 2.885233 15 C 5.657383 5.657383 4.819481 3.673287 2.851777 16 C 4.206123 3.795306 3.618011 3.676675 3.423917 17 C 3.795216 4.206384 4.453907 3.382774 2.943337 18 H 5.850604 5.850516 4.706782 3.226442 2.372512 19 H 4.224921 3.280517 3.243380 4.238865 4.216984 20 H 3.280475 4.225343 5.006648 3.673529 3.344508 21 H 6.603583 6.603605 5.769302 4.746567 3.861091 22 O 4.763341 5.328688 5.124747 3.340609 2.491733 23 O 5.328515 4.763265 3.815498 3.841741 3.393689 11 12 13 14 15 11 H 0.000000 12 C 2.178045 0.000000 13 H 2.885381 1.113478 0.000000 14 H 2.276811 1.109732 1.773319 0.000000 15 C 4.526876 3.673096 2.851338 4.526526 0.000000 16 C 4.773712 3.382831 2.943228 4.441452 2.290506 17 C 4.441431 3.676531 3.423537 4.773536 2.290505 18 H 3.892608 3.226174 2.371974 3.892127 1.097051 19 H 5.328160 3.673741 3.344623 4.667946 3.262133 20 H 4.667727 4.238686 4.216578 5.327980 3.262132 21 H 5.559919 4.746395 3.860712 5.559570 1.097970 22 O 4.238494 3.841448 3.393120 4.824203 1.457218 23 O 4.824602 3.340654 2.491648 4.238429 1.457218 16 17 18 19 20 16 C 0.000000 17 C 1.344461 0.000000 18 H 3.017958 3.017958 0.000000 19 H 1.068168 2.244567 3.921618 0.000000 20 H 2.244566 1.068168 3.921619 2.898630 0.000000 21 H 2.978645 2.978644 1.863351 3.884808 3.884806 22 O 2.261114 1.406020 2.083948 3.322583 2.068564 23 O 1.406020 2.261113 2.083949 2.068565 3.322582 21 22 23 21 H 0.000000 22 O 2.083443 0.000000 23 O 2.083443 2.332341 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7599466 0.8470965 0.8157625 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8879249214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000395 0.000000 0.000058 Rot= 1.000000 0.000000 -0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573012600593E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.52D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.35D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.03D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.00D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.73D-08 Max=6.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.49D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000554050 0.000001769 0.000078090 2 6 -0.000701486 -0.000001557 0.000167118 3 6 -0.000701516 0.000001609 0.000167028 4 6 -0.000554281 -0.000001564 0.000078012 5 1 -0.000048496 0.000000398 0.000007969 6 1 -0.000069382 0.000000610 0.000022471 7 1 -0.000069376 -0.000000615 0.000022447 8 1 -0.000048520 -0.000000380 0.000007953 9 6 -0.000343860 -0.000001956 -0.000054079 10 1 -0.000031968 0.000001708 -0.000020437 11 1 -0.000012266 0.000000408 -0.000000410 12 6 -0.000344332 0.000002305 -0.000053937 13 1 -0.000032006 -0.000001612 -0.000020365 14 1 -0.000012381 -0.000000413 -0.000000392 15 6 0.000645911 -0.000000194 -0.000118497 16 6 0.000484824 0.000001047 0.000026196 17 6 0.000484860 -0.000001150 0.000026052 18 1 0.000052474 -0.000000026 -0.000009788 19 1 0.000035170 -0.000000456 0.000008196 20 1 0.000035176 0.000000454 0.000008169 21 1 0.000053937 -0.000000011 -0.000008991 22 8 0.000865836 0.000000244 -0.000166579 23 8 0.000865729 -0.000000617 -0.000166226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865836 RMS 0.000252336 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 = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.002208457 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 9.01922 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.615630 -1.420338 0.356121 2 6 0 -2.202432 -0.730461 -0.633541 3 6 0 -2.202281 0.731296 -0.633202 4 6 0 -1.615285 1.420592 0.356751 5 1 0 -1.614086 -2.509228 0.376087 6 1 0 -2.707905 -1.222332 -1.461142 7 1 0 -2.707694 1.223657 -1.460547 8 1 0 -1.613510 2.509473 0.377220 9 6 0 -0.906663 -0.771551 1.506799 10 1 0 0.144907 -1.137695 1.507272 11 1 0 -1.355211 -1.138746 2.453100 12 6 0 -0.906369 0.771123 1.507074 13 1 0 0.145339 1.136876 1.507480 14 1 0 -1.354595 1.138147 2.453592 15 6 0 2.524368 -0.000239 0.385824 16 6 0 1.066382 0.672223 -1.247788 17 6 0 1.066248 -0.672235 -1.247859 18 1 0 2.244664 -0.000266 1.446622 19 1 0 0.572416 1.449370 -1.789141 20 1 0 0.572129 -1.449225 -1.789297 21 1 0 3.600585 -0.000336 0.168451 22 8 0 1.925643 -1.166322 -0.250812 23 8 0 1.925879 1.166033 -0.250691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341528 0.000000 3 C 2.439764 1.461757 0.000000 4 C 2.840930 2.439764 1.341528 0.000000 5 H 1.089074 2.128266 3.444653 3.929868 0.000000 6 H 2.129487 1.087365 2.181239 3.388746 2.495587 7 H 3.388746 2.181239 1.087365 2.129486 4.301586 8 H 3.929868 3.444653 2.128266 1.089075 5.018701 9 C 1.499206 2.502351 2.918352 2.574926 2.190543 10 H 2.122387 3.202955 3.685654 3.311617 2.500947 11 H 2.131768 3.226738 3.706730 3.318513 2.501843 12 C 2.574926 2.918350 2.502350 1.499205 3.541285 13 H 3.311491 3.685504 3.202862 2.122373 4.203534 14 H 3.318640 3.706874 3.226824 2.131778 4.205557 15 C 4.376887 4.890293 4.890272 4.376795 4.839620 16 C 3.760920 3.609705 3.326464 3.213400 4.465816 17 C 3.213235 3.326417 3.609846 3.761026 3.632622 18 H 4.255310 4.963560 4.963483 4.255098 4.725556 19 H 4.198204 3.713066 3.090432 3.064591 5.013931 20 H 3.064301 3.090402 3.713298 4.198351 3.254540 21 H 5.409299 5.903498 5.903489 5.409232 5.790548 22 O 3.601875 4.168629 4.559269 4.427124 3.837457 23 O 4.427168 4.559190 4.168574 3.601892 5.141181 6 7 8 9 10 6 H 0.000000 7 H 2.445990 0.000000 8 H 4.301586 2.495586 0.000000 9 C 3.500907 4.003712 3.541285 0.000000 10 H 4.117909 4.745658 4.203675 1.113491 0.000000 11 H 4.142229 4.767263 4.205413 1.109736 1.773399 12 C 4.003711 3.500905 2.190543 1.542674 2.179167 13 H 4.745479 4.117828 2.501011 2.179174 2.274571 14 H 4.767437 4.142303 2.501778 2.178074 2.885046 15 C 5.681678 5.681679 4.839499 3.691000 2.865883 16 C 4.228487 3.820078 3.632899 3.683088 3.422759 17 C 3.819991 4.228745 4.466010 3.389747 2.942154 18 H 5.871667 5.871582 4.725242 3.244898 2.388807 19 H 4.243357 3.304246 3.255028 4.240682 4.212126 20 H 3.304208 4.243774 5.014190 3.675638 3.338702 21 H 6.629170 6.629191 5.790467 4.764581 3.876563 22 O 4.789342 5.351941 5.141157 3.356635 2.502538 23 O 5.351769 4.789266 3.837496 3.855683 3.401390 11 12 13 14 15 11 H 0.000000 12 C 2.178078 0.000000 13 H 2.885186 1.113491 0.000000 14 H 2.276894 1.109734 1.773396 0.000000 15 C 4.541031 3.690820 2.865470 4.540699 0.000000 16 C 4.779152 3.389807 2.942061 4.447295 2.290549 17 C 4.447269 3.682955 3.422404 4.778986 2.290548 18 H 3.907458 3.244642 2.388297 3.906999 1.097054 19 H 5.330169 3.675848 3.338825 4.670227 3.262200 20 H 4.670007 4.240515 4.211746 5.329997 3.262199 21 H 5.574541 4.764420 3.876206 5.574211 1.097950 22 O 4.251576 3.855405 3.400852 4.835736 1.457233 23 O 4.836118 3.356682 2.502466 4.251521 1.457233 16 17 18 19 20 16 C 0.000000 17 C 1.344458 0.000000 18 H 3.016693 3.016693 0.000000 19 H 1.068187 2.244563 3.920207 0.000000 20 H 2.244563 1.068187 3.920207 2.898595 0.000000 21 H 2.979975 2.979974 1.863396 3.886337 3.886335 22 O 2.261093 1.405982 2.083925 3.322578 2.068567 23 O 1.405982 2.261092 2.083926 2.068567 3.322577 21 22 23 21 H 0.000000 22 O 2.083444 0.000000 23 O 2.083443 2.332355 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7624101 0.8395449 0.8082381 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.4260964184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000370 0.000000 0.000025 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) = -0.574476501021E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=5.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.33D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=2.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.97D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.59D-08 Max=6.76D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000492717 0.000003435 0.000051301 2 6 -0.000653477 -0.000002630 0.000151537 3 6 -0.000653524 0.000002670 0.000151464 4 6 -0.000492933 -0.000003247 0.000051230 5 1 -0.000042636 0.000000509 0.000005427 6 1 -0.000065598 0.000000808 0.000022278 7 1 -0.000065597 -0.000000813 0.000022258 8 1 -0.000042661 -0.000000493 0.000005414 9 6 -0.000279294 -0.000002417 -0.000083283 10 1 -0.000027290 0.000001640 -0.000022970 11 1 -0.000006544 0.000000624 -0.000003576 12 6 -0.000279669 0.000002743 -0.000083191 13 1 -0.000027316 -0.000001558 -0.000022917 14 1 -0.000006633 -0.000000621 -0.000003560 15 6 0.000607759 -0.000000182 -0.000117286 16 6 0.000411279 0.000001059 0.000062437 17 6 0.000411316 -0.000001145 0.000062296 18 1 0.000053631 -0.000000025 -0.000008321 19 1 0.000028721 -0.000000673 0.000012021 20 1 0.000028726 0.000000672 0.000011994 21 1 0.000050023 -0.000000009 -0.000013347 22 8 0.000772265 0.000000859 -0.000125774 23 8 0.000772166 -0.000001203 -0.000125433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772265 RMS 0.000226444 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 = 0.000000028 at pt 37 Maximum DWI gradient std dev = 0.003041110 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 9.27688 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.625928 -1.420346 0.357008 2 6 0 -2.216450 -0.730460 -0.630413 3 6 0 -2.216299 0.731297 -0.630075 4 6 0 -1.625588 1.420604 0.357637 5 1 0 -1.624717 -2.509230 0.377186 6 1 0 -2.725197 -1.222322 -1.456031 7 1 0 -2.724986 1.223646 -1.455439 8 1 0 -1.624147 2.509479 0.378315 9 6 0 -0.912196 -0.771550 1.504719 10 1 0 0.139498 -1.137370 1.500826 11 1 0 -1.356733 -1.138778 2.452902 12 6 0 -0.911909 0.771129 1.504996 13 1 0 0.139918 1.136568 1.501044 14 1 0 -1.356136 1.138179 2.453392 15 6 0 2.537419 -0.000243 0.383309 16 6 0 1.074716 0.672221 -1.246138 17 6 0 1.074583 -0.672234 -1.246213 18 1 0 2.259007 -0.000273 1.444449 19 1 0 0.578826 1.449353 -1.785790 20 1 0 0.578540 -1.449208 -1.785952 21 1 0 3.613333 -0.000338 0.164515 22 8 0 1.937834 -1.166329 -0.252550 23 8 0 1.938069 1.166033 -0.252424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341514 0.000000 3 C 2.439762 1.461757 0.000000 4 C 2.840950 2.439762 1.341514 0.000000 5 H 1.089072 2.128245 3.444642 3.929883 0.000000 6 H 2.129487 1.087380 2.181240 3.388744 2.495570 7 H 3.388744 2.181240 1.087380 2.129487 4.301566 8 H 3.929883 3.444642 2.128245 1.089072 5.018709 9 C 1.499196 2.502310 2.918317 2.574930 2.190559 10 H 2.122527 3.202849 3.685435 3.311441 2.501404 11 H 2.131787 3.226867 3.706856 3.318563 2.501710 12 C 2.574930 2.918316 2.502308 1.499196 3.541301 13 H 3.311320 3.685291 3.202760 2.122514 4.203432 14 H 3.318684 3.706994 3.226950 2.131797 4.205516 15 C 4.398960 4.915295 4.915276 4.398874 4.859880 16 C 3.773909 3.630207 3.348702 3.228593 4.477024 17 C 3.228428 3.348656 3.630348 3.774020 3.646395 18 H 4.276898 4.986777 4.986703 4.276696 4.745232 19 H 4.205674 3.728276 3.108698 3.074824 5.020403 20 H 3.074539 3.108671 3.728509 4.205826 3.264530 21 H 5.431697 5.928858 5.928851 5.431635 5.811793 22 O 3.624429 4.194143 4.582612 4.445506 3.858980 23 O 4.445541 4.582531 4.194090 3.624449 5.157268 6 7 8 9 10 6 H 0.000000 7 H 2.445969 0.000000 8 H 4.301566 2.495569 0.000000 9 C 3.500886 4.003692 3.541300 0.000000 10 H 4.117850 4.745436 4.203568 1.113508 0.000000 11 H 4.142394 4.767420 4.205378 1.109739 1.773459 12 C 4.003691 3.500885 2.190560 1.542679 2.178955 13 H 4.745265 4.117772 2.501465 2.178961 2.273938 14 H 4.767586 4.142465 2.501648 2.178102 2.884861 15 C 5.707169 5.707172 4.859770 3.708413 2.879571 16 C 4.251198 3.845206 3.646673 3.687751 3.419804 17 C 3.845120 4.251454 4.477223 3.394816 2.938870 18 H 5.894784 5.894703 4.744933 3.264204 2.405927 19 H 4.261825 3.327949 3.265012 4.240637 4.205471 20 H 3.327913 4.262238 5.020666 3.675600 3.330602 21 H 6.655552 6.655575 5.811720 4.782398 3.891799 22 O 4.816156 5.375948 5.157254 3.371427 2.511808 23 O 5.375775 4.816082 3.859023 3.868564 3.407992 11 12 13 14 15 11 H 0.000000 12 C 2.178105 0.000000 13 H 2.884996 1.113509 0.000000 14 H 2.276957 1.109738 1.773456 0.000000 15 C 4.554548 3.708243 2.879182 4.554231 0.000000 16 C 4.782736 3.394879 2.938788 4.451144 2.290591 17 C 4.451113 3.687627 3.419471 4.782579 2.290590 18 H 3.922594 3.263960 2.405442 3.922155 1.097057 19 H 5.330227 3.675806 3.330728 4.670286 3.262270 20 H 4.670068 4.240481 4.205113 5.330064 3.262269 21 H 5.588767 4.782245 3.891462 5.588452 1.097934 22 O 4.263145 3.868301 3.407482 4.845939 1.457249 23 O 4.846304 3.371475 2.511745 4.263097 1.457250 16 17 18 19 20 16 C 0.000000 17 C 1.344455 0.000000 18 H 3.015635 3.015635 0.000000 19 H 1.068207 2.244560 3.919040 0.000000 20 H 2.244560 1.068207 3.919040 2.898561 0.000000 21 H 2.981083 2.981082 1.863446 3.887612 3.887610 22 O 2.261074 1.405951 2.083901 3.322577 2.068580 23 O 1.405951 2.261073 2.083903 2.068580 3.322576 21 22 23 21 H 0.000000 22 O 2.083452 0.000000 23 O 2.083452 2.332362 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7654706 0.8322602 0.8008542 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.9859040074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000344 0.000000 -0.000008 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) = -0.575798489909E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.31D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.93D-07 Max=4.09D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.46D-08 Max=6.59D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.42D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=2.49D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000439389 0.000005293 0.000029242 2 6 -0.000608487 -0.000003850 0.000138510 3 6 -0.000608548 0.000003878 0.000138452 4 6 -0.000439599 -0.000005119 0.000029180 5 1 -0.000037651 0.000000661 0.000003406 6 1 -0.000061784 0.000001043 0.000022288 7 1 -0.000061788 -0.000001050 0.000022273 8 1 -0.000037677 -0.000000646 0.000003395 9 6 -0.000223810 -0.000002974 -0.000107311 10 1 -0.000023541 0.000001643 -0.000025052 11 1 -0.000001512 0.000000852 -0.000006475 12 6 -0.000224102 0.000003282 -0.000107259 13 1 -0.000023560 -0.000001572 -0.000025017 14 1 -0.000001581 -0.000000844 -0.000006461 15 6 0.000569890 -0.000000172 -0.000114460 16 6 0.000348461 0.000001050 0.000091700 17 6 0.000348497 -0.000001124 0.000091564 18 1 0.000053856 -0.000000024 -0.000007631 19 1 0.000023357 -0.000000931 0.000015185 20 1 0.000023362 0.000000929 0.000015158 21 1 0.000045740 -0.000000008 -0.000016355 22 8 0.000689980 0.000001637 -0.000092331 23 8 0.000689885 -0.000001953 -0.000091999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689980 RMS 0.000204222 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 = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.004188614 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 9.53453 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.636038 -1.420352 0.357523 2 6 0 -2.230848 -0.730460 -0.627300 3 6 0 -2.230699 0.731297 -0.626963 4 6 0 -1.635703 1.420614 0.358151 5 1 0 -1.635079 -2.509232 0.377873 6 1 0 -2.743297 -1.222314 -1.450650 7 1 0 -2.743087 1.223636 -1.450062 8 1 0 -1.634517 2.509484 0.378999 9 6 0 -0.917029 -0.771548 1.501919 10 1 0 0.134763 -1.137070 1.493237 11 1 0 -1.357143 -1.138801 2.452159 12 6 0 -0.916748 0.771136 1.502197 13 1 0 0.135173 1.136286 1.493462 14 1 0 -1.356560 1.138202 2.452648 15 6 0 2.550884 -0.000247 0.380640 16 6 0 1.082458 0.672218 -1.243712 17 6 0 1.082326 -0.672233 -1.243790 18 1 0 2.274720 -0.000280 1.442370 19 1 0 0.584387 1.449336 -1.781415 20 1 0 0.584103 -1.449190 -1.781585 21 1 0 3.626295 -0.000341 0.159452 22 8 0 1.949858 -1.166332 -0.253900 23 8 0 1.950090 1.166031 -0.253767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341502 0.000000 3 C 2.439760 1.461757 0.000000 4 C 2.840967 2.439760 1.341502 0.000000 5 H 1.089070 2.128225 3.444632 3.929896 0.000000 6 H 2.129491 1.087396 2.181241 3.388745 2.495556 7 H 3.388745 2.181241 1.087396 2.129491 4.301549 8 H 3.929896 3.444632 2.128225 1.089070 5.018716 9 C 1.499188 2.502276 2.918290 2.574933 2.190576 10 H 2.122694 3.202830 3.685302 3.311302 2.501840 11 H 2.131796 3.226945 3.706935 3.318596 2.501598 12 C 2.574932 2.918288 2.502275 1.499187 3.541316 13 H 3.311185 3.685163 3.202744 2.122681 4.203347 14 H 3.318713 3.707068 3.227025 2.131805 4.205477 15 C 4.421261 4.941063 4.941047 4.421183 4.880297 16 C 3.785899 3.650406 3.370590 3.242602 4.487334 17 C 3.242436 3.370545 3.650549 3.786015 3.659050 18 H 4.299712 5.011670 5.011601 4.299521 4.765975 19 H 4.211942 3.742865 3.126187 3.083402 5.025814 20 H 3.083122 3.126163 3.743098 4.212100 3.272875 21 H 5.454156 5.954676 5.954672 5.454101 5.833035 22 O 3.646507 4.219918 4.606216 4.463535 3.879985 23 O 4.463560 4.606131 4.219865 3.646529 5.173003 6 7 8 9 10 6 H 0.000000 7 H 2.445949 0.000000 8 H 4.301549 2.495555 0.000000 9 C 3.500873 4.003678 3.541315 0.000000 10 H 4.117883 4.745309 4.203479 1.113529 0.000000 11 H 4.142502 4.767523 4.205344 1.109744 1.773505 12 C 4.003677 3.500872 2.190576 1.542684 2.178762 13 H 4.745142 4.117808 2.501900 2.178768 2.273356 14 H 4.767684 4.142571 2.501538 2.178123 2.884680 15 C 5.733709 5.733714 4.880198 3.725398 2.892728 16 C 4.274164 3.870586 3.659330 3.690651 3.415046 17 C 3.870500 4.274418 4.487539 3.397971 2.933473 18 H 5.919748 5.919672 4.765691 3.284153 2.423694 19 H 4.280256 3.351539 3.273352 4.238734 4.197023 20 H 3.351504 4.280666 5.026082 3.673417 3.320208 21 H 6.682615 6.682640 5.832972 4.799872 3.906652 22 O 4.843660 5.400600 5.173000 3.384936 2.519506 23 O 5.400426 4.843589 3.880034 3.880337 3.413460 11 12 13 14 15 11 H 0.000000 12 C 2.178127 0.000000 13 H 2.884810 1.113530 0.000000 14 H 2.277004 1.109743 1.773502 0.000000 15 C 4.567294 3.725237 2.892359 4.566991 0.000000 16 C 4.784445 3.398033 2.933399 4.452980 2.290633 17 C 4.452947 3.690536 3.414731 4.784297 2.290633 18 H 3.937808 3.283920 2.423232 3.937385 1.097058 19 H 5.328334 3.673619 3.320333 4.668123 3.262343 20 H 4.667908 4.238588 4.196684 5.328180 3.262342 21 H 5.602433 4.799727 3.906333 5.602131 1.097922 22 O 4.273145 3.880088 3.412975 4.854758 1.457267 23 O 4.855109 3.384984 2.519448 4.273101 1.457267 16 17 18 19 20 16 C 0.000000 17 C 1.344451 0.000000 18 H 3.014760 3.014760 0.000000 19 H 1.068228 2.244558 3.918087 0.000000 20 H 2.244557 1.068228 3.918087 2.898526 0.000000 21 H 2.981998 2.981997 1.863500 3.888667 3.888665 22 O 2.261057 1.405926 2.083876 3.322579 2.068602 23 O 1.405926 2.261056 2.083878 2.068603 3.322579 21 22 23 21 H 0.000000 22 O 2.083467 0.000000 23 O 2.083467 2.332363 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7691201 0.8252635 0.7936386 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.5689367542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000318 0.000000 -0.000039 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) = -0.576999149117E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.90D-07 Max=4.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.35D-08 Max=6.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.40D-08 Max=1.46D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-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 -0.000392913 0.000007301 0.000011249 2 6 -0.000566418 -0.000005181 0.000127867 3 6 -0.000566498 0.000005201 0.000127824 4 6 -0.000393114 -0.000007141 0.000011195 5 1 -0.000033366 0.000000838 0.000001799 6 1 -0.000057967 0.000001308 0.000022477 7 1 -0.000057975 -0.000001317 0.000022466 8 1 -0.000033392 -0.000000825 0.000001791 9 6 -0.000176819 -0.000003602 -0.000126440 10 1 -0.000020641 0.000001691 -0.000026616 11 1 0.000002787 0.000001092 -0.000009120 12 6 -0.000177047 0.000003895 -0.000126422 13 1 -0.000020655 -0.000001629 -0.000026596 14 1 0.000002737 -0.000001079 -0.000009110 15 6 0.000532523 -0.000000161 -0.000110429 16 6 0.000295476 0.000001033 0.000114454 17 6 0.000295513 -0.000001096 0.000114321 18 1 0.000053317 -0.000000022 -0.000007582 19 1 0.000018999 -0.000001214 0.000017702 20 1 0.000019003 0.000001213 0.000017676 21 1 0.000041201 -0.000000008 -0.000018239 22 8 0.000617669 0.000002537 -0.000065294 23 8 0.000617580 -0.000002833 -0.000064973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617669 RMS 0.000185139 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.005681906 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 9.79219 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.645933 -1.420358 0.357686 2 6 0 -2.245558 -0.730460 -0.624197 3 6 0 -2.245411 0.731298 -0.623861 4 6 0 -1.645604 1.420624 0.358312 5 1 0 -1.645155 -2.509233 0.378173 6 1 0 -2.762110 -1.222306 -1.445004 7 1 0 -2.761902 1.223626 -1.444418 8 1 0 -1.644602 2.509489 0.379297 9 6 0 -0.921159 -0.771547 1.498425 10 1 0 0.130699 -1.136795 1.484545 11 1 0 -1.356450 -1.138816 2.450885 12 6 0 -0.920883 0.771142 1.498703 13 1 0 0.131100 1.136027 1.484774 14 1 0 -1.355879 1.138219 2.451370 15 6 0 2.564654 -0.000251 0.377854 16 6 0 1.089617 0.672215 -1.240558 17 6 0 1.089486 -0.672232 -1.240640 18 1 0 2.291587 -0.000288 1.440386 19 1 0 0.589130 1.449318 -1.776082 20 1 0 0.588848 -1.449172 -1.776259 21 1 0 3.639381 -0.000343 0.153411 22 8 0 1.961676 -1.166333 -0.254880 23 8 0 1.961907 1.166026 -0.254741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341493 0.000000 3 C 2.439760 1.461758 0.000000 4 C 2.840982 2.439760 1.341493 0.000000 5 H 1.089068 2.128207 3.444622 3.929907 0.000000 6 H 2.129499 1.087411 2.181243 3.388748 2.495545 7 H 3.388748 2.181243 1.087411 2.129499 4.301534 8 H 3.929907 3.444622 2.128207 1.089068 5.018723 9 C 1.499180 2.502249 2.918268 2.574935 2.190591 10 H 2.122885 3.202889 3.685247 3.311199 2.502260 11 H 2.131794 3.226979 3.706971 3.318614 2.501505 12 C 2.574935 2.918266 2.502247 1.499180 3.541330 13 H 3.311084 3.685110 3.202804 2.122873 4.203281 14 H 3.318729 3.707102 3.227058 2.131804 4.205441 15 C 4.443664 4.967439 4.967426 4.443595 4.900763 16 C 3.796905 3.670258 3.392082 3.255447 4.496764 17 C 3.255281 3.392036 3.670402 3.797026 3.670612 18 H 4.323530 5.037990 5.037925 4.323349 4.787593 19 H 4.217050 3.756824 3.142895 3.090388 5.030206 20 H 3.090113 3.142873 3.757059 4.217214 3.279646 21 H 5.476560 5.980823 5.980821 5.476513 5.854175 22 O 3.668053 4.245845 4.629982 4.481162 3.900432 23 O 4.481178 4.629894 4.245793 3.668077 5.188353 6 7 8 9 10 6 H 0.000000 7 H 2.445932 0.000000 8 H 4.301534 2.495544 0.000000 9 C 3.500866 4.003670 3.541330 0.000000 10 H 4.117999 4.745266 4.203410 1.113554 0.000000 11 H 4.142560 4.767578 4.205310 1.109749 1.773536 12 C 4.003669 3.500865 2.190592 1.542689 2.178588 13 H 4.745103 4.117924 2.502318 2.178594 2.272822 14 H 4.767735 4.142627 2.501446 2.178139 2.884502 15 C 5.761132 5.761141 4.900676 3.741853 2.905277 16 C 4.297303 3.896128 3.670894 3.691842 3.408552 17 C 3.896041 4.297556 4.496974 3.399269 2.926042 18 H 5.946315 5.946244 4.787325 3.304534 2.441933 19 H 4.298604 3.374960 3.280119 4.235045 4.186863 20 H 3.374925 4.299011 5.030479 3.669176 3.307615 21 H 6.710231 6.710259 5.854123 4.816880 3.921006 22 O 4.871722 5.425781 5.188361 3.397156 2.525658 23 O 5.425605 4.871655 3.900487 3.890995 3.417809 11 12 13 14 15 11 H 0.000000 12 C 2.178143 0.000000 13 H 2.884629 1.113555 0.000000 14 H 2.277035 1.109748 1.773533 0.000000 15 C 4.579175 3.741700 2.904924 4.578882 0.000000 16 C 4.784332 3.399331 2.925972 4.452858 2.290677 17 C 4.452826 3.691736 3.408252 4.784190 2.290676 18 H 3.952914 3.304311 2.441493 3.952505 1.097060 19 H 5.324562 3.669371 3.307737 4.663817 3.262420 20 H 4.663609 4.234909 4.186540 5.324415 3.262419 21 H 5.615410 4.816742 3.920701 5.615119 1.097913 22 O 4.281575 3.890760 3.417348 4.862193 1.457285 23 O 4.862530 3.397202 2.525602 4.281532 1.457286 16 17 18 19 20 16 C 0.000000 17 C 1.344447 0.000000 18 H 3.014043 3.014043 0.000000 19 H 1.068252 2.244555 3.917319 0.000000 20 H 2.244555 1.068251 3.917319 2.898490 0.000000 21 H 2.982747 2.982746 1.863559 3.889536 3.889534 22 O 2.261041 1.405907 2.083850 3.322584 2.068634 23 O 1.405907 2.261041 2.083851 2.068634 3.322584 21 22 23 21 H 0.000000 22 O 2.083489 0.000000 23 O 2.083489 2.332359 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7733359 0.8185652 0.7866117 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.1759078180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000292 0.000000 -0.000069 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) = -0.578095570945E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.28D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.70D-06 Max=1.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.88D-07 Max=4.13D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.30D-08 Max=6.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.46D-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 -0.000352345 0.000009396 -0.000003191 2 6 -0.000527008 -0.000006583 0.000119324 3 6 -0.000527096 0.000006593 0.000119293 4 6 -0.000352543 -0.000009246 -0.000003233 5 1 -0.000029656 0.000001030 0.000000536 6 1 -0.000054156 0.000001591 0.000022792 7 1 -0.000054167 -0.000001602 0.000022785 8 1 -0.000029683 -0.000001018 0.000000530 9 6 -0.000137693 -0.000004260 -0.000140932 10 1 -0.000018484 0.000001756 -0.000027630 11 1 0.000006342 0.000001335 -0.000011493 12 6 -0.000137862 0.000004543 -0.000140945 13 1 -0.000018497 -0.000001706 -0.000027622 14 1 0.000006309 -0.000001318 -0.000011488 15 6 0.000495854 -0.000000152 -0.000105518 16 6 0.000251399 0.000001010 0.000131111 17 6 0.000251431 -0.000001063 0.000130985 18 1 0.000052149 -0.000000022 -0.000007992 19 1 0.000015552 -0.000001504 0.000019580 20 1 0.000015556 0.000001502 0.000019554 21 1 0.000036559 -0.000000006 -0.000019208 22 8 0.000554060 0.000003496 -0.000043776 23 8 0.000553979 -0.000003772 -0.000043463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554060 RMS 0.000168667 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 = 0.000000017 at pt 16 Maximum DWI gradient std dev = 0.007515548 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 10.04987 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.655596 -1.420362 0.357523 2 6 0 -2.260516 -0.730460 -0.621094 3 6 0 -2.260371 0.731299 -0.620758 4 6 0 -1.655272 1.420632 0.358148 5 1 0 -1.654935 -2.509234 0.378117 6 1 0 -2.781534 -1.222299 -1.439098 7 1 0 -2.781330 1.223617 -1.438512 8 1 0 -1.654391 2.509494 0.379240 9 6 0 -0.924613 -0.771545 1.494282 10 1 0 0.127273 -1.136545 1.474832 11 1 0 -1.354712 -1.138821 2.449102 12 6 0 -0.924342 0.771148 1.494560 13 1 0 0.127667 1.135793 1.475061 14 1 0 -1.354147 1.138228 2.449586 15 6 0 2.578625 -0.000255 0.374987 16 6 0 1.096228 0.672213 -1.236748 17 6 0 1.096098 -0.672230 -1.236833 18 1 0 2.309382 -0.000296 1.438497 19 1 0 0.593127 1.449299 -1.769888 20 1 0 0.592847 -1.449152 -1.770073 21 1 0 3.652504 -0.000346 0.146556 22 8 0 1.973264 -1.166332 -0.255521 23 8 0 1.973493 1.166020 -0.255375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341486 0.000000 3 C 2.439761 1.461759 0.000000 4 C 2.840994 2.439761 1.341486 0.000000 5 H 1.089067 2.128189 3.444613 3.929916 0.000000 6 H 2.129510 1.087426 2.181246 3.388753 2.495535 7 H 3.388752 2.181246 1.087426 2.129509 4.301521 8 H 3.929916 3.444613 2.128189 1.089067 5.018728 9 C 1.499173 2.502227 2.918251 2.574937 2.190606 10 H 2.123099 3.203021 3.685265 3.311133 2.502663 11 H 2.131783 3.226971 3.706968 3.318618 2.501428 12 C 2.574937 2.918249 2.502226 1.499173 3.541344 13 H 3.311018 3.685130 3.202936 2.123087 4.203233 14 H 3.318732 3.707098 3.227049 2.131792 4.205405 15 C 4.466053 4.994263 4.994253 4.465992 4.921180 16 C 3.806981 3.689749 3.413165 3.267197 4.505362 17 C 3.267031 3.413119 3.689895 3.807108 3.681145 18 H 4.348119 5.065473 5.065413 4.347950 4.809884 19 H 4.221088 3.770193 3.158872 3.095909 5.033656 20 H 3.095640 3.158852 3.770430 4.221258 3.284968 21 H 5.498806 6.007175 6.007176 5.498766 5.875121 22 O 3.689034 4.271828 4.653823 4.498360 3.920294 23 O 4.498366 4.653731 4.271779 3.689061 5.203296 6 7 8 9 10 6 H 0.000000 7 H 2.445916 0.000000 8 H 4.301521 2.495535 0.000000 9 C 3.500864 4.003667 3.541343 0.000000 10 H 4.118190 4.745303 4.203361 1.113583 0.000000 11 H 4.142570 4.767588 4.205275 1.109756 1.773552 12 C 4.003666 3.500863 2.190607 1.542693 2.178434 13 H 4.745141 4.118116 2.502721 2.178440 2.272337 14 H 4.767744 4.142637 2.501370 2.178150 2.884327 15 C 5.789265 5.789280 4.921106 3.757710 2.917180 16 C 4.320550 3.921762 3.681430 3.691444 3.400462 17 C 3.921672 4.320805 4.505580 3.398842 2.916734 18 H 5.974217 5.974152 4.809633 3.325156 2.460484 19 H 4.316850 3.398191 3.285437 4.229715 4.175143 20 H 3.398154 4.317255 5.033935 3.663038 3.293006 21 H 6.738271 6.738304 5.875081 4.833333 3.934783 22 O 4.900213 5.451375 5.203316 3.408131 2.530354 23 O 5.451196 4.900150 3.920357 3.900573 3.421103 11 12 13 14 15 11 H 0.000000 12 C 2.178153 0.000000 13 H 2.884453 1.113583 0.000000 14 H 2.277049 1.109755 1.773550 0.000000 15 C 4.590145 3.757563 2.916841 4.589859 0.000000 16 C 4.782514 3.398902 2.916663 4.450906 2.290721 17 C 4.450876 3.691344 3.400172 4.782378 2.290721 18 H 3.967764 3.324942 2.460064 3.967365 1.097062 19 H 5.319053 3.663225 3.293119 4.657532 3.262499 20 H 4.657331 4.229588 4.174832 5.318913 3.262499 21 H 5.627615 4.833201 3.934490 5.627331 1.097905 22 O 4.288492 3.900350 3.420660 4.868292 1.457305 23 O 4.868617 3.408172 2.530295 4.288447 1.457305 16 17 18 19 20 16 C 0.000000 17 C 1.344443 0.000000 18 H 3.013461 3.013461 0.000000 19 H 1.068276 2.244552 3.916707 0.000000 20 H 2.244552 1.068276 3.916707 2.898451 0.000000 21 H 2.983356 2.983355 1.863622 3.890247 3.890245 22 O 2.261028 1.405892 2.083821 3.322592 2.068673 23 O 1.405892 2.261027 2.083822 2.068673 3.322591 21 22 23 21 H 0.000000 22 O 2.083515 0.000000 23 O 2.083515 2.332352 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7780812 0.8121631 0.7797842 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.8065086359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000267 0.000000 -0.000095 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) = -0.579101453666E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.35D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.69D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.86D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.26D-08 Max=6.25D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-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 -0.000316885 0.000011501 -0.000014485 2 6 -0.000489871 -0.000008006 0.000112533 3 6 -0.000489975 0.000008009 0.000112514 4 6 -0.000317081 -0.000011361 -0.000014513 5 1 -0.000026426 0.000001226 -0.000000441 6 1 -0.000050353 0.000001879 0.000023167 7 1 -0.000050366 -0.000001892 0.000023166 8 1 -0.000026456 -0.000001215 -0.000000444 9 6 -0.000105779 -0.000004911 -0.000151034 10 1 -0.000016950 0.000001824 -0.000028086 11 1 0.000009156 0.000001572 -0.000013563 12 6 -0.000105893 0.000005184 -0.000151074 13 1 -0.000016963 -0.000001781 -0.000028090 14 1 0.000009139 -0.000001551 -0.000013565 15 6 0.000460026 -0.000000144 -0.000099968 16 6 0.000215261 0.000000981 0.000142073 17 6 0.000215293 -0.000001029 0.000141949 18 1 0.000050453 -0.000000021 -0.000008668 19 1 0.000012907 -0.000001776 0.000020824 20 1 0.000012910 0.000001774 0.000020799 21 1 0.000031980 -0.000000005 -0.000019445 22 8 0.000497975 0.000004432 -0.000026978 23 8 0.000497899 -0.000004689 -0.000026672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497975 RMS 0.000154297 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 = 0.000000015 at pt 16 Maximum DWI gradient std dev = 0.009630556 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 10.30755 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.665021 -1.420365 0.357072 2 6 0 -2.275662 -0.730461 -0.617976 3 6 0 -2.275521 0.731300 -0.617641 4 6 0 -1.664703 1.420639 0.357696 5 1 0 -1.664417 -2.509234 0.377743 6 1 0 -2.801467 -1.222294 -1.432935 7 1 0 -2.801270 1.223608 -1.432349 8 1 0 -1.663885 2.509499 0.378864 9 6 0 -0.927445 -0.771543 1.489553 10 1 0 0.124425 -1.136320 1.464210 11 1 0 -1.352025 -1.138816 2.446850 12 6 0 -0.927177 0.771154 1.489829 13 1 0 0.124814 1.135582 1.464434 14 1 0 -1.351462 1.138230 2.447331 15 6 0 2.592704 -0.000260 0.372072 16 6 0 1.102353 0.672210 -1.232375 17 6 0 1.102224 -0.672228 -1.232463 18 1 0 2.327882 -0.000305 1.436694 19 1 0 0.596480 1.449279 -1.762962 20 1 0 0.596203 -1.449130 -1.763155 21 1 0 3.665590 -0.000348 0.139053 22 8 0 1.984610 -1.166331 -0.255858 23 8 0 1.984837 1.166012 -0.255706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341481 0.000000 3 C 2.439762 1.461760 0.000000 4 C 2.841004 2.439762 1.341481 0.000000 5 H 1.089065 2.128171 3.444604 3.929924 0.000000 6 H 2.129522 1.087441 2.181249 3.388758 2.495526 7 H 3.388758 2.181250 1.087441 2.129522 4.301509 8 H 3.929924 3.444604 2.128171 1.089066 5.018733 9 C 1.499167 2.502210 2.918238 2.574939 2.190621 10 H 2.123335 3.203223 3.685356 3.311101 2.503050 11 H 2.131762 3.226921 3.706924 3.318606 2.501367 12 C 2.574939 2.918236 2.502209 1.499167 3.541357 13 H 3.310986 3.685219 3.203138 2.123323 4.203205 14 H 3.318721 3.707055 3.227000 2.131771 4.205369 15 C 4.488334 5.021392 5.021387 4.488282 4.941463 16 C 3.816224 3.708902 3.433864 3.277968 4.513211 17 C 3.277800 3.433817 3.709051 3.816358 3.690752 18 H 4.373263 5.093861 5.093806 4.373106 4.832655 19 H 4.224191 3.783049 3.174216 3.100155 5.036279 20 H 3.099891 3.174197 3.783289 4.224368 3.289022 21 H 5.520814 6.033626 6.033631 5.520782 5.895800 22 O 3.709451 4.297794 4.677671 4.515125 3.939573 23 O 4.515120 4.677574 4.297747 3.709480 5.217829 6 7 8 9 10 6 H 0.000000 7 H 2.445902 0.000000 8 H 4.301509 2.495526 0.000000 9 C 3.500867 4.003668 3.541356 0.000000 10 H 4.118456 4.745419 4.203334 1.113614 0.000000 11 H 4.142533 4.767551 4.205238 1.109764 1.773553 12 C 4.003666 3.500866 2.190621 1.542697 2.178298 13 H 4.745255 4.118381 2.503109 2.178303 2.271902 14 H 4.767709 4.142601 2.501308 2.178155 2.884154 15 C 5.817946 5.817967 4.941405 3.772942 2.928447 16 C 4.343866 3.947442 3.691042 3.689633 3.390972 17 C 3.947348 4.344124 4.513437 3.396880 2.905773 18 H 6.003186 6.003130 4.832424 3.345857 2.479216 19 H 4.335005 3.421248 3.289488 4.222944 4.162067 20 H 3.421207 4.335410 5.036564 3.655234 3.276631 21 H 6.766618 6.766657 5.895773 4.849182 3.947952 22 O 4.929014 5.477279 5.217864 3.417950 2.533738 23 O 5.477096 4.928958 3.939646 3.909148 3.423445 11 12 13 14 15 11 H 0.000000 12 C 2.178158 0.000000 13 H 2.884282 1.113614 0.000000 14 H 2.277046 1.109762 1.773551 0.000000 15 C 4.600206 3.772800 2.928118 4.599924 0.000000 16 C 4.779171 3.396936 2.905697 4.447315 2.290766 17 C 4.447290 3.689538 3.390688 4.779039 2.290766 18 H 3.982253 3.345651 2.478814 3.981861 1.097064 19 H 5.312008 3.655411 3.276730 4.649494 3.262582 20 H 4.649304 4.222825 4.161764 5.311875 3.262581 21 H 5.639015 4.849053 3.947666 5.638734 1.097899 22 O 4.294010 3.908935 3.423018 4.873152 1.457325 23 O 4.873468 3.417986 2.533672 4.293958 1.457325 16 17 18 19 20 16 C 0.000000 17 C 1.344438 0.000000 18 H 3.012992 3.012992 0.000000 19 H 1.068301 2.244549 3.916228 0.000000 20 H 2.244549 1.068301 3.916228 2.898410 0.000000 21 H 2.983845 2.983845 1.863688 3.890825 3.890823 22 O 2.261016 1.405881 2.083791 3.322602 2.068718 23 O 1.405881 2.261015 2.083792 2.068718 3.322601 21 22 23 21 H 0.000000 22 O 2.083546 0.000000 23 O 2.083545 2.332342 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7833071 0.8060420 0.7731559 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.4593802399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000245 0.000000 -0.000119 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) = -0.580027334123E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.90D-04 Max=5.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.25D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.83D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.22D-08 Max=6.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.33D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=2.43D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000285814 0.000013532 -0.000022978 2 6 -0.000454602 -0.000009394 0.000107114 3 6 -0.000454719 0.000009392 0.000107110 4 6 -0.000286016 -0.000013403 -0.000022988 5 1 -0.000023605 0.000001416 -0.000001171 6 1 -0.000046556 0.000002158 0.000023530 7 1 -0.000046571 -0.000002174 0.000023535 8 1 -0.000023635 -0.000001406 -0.000001170 9 6 -0.000080414 -0.000005514 -0.000156974 10 1 -0.000015912 0.000001879 -0.000027997 11 1 0.000011244 0.000001791 -0.000015290 12 6 -0.000080481 0.000005783 -0.000157040 13 1 -0.000015931 -0.000001843 -0.000028013 14 1 0.000011244 -0.000001769 -0.000015301 15 6 0.000425107 -0.000000136 -0.000093938 16 6 0.000186089 0.000000948 0.000147752 17 6 0.000186122 -0.000000991 0.000147630 18 1 0.000048302 -0.000000021 -0.000009430 19 1 0.000010946 -0.000002009 0.000021447 20 1 0.000010949 0.000002006 0.000021421 21 1 0.000027610 -0.000000003 -0.000019100 22 8 0.000448355 0.000005267 -0.000014221 23 8 0.000448288 -0.000005510 -0.000013926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454719 RMS 0.000141562 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 = 0.000000011 at pt 14 Maximum DWI gradient std dev = 0.011959918 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 10.56525 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.674220 -1.420367 0.356375 2 6 0 -2.290951 -0.730461 -0.614826 3 6 0 -2.290814 0.731301 -0.614491 4 6 0 -1.673910 1.420645 0.356999 5 1 0 -1.673614 -2.509234 0.377091 6 1 0 -2.821814 -1.222289 -1.426521 7 1 0 -2.821625 1.223601 -1.425934 8 1 0 -1.673095 2.509503 0.378212 9 6 0 -0.929733 -0.771540 1.484314 10 1 0 0.122073 -1.136121 1.452815 11 1 0 -1.348516 -1.138801 2.444176 12 6 0 -0.929466 0.771161 1.484587 13 1 0 0.122459 1.135396 1.453030 14 1 0 -1.347950 1.138223 2.444654 15 6 0 2.606812 -0.000264 0.369138 16 6 0 1.108077 0.672207 -1.227544 17 6 0 1.107948 -0.672227 -1.227637 18 1 0 2.346877 -0.000313 1.434966 19 1 0 0.599324 1.449258 -1.755450 20 1 0 0.599048 -1.449107 -1.755652 21 1 0 3.678583 -0.000351 0.131067 22 8 0 1.995720 -1.166328 -0.255936 23 8 0 1.995945 1.166003 -0.255776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341477 0.000000 3 C 2.439763 1.461762 0.000000 4 C 2.841013 2.439763 1.341477 0.000000 5 H 1.089064 2.128154 3.444596 3.929931 0.000000 6 H 2.129537 1.087455 2.181254 3.388766 2.495518 7 H 3.388765 2.181254 1.087455 2.129536 4.301498 8 H 3.929931 3.444596 2.128154 1.089064 5.018737 9 C 1.499161 2.502198 2.918228 2.574940 2.190635 10 H 2.123592 3.203495 3.685518 3.311106 2.503420 11 H 2.131730 3.226828 3.706838 3.318577 2.501322 12 C 2.574940 2.918227 2.502196 1.499161 3.541369 13 H 3.310987 3.685377 3.203408 2.123580 4.203196 14 H 3.318696 3.706973 3.226910 2.131740 4.205332 15 C 4.510442 5.048708 5.048708 4.510400 4.961556 16 C 3.824767 3.727773 3.454242 3.287916 4.520423 17 C 3.287746 3.454192 3.727925 3.824908 3.699573 18 H 4.398765 5.122911 5.122862 4.398621 4.855732 19 H 4.226530 3.795509 3.189067 3.103362 5.038218 20 H 3.103101 3.189049 3.795752 4.226714 3.292029 21 H 5.542536 6.060095 6.060105 5.542513 5.916167 22 O 3.729333 4.323694 4.701482 4.531480 3.958299 23 O 4.531463 4.701380 4.323650 3.729366 5.231974 6 7 8 9 10 6 H 0.000000 7 H 2.445890 0.000000 8 H 4.301499 2.495517 0.000000 9 C 3.500872 4.003671 3.541369 0.000000 10 H 4.118795 4.745612 4.203329 1.113645 0.000000 11 H 4.142448 4.767467 4.205197 1.109773 1.773537 12 C 4.003670 3.500871 2.190635 1.542701 2.178180 13 H 4.745444 4.118718 2.503481 2.178186 2.271518 14 H 4.767629 4.142518 2.501262 2.178154 2.883982 15 C 5.847026 5.847055 4.961514 3.787562 2.939125 16 C 4.367236 3.973154 3.699869 3.686631 3.380322 17 C 3.973054 4.367497 4.520659 3.393624 2.893436 18 H 6.032968 6.032920 4.855521 3.366511 2.498026 19 H 4.353108 3.444183 3.292495 4.214977 4.147881 20 H 3.444136 4.353515 5.038513 3.646045 3.258792 21 H 6.795173 6.795220 5.916156 4.864420 3.960525 22 O 4.958028 5.503405 5.232025 3.426748 2.536000 23 O 5.503216 4.957980 3.958382 3.916833 3.424976 11 12 13 14 15 11 H 0.000000 12 C 2.178157 0.000000 13 H 2.884114 1.113646 0.000000 14 H 2.277024 1.109771 1.773535 0.000000 15 C 4.609410 3.787424 2.938802 4.609128 0.000000 16 C 4.774529 3.393675 2.893349 4.442328 2.290811 17 C 4.442310 3.686541 3.380040 4.774399 2.290811 18 H 3.996322 3.366312 2.497639 3.995933 1.097067 19 H 5.303677 3.646211 3.258873 4.639988 3.262667 20 H 4.639811 4.214866 4.147582 5.303551 3.262666 21 H 5.649625 4.864294 3.960244 5.649342 1.097894 22 O 4.298288 3.916631 3.424560 4.876912 1.457345 23 O 4.877221 3.426776 2.535924 4.298224 1.457345 16 17 18 19 20 16 C 0.000000 17 C 1.344433 0.000000 18 H 3.012618 3.012618 0.000000 19 H 1.068327 2.244545 3.915859 0.000000 20 H 2.244545 1.068327 3.915859 2.898365 0.000000 21 H 2.984235 2.984234 1.863758 3.891291 3.891289 22 O 2.261005 1.405872 2.083759 3.322612 2.068768 23 O 1.405872 2.261004 2.083760 2.068769 3.322612 21 22 23 21 H 0.000000 22 O 2.083579 0.000000 23 O 2.083578 2.332331 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7889553 0.8001744 0.7667162 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.1321938743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000226 0.000000 -0.000139 Rot= 1.000000 0.000000 -0.000096 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580880948581E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.89D-04 Max=5.29D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.82D-07 Max=4.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.18D-08 Max=6.11D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.31D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.41D-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 -0.000258499 0.000015416 -0.000028967 2 6 -0.000420788 -0.000010693 0.000102692 3 6 -0.000420922 0.000010686 0.000102701 4 6 -0.000258703 -0.000015293 -0.000028956 5 1 -0.000021129 0.000001594 -0.000001690 6 1 -0.000042760 0.000002416 0.000023811 7 1 -0.000042775 -0.000002434 0.000023822 8 1 -0.000021162 -0.000001584 -0.000001685 9 6 -0.000060930 -0.000006038 -0.000158990 10 1 -0.000015257 0.000001908 -0.000027391 11 1 0.000012637 0.000001984 -0.000016643 12 6 -0.000060959 0.000006309 -0.000159078 13 1 -0.000015281 -0.000001883 -0.000027416 14 1 0.000012653 -0.000001961 -0.000016664 15 6 0.000391112 -0.000000128 -0.000087520 16 6 0.000162922 0.000000915 0.000148582 17 6 0.000162952 -0.000000956 0.000148466 18 1 0.000045753 -0.000000019 -0.000010125 19 1 0.000009556 -0.000002187 0.000021471 20 1 0.000009558 0.000002183 0.000021447 21 1 0.000023567 -0.000000003 -0.000018295 22 8 0.000404260 0.000005941 -0.000004930 23 8 0.000404195 -0.000006171 -0.000004642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420922 RMS 0.000130054 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 = 0.000000013 at pt 16 Maximum DWI gradient std dev = 0.014414356 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 10.82297 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.683220 -1.420369 0.355481 2 6 0 -2.306347 -0.730463 -0.611624 3 6 0 -2.306216 0.731302 -0.611288 4 6 0 -1.682918 1.420651 0.356105 5 1 0 -1.682552 -2.509235 0.376209 6 1 0 -2.842490 -1.222286 -1.419863 7 1 0 -2.842311 1.223594 -1.419272 8 1 0 -1.682050 2.509507 0.377331 9 6 0 -0.931570 -0.771537 1.478650 10 1 0 0.120117 -1.135948 1.440794 11 1 0 -1.344337 -1.138775 2.441136 12 6 0 -0.931304 0.771167 1.478920 13 1 0 0.120501 1.135235 1.440996 14 1 0 -1.343763 1.138207 2.441611 15 6 0 2.620887 -0.000269 0.366209 16 6 0 1.113502 0.672204 -1.222372 17 6 0 1.113375 -0.672225 -1.222470 18 1 0 2.366176 -0.000322 1.433300 19 1 0 0.601809 1.449235 -1.747511 20 1 0 0.601535 -1.449083 -1.747722 21 1 0 3.691443 -0.000354 0.122757 22 8 0 2.006614 -1.166325 -0.255801 23 8 0 2.006837 1.165994 -0.255634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341474 0.000000 3 C 2.439765 1.461765 0.000000 4 C 2.841020 2.439765 1.341474 0.000000 5 H 1.089063 2.128136 3.444588 3.929937 0.000000 6 H 2.129552 1.087469 2.181259 3.388773 2.495509 7 H 3.388773 2.181259 1.087469 2.129552 4.301489 8 H 3.929937 3.444588 2.128136 1.089063 5.018742 9 C 1.499155 2.502188 2.918222 2.574941 2.190648 10 H 2.123870 3.203837 3.685751 3.311146 2.503772 11 H 2.131688 3.226690 3.706709 3.318532 2.501294 12 C 2.574941 2.918220 2.502187 1.499155 3.541381 13 H 3.311021 3.685603 3.203746 2.123857 4.203205 14 H 3.318656 3.706851 3.226775 2.131698 4.205293 15 C 4.532343 5.076118 5.076124 4.532312 4.981425 16 C 3.832771 3.746446 3.474390 3.297230 4.527133 17 C 3.297057 3.474338 3.746603 3.832921 3.707774 18 H 4.424458 5.152407 5.152365 4.424327 4.878963 19 H 4.228305 3.807715 3.203598 3.105800 5.039641 20 H 3.105543 3.203579 3.807963 4.228497 3.294247 21 H 5.563956 6.086532 6.086547 5.563943 5.936207 22 O 3.748743 4.349508 4.725237 4.547474 3.976530 23 O 4.547444 4.725128 4.349468 3.748782 5.245772 6 7 8 9 10 6 H 0.000000 7 H 2.445880 0.000000 8 H 4.301489 2.495509 0.000000 9 C 3.500880 4.003678 3.541380 0.000000 10 H 4.119206 4.745883 4.203345 1.113677 0.000000 11 H 4.142312 4.767334 4.205152 1.109783 1.773504 12 C 4.003677 3.500879 2.190649 1.542704 2.178079 13 H 4.745707 4.119126 2.503836 2.178085 2.271184 14 H 4.767504 4.142386 2.501230 2.178146 2.883811 15 C 5.876382 5.876421 4.981402 3.801622 2.949296 16 C 4.390669 3.998908 3.708079 3.682694 3.368781 17 C 3.998800 4.390936 4.527381 3.389353 2.880030 18 H 6.063327 6.063290 4.878775 3.387028 2.516839 19 H 4.371221 3.467076 3.294714 4.206091 4.132855 20 H 3.467022 4.371632 5.039946 3.635789 3.239823 21 H 6.823861 6.823918 5.936214 4.879081 3.972552 22 O 4.987182 5.529689 5.245840 3.434692 2.537367 23 O 5.529492 4.987145 3.976627 3.923774 3.425860 11 12 13 14 15 11 H 0.000000 12 C 2.178150 0.000000 13 H 2.883948 1.113678 0.000000 14 H 2.276983 1.109782 1.773502 0.000000 15 C 4.617847 3.801486 2.948977 4.617561 0.000000 16 C 4.768848 3.389396 2.879927 4.436224 2.290856 17 C 4.436217 3.682607 3.368495 4.768719 2.290855 18 H 4.009951 3.386835 2.516467 4.009562 1.097069 19 H 5.294341 3.635941 3.239881 4.629334 3.262752 20 H 4.629173 4.205987 4.132556 5.294220 3.262752 21 H 5.659502 4.878956 3.972272 5.659215 1.097889 22 O 4.301523 3.923582 3.425452 4.879747 1.457366 23 O 4.880050 3.434710 2.537274 4.301444 1.457366 16 17 18 19 20 16 C 0.000000 17 C 1.344429 0.000000 18 H 3.012321 3.012321 0.000000 19 H 1.068353 2.244541 3.915580 0.000000 20 H 2.244540 1.068353 3.915580 2.898319 0.000000 21 H 2.984541 2.984541 1.863829 3.891664 3.891663 22 O 2.260995 1.405866 2.083725 3.322624 2.068822 23 O 1.405866 2.260994 2.083726 2.068823 3.322623 21 22 23 21 H 0.000000 22 O 2.083614 0.000000 23 O 2.083613 2.332319 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7949603 0.7945229 0.7604457 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.8218099134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000209 0.000000 -0.000155 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) = -0.581667692491E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.88D-04 Max=5.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.23D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.67D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.80D-07 Max=4.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.14D-08 Max=6.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.29D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.40D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000234362 0.000017092 -0.000032730 2 6 -0.000388056 -0.000011871 0.000098908 3 6 -0.000388209 0.000011859 0.000098932 4 6 -0.000234572 -0.000016976 -0.000032694 5 1 -0.000018948 0.000001751 -0.000002025 6 1 -0.000038961 0.000002642 0.000023950 7 1 -0.000038979 -0.000002664 0.000023968 8 1 -0.000018983 -0.000001743 -0.000002016 9 6 -0.000046653 -0.000006461 -0.000157341 10 1 -0.000014878 0.000001911 -0.000026311 11 1 0.000013382 0.000002141 -0.000017598 12 6 -0.000046647 0.000006735 -0.000157453 13 1 -0.000014912 -0.000001893 -0.000026344 14 1 0.000013412 -0.000002118 -0.000017633 15 6 0.000358018 -0.000000121 -0.000080780 16 6 0.000144821 0.000000879 0.000145049 17 6 0.000144848 -0.000000921 0.000144943 18 1 0.000042852 -0.000000017 -0.000010636 19 1 0.000008626 -0.000002297 0.000020935 20 1 0.000008627 0.000002292 0.000020912 21 1 0.000019935 -0.000000004 -0.000017128 22 8 0.000364851 0.000006409 0.000001406 23 8 0.000364786 -0.000006628 0.000001687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388209 RMS 0.000119432 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 = 0.000000013 at pt 10 Maximum DWI gradient std dev = 0.016990213 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 11.08070 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.692057 -1.420369 0.354440 2 6 0 -2.321828 -0.730464 -0.608350 3 6 0 -2.321703 0.731304 -0.608012 4 6 0 -1.691765 1.420656 0.355065 5 1 0 -1.691271 -2.509235 0.375145 6 1 0 -2.863421 -1.222284 -1.412966 7 1 0 -2.863255 1.223589 -1.412372 8 1 0 -1.690788 2.509512 0.376270 9 6 0 -0.933067 -0.771534 1.472651 10 1 0 0.118449 -1.135801 1.428302 11 1 0 -1.339651 -1.138738 2.437792 12 6 0 -0.932799 0.771173 1.472916 13 1 0 0.118832 1.135099 1.428484 14 1 0 -1.339064 1.138182 2.438264 15 6 0 2.634885 -0.000274 0.363309 16 6 0 1.118744 0.672201 -1.216980 17 6 0 1.118617 -0.672224 -1.217081 18 1 0 2.385606 -0.000332 1.431684 19 1 0 0.604099 1.449212 -1.739311 20 1 0 0.603827 -1.449059 -1.739531 21 1 0 3.704152 -0.000356 0.114275 22 8 0 2.017326 -1.166322 -0.255503 23 8 0 2.017546 1.165984 -0.255328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341471 0.000000 3 C 2.439767 1.461768 0.000000 4 C 2.841025 2.439767 1.341471 0.000000 5 H 1.089062 2.128118 3.444580 3.929942 0.000000 6 H 2.129567 1.087482 2.181265 3.388782 2.495500 7 H 3.388782 2.181265 1.087482 2.129567 4.301480 8 H 3.929942 3.444580 2.128118 1.089062 5.018746 9 C 1.499150 2.502181 2.918217 2.574941 2.190661 10 H 2.124168 3.204247 3.686054 3.311221 2.504106 11 H 2.131634 3.226506 3.706535 3.318469 2.501282 12 C 2.574941 2.918216 2.502180 1.499149 3.541392 13 H 3.311089 3.685897 3.204150 2.124155 4.203233 14 H 3.318601 3.706686 3.226597 2.131645 4.205254 15 C 4.554029 5.103558 5.103571 4.554010 5.001065 16 C 3.840418 3.765028 3.494425 3.306126 4.533495 17 C 3.305948 3.494368 3.765191 3.840578 3.715544 18 H 4.450202 5.182159 5.182124 4.450087 4.902224 19 H 4.229730 3.819831 3.218003 3.107767 5.040729 20 H 3.107511 3.217982 3.820084 4.229934 3.295953 21 H 5.585087 6.112911 6.112934 5.585085 5.955932 22 O 3.767770 4.375241 4.748939 4.563179 3.994349 23 O 4.563135 4.748822 4.375205 3.767815 5.259283 6 7 8 9 10 6 H 0.000000 7 H 2.445873 0.000000 8 H 4.301480 2.495499 0.000000 9 C 3.500890 4.003686 3.541391 0.000000 10 H 4.119688 4.746231 4.203381 1.113706 0.000000 11 H 4.142125 4.767150 4.205103 1.109796 1.773453 12 C 4.003684 3.500889 2.190662 1.542708 2.177996 13 H 4.746043 4.119604 2.504174 2.178002 2.270901 14 H 4.767330 4.142203 2.501214 2.178132 2.883638 15 C 5.905915 5.905965 5.001064 3.815201 2.959068 16 C 4.414195 4.024738 3.715861 3.678099 3.356632 17 C 4.024620 4.414471 4.533759 3.384366 2.865885 18 H 6.094054 6.094028 4.902061 3.407349 2.535608 19 H 4.389428 3.490034 3.296426 4.196581 4.117271 20 H 3.489969 4.389845 5.041047 3.624803 3.220076 21 H 6.852634 6.852702 5.955960 4.893230 3.984115 22 O 5.016427 5.556086 5.259372 3.441975 2.538083 23 O 5.555879 5.016402 3.994462 3.930141 3.426281 11 12 13 14 15 11 H 0.000000 12 C 2.178136 0.000000 13 H 2.883784 1.113708 0.000000 14 H 2.276920 1.109794 1.773451 0.000000 15 C 4.625637 3.815066 2.958748 4.625342 0.000000 16 C 4.762412 3.384400 2.865759 4.429308 2.290899 17 C 4.429314 3.678015 3.356338 4.762281 2.290899 18 H 4.023154 3.407160 2.535247 4.022759 1.097071 19 H 5.284301 3.624940 3.220105 4.617873 3.262838 20 H 4.617731 4.196483 4.116966 5.284185 3.262837 21 H 5.668739 4.893106 3.983833 5.668442 1.097885 22 O 4.303940 3.929957 3.425876 4.881851 1.457386 23 O 4.882153 3.441982 2.537970 4.303841 1.457386 16 17 18 19 20 16 C 0.000000 17 C 1.344425 0.000000 18 H 3.012086 3.012085 0.000000 19 H 1.068380 2.244536 3.915374 0.000000 20 H 2.244536 1.068379 3.915374 2.898270 0.000000 21 H 2.984780 2.984779 1.863902 3.891961 3.891959 22 O 2.260985 1.405860 2.083690 3.322637 2.068878 23 O 1.405860 2.260985 2.083691 2.068879 3.322636 21 22 23 21 H 0.000000 22 O 2.083649 0.000000 23 O 2.083649 2.332306 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8012514 0.7890429 0.7543181 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.5244807987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000197 0.000000 -0.000167 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) = -0.582391141093E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.87D-04 Max=5.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.22D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.10D-08 Max=5.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.37D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000212883 0.000018509 -0.000034528 2 6 -0.000356104 -0.000012882 0.000095437 3 6 -0.000356278 0.000012871 0.000095480 4 6 -0.000213099 -0.000018396 -0.000034465 5 1 -0.000017018 0.000001884 -0.000002200 6 1 -0.000035165 0.000002829 0.000023898 7 1 -0.000035184 -0.000002855 0.000023925 8 1 -0.000017055 -0.000001877 -0.000002185 9 6 -0.000036872 -0.000006769 -0.000152356 10 1 -0.000014684 0.000001885 -0.000024814 11 1 0.000013540 0.000002259 -0.000018153 12 6 -0.000036835 0.000007044 -0.000152491 13 1 -0.000014730 -0.000001875 -0.000024853 14 1 0.000013584 -0.000002235 -0.000018200 15 6 0.000325796 -0.000000114 -0.000073751 16 6 0.000130887 0.000000844 0.000137703 17 6 0.000130912 -0.000000891 0.000137603 18 1 0.000039649 -0.000000017 -0.000010885 19 1 0.000008052 -0.000002333 0.000019891 20 1 0.000008054 0.000002327 0.000019868 21 1 0.000016759 -0.000000002 -0.000015684 22 8 0.000329367 0.000006648 0.000005247 23 8 0.000329308 -0.000006856 0.000005513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356278 RMS 0.000109431 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 = 0.000000011 at pt 16 Maximum DWI gradient std dev = 0.019732294 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 11.33844 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.700780 -1.420369 0.353304 2 6 0 -2.337379 -0.730466 -0.604982 3 6 0 -2.337262 0.731306 -0.604642 4 6 0 -1.700499 1.420661 0.353931 5 1 0 -1.699821 -2.509235 0.373950 6 1 0 -2.884541 -1.222283 -1.405841 7 1 0 -2.884392 1.223584 -1.405240 8 1 0 -1.699360 2.509516 0.375081 9 6 0 -0.934337 -0.771531 1.466410 10 1 0 0.116950 -1.135680 1.415491 11 1 0 -1.334630 -1.138688 2.434212 12 6 0 -0.934067 0.771180 1.466669 13 1 0 0.117335 1.134986 1.415647 14 1 0 -1.334024 1.138147 2.434680 15 6 0 2.648775 -0.000279 0.360457 16 6 0 1.123924 0.672198 -1.211488 17 6 0 1.123798 -0.672223 -1.211594 18 1 0 2.405014 -0.000341 1.430107 19 1 0 0.606363 1.449187 -1.731017 20 1 0 0.606094 -1.449033 -1.731247 21 1 0 3.716705 -0.000359 0.105768 22 8 0 2.027899 -1.166319 -0.255091 23 8 0 2.028118 1.165974 -0.254908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341469 0.000000 3 C 2.439770 1.461772 0.000000 4 C 2.841030 2.439770 1.341469 0.000000 5 H 1.089061 2.128100 3.444572 3.929946 0.000000 6 H 2.129582 1.087495 2.181271 3.388791 2.495489 7 H 3.388791 2.181272 1.087495 2.129582 4.301472 8 H 3.929946 3.444572 2.128100 1.089061 5.018751 9 C 1.499144 2.502176 2.918214 2.574940 2.190673 10 H 2.124484 3.204722 3.686425 3.311330 2.504419 11 H 2.131569 3.226275 3.706316 3.318387 2.501288 12 C 2.574941 2.918213 2.502174 1.499143 3.541403 13 H 3.311187 3.686256 3.204618 2.124470 4.203277 14 H 3.318530 3.706479 3.226373 2.131581 4.205212 15 C 4.575515 5.130982 5.131003 4.575510 5.020490 16 C 3.847904 3.783640 3.514479 3.314830 4.539676 17 C 3.314646 3.514416 3.783811 3.848076 3.723088 18 H 4.475883 5.212002 5.211976 4.475784 4.925411 19 H 4.231036 3.832031 3.232492 3.109572 5.041674 20 H 3.109316 3.232468 3.832293 4.231251 3.297442 21 H 5.605965 6.139231 6.139261 5.605977 5.975377 22 O 3.786521 4.400915 4.772609 4.578682 4.011859 23 O 4.578622 4.772484 4.400885 3.786573 5.272584 6 7 8 9 10 6 H 0.000000 7 H 2.445868 0.000000 8 H 4.301473 2.495488 0.000000 9 C 3.500900 4.003694 3.541402 0.000000 10 H 4.120238 4.746651 4.203437 1.113733 0.000000 11 H 4.141886 4.766915 4.205049 1.109810 1.773383 12 C 4.003693 3.500899 2.190674 1.542710 2.177928 13 H 4.746449 4.120148 2.504494 2.177934 2.270666 14 H 4.767110 4.141971 2.501214 2.178111 2.883463 15 C 5.935544 5.935609 5.020514 3.828400 2.968563 16 C 4.437862 4.050698 3.723422 3.673136 3.344165 17 C 4.050566 4.438150 4.539959 3.378978 2.851335 18 H 6.124960 6.124948 4.925276 3.427435 2.554299 19 H 4.407823 3.513175 3.297924 4.186751 4.101411 20 H 3.513095 4.408249 5.042008 3.613440 3.199908 21 H 6.881461 6.881544 5.975429 4.906958 3.995317 22 O 5.045733 5.582569 5.272698 3.448807 2.538407 23 O 5.582350 5.045724 4.011992 3.936114 3.426427 11 12 13 14 15 11 H 0.000000 12 C 2.178115 0.000000 13 H 2.883621 1.113735 0.000000 14 H 2.276835 1.109809 1.773381 0.000000 15 C 4.632920 3.828264 2.968239 4.632612 0.000000 16 C 4.755515 3.379001 2.851181 4.421895 2.290941 17 C 4.421918 3.673053 3.343856 4.755381 2.290940 18 H 4.035963 3.427250 2.553948 4.035557 1.097073 19 H 5.273868 3.613560 3.199901 4.605961 3.262922 20 H 4.605841 4.186659 4.101096 5.273757 3.262921 21 H 5.677449 4.906832 3.995029 5.677137 1.097880 22 O 4.305777 3.935938 3.426022 4.883437 1.457407 23 O 4.883739 3.448801 2.538268 4.305653 1.457407 16 17 18 19 20 16 C 0.000000 17 C 1.344421 0.000000 18 H 3.011897 3.011897 0.000000 19 H 1.068406 2.244531 3.915224 0.000000 20 H 2.244531 1.068406 3.915224 2.898220 0.000000 21 H 2.984964 2.984963 1.863976 3.892196 3.892194 22 O 2.260976 1.405854 2.083654 3.322649 2.068935 23 O 1.405855 2.260976 2.083655 2.068935 3.322648 21 22 23 21 H 0.000000 22 O 2.083686 0.000000 23 O 2.083686 2.332293 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8077536 0.7836856 0.7483031 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2360744179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000189 0.000000 -0.000175 Rot= 1.000000 0.000000 -0.000105 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) = -0.583053593306E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.86D-04 Max=5.20D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.20D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.77D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=7.06D-08 Max=5.93D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.25D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193584 0.000019632 -0.000034632 2 6 -0.000324734 -0.000013706 0.000091994 3 6 -0.000324925 0.000013696 0.000092053 4 6 -0.000193813 -0.000019526 -0.000034537 5 1 -0.000015300 0.000001990 -0.000002236 6 1 -0.000031385 0.000002973 0.000023625 7 1 -0.000031401 -0.000003001 0.000023661 8 1 -0.000015339 -0.000001982 -0.000002215 9 6 -0.000030829 -0.000006956 -0.000144442 10 1 -0.000014599 0.000001835 -0.000022976 11 1 0.000013194 0.000002334 -0.000018317 12 6 -0.000030771 0.000007241 -0.000144584 13 1 -0.000014659 -0.000001832 -0.000023021 14 1 0.000013250 -0.000002313 -0.000018382 15 6 0.000294423 -0.000000105 -0.000066472 16 6 0.000120237 0.000000807 0.000127154 17 6 0.000120261 -0.000000860 0.000127064 18 1 0.000036196 -0.000000016 -0.000010820 19 1 0.000007738 -0.000002294 0.000018406 20 1 0.000007739 0.000002287 0.000018386 21 1 0.000014065 -0.000000002 -0.000014042 22 8 0.000297145 0.000006649 0.000007042 23 8 0.000297091 -0.000006851 0.000007291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324925 RMS 0.000099865 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 = 0.000000012 at pt 9 Maximum DWI gradient std dev = 0.022507954 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25775 NET REACTION COORDINATE UP TO THIS POINT = 11.59619 # 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 -1.709442 -1.420369 0.352126 2 6 0 -2.352994 -0.730468 -0.601504 3 6 0 -2.352886 0.731308 -0.601160 4 6 0 -1.709175 1.420665 0.352756 5 1 0 -1.708256 -2.509235 0.372677 6 1 0 -2.905794 -1.222284 -1.398498 7 1 0 -2.905664 1.223581 -1.397887 8 1 0 -1.707822 2.509521 0.373816 9 6 0 -0.935496 -0.771526 1.460019 10 1 0 0.115507 -1.135581 1.402506 11 1 0 -1.329441 -1.138626 2.430463 12 6 0 -0.935223 0.771186 1.460271 13 1 0 0.115894 1.134897 1.402633 14 1 0 -1.328810 1.138103 2.430928 15 6 0 2.662533 -0.000284 0.357675 16 6 0 1.129166 0.672196 -1.206020 17 6 0 1.129042 -0.672223 -1.206130 18 1 0 2.424253 -0.000351 1.428561 19 1 0 0.608774 1.449162 -1.722799 20 1 0 0.608507 -1.449008 -1.723039 21 1 0 3.729106 -0.000362 0.097379 22 8 0 2.038383 -1.166317 -0.254616 23 8 0 2.038599 1.165964 -0.254425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341467 0.000000 3 C 2.439772 1.461776 0.000000 4 C 2.841035 2.439772 1.341467 0.000000 5 H 1.089060 2.128081 3.444564 3.929951 0.000000 6 H 2.129597 1.087507 2.181279 3.388801 2.495476 7 H 3.388800 2.181279 1.087507 2.129596 4.301465 8 H 3.929951 3.444564 2.128080 1.089060 5.018756 9 C 1.499138 2.502171 2.918212 2.574940 2.190685 10 H 2.124816 3.205256 3.686857 3.311470 2.504712 11 H 2.131493 3.226000 3.706053 3.318288 2.501310 12 C 2.574940 2.918211 2.502170 1.499138 3.541413 13 H 3.311314 3.686673 3.205143 2.124801 4.203335 14 H 3.318445 3.706231 3.226107 2.131506 4.205170 15 C 4.596830 5.158363 5.158394 4.596841 5.039728 16 C 3.855431 3.802413 3.534691 3.323577 4.545850 17 C 3.323384 3.534620 3.802593 3.855617 3.730618 18 H 4.501400 5.241787 5.241770 4.501319 4.948437 19 H 4.232452 3.844497 3.247279 3.111531 5.042674 20 H 3.111273 3.247250 3.844768 4.232682 3.299015 21 H 5.626644 6.165503 6.165543 5.626671 5.994592 22 O 3.805111 4.426566 4.796281 4.594079 4.029172 23 O 4.594000 4.796145 4.426544 3.805173 5.285761 6 7 8 9 10 6 H 0.000000 7 H 2.445865 0.000000 8 H 4.301465 2.495475 0.000000 9 C 3.500911 4.003704 3.541412 0.000000 10 H 4.120850 4.747139 4.203511 1.113755 0.000000 11 H 4.141598 4.766631 4.204991 1.109827 1.773295 12 C 4.003703 3.500909 2.190685 1.542713 2.177873 13 H 4.746918 4.120751 2.504795 2.177881 2.270478 14 H 4.766845 4.141690 2.501229 2.178083 2.883286 15 C 5.965207 5.965289 5.039781 3.841327 2.977905 16 C 4.461726 4.076849 3.730972 3.668096 3.331662 17 C 4.076699 4.462029 4.546155 3.373504 2.836713 18 H 6.155874 6.155879 4.948333 3.447263 2.572885 19 H 4.426509 3.536627 3.299511 4.176908 4.085553 20 H 3.536530 4.426947 5.043028 3.602052 3.179673 21 H 6.910328 6.910429 5.994674 4.920365 4.006267 22 O 5.075084 5.609125 5.285903 3.455400 2.538593 23 O 5.608890 5.075092 4.029330 3.941881 3.426487 11 12 13 14 15 11 H 0.000000 12 C 2.178087 0.000000 13 H 2.883459 1.113757 0.000000 14 H 2.276730 1.109825 1.773294 0.000000 15 C 4.639841 3.841190 2.977573 4.639517 0.000000 16 C 4.748456 3.373516 2.836526 4.414307 2.290979 17 C 4.414349 3.668013 3.331335 4.748316 2.290979 18 H 4.048419 3.447080 2.572544 4.047999 1.097075 19 H 5.263356 3.602154 3.179625 4.593956 3.263004 20 H 4.593860 4.176820 4.085224 5.263248 3.263004 21 H 5.685756 4.920236 4.005970 5.685425 1.097876 22 O 4.307279 3.941712 3.426079 4.884719 1.457428 23 O 4.885023 3.455380 2.538424 4.307126 1.457428 16 17 18 19 20 16 C 0.000000 17 C 1.344419 0.000000 18 H 3.011742 3.011741 0.000000 19 H 1.068432 2.244527 3.915115 0.000000 20 H 2.244526 1.068431 3.915114 2.898170 0.000000 21 H 2.985108 2.985107 1.864051 3.892382 3.892381 22 O 2.260967 1.405848 2.083616 3.322661 2.068991 23 O 1.405848 2.260967 2.083618 2.068991 3.322660 21 22 23 21 H 0.000000 22 O 2.083722 0.000000 23 O 2.083722 2.332281 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8143886 0.7784016 0.7423698 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.9523120407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000184 0.000000 -0.000180 Rot= 1.000000 0.000000 -0.000105 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) = -0.583656600322E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.85D-04 Max=5.17D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=7.02D-08 Max=5.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=2.34D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000176033 0.000020439 -0.000033327 2 6 -0.000293859 -0.000014303 0.000088346 3 6 -0.000294065 0.000014293 0.000088420 4 6 -0.000176275 -0.000020331 -0.000033192 5 1 -0.000013758 0.000002063 -0.000002156 6 1 -0.000027643 0.000003070 0.000023111 7 1 -0.000027659 -0.000003102 0.000023156 8 1 -0.000013800 -0.000002056 -0.000002129 9 6 -0.000027713 -0.000007030 -0.000134100 10 1 -0.000014556 0.000001769 -0.000020889 11 1 0.000012442 0.000002369 -0.000018128 12 6 -0.000027644 0.000007321 -0.000134254 13 1 -0.000014629 -0.000001771 -0.000020938 14 1 0.000012508 -0.000002351 -0.000018206 15 6 0.000263924 -0.000000100 -0.000058995 16 6 0.000112010 0.000000757 0.000114098 17 6 0.000112032 -0.000000820 0.000114016 18 1 0.000032563 -0.000000014 -0.000010419 19 1 0.000007588 -0.000002179 0.000016568 20 1 0.000007588 0.000002171 0.000016550 21 1 0.000011843 -0.000000002 -0.000012268 22 8 0.000267592 0.000006421 0.000007256 23 8 0.000267543 -0.000006613 0.000007480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294065 RMS 0.000090624 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 = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.025315741 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25775 NET REACTION COORDINATE UP TO THIS POINT = 11.85394 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.718098 -1.420368 0.350958 2 6 0 -2.368666 -0.730470 -0.597898 3 6 0 -2.368570 0.731311 -0.597548 4 6 0 -1.717846 1.420670 0.351592 5 1 0 -1.716639 -2.509235 0.371378 6 1 0 -2.927127 -1.222286 -1.390952 7 1 0 -2.927022 1.223579 -1.390328 8 1 0 -1.716237 2.509527 0.372529 9 6 0 -0.936658 -0.771522 1.453566 10 1 0 0.114009 -1.135504 1.389485 11 1 0 -1.324241 -1.138554 2.426616 12 6 0 -0.936380 0.771193 1.453811 13 1 0 0.114400 1.134828 1.389575 14 1 0 -1.323579 1.138051 2.427077 15 6 0 2.676141 -0.000290 0.354987 16 6 0 1.134593 0.672193 -1.200694 17 6 0 1.134470 -0.672224 -1.200809 18 1 0 2.443187 -0.000361 1.427046 19 1 0 0.611497 1.449137 -1.714824 20 1 0 0.611232 -1.448983 -1.715072 21 1 0 3.741366 -0.000364 0.089251 22 8 0 2.048824 -1.166315 -0.254123 23 8 0 2.049038 1.165955 -0.253924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341464 0.000000 3 C 2.439774 1.461780 0.000000 4 C 2.841039 2.439775 1.341464 0.000000 5 H 1.089059 2.128061 3.444556 3.929955 0.000000 6 H 2.129609 1.087518 2.181287 3.388810 2.495461 7 H 3.388810 2.181287 1.087518 2.129609 4.301458 8 H 3.929955 3.444556 2.128060 1.089059 5.018762 9 C 1.499132 2.502167 2.918210 2.574938 2.190696 10 H 2.125159 3.205841 3.687342 3.311637 2.504985 11 H 2.131408 3.225684 3.705750 3.318174 2.501348 12 C 2.574939 2.918209 2.502166 1.499131 3.541422 13 H 3.311465 3.687139 3.205717 2.125144 4.203406 14 H 3.318347 3.705948 3.225803 2.131422 4.205126 15 C 4.618005 5.185676 5.185718 4.618036 5.058813 16 C 3.863196 3.821472 3.555197 3.332599 4.552188 17 C 3.332392 3.555117 3.821664 3.863400 3.738342 18 H 4.526663 5.271374 5.271369 4.526602 4.971220 19 H 4.234209 3.857406 3.262572 3.113956 5.043923 20 H 3.113692 3.262535 3.857689 4.234456 3.300968 21 H 5.647180 6.191746 6.191797 5.647225 6.013638 22 O 3.823659 4.452232 4.819989 4.609467 4.046405 23 O 4.609367 4.819840 4.452219 3.823734 5.298900 6 7 8 9 10 6 H 0.000000 7 H 2.445865 0.000000 8 H 4.301458 2.495461 0.000000 9 C 3.500920 4.003712 3.541421 0.000000 10 H 4.121513 4.747684 4.203599 1.113772 0.000000 11 H 4.141265 4.766302 4.204929 1.109846 1.773192 12 C 4.003711 3.500919 2.190697 1.542715 2.177831 13 H 4.747441 4.121405 2.505077 2.177839 2.270331 14 H 4.766539 4.141368 2.501259 2.178049 2.883107 15 C 5.994847 5.994949 5.058900 3.854087 2.987209 16 C 4.485846 4.103255 3.738724 3.663262 3.319396 17 C 4.103083 4.486167 4.552522 3.368254 2.822338 18 H 6.186637 6.186660 4.971152 3.466806 2.591338 19 H 4.445588 3.560518 3.301486 4.167350 4.069963 20 H 3.560398 4.446042 5.044303 3.590987 3.159711 21 H 6.939228 6.939350 6.013753 4.933553 4.017072 22 O 5.104469 5.635743 5.299075 3.461960 2.538880 23 O 5.635490 5.104498 4.046594 3.947622 3.426637 11 12 13 14 15 11 H 0.000000 12 C 2.178054 0.000000 13 H 2.883297 1.113775 0.000000 14 H 2.276605 1.109844 1.773190 0.000000 15 C 4.646541 3.853947 2.986868 4.646196 0.000000 16 C 4.741524 3.368253 2.822113 4.406853 2.291015 17 C 4.406918 3.663179 3.319046 4.741377 2.291014 18 H 4.060558 3.466625 2.591005 4.060119 1.097077 19 H 5.253070 3.591069 3.159618 4.582209 3.263083 20 H 4.582139 4.167266 4.069614 5.252965 3.263082 21 H 5.693779 4.933420 4.016763 5.693425 1.097870 22 O 4.308677 3.947458 3.426223 4.885902 1.457449 23 O 4.886211 3.461924 2.538677 4.308490 1.457449 16 17 18 19 20 16 C 0.000000 17 C 1.344417 0.000000 18 H 3.011606 3.011604 0.000000 19 H 1.068457 2.244523 3.915033 0.000000 20 H 2.244523 1.068457 3.915031 2.898120 0.000000 21 H 2.985223 2.985223 1.864125 3.892534 3.892533 22 O 2.260958 1.405839 2.083579 3.322672 2.069044 23 O 1.405840 2.260957 2.083580 2.069045 3.322671 21 22 23 21 H 0.000000 22 O 2.083757 0.000000 23 O 2.083757 2.332270 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8210760 0.7731441 0.7364887 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.6690310329 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000184 0.000000 -0.000181 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) = -0.584201442751E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.84D-04 Max=5.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.18D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.73D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.98D-08 Max=5.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=2.31D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000159826 0.000020917 -0.000030924 2 6 -0.000263517 -0.000014680 0.000084327 3 6 -0.000263748 0.000014673 0.000084413 4 6 -0.000160074 -0.000020813 -0.000030739 5 1 -0.000012362 0.000002110 -0.000001986 6 1 -0.000023980 0.000003117 0.000022354 7 1 -0.000023994 -0.000003155 0.000022411 8 1 -0.000012406 -0.000002101 -0.000001953 9 6 -0.000026667 -0.000007003 -0.000121959 10 1 -0.000014498 0.000001693 -0.000018652 11 1 0.000011399 0.000002366 -0.000017636 12 6 -0.000026594 0.000007304 -0.000122124 13 1 -0.000014589 -0.000001701 -0.000018702 14 1 0.000011473 -0.000002350 -0.000017729 15 6 0.000234373 -0.000000091 -0.000051368 16 6 0.000105386 0.000000717 0.000099340 17 6 0.000105406 -0.000000790 0.000099275 18 1 0.000028820 -0.000000012 -0.000009686 19 1 0.000007517 -0.000002002 0.000014468 20 1 0.000007517 0.000001993 0.000014453 21 1 0.000010081 -0.000000001 -0.000010445 22 8 0.000240163 0.000005971 0.000006334 23 8 0.000240118 -0.000006162 0.000006529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263748 RMS 0.000081660 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 = 0.000000012 at pt 8 Maximum DWI gradient std dev = 0.028178589 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25775 NET REACTION COORDINATE UP TO THIS POINT = 12.11169 # 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 -1.726796 -1.420367 0.349847 2 6 0 -2.384390 -0.730472 -0.594151 3 6 0 -2.384307 0.731314 -0.593795 4 6 0 -1.726564 1.420675 0.350488 5 1 0 -1.725025 -2.509235 0.370106 6 1 0 -2.948491 -1.222289 -1.383218 7 1 0 -2.948415 1.223579 -1.382578 8 1 0 -1.724663 2.509533 0.371273 9 6 0 -0.937919 -0.771516 1.447136 10 1 0 0.112361 -1.135444 1.376545 11 1 0 -1.319167 -1.138472 2.422737 12 6 0 -0.937637 0.771200 1.447372 13 1 0 0.112755 1.134777 1.376593 14 1 0 -1.318468 1.137991 2.423196 15 6 0 2.689575 -0.000295 0.352421 16 6 0 1.140316 0.672191 -1.195627 17 6 0 1.140194 -0.672226 -1.195745 18 1 0 2.461678 -0.000371 1.425568 19 1 0 0.614688 1.449112 -1.707253 20 1 0 0.614426 -1.448961 -1.707509 21 1 0 3.753494 -0.000368 0.081525 22 8 0 2.059266 -1.166315 -0.253654 23 8 0 2.059477 1.165946 -0.253447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341461 0.000000 3 C 2.439777 1.461785 0.000000 4 C 2.841043 2.439777 1.341461 0.000000 5 H 1.089058 2.128040 3.444548 3.929960 0.000000 6 H 2.129621 1.087529 2.181296 3.388820 2.495445 7 H 3.388819 2.181296 1.087529 2.129621 4.301451 8 H 3.929959 3.444548 2.128040 1.089058 5.018768 9 C 1.499126 2.502162 2.918207 2.574937 2.190706 10 H 2.125509 3.206464 3.687869 3.311825 2.505236 11 H 2.131315 3.225334 3.705414 3.318045 2.501401 12 C 2.574937 2.918206 2.502161 1.499125 3.541432 13 H 3.311634 3.687644 3.206327 2.125494 4.203484 14 H 3.318238 3.705634 3.225466 2.131330 4.205083 15 C 4.639068 5.212895 5.212951 4.639121 5.077774 16 C 3.871385 3.840935 3.576124 3.342110 4.558856 17 C 3.341886 3.576031 3.841142 3.871611 3.746461 18 H 4.551580 5.300630 5.300638 4.551542 4.993684 19 H 4.236523 3.870924 3.278566 3.117142 5.045611 20 H 3.116866 3.278520 3.871221 4.236791 3.303589 21 H 5.667625 6.217975 6.218040 5.667692 6.032567 22 O 3.842268 4.477944 4.843763 4.624934 4.063665 23 O 4.624808 4.843598 4.477942 3.842360 5.312084 6 7 8 9 10 6 H 0.000000 7 H 2.445867 0.000000 8 H 4.301451 2.495444 0.000000 9 C 3.500928 4.003720 3.541430 0.000000 10 H 4.122214 4.748273 4.203699 1.113784 0.000000 11 H 4.140896 4.765937 4.204863 1.109867 1.773076 12 C 4.003719 3.500926 2.190707 1.542717 2.177799 13 H 4.748004 4.122095 2.505340 2.177808 2.270221 14 H 4.766201 4.141010 2.501301 2.178010 2.882925 15 C 6.024408 6.024535 5.077902 3.866768 2.996570 16 C 4.510275 4.129975 3.746879 3.658899 3.307614 17 C 4.129777 4.510621 4.559226 3.363514 2.808503 18 H 6.217096 6.217140 4.993656 3.486028 2.609614 19 H 4.465157 3.584966 3.304138 4.158359 4.054883 20 H 3.584818 4.465633 5.046023 3.580572 3.140343 21 H 6.968153 6.968301 6.032724 4.946607 4.027819 22 O 5.133876 5.662414 5.312298 3.468670 2.539477 23 O 5.662137 5.133931 4.063892 3.953496 3.427030 11 12 13 14 15 11 H 0.000000 12 C 2.178015 0.000000 13 H 2.883137 1.113787 0.000000 14 H 2.276463 1.109865 1.773073 0.000000 15 C 4.653135 3.866626 2.996218 4.652764 0.000000 16 C 4.734988 3.363500 2.808234 4.399825 2.291047 17 C 4.399915 3.658815 3.307236 4.734832 2.291046 18 H 4.072396 3.485848 2.609290 4.071932 1.097078 19 H 5.243301 3.580634 3.140199 4.571050 3.263157 20 H 4.571009 4.158280 4.054511 5.243198 3.263156 21 H 5.701617 4.946470 4.027497 5.701235 1.097865 22 O 4.310180 3.953338 3.426607 4.887171 1.457469 23 O 4.887488 3.468617 2.539238 4.309955 1.457470 16 17 18 19 20 16 C 0.000000 17 C 1.344417 0.000000 18 H 3.011477 3.011476 0.000000 19 H 1.068481 2.244520 3.914963 0.000000 20 H 2.244520 1.068481 3.914961 2.898072 0.000000 21 H 2.985323 2.985322 1.864199 3.892662 3.892661 22 O 2.260948 1.405829 2.083541 3.322682 2.069094 23 O 1.405829 2.260948 2.083542 2.069095 3.322681 21 22 23 21 H 0.000000 22 O 2.083791 0.000000 23 O 2.083791 2.332261 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8277355 0.7678729 0.7306359 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.3824776952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000186 0.000000 -0.000179 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) = -0.584689517113E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.83D-04 Max=5.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.17D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.72D-07 Max=4.35D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.93D-08 Max=5.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144605 0.000021085 -0.000027764 2 6 -0.000233875 -0.000014822 0.000079837 3 6 -0.000234126 0.000014819 0.000079941 4 6 -0.000144867 -0.000020976 -0.000027530 5 1 -0.000011078 0.000002124 -0.000001750 6 1 -0.000020441 0.000003120 0.000021379 7 1 -0.000020452 -0.000003163 0.000021447 8 1 -0.000011123 -0.000002117 -0.000001709 9 6 -0.000026818 -0.000006895 -0.000108742 10 1 -0.000014384 0.000001619 -0.000016372 11 1 0.000010188 0.000002332 -0.000016912 12 6 -0.000026744 0.000007204 -0.000108900 13 1 -0.000014492 -0.000001631 -0.000016424 14 1 0.000010270 -0.000002321 -0.000017021 15 6 0.000205900 -0.000000083 -0.000043693 16 6 0.000099578 0.000000671 0.000083715 17 6 0.000099595 -0.000000763 0.000083667 18 1 0.000025058 -0.000000010 -0.000008653 19 1 0.000007443 -0.000001767 0.000012219 20 1 0.000007442 0.000001758 0.000012208 21 1 0.000008730 -0.000000003 -0.000008641 22 8 0.000214422 0.000005341 0.000004769 23 8 0.000214382 -0.000005521 0.000004929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234126 RMS 0.000072980 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 = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.031149855 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25775 NET REACTION COORDINATE UP TO THIS POINT = 12.36944 # 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 -1.735580 -1.420366 0.348837 2 6 0 -2.400157 -0.730473 -0.590255 3 6 0 -2.400091 0.731317 -0.589890 4 6 0 -1.735371 1.420681 0.349489 5 1 0 -1.733466 -2.509235 0.368908 6 1 0 -2.969841 -1.222292 -1.375313 7 1 0 -2.969801 1.223579 -1.374652 8 1 0 -1.733152 2.509540 0.370098 9 6 0 -0.939360 -0.771510 1.440797 10 1 0 0.110488 -1.135400 1.363781 11 1 0 -1.314324 -1.138383 2.418888 12 6 0 -0.939072 0.771208 1.441024 13 1 0 0.110886 1.134741 1.363779 14 1 0 -1.313582 1.137926 2.419344 15 6 0 2.702807 -0.000301 0.350010 16 6 0 1.146431 0.672189 -1.190923 17 6 0 1.146310 -0.672230 -1.191044 18 1 0 2.479587 -0.000380 1.424141 19 1 0 0.618487 1.449087 -1.700241 20 1 0 0.618226 -1.448940 -1.700503 21 1 0 3.765492 -0.000371 0.074341 22 8 0 2.069737 -1.166316 -0.253240 23 8 0 2.069946 1.165938 -0.253027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341457 0.000000 3 C 2.439779 1.461791 0.000000 4 C 2.841047 2.439780 1.341457 0.000000 5 H 1.089056 2.128018 3.444541 3.929964 0.000000 6 H 2.129631 1.087539 2.181305 3.388829 2.495426 7 H 3.388829 2.181305 1.087539 2.129630 4.301444 8 H 3.929964 3.444541 2.128018 1.089056 5.018775 9 C 1.499119 2.502156 2.918204 2.574935 2.190717 10 H 2.125861 3.207111 3.688423 3.312029 2.505466 11 H 2.131216 3.224959 3.705052 3.317906 2.501466 12 C 2.574936 2.918203 2.502155 1.499118 3.541440 13 H 3.311815 3.688172 3.206958 2.125844 4.203566 14 H 3.318123 3.705300 3.225108 2.131233 4.205041 15 C 4.660028 5.239989 5.240061 4.660109 5.096629 16 C 3.880160 3.860900 3.597576 3.352297 4.565998 17 C 3.352049 3.597467 3.861126 3.880413 3.755150 18 H 4.576055 5.329421 5.329443 4.576043 5.015745 19 H 4.239589 3.885197 3.295433 3.121353 5.047908 20 H 3.121060 3.295372 3.885514 4.239884 3.307135 21 H 5.688017 6.244194 6.244276 5.688110 6.051422 22 O 3.861020 4.503720 4.867618 4.640548 4.081036 23 O 4.640392 4.867434 4.503732 3.861134 5.325377 6 7 8 9 10 6 H 0.000000 7 H 2.445871 0.000000 8 H 4.301445 2.495425 0.000000 9 C 3.500933 4.003726 3.541439 0.000000 10 H 4.122937 4.748892 4.203808 1.113790 0.000000 11 H 4.140499 4.765544 4.204794 1.109889 1.772949 12 C 4.003725 3.500932 2.190717 1.542718 2.177773 13 H 4.748590 4.122805 2.505584 2.177784 2.270141 14 H 4.765841 4.140628 2.501354 2.177967 2.882742 15 C 6.053836 6.053992 5.096806 3.879427 3.006043 16 C 4.535059 4.157061 3.755615 3.655235 3.296523 17 C 4.156829 4.535435 4.566413 3.359533 2.795458 18 H 6.247102 6.247171 5.015763 3.504871 2.627651 19 H 4.485303 3.610079 3.307728 4.150187 4.040527 20 H 3.609895 4.485808 5.048360 3.571099 3.121849 21 H 6.997092 6.997271 6.051629 4.959586 4.038564 22 O 5.163287 5.689122 5.325639 3.475672 2.540545 23 O 5.688816 5.163372 4.081312 3.959629 3.427783 11 12 13 14 15 11 H 0.000000 12 C 2.177973 0.000000 13 H 2.882979 1.113793 0.000000 14 H 2.276308 1.109887 1.772946 0.000000 15 C 4.659702 3.879281 3.005678 4.659300 0.000000 16 C 4.729082 3.359505 2.795140 4.393473 2.291074 17 C 4.393589 3.655149 3.296114 4.728915 2.291073 18 H 4.083912 3.504692 2.627335 4.083418 1.097080 19 H 5.234307 3.571141 3.121648 4.560777 3.263226 20 H 4.560765 4.150112 4.040127 5.234204 3.263225 21 H 5.709335 4.959444 4.038227 5.708919 1.097859 22 O 4.311950 3.959477 3.427347 4.888669 1.457490 23 O 4.888998 3.475602 2.540265 4.311683 1.457491 16 17 18 19 20 16 C 0.000000 17 C 1.344419 0.000000 18 H 3.011348 3.011346 0.000000 19 H 1.068504 2.244519 3.914896 0.000000 20 H 2.244518 1.068504 3.914894 2.898027 0.000000 21 H 2.985416 2.985416 1.864273 3.892777 3.892776 22 O 2.260938 1.405814 2.083505 3.322690 2.069138 23 O 1.405815 2.260938 2.083506 2.069139 3.322690 21 22 23 21 H 0.000000 22 O 2.083824 0.000000 23 O 2.083824 2.332254 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8342915 0.7625577 0.7247947 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.0896258410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000192 0.000000 -0.000174 Rot= 1.000000 0.000000 -0.000096 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585122593016E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.82D-04 Max=5.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.70D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.89D-08 Max=5.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.18D-08 Max=1.25D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.26D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130080 0.000020973 -0.000024217 2 6 -0.000205177 -0.000014754 0.000074888 3 6 -0.000205456 0.000014756 0.000075004 4 6 -0.000130350 -0.000020862 -0.000023924 5 1 -0.000009879 0.000002114 -0.000001480 6 1 -0.000017074 0.000003085 0.000020230 7 1 -0.000017081 -0.000003134 0.000020310 8 1 -0.000009926 -0.000002104 -0.000001427 9 6 -0.000027346 -0.000006733 -0.000095198 10 1 -0.000014186 0.000001552 -0.000014152 11 1 0.000008935 0.000002276 -0.000016044 12 6 -0.000027279 0.000007055 -0.000095357 13 1 -0.000014315 -0.000001571 -0.000014204 14 1 0.000009025 -0.000002271 -0.000016172 15 6 0.000178676 -0.000000075 -0.000036100 16 6 0.000093909 0.000000620 0.000068075 17 6 0.000093919 -0.000000729 0.000068049 18 1 0.000021370 -0.000000009 -0.000007383 19 1 0.000007296 -0.000001491 0.000009937 20 1 0.000007296 0.000001480 0.000009930 21 1 0.000007723 -0.000000001 -0.000006919 22 8 0.000190018 0.000004565 0.000003020 23 8 0.000189984 -0.000004742 0.000003134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205456 RMS 0.000064620 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 = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.034331518 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 12.62718 # 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 -1.744476 -1.420364 0.347962 2 6 0 -2.415956 -0.730475 -0.586203 3 6 0 -2.415910 0.731321 -0.585826 4 6 0 -1.744296 1.420688 0.348629 5 1 0 -1.741999 -2.509234 0.367824 6 1 0 -2.991142 -1.222296 -1.367251 7 1 0 -2.991145 1.223581 -1.366562 8 1 0 -1.741744 2.509547 0.369046 9 6 0 -0.941027 -0.771503 1.434601 10 1 0 0.108346 -1.135367 1.351249 11 1 0 -1.309774 -1.138288 2.415113 12 6 0 -0.940734 0.771216 1.434818 13 1 0 0.108748 1.134717 1.351189 14 1 0 -1.308980 1.137858 2.415568 15 6 0 2.715795 -0.000307 0.347796 16 6 0 1.153016 0.672186 -1.186675 17 6 0 1.152895 -0.672236 -1.186798 18 1 0 2.496779 -0.000388 1.422793 19 1 0 0.623005 1.449063 -1.693921 20 1 0 0.622746 -1.448924 -1.694188 21 1 0 3.777352 -0.000375 0.067835 22 8 0 2.080250 -1.166318 -0.252902 23 8 0 2.080456 1.165930 -0.252684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341453 0.000000 3 C 2.439782 1.461796 0.000000 4 C 2.841052 2.439782 1.341453 0.000000 5 H 1.089054 2.127997 3.444533 3.929970 0.000000 6 H 2.129638 1.087549 2.181315 3.388839 2.495406 7 H 3.388838 2.181315 1.087549 2.129638 4.301438 8 H 3.929969 3.444533 2.127996 1.089054 5.018782 9 C 1.499112 2.502149 2.918199 2.574933 2.190726 10 H 2.126207 3.207765 3.688991 3.312242 2.505676 11 H 2.131114 3.224569 3.704674 3.317758 2.501541 12 C 2.574934 2.918199 2.502147 1.499111 3.541448 13 H 3.312000 3.688707 3.207593 2.126189 4.203647 14 H 3.318004 3.704955 3.224737 2.131134 4.205002 15 C 4.680874 5.266912 5.267004 4.680987 5.115374 16 C 3.889645 3.881441 3.619634 3.363306 4.573731 17 C 3.363026 3.619503 3.881690 3.889934 3.764548 18 H 4.599983 5.357617 5.357655 4.600001 5.037312 19 H 4.243568 3.900347 3.313312 3.126808 5.050956 20 H 3.126488 3.313232 3.900688 4.243896 3.311822 21 H 5.708364 6.270396 6.270498 5.708490 6.070223 22 O 3.879962 4.529560 4.891557 4.656350 4.098574 23 O 4.656157 4.891350 4.529589 3.880104 5.338823 6 7 8 9 10 6 H 0.000000 7 H 2.445877 0.000000 8 H 4.301439 2.495405 0.000000 9 C 3.500937 4.003730 3.541447 0.000000 10 H 4.123666 4.749523 4.203921 1.113790 0.000000 11 H 4.140088 4.765133 4.204722 1.109913 1.772817 12 C 4.003730 3.500935 2.190727 1.542719 2.177753 13 H 4.749183 4.123518 2.505810 2.177765 2.270084 14 H 4.765470 4.140233 2.501413 2.177921 2.882558 15 C 6.083072 6.083263 5.115611 3.892074 3.015638 16 C 4.560231 4.184550 3.765076 3.652444 3.286281 17 C 4.184277 4.560648 4.574203 3.356501 2.783389 18 H 6.276518 6.276616 5.037384 3.523247 2.645356 19 H 4.506099 3.635943 3.312476 4.143038 4.027060 20 H 3.635716 4.506643 5.051459 3.562809 3.104450 21 H 7.026028 7.026244 6.070490 4.972504 4.049317 22 O 5.192679 5.715846 5.339142 3.483054 2.542177 23 O 5.715504 5.192801 4.098911 3.966099 3.428963 11 12 13 14 15 11 H 0.000000 12 C 2.177928 0.000000 13 H 2.882826 1.113794 0.000000 14 H 2.276145 1.109911 1.772813 0.000000 15 C 4.666263 3.891923 3.015257 4.665825 0.000000 16 C 4.723984 3.356459 2.783017 4.387987 2.291097 17 C 4.388132 3.652356 3.285833 4.723802 2.291096 18 H 4.095041 3.523068 2.645049 4.094510 1.097082 19 H 5.226297 3.562831 3.104186 4.551628 3.263288 20 H 4.551645 4.142966 4.026626 5.226193 3.263287 21 H 5.716940 4.972356 4.048961 5.716485 1.097853 22 O 4.314087 3.965952 3.428511 4.890485 1.457511 23 O 4.890830 3.482966 2.541853 4.313773 1.457512 16 17 18 19 20 16 C 0.000000 17 C 1.344422 0.000000 18 H 3.011209 3.011207 0.000000 19 H 1.068526 2.244519 3.914824 0.000000 20 H 2.244519 1.068526 3.914822 2.897987 0.000000 21 H 2.985511 2.985510 1.864344 3.892886 3.892885 22 O 2.260928 1.405797 2.083470 3.322697 2.069176 23 O 1.405798 2.260927 2.083470 2.069177 3.322697 21 22 23 21 H 0.000000 22 O 2.083855 0.000000 23 O 2.083856 2.332248 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8406782 0.7571816 0.7189579 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7884722523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000199 0.000000 -0.000168 Rot= 1.000000 0.000000 -0.000092 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585502921028E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.81D-04 Max=5.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.15D-05 Max=1.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.84D-08 Max=5.70D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.16D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116047 0.000020665 -0.000020648 2 6 -0.000177710 -0.000014526 0.000069576 3 6 -0.000178014 0.000014531 0.000069704 4 6 -0.000116324 -0.000020548 -0.000020281 5 1 -0.000008740 0.000002084 -0.000001200 6 1 -0.000013914 0.000003023 0.000018976 7 1 -0.000013916 -0.000003079 0.000019072 8 1 -0.000008788 -0.000002074 -0.000001137 9 6 -0.000027563 -0.000006548 -0.000082064 10 1 -0.000013907 0.000001503 -0.000012072 11 1 0.000007751 0.000002209 -0.000015134 12 6 -0.000027503 0.000006887 -0.000082218 13 1 -0.000014060 -0.000001526 -0.000012124 14 1 0.000007849 -0.000002210 -0.000015284 15 6 0.000152899 -0.000000067 -0.000028737 16 6 0.000087853 0.000000562 0.000053207 17 6 0.000087866 -0.000000693 0.000053191 18 1 0.000017846 -0.000000007 -0.000005965 19 1 0.000007033 -0.000001192 0.000007732 20 1 0.000007032 0.000001179 0.000007731 21 1 0.000006972 -0.000000002 -0.000005338 22 8 0.000166708 0.000003702 0.000001478 23 8 0.000166680 -0.000003873 0.000001533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178014 RMS 0.000056635 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 = 0.000000010 at pt 28 Maximum DWI gradient std dev = 0.037933919 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 12.88491 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001377 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.097129 -1.350997 0.113700 2 6 0 -2.045064 -0.697110 -0.686000 3 6 0 -2.044912 0.697824 -0.685585 4 6 0 -1.096811 1.351128 0.114320 5 1 0 -0.954074 -2.427714 0.025884 6 1 0 -2.645347 -1.250304 -1.401422 7 1 0 -2.645232 1.251553 -1.400581 8 1 0 -0.953509 2.427839 0.026882 9 6 0 -0.723792 -0.770867 1.454776 10 1 0 0.266784 -1.160877 1.765351 11 1 0 -1.445224 -1.142772 2.211142 12 6 0 -0.722588 0.770339 1.454819 13 1 0 0.269130 1.158801 1.763826 14 1 0 -1.442138 1.143388 2.212386 15 6 0 2.340639 -0.000162 0.378016 16 6 0 0.595046 0.707639 -0.966859 17 6 0 0.594918 -0.707584 -0.966950 18 1 0 2.198345 -0.000229 1.466392 19 1 0 0.364204 1.410011 -1.747303 20 1 0 0.364673 -1.409649 -1.747920 21 1 0 3.382633 -0.000157 0.031048 22 8 0 1.677410 -1.164759 -0.179937 23 8 0 1.677495 1.164608 -0.179779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402022 0.000000 3 C 2.394748 1.394935 0.000000 4 C 2.702125 2.394781 1.401980 0.000000 5 H 1.089723 2.166109 3.386016 3.782571 0.000000 6 H 2.168574 1.085446 2.160590 3.385689 2.506771 7 H 3.385695 2.160582 1.085457 2.168513 4.293229 8 H 3.782560 3.386000 2.166038 1.089719 4.855553 9 C 1.508117 2.516767 2.912654 2.537484 2.199978 10 H 2.150432 3.401300 3.847830 3.300828 2.474088 11 H 2.136303 2.991964 3.484028 3.276826 2.582180 12 C 2.537508 2.912980 2.516968 1.508077 3.510410 13 H 3.299798 3.847278 3.401015 2.150269 4.168903 14 H 3.278029 3.485913 2.993342 2.136419 4.215657 15 C 3.703089 4.566427 4.566343 3.702916 4.107570 16 C 2.875594 3.003728 2.654918 2.108413 3.635347 17 C 2.108271 2.654910 3.003838 2.875655 2.518718 18 H 3.809790 4.808841 4.808692 3.809504 4.231488 19 H 3.636205 3.372076 2.727324 2.367208 4.428338 20 H 2.367685 2.728042 3.372847 3.636724 2.433501 21 H 4.679730 5.519039 5.518966 4.679565 4.969918 22 O 2.796243 3.785711 4.192920 3.756671 2.926111 23 O 3.756719 4.192816 3.785505 2.796080 4.457828 6 7 8 9 10 6 H 0.000000 7 H 2.501857 0.000000 8 H 4.293146 2.506636 0.000000 9 C 3.475644 3.991888 3.510466 0.000000 10 H 4.303133 4.931813 4.170164 1.108967 0.000000 11 H 3.808212 4.496371 4.214503 1.109444 1.769189 12 C 3.992257 3.475835 2.199917 1.541206 2.192004 13 H 4.931203 4.302973 2.474324 2.192037 2.319679 14 H 4.498565 3.809549 2.581666 2.180451 2.903428 15 C 5.439606 5.439587 4.107297 3.338284 2.751877 16 C 3.810844 3.314114 2.518854 3.128838 3.326271 17 C 3.314005 3.811145 3.635410 2.758216 2.789016 18 H 5.766142 5.765998 4.231062 3.022070 2.273193 19 H 4.031663 3.033485 2.433119 4.024086 4.354043 20 H 3.034085 4.032637 4.428750 3.442391 3.523427 21 H 6.320710 6.320719 4.969638 4.414037 3.750145 22 O 4.492836 5.100369 4.457719 2.931417 2.402919 23 O 5.100116 4.492648 2.925857 3.490561 3.343877 11 12 13 14 15 11 H 0.000000 12 C 2.180418 0.000000 13 H 2.904538 1.109005 0.000000 14 H 2.286163 1.109426 1.769147 0.000000 15 C 4.358746 3.337145 2.748602 4.356836 0.000000 16 C 4.205522 2.757646 2.786828 3.800999 2.314469 17 C 3.801557 3.128105 3.323653 4.205220 2.314502 18 H 3.890457 3.020887 2.270174 3.888121 1.097638 19 H 5.045792 3.441494 3.521388 4.360400 3.226742 20 H 4.361321 4.023930 4.351830 5.046443 3.226561 21 H 5.419095 4.412893 3.746946 5.417043 1.098243 22 O 3.933012 3.489559 3.340718 4.558764 1.451712 23 O 4.559812 2.930488 2.400235 3.931287 1.451753 16 17 18 19 20 16 C 0.000000 17 C 1.415223 0.000000 18 H 2.998726 2.998747 0.000000 19 H 1.075038 2.268565 3.959884 0.000000 20 H 2.268487 1.075091 3.959876 2.819660 0.000000 21 H 3.044246 3.044307 1.860847 3.776508 3.776172 22 O 2.301441 1.414280 2.082763 3.287945 2.059568 23 O 1.414219 2.301460 2.082789 2.059633 3.287760 21 22 23 21 H 0.000000 22 O 2.075716 0.000000 23 O 2.075722 2.329367 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9036359 1.1010262 1.0259582 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5254710936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= 0.013022 -0.000001 -0.004460 Rot= 0.999988 0.000003 0.004851 0.000004 Ang= 0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.669893869383E-02 A.U. after 18 cycles NFock= 17 Conv=0.23D-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=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.17D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=8.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.39D-04 Max=2.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.56D-05 Max=5.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.47D-06 Max=1.69D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.49D-07 Max=4.47D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=9.94D-08 Max=1.26D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.73D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=1.99D-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 0.015036967 0.002748337 -0.005198760 2 6 -0.002442302 0.005234127 -0.002771186 3 6 -0.002474706 -0.005240349 -0.002772528 4 6 0.015037040 -0.002736830 -0.005192463 5 1 -0.000063752 0.000074624 -0.000031302 6 1 -0.000578750 -0.000176515 0.000664679 7 1 -0.000576772 0.000174747 0.000662741 8 1 -0.000069219 -0.000066496 -0.000026463 9 6 -0.000549644 -0.000124132 0.000731499 10 1 -0.000054567 0.000041641 0.000212048 11 1 -0.000125146 -0.000050354 -0.000122073 12 6 -0.000563739 0.000123204 0.000752341 13 1 -0.000065149 -0.000037832 0.000231638 14 1 -0.000132998 0.000046993 -0.000126722 15 6 -0.000794302 -0.000003466 -0.000468655 16 6 -0.011900902 0.007599706 0.008285360 17 6 -0.011888985 -0.007614297 0.008282650 18 1 -0.000013202 0.000000665 -0.000027431 19 1 0.001259158 -0.000753895 -0.000874907 20 1 0.001232176 0.000760763 -0.000844877 21 1 -0.000077178 -0.000000465 -0.000053697 22 8 -0.000107614 0.000432903 -0.000654645 23 8 -0.000086415 -0.000433082 -0.000657246 ------------------------------------------------------------------- Cartesian Forces: Max 0.015037040 RMS 0.004084143 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 = 0.000015573 at pt 45 Maximum DWI gradient std dev = 0.024839354 at pt 30 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 = 0.25775 NET REACTION COORDINATE UP TO THIS POINT = 0.25775 # 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 -1.080298 -1.347835 0.107722 2 6 0 -2.047736 -0.691289 -0.689025 3 6 0 -2.047607 0.692003 -0.688606 4 6 0 -1.079980 1.347977 0.108341 5 1 0 -0.955216 -2.427350 0.025671 6 1 0 -2.653641 -1.253120 -1.392765 7 1 0 -2.653517 1.254351 -1.391940 8 1 0 -0.954704 2.427506 0.026711 9 6 0 -0.724448 -0.771004 1.455632 10 1 0 0.266236 -1.160238 1.768283 11 1 0 -1.446832 -1.143488 2.209714 12 6 0 -0.723271 0.770476 1.455699 13 1 0 0.268468 1.158215 1.766967 14 1 0 -1.443884 1.144050 2.210912 15 6 0 2.339741 -0.000164 0.377477 16 6 0 0.581709 0.715857 -0.957344 17 6 0 0.581590 -0.715803 -0.957430 18 1 0 2.198208 -0.000225 1.466030 19 1 0 0.380549 1.402087 -1.761619 20 1 0 0.380732 -1.401761 -1.762023 21 1 0 3.381702 -0.000168 0.030300 22 8 0 1.677382 -1.164412 -0.180474 23 8 0 1.677484 1.164258 -0.180319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414848 0.000000 3 C 2.393902 1.383292 0.000000 4 C 2.695812 2.393940 1.414825 0.000000 5 H 1.089830 2.172164 3.381401 3.778292 0.000000 6 H 2.176199 1.085369 2.155601 3.390491 2.505080 7 H 3.390484 2.155592 1.085376 2.176150 4.295203 8 H 3.778299 3.381402 2.172116 1.089836 4.854856 9 C 1.508717 2.521309 2.913571 2.536075 2.200347 10 H 2.146115 3.407747 3.849801 3.295276 2.476735 11 H 2.143472 2.994704 3.482846 3.279900 2.580704 12 C 2.536090 2.913898 2.521521 1.508682 3.510679 13 H 3.294321 3.849333 3.407550 2.146010 4.169627 14 H 3.281021 3.484644 2.996003 2.143552 4.215326 15 C 3.685871 4.567825 4.567762 3.685703 4.107522 16 C 2.855776 2.994334 2.643121 2.072793 3.634309 17 C 2.072651 2.643103 2.994471 2.855848 2.501530 18 H 3.796005 4.811431 4.811297 3.795719 4.231980 19 H 3.631884 3.380717 2.748002 2.373357 4.432072 20 H 2.373492 2.748372 3.381257 3.632216 2.456103 21 H 4.661721 5.520314 5.520265 4.661565 4.969919 22 O 2.778758 3.789323 4.192853 3.741464 2.927128 23 O 3.741516 4.192744 3.789153 2.778612 4.457936 6 7 8 9 10 6 H 0.000000 7 H 2.507471 0.000000 8 H 4.295149 2.504961 0.000000 9 C 3.473843 3.991496 3.510741 0.000000 10 H 4.304246 4.933782 4.170812 1.109373 0.000000 11 H 3.800823 4.491952 4.214225 1.108703 1.769109 12 C 3.991868 3.474051 2.200299 1.541480 2.191915 13 H 4.933271 4.304176 2.477043 2.191962 2.318455 14 H 4.494043 3.802094 2.580173 2.180704 2.903477 15 C 5.444035 5.444012 4.107308 3.338542 2.753095 16 C 3.812341 3.308404 2.501734 3.120778 3.323898 17 C 3.308314 3.812640 3.634435 2.744385 2.779654 18 H 5.769133 5.768985 4.231592 3.022602 2.273654 19 H 4.048763 3.060072 2.456116 4.036589 4.363345 20 H 3.060370 4.049513 4.432408 3.460142 3.540410 21 H 6.326165 6.326172 4.969711 4.414321 3.751330 22 O 4.498364 5.106344 4.457877 2.932644 2.406035 23 O 5.106113 4.498190 2.926955 3.491540 3.345438 11 12 13 14 15 11 H 0.000000 12 C 2.180674 0.000000 13 H 2.904500 1.109403 0.000000 14 H 2.287541 1.108688 1.769022 0.000000 15 C 4.359176 3.337437 2.750035 4.357353 0.000000 16 C 4.195521 2.743853 2.777710 3.784736 2.320584 17 C 3.785262 3.120076 3.321494 4.195234 2.320605 18 H 3.891842 3.021444 2.270780 3.889608 1.097715 19 H 5.058731 3.459549 3.538779 4.379057 3.221874 20 H 4.379656 4.036232 4.361175 5.059110 3.221746 21 H 5.419573 4.413214 3.748344 5.417618 1.098278 22 O 3.933719 3.490556 3.342477 4.559608 1.451034 23 O 4.560625 2.931764 2.403598 3.932090 1.451068 16 17 18 19 20 16 C 0.000000 17 C 1.431660 0.000000 18 H 2.999765 2.999777 0.000000 19 H 1.076213 2.274334 3.960819 0.000000 20 H 2.274248 1.076221 3.960789 2.803847 0.000000 21 H 3.054193 3.054238 1.860639 3.766194 3.765994 22 O 2.310722 1.416217 2.082682 3.281571 2.058867 23 O 1.416177 2.310739 2.082700 2.058911 3.281434 21 22 23 21 H 0.000000 22 O 2.074752 0.000000 23 O 2.074755 2.328670 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9065447 1.1037978 1.0282384 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.6451500312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= 0.000089 0.000000 -0.000109 Rot= 1.000000 0.000000 -0.000009 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) = -0.106406786099E-01 A.U. after 15 cycles NFock= 14 Conv=0.89D-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=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.09D-03 Max=3.63D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.30D-04 Max=8.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=2.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.21D-05 Max=5.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.48D-06 Max=8.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.28D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.30D-07 Max=4.66D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=7.89D-08 Max=9.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.41D-08 Max=1.16D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.09D-09 Max=1.52D-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 0.029917166 0.005834718 -0.011165985 2 6 -0.004413218 0.008984418 -0.005142693 3 6 -0.004425927 -0.008981521 -0.005142452 4 6 0.029912896 -0.005829879 -0.011173415 5 1 -0.000149778 0.000120880 -0.000050604 6 1 -0.001234708 -0.000416007 0.001372758 7 1 -0.001233758 0.000414797 0.001371646 8 1 -0.000151040 -0.000120587 -0.000049412 9 6 -0.001089397 -0.000214549 0.001492638 10 1 -0.000102742 0.000109067 0.000491516 11 1 -0.000272481 -0.000130274 -0.000271548 12 6 -0.001116249 0.000215160 0.001515160 13 1 -0.000109284 -0.000106145 0.000502861 14 1 -0.000282002 0.000126199 -0.000273376 15 6 -0.001703293 -0.000000998 -0.001017619 16 6 -0.023921712 0.014294605 0.017007603 17 6 -0.023922979 -0.014288947 0.017014053 18 1 -0.000019775 0.000000156 -0.000054787 19 1 0.002395047 -0.001397174 -0.001838451 20 1 0.002380923 0.001391480 -0.001831348 21 1 -0.000151910 -0.000000959 -0.000120744 22 8 -0.000161715 0.000855043 -0.001315964 23 8 -0.000144065 -0.000859484 -0.001319836 ------------------------------------------------------------------- Cartesian Forces: Max 0.029917166 RMS 0.008110361 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 = 0.000015073 at pt 13 Maximum DWI gradient std dev = 0.011049221 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 0.51545 # 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 -1.063380 -1.344527 0.101319 2 6 0 -2.050169 -0.686391 -0.691876 3 6 0 -2.050046 0.687106 -0.691458 4 6 0 -1.063064 1.344670 0.101934 5 1 0 -0.956135 -2.426745 0.025360 6 1 0 -2.662234 -1.256154 -1.383499 7 1 0 -2.662103 1.257378 -1.382680 8 1 0 -0.955625 2.426903 0.026404 9 6 0 -0.725056 -0.771112 1.456446 10 1 0 0.265536 -1.159473 1.771707 11 1 0 -1.448767 -1.144446 2.207732 12 6 0 -0.723892 0.770585 1.456523 13 1 0 0.267734 1.157466 1.770453 14 1 0 -1.445874 1.144985 2.208922 15 6 0 2.338752 -0.000165 0.376889 16 6 0 0.568205 0.723785 -0.947614 17 6 0 0.568084 -0.723730 -0.947697 18 1 0 2.198093 -0.000225 1.465652 19 1 0 0.396068 1.393274 -1.774528 20 1 0 0.396185 -1.392967 -1.774884 21 1 0 3.380665 -0.000174 0.029436 22 8 0 1.677307 -1.164044 -0.181029 23 8 0 1.677416 1.163889 -0.180876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426904 0.000000 3 C 2.393646 1.373497 0.000000 4 C 2.689198 2.393683 1.426883 0.000000 5 H 1.090168 2.177194 3.377357 3.773708 0.000000 6 H 2.183765 1.085171 2.151733 3.395312 2.503187 7 H 3.395303 2.151723 1.085178 2.183718 4.297170 8 H 3.773713 3.377359 2.177149 1.090172 4.853648 9 C 1.509846 2.525547 2.914703 2.534855 2.200574 10 H 2.142536 3.414021 3.852137 3.289994 2.479554 11 H 2.150704 2.996535 3.481583 3.283116 2.578706 12 C 2.534863 2.915031 2.525763 1.509809 3.510710 13 H 3.289049 3.851694 3.413847 2.142435 4.170105 14 H 3.284199 3.483352 2.997813 2.150771 4.214860 15 C 3.668480 4.569003 4.568944 3.668315 4.107085 16 C 2.835533 2.984943 2.631008 2.036686 3.632648 17 C 2.036541 2.630987 2.985083 2.835604 2.484019 18 H 3.782296 4.813885 4.813755 3.782012 4.232210 19 H 3.625513 3.388395 2.766801 2.377507 4.434027 20 H 2.377565 2.767093 3.388888 3.625812 2.477568 21 H 4.643489 5.521336 5.521292 4.643339 4.969517 22 O 2.761097 3.792518 4.192905 3.726036 2.927803 23 O 3.726090 4.192797 3.792359 2.760959 4.457665 6 7 8 9 10 6 H 0.000000 7 H 2.513532 0.000000 8 H 4.297121 2.503073 0.000000 9 C 3.471773 3.990935 3.510767 0.000000 10 H 4.305405 4.935828 4.171260 1.109724 0.000000 11 H 3.792350 4.486869 4.213776 1.107956 1.768949 12 C 3.991311 3.471989 2.200530 1.541698 2.191674 13 H 4.935351 4.305366 2.479876 2.191722 2.316940 14 H 4.488930 3.793606 2.578185 2.181107 2.903551 15 C 5.448516 5.448490 4.106874 3.338670 2.754584 16 C 3.813908 3.302862 2.484226 3.112354 3.321593 17 C 3.302780 3.814198 3.632774 2.730267 2.770662 18 H 5.772157 5.772007 4.231823 3.023104 2.274270 19 H 4.065167 3.086167 2.477664 4.047305 4.371423 20 H 3.086393 4.065867 4.434347 3.476403 3.556669 21 H 6.331706 6.331710 4.969319 4.414482 3.752801 22 O 4.504002 5.112507 4.457607 2.933781 2.409626 23 O 5.112286 4.503831 2.927640 3.492409 3.347237 11 12 13 14 15 11 H 0.000000 12 C 2.181078 0.000000 13 H 2.904546 1.109753 0.000000 14 H 2.289433 1.107942 1.768859 0.000000 15 C 4.359663 3.337582 2.751589 4.357878 0.000000 16 C 4.185053 2.729758 2.768799 3.767976 2.326638 17 C 3.768478 3.111664 3.319254 4.184778 2.326658 18 H 3.893523 3.021958 2.271439 3.891330 1.097811 19 H 5.069697 3.475880 3.555132 4.395710 3.216253 20 H 4.396230 4.046915 4.369282 5.070019 3.216146 21 H 5.420125 4.413393 3.749881 5.418213 1.098321 22 O 3.934324 3.491436 3.344336 4.560454 1.450309 23 O 4.561455 2.932924 2.407266 3.932738 1.450340 16 17 18 19 20 16 C 0.000000 17 C 1.447515 0.000000 18 H 3.000762 3.000773 0.000000 19 H 1.077791 2.279241 3.960795 0.000000 20 H 2.279168 1.077806 3.960767 2.786241 0.000000 21 H 3.064094 3.064137 1.860428 3.755502 3.755339 22 O 2.319839 1.418460 2.082607 3.274245 2.057681 23 O 1.418424 2.319856 2.082623 2.057716 3.274130 21 22 23 21 H 0.000000 22 O 2.073721 0.000000 23 O 2.073724 2.327932 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9096369 1.1067001 1.0305464 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.7808708445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= 0.000061 0.000000 -0.000071 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.168435117392E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-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=1.21D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.96D-03 Max=3.29D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.71D-04 Max=7.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.88D-05 Max=1.74D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.69D-05 Max=4.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.83D-06 Max=4.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.08D-07 Max=1.17D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=2.13D-07 Max=2.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=3.07D-08 Max=5.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.70D-09 Max=7.89D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.040970174 0.008422365 -0.016342179 2 6 -0.005343023 0.010201035 -0.006522407 3 6 -0.005353062 -0.010196554 -0.006524033 4 6 0.040963733 -0.008419839 -0.016354258 5 1 -0.000136370 0.000188281 -0.000091391 6 1 -0.001750968 -0.000626059 0.001982833 7 1 -0.001749644 0.000624646 0.001981832 8 1 -0.000136223 -0.000188199 -0.000091150 9 6 -0.001344049 -0.000225664 0.001877096 10 1 -0.000160566 0.000171639 0.000766974 11 1 -0.000439772 -0.000226684 -0.000489303 12 6 -0.001373302 0.000226074 0.001901851 13 1 -0.000166196 -0.000169170 0.000777279 14 1 -0.000449242 0.000222627 -0.000490124 15 6 -0.002561728 -0.000000967 -0.001513701 16 6 -0.033042880 0.018552874 0.023846367 17 6 -0.033048110 -0.018548049 0.023848407 18 1 -0.000024329 0.000000136 -0.000079343 19 1 0.003064562 -0.001985009 -0.002308852 20 1 0.003054353 0.001981975 -0.002300897 21 1 -0.000222705 -0.000000999 -0.000187152 22 8 -0.000384283 0.001219024 -0.001841900 23 8 -0.000366370 -0.001223484 -0.001845952 ------------------------------------------------------------------- Cartesian Forces: Max 0.040970174 RMS 0.011084168 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 = 0.000017975 at pt 19 Maximum DWI gradient std dev = 0.006532356 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 0.77315 # 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 -1.046415 -1.340957 0.094363 2 6 0 -2.052232 -0.682489 -0.694463 3 6 0 -2.052112 0.683206 -0.694046 4 6 0 -1.046102 1.341101 0.094972 5 1 0 -0.956497 -2.425807 0.024807 6 1 0 -2.671045 -1.259419 -1.373561 7 1 0 -2.670908 1.260635 -1.372746 8 1 0 -0.955985 2.425964 0.025850 9 6 0 -0.725570 -0.771189 1.457165 10 1 0 0.264668 -1.158604 1.775719 11 1 0 -1.451149 -1.145687 2.204960 12 6 0 -0.724417 0.770661 1.457252 13 1 0 0.266842 1.156607 1.774511 14 1 0 -1.448298 1.146208 2.206148 15 6 0 2.337640 -0.000165 0.376239 16 6 0 0.554488 0.731213 -0.937591 17 6 0 0.554365 -0.731155 -0.937674 18 1 0 2.197972 -0.000224 1.465242 19 1 0 0.410439 1.383667 -1.785732 20 1 0 0.410514 -1.383371 -1.786053 21 1 0 3.379513 -0.000178 0.028460 22 8 0 1.677146 -1.163655 -0.181608 23 8 0 1.677260 1.163499 -0.181455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437878 0.000000 3 C 2.393795 1.365696 0.000000 4 C 2.682058 2.393830 1.437857 0.000000 5 H 1.090789 2.181087 3.373883 3.768627 0.000000 6 H 2.191089 1.084873 2.149095 3.399960 2.501114 7 H 3.399951 2.149084 1.084880 2.191042 4.299095 8 H 3.768629 3.373884 2.181044 1.090792 4.851771 9 C 1.511558 2.529309 2.915937 2.533787 2.200622 10 H 2.139895 3.420017 3.854799 3.285050 2.482487 11 H 2.157906 2.997083 3.479977 3.286369 2.576132 12 C 2.533788 2.916268 2.529527 1.511519 3.510437 13 H 3.284109 3.854376 3.419859 2.139792 4.170337 14 H 3.287421 3.481726 2.998348 2.157964 4.214191 15 C 3.650892 4.569787 4.569730 3.650728 4.105920 16 C 2.814553 2.975341 2.618393 2.000009 3.629884 17 C 1.999864 2.618371 2.975482 2.814622 2.465951 18 H 3.768676 4.816020 4.815892 3.768396 4.231900 19 H 3.616733 3.394793 2.783269 2.379154 4.433808 20 H 2.379161 2.783509 3.395254 3.617006 2.496919 21 H 4.625027 5.521958 5.521919 4.624881 4.968366 22 O 2.743243 3.795103 4.192954 3.710308 2.927748 23 O 3.710362 4.192847 3.794951 2.743111 4.456718 6 7 8 9 10 6 H 0.000000 7 H 2.520054 0.000000 8 H 4.299050 2.501005 0.000000 9 C 3.469330 3.990118 3.510490 0.000000 10 H 4.306569 4.937931 4.171470 1.110017 0.000000 11 H 3.782445 4.480868 4.213122 1.107209 1.768740 12 C 3.990499 3.469552 2.200582 1.541850 2.191295 13 H 4.937481 4.306556 2.482818 2.191343 2.315212 14 H 4.482908 3.783695 2.575626 2.181678 2.903735 15 C 5.452930 5.452900 4.105708 3.338583 2.756400 16 C 3.815330 3.297397 2.466156 3.103323 3.319255 17 C 3.297321 3.815613 3.630005 2.715711 2.762089 18 H 5.775093 5.774940 4.231510 3.023499 2.275061 19 H 4.080604 3.111333 2.497064 4.055897 4.378165 20 H 3.111514 4.081269 4.434112 3.490547 3.571836 21 H 6.337239 6.337241 4.968170 4.414449 3.754613 22 O 4.509622 5.118747 4.456656 2.934732 2.413762 23 O 5.118535 4.509454 2.927588 3.493091 3.349345 11 12 13 14 15 11 H 0.000000 12 C 2.181649 0.000000 13 H 2.904709 1.110046 0.000000 14 H 2.291896 1.107196 1.768650 0.000000 15 C 4.360202 3.337508 2.753451 4.358448 0.000000 16 C 4.173842 2.715221 2.760289 3.750529 2.332530 17 C 3.751009 3.102645 3.316966 4.173579 2.332549 18 H 3.895555 3.022364 2.272260 3.893396 1.097923 19 H 5.078264 3.490075 3.570365 4.409807 3.209862 20 H 4.410268 4.055485 4.376043 5.078545 3.209764 21 H 5.420759 4.413376 3.751741 5.418882 1.098385 22 O 3.934750 3.492127 3.346487 4.561277 1.449536 23 O 4.562265 2.933895 2.411458 3.933200 1.449565 16 17 18 19 20 16 C 0.000000 17 C 1.462368 0.000000 18 H 3.001607 3.001618 0.000000 19 H 1.079718 2.283066 3.959705 0.000000 20 H 2.282999 1.079734 3.959675 2.767038 0.000000 21 H 3.073915 3.073956 1.860210 3.744559 3.744414 22 O 2.328604 1.421032 2.082534 3.265978 2.055937 23 O 1.420996 2.328621 2.082548 2.055970 3.265873 21 22 23 21 H 0.000000 22 O 2.072646 0.000000 23 O 2.072649 2.327154 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9131096 1.1098186 1.0329527 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.9426940905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= 0.000028 0.000000 -0.000029 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.245805764498E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=6.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.32D-05 Max=1.42D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.20D-05 Max=3.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.20D-06 Max=4.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.37D-07 Max=8.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.77D-07 Max=1.82D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.92D-08 Max=2.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.10D-09 Max=5.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.047977268 0.010491549 -0.020496986 2 6 -0.005245368 0.009501929 -0.006916890 3 6 -0.005254045 -0.009497255 -0.006919459 4 6 0.047970792 -0.010489987 -0.020512881 5 1 -0.000009270 0.000290758 -0.000165488 6 1 -0.002089464 -0.000784991 0.002464583 7 1 -0.002087995 0.000783419 0.002463617 8 1 -0.000008359 -0.000290855 -0.000165793 9 6 -0.001293017 -0.000174595 0.001866124 10 1 -0.000230708 0.000216271 0.001030196 11 1 -0.000623370 -0.000327977 -0.000766906 12 6 -0.001323483 0.000174857 0.001892757 13 1 -0.000235786 -0.000214198 0.001040267 14 1 -0.000632881 0.000324075 -0.000767025 15 6 -0.003337982 -0.000000963 -0.001933017 16 6 -0.039078949 0.020280042 0.028654016 17 6 -0.039084867 -0.020274331 0.028654091 18 1 -0.000031473 0.000000129 -0.000101193 19 1 0.003259498 -0.002450720 -0.002313085 20 1 0.003251120 0.002448167 -0.002306056 21 1 -0.000287196 -0.000001002 -0.000244524 22 8 -0.000811400 0.001496207 -0.002226054 23 8 -0.000793067 -0.001500531 -0.002230296 ------------------------------------------------------------------- Cartesian Forces: Max 0.047977268 RMS 0.012980802 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 = 0.000015279 at pt 45 Maximum DWI gradient std dev = 0.004539672 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 1.03084 # 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 -1.029444 -1.337138 0.086897 2 6 0 -2.053906 -0.679455 -0.696778 3 6 0 -2.053789 0.680174 -0.696362 4 6 0 -1.029133 1.337282 0.087500 5 1 0 -0.956135 -2.424502 0.023955 6 1 0 -2.679964 -1.262875 -1.362961 7 1 0 -2.679820 1.264085 -1.362150 8 1 0 -0.955619 2.424659 0.024997 9 6 0 -0.725972 -0.771234 1.457750 10 1 0 0.263594 -1.157690 1.780331 11 1 0 -1.454036 -1.147192 2.201292 12 6 0 -0.724830 0.770706 1.457847 13 1 0 0.265749 1.155700 1.779164 14 1 0 -1.451224 1.147698 2.202481 15 6 0 2.336398 -0.000165 0.375528 16 6 0 0.540616 0.738100 -0.927297 17 6 0 0.540491 -0.738040 -0.927381 18 1 0 2.197825 -0.000224 1.464796 19 1 0 0.423331 1.373433 -1.795037 20 1 0 0.423375 -1.373147 -1.795330 21 1 0 3.378237 -0.000182 0.027379 22 8 0 1.676873 -1.163249 -0.182206 23 8 0 1.676991 1.163092 -0.182055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447831 0.000000 3 C 2.394227 1.359629 0.000000 4 C 2.674420 2.394260 1.447809 0.000000 5 H 1.091649 2.183974 3.370862 3.763029 0.000000 6 H 2.198140 1.084494 2.147530 3.404394 2.498899 7 H 3.404385 2.147519 1.084500 2.198093 4.300936 8 H 3.763030 3.370863 2.183933 1.091650 4.849161 9 C 1.513797 2.532553 2.917170 2.532850 2.200464 10 H 2.138193 3.425724 3.857722 3.280503 2.485440 11 H 2.164954 2.996237 3.477840 3.289570 2.572980 12 C 2.532844 2.917502 2.532774 1.513756 3.509830 13 H 3.279563 3.857315 3.425581 2.138087 4.170325 14 H 3.290593 3.479572 2.997492 2.165005 4.213277 15 C 3.633139 4.570125 4.570071 3.632977 4.103875 16 C 2.792900 2.965492 2.605306 1.962892 3.625906 17 C 1.962746 2.605284 2.965634 2.792967 2.447260 18 H 3.755158 4.817777 4.817651 3.754880 4.230912 19 H 3.605472 3.399592 2.797109 2.378005 4.431250 20 H 2.377974 2.797311 3.400029 3.605726 2.513602 21 H 4.606370 5.522136 5.522100 4.606228 4.966299 22 O 2.725216 3.797045 4.192899 3.694301 2.926772 23 O 3.694357 4.192793 3.796899 2.725089 4.454955 6 7 8 9 10 6 H 0.000000 7 H 2.526960 0.000000 8 H 4.300895 2.498795 0.000000 9 C 3.466440 3.988970 3.509879 0.000000 10 H 4.307654 4.940027 4.171439 1.110247 0.000000 11 H 3.770966 4.473805 4.212221 1.106470 1.768494 12 C 3.989355 3.466669 2.200428 1.541940 2.190819 13 H 4.939603 4.307665 2.485779 2.190865 2.313391 14 H 4.475829 3.772213 2.572487 2.182410 2.904070 15 C 5.457166 5.457133 4.103659 3.338242 2.758596 16 C 3.816521 3.291955 2.447461 3.093668 3.316928 17 C 3.291885 3.816796 3.626021 2.700718 2.753994 18 H 5.777830 5.777675 4.230518 3.023755 2.276080 19 H 4.094783 3.135108 2.513782 4.062157 4.383532 20 H 3.135254 4.095419 4.431540 3.502261 3.585709 21 H 6.342652 6.342651 4.966101 4.414183 3.756816 22 O 4.515100 5.124938 4.454888 2.935438 2.418458 23 O 5.124735 4.514934 2.926612 3.493538 3.351817 11 12 13 14 15 11 H 0.000000 12 C 2.182381 0.000000 13 H 2.905024 1.110275 0.000000 14 H 2.294893 1.106459 1.768405 0.000000 15 C 4.360788 3.337180 2.755686 4.359062 0.000000 16 C 4.161855 2.700246 2.752249 3.732386 2.338210 17 C 3.732846 3.093002 3.314682 4.161607 2.338229 18 H 3.897955 3.022630 2.273303 3.895826 1.098046 19 H 5.084163 3.501829 3.584292 4.420980 3.202803 20 H 4.421394 4.061729 4.381429 5.084415 3.202712 21 H 5.421475 4.413124 3.753984 5.419630 1.098470 22 O 3.934960 3.492583 3.348995 4.562039 1.448725 23 O 4.563013 2.934619 2.416203 3.933443 1.448752 16 17 18 19 20 16 C 0.000000 17 C 1.476139 0.000000 18 H 3.002261 3.002272 0.000000 19 H 1.081839 2.285798 3.957559 0.000000 20 H 2.285736 1.081856 3.957526 2.746580 0.000000 21 H 3.083595 3.083635 1.859983 3.733562 3.733431 22 O 2.336957 1.423886 2.082459 3.256892 2.053651 23 O 1.423852 2.336974 2.082472 2.053684 3.256796 21 22 23 21 H 0.000000 22 O 2.071543 0.000000 23 O 2.071547 2.326341 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9170260 1.1131749 1.0354776 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.1341418868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000010 0.000000 0.000014 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) = -0.332495765147E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.58D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.81D-05 Max=2.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.65D-06 Max=3.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.10D-07 Max=7.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.34D-07 Max=1.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.09D-08 Max=1.73D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.26D-09 Max=3.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.052001721 0.012076736 -0.023656470 2 6 -0.004510107 0.007973247 -0.006682338 3 6 -0.004517659 -0.007968930 -0.006685237 4 6 0.051996468 -0.012075875 -0.023675669 5 1 0.000193921 0.000405119 -0.000261589 6 1 -0.002282967 -0.000896903 0.002838418 7 1 -0.002281494 0.000895192 0.002837521 8 1 0.000195273 -0.000405312 -0.000262275 9 6 -0.001047451 -0.000095857 0.001556519 10 1 -0.000308964 0.000238033 0.001268138 11 1 -0.000810934 -0.000420153 -0.001072635 12 6 -0.001078713 0.000096104 0.001584554 13 1 -0.000313603 -0.000236261 0.001278280 14 1 -0.000820608 0.000416482 -0.001072243 15 6 -0.004027401 -0.000000959 -0.002272266 16 6 -0.042719776 0.020312408 0.031873980 17 6 -0.042725076 -0.020305742 0.031872464 18 1 -0.000042444 0.000000117 -0.000120063 19 1 0.003112713 -0.002771927 -0.002035300 20 1 0.003105602 0.002769615 -0.002029210 21 1 -0.000344719 -0.000000988 -0.000292116 22 8 -0.001396252 0.001694019 -0.002494036 23 8 -0.001377530 -0.001698165 -0.002498429 ------------------------------------------------------------------- Cartesian Forces: Max 0.052001721 RMS 0.014097994 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 = 0.000010986 at pt 45 Maximum DWI gradient std dev = 0.003257521 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 1.28853 # 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 -1.012496 -1.333098 0.078987 2 6 0 -2.055189 -0.677134 -0.698825 3 6 0 -2.055074 0.677853 -0.698410 4 6 0 -1.012186 1.333242 0.079583 5 1 0 -0.954945 -2.422833 0.022763 6 1 0 -2.688898 -1.266484 -1.351700 7 1 0 -2.688749 1.267688 -1.350892 8 1 0 -0.954422 2.422988 0.023802 9 6 0 -0.726255 -0.771250 1.458169 10 1 0 0.262278 -1.156787 1.785531 11 1 0 -1.457467 -1.148934 2.196660 12 6 0 -0.725123 0.770723 1.458275 13 1 0 0.264415 1.154804 1.784402 14 1 0 -1.454692 1.149426 2.197852 15 6 0 2.335018 -0.000166 0.374762 16 6 0 0.526657 0.744437 -0.916759 17 6 0 0.526530 -0.744375 -0.916843 18 1 0 2.197637 -0.000223 1.464310 19 1 0 0.434511 1.362764 -1.802403 20 1 0 0.434529 -1.362486 -1.802674 21 1 0 3.376827 -0.000186 0.026194 22 8 0 1.676461 -1.162827 -0.182824 23 8 0 1.676584 1.162669 -0.182674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456876 0.000000 3 C 2.394836 1.354987 0.000000 4 C 2.666340 2.394866 1.456854 0.000000 5 H 1.092701 2.186022 3.368179 3.756941 0.000000 6 H 2.204909 1.084051 2.146851 3.408594 2.496575 7 H 3.408587 2.146840 1.084058 2.204863 4.302668 8 H 3.756940 3.368179 2.185983 1.092701 4.845821 9 C 1.516493 2.535261 2.918303 2.532023 2.200095 10 H 2.137388 3.431143 3.860827 3.276394 2.488343 11 H 2.171741 2.993944 3.475013 3.292641 2.569276 12 C 2.532011 2.918637 2.535485 1.516451 3.508890 13 H 3.275454 3.860437 3.431016 2.137278 4.170095 14 H 3.293638 3.476730 2.995191 2.171787 4.212101 15 C 3.615251 4.569988 4.569936 3.615091 4.100863 16 C 2.770677 2.955382 2.591803 1.925468 3.620697 17 C 1.925324 2.591781 2.955525 2.770741 2.427931 18 H 3.741741 4.819117 4.818993 3.741465 4.229169 19 H 3.591814 3.402597 2.808191 2.373958 4.426348 20 H 2.373899 2.808360 3.403015 3.592051 2.527290 21 H 4.587548 5.521839 5.521805 4.587408 4.963212 22 O 2.707032 3.798337 4.192646 3.678048 2.924752 23 O 3.678106 4.192542 3.798197 2.706909 4.452299 6 7 8 9 10 6 H 0.000000 7 H 2.534172 0.000000 8 H 4.302629 2.496476 0.000000 9 C 3.463032 3.987414 3.508936 0.000000 10 H 4.308560 4.942042 4.171191 1.110406 0.000000 11 H 3.757805 4.465562 4.211057 1.105751 1.768223 12 C 3.987804 3.463267 2.200062 1.541973 2.190285 13 H 4.941642 4.308595 2.488689 2.190328 2.311591 14 H 4.467572 3.759051 2.568798 2.183288 2.904585 15 C 5.461133 5.461096 4.100642 3.337625 2.761213 16 C 3.817430 3.286503 2.428124 3.083404 3.314652 17 C 3.286438 3.817698 3.620805 2.685308 2.746405 18 H 5.780273 5.780115 4.228770 3.023850 2.277376 19 H 4.107525 3.157159 2.527495 4.066045 4.387604 20 H 3.157276 4.108137 4.426626 3.511422 3.598222 21 H 6.347844 6.347841 4.963013 4.413657 3.759442 22 O 4.520329 5.130969 4.452225 2.935853 2.423710 23 O 5.130774 4.520165 2.924591 3.493715 3.354693 11 12 13 14 15 11 H 0.000000 12 C 2.183259 0.000000 13 H 2.905519 1.110434 0.000000 14 H 2.298362 1.105740 1.768135 0.000000 15 C 4.361414 3.336576 2.758339 4.359716 0.000000 16 C 4.149094 2.684852 2.744712 3.713564 2.343636 17 C 3.714003 3.082750 3.312448 4.148861 2.343656 18 H 3.900726 3.022735 2.274619 3.898627 1.098175 19 H 5.087309 3.511023 3.596853 4.429067 3.195239 20 H 4.429440 4.065607 4.385522 5.087541 3.195153 21 H 5.422263 4.412612 3.756647 5.420450 1.098573 22 O 3.934926 3.492768 3.351904 4.562702 1.447889 23 O 4.563662 2.935052 2.421501 3.933442 1.447914 16 17 18 19 20 16 C 0.000000 17 C 1.488812 0.000000 18 H 3.002696 3.002707 0.000000 19 H 1.084059 2.287514 3.954461 0.000000 20 H 2.287456 1.084076 3.954427 2.725250 0.000000 21 H 3.093072 3.093110 1.859748 3.722717 3.722598 22 O 2.344859 1.426964 2.082384 3.247166 2.050895 23 O 1.426931 2.344876 2.082395 2.050928 3.247076 21 22 23 21 H 0.000000 22 O 2.070427 0.000000 23 O 2.070431 2.325495 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9214194 1.1167804 1.0381335 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.3571503017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000050 0.000000 0.000055 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.424343020164E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-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=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=2.22D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.17D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.25D-05 Max=9.67D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.20D-06 Max=3.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.91D-07 Max=5.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.48D-08 Max=7.40D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.48D-08 Max=9.52D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.99D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.053950133 0.013189190 -0.025870635 2 6 -0.003465771 0.006324488 -0.006115442 3 6 -0.003472264 -0.006320779 -0.006118429 4 6 0.053946997 -0.013189072 -0.025892671 5 1 0.000434087 0.000512505 -0.000366771 6 1 -0.002368079 -0.000969257 0.003127888 7 1 -0.002366683 0.000967431 0.003127085 8 1 0.000435693 -0.000512760 -0.000367741 9 6 -0.000707842 -0.000012520 0.001044542 10 1 -0.000391465 0.000236964 0.001470494 11 1 -0.000991079 -0.000494474 -0.001380012 12 6 -0.000739672 0.000012893 0.001073515 13 1 -0.000395745 -0.000235394 0.001480826 14 1 -0.001000989 0.000491078 -0.001379267 15 6 -0.004629643 -0.000000968 -0.002533414 16 6 -0.044561811 0.019380433 0.033879074 17 6 -0.044565842 -0.019372850 0.033876118 18 1 -0.000057041 0.000000102 -0.000135906 19 1 0.002752247 -0.002958991 -0.001622995 20 1 0.002746184 0.002956884 -0.001617837 21 1 -0.000395874 -0.000000964 -0.000331283 22 8 -0.002087259 0.001826119 -0.002671304 23 8 -0.002068283 -0.001830059 -0.002675838 ------------------------------------------------------------------- Cartesian Forces: Max 0.053950133 RMS 0.014669955 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 = 0.000007963 at pt 45 Maximum DWI gradient std dev = 0.002425254 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 = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 1.54623 # 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 -0.995590 -1.328875 0.070709 2 6 0 -2.056091 -0.675368 -0.700617 3 6 0 -2.055978 0.676089 -0.700203 4 6 0 -0.995281 1.329020 0.071298 5 1 0 -0.952873 -2.420827 0.021208 6 1 0 -2.697781 -1.270215 -1.339759 7 1 0 -2.697627 1.271412 -1.338954 8 1 0 -0.952344 2.420982 0.022242 9 6 0 -0.726420 -0.771241 1.458398 10 1 0 0.260688 -1.155947 1.791288 11 1 0 -1.461462 -1.150872 2.191028 12 6 0 -0.725298 0.770713 1.458513 13 1 0 0.262810 1.153969 1.790198 14 1 0 -1.458724 1.151352 2.192222 15 6 0 2.333497 -0.000166 0.373943 16 6 0 0.512679 0.750246 -0.906006 17 6 0 0.512551 -0.750182 -0.906091 18 1 0 2.197394 -0.000223 1.463782 19 1 0 0.443854 1.351831 -1.807916 20 1 0 0.443852 -1.351559 -1.808170 21 1 0 3.375272 -0.000190 0.024906 22 8 0 1.675889 -1.162391 -0.183460 23 8 0 1.676017 1.162232 -0.183310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465154 0.000000 3 C 2.395539 1.351457 0.000000 4 C 2.657895 2.395567 1.465132 0.000000 5 H 1.093908 2.187407 3.365734 3.750421 0.000000 6 H 2.211405 1.083564 2.146868 3.412567 2.494162 7 H 3.412561 2.146857 1.083571 2.211360 4.304281 8 H 3.750420 3.365734 2.187370 1.093907 4.841809 9 C 1.519569 2.537432 2.919254 2.531289 2.199530 10 H 2.137412 3.436278 3.864042 3.272748 2.491152 11 H 2.178182 2.990200 3.471376 3.295518 2.565067 12 C 2.531271 2.919589 2.537659 1.519526 3.507644 13 H 3.271809 3.863669 3.436167 2.137300 4.169698 14 H 3.296490 3.473078 2.991439 2.178225 4.210660 15 C 3.597255 4.569361 4.569311 3.597095 4.096859 16 C 2.748016 2.945019 2.577955 1.887867 3.614315 17 C 1.887727 2.577933 2.945162 2.748076 2.407988 18 H 3.728420 4.820019 4.819897 3.728146 4.226645 19 H 3.575950 3.403729 2.816526 2.367082 4.419218 20 H 2.367001 2.816669 3.404130 3.576172 2.537873 21 H 4.568581 5.521046 5.521015 4.568444 4.959066 22 O 2.688702 3.798989 4.192119 3.661581 2.921633 23 O 3.661642 4.192017 3.798855 2.688582 4.448730 6 7 8 9 10 6 H 0.000000 7 H 2.541628 0.000000 8 H 4.304246 2.494068 0.000000 9 C 3.459035 3.985381 3.507687 0.000000 10 H 4.309182 4.943896 4.170778 1.110494 0.000000 11 H 3.742884 4.456045 4.209628 1.105058 1.767942 12 C 3.985775 3.459277 2.199502 1.541955 2.189732 13 H 4.943521 4.309243 2.491503 2.189772 2.309917 14 H 4.458042 3.744128 2.564604 2.184292 2.905298 15 C 5.464756 5.464717 4.096633 3.336719 2.764278 16 C 3.818043 3.281024 2.408173 3.072571 3.312471 17 C 3.280965 3.818305 3.614416 2.669513 2.739331 18 H 5.782340 5.782181 4.226242 3.023770 2.278988 19 H 4.118758 3.177309 2.538097 4.067651 4.390532 20 H 3.177402 4.119349 4.419484 3.518064 3.609420 21 H 6.352735 6.352730 4.958864 4.412855 3.762514 22 O 4.525223 5.136750 4.448650 2.935947 2.429499 23 O 5.136563 4.525062 2.921470 3.493597 3.357997 11 12 13 14 15 11 H 0.000000 12 C 2.184263 0.000000 13 H 2.906213 1.110522 0.000000 14 H 2.302226 1.105047 1.767855 0.000000 15 C 4.362068 3.335682 2.761440 4.360399 0.000000 16 C 4.135589 2.669073 2.737689 3.694094 2.348780 17 C 3.694513 3.071928 3.310308 4.135372 2.348799 18 H 3.903858 3.022664 2.276251 3.901788 1.098305 19 H 5.087760 3.517694 3.608095 4.434084 3.187343 20 H 4.434420 4.067207 4.388474 5.087976 3.187262 21 H 5.423112 4.411824 3.759754 5.421331 1.098690 22 O 3.934628 3.492659 3.355241 4.563231 1.447036 23 O 4.564176 2.935163 2.427335 3.933176 1.447059 16 17 18 19 20 16 C 0.000000 17 C 1.500427 0.000000 18 H 3.002893 3.002904 0.000000 19 H 1.086317 2.288332 3.950565 0.000000 20 H 2.288279 1.086334 3.950530 2.703390 0.000000 21 H 3.102288 3.102324 1.859506 3.712197 3.712087 22 O 2.352299 1.430199 2.082308 3.236986 2.047775 23 O 1.430167 2.352315 2.082318 2.047808 3.236903 21 22 23 21 H 0.000000 22 O 2.069306 0.000000 23 O 2.069310 2.324622 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9262944 1.1206377 1.0409253 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6122203891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000092 0.000000 0.000093 Rot= 1.000000 0.000000 -0.000018 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) = -0.518404499182E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.91D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.86D-04 Max=3.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.51D-05 Max=8.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.28D-05 Max=1.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.36D-07 Max=3.84D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.74D-08 Max=5.55D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.06D-08 Max=7.82D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=1.55D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.054370572 0.013840434 -0.027192937 2 6 -0.002305965 0.004862077 -0.005389505 3 6 -0.002311407 -0.004859074 -0.005392534 4 6 0.054370210 -0.013841222 -0.027217330 5 1 0.000681293 0.000600579 -0.000471274 6 1 -0.002372212 -0.001008987 0.003349272 7 1 -0.002370926 0.001007070 0.003348582 8 1 0.000683040 -0.000600881 -0.000472455 9 6 -0.000341607 0.000063386 0.000409176 10 1 -0.000474964 0.000216086 0.001631895 11 1 -0.001155431 -0.000546759 -0.001670794 12 6 -0.000373844 -0.000062763 0.000438643 13 1 -0.000478965 -0.000214623 0.001642440 14 1 -0.001165608 0.000543661 -0.001669843 15 6 -0.005147027 -0.000000984 -0.002722213 16 6 -0.044988103 0.017926565 0.034897055 17 6 -0.044990497 -0.017918136 0.034892699 18 1 -0.000074647 0.000000081 -0.000148863 19 1 0.002275842 -0.003032198 -0.001172935 20 1 0.002270729 0.003030329 -0.001168681 21 1 -0.000441410 -0.000000932 -0.000363444 22 8 -0.002839078 0.001902431 -0.002776142 23 8 -0.002819996 -0.001906140 -0.002780812 ------------------------------------------------------------------- Cartesian Forces: Max 0.054370572 RMS 0.014830012 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 = 0.000006227 at pt 45 Maximum DWI gradient std dev = 0.001905090 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 = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 1.80393 # 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 -0.978737 -1.324516 0.062142 2 6 0 -2.056627 -0.674023 -0.702170 3 6 0 -2.056515 0.674745 -0.701757 4 6 0 -0.978428 1.324660 0.062723 5 1 0 -0.949905 -2.418532 0.019277 6 1 0 -2.706568 -1.274048 -1.327100 7 1 0 -2.706409 1.275237 -1.326297 8 1 0 -0.949370 2.418686 0.020307 9 6 0 -0.726472 -0.771210 1.458417 10 1 0 0.258794 -1.155214 1.797573 11 1 0 -1.466036 -1.152964 2.184367 12 6 0 -0.725360 0.770683 1.458541 13 1 0 0.260902 1.153242 1.796522 14 1 0 -1.463337 1.153434 2.185565 15 6 0 2.331826 -0.000166 0.373075 16 6 0 0.498744 0.755559 -0.895066 17 6 0 0.498616 -0.755492 -0.895153 18 1 0 2.197080 -0.000223 1.463212 19 1 0 0.451337 1.340763 -1.811741 20 1 0 0.451318 -1.340497 -1.811980 21 1 0 3.373557 -0.000193 0.023508 22 8 0 1.675138 -1.161943 -0.184113 23 8 0 1.675270 1.161783 -0.183965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472806 0.000000 3 C 2.396286 1.348768 0.000000 4 C 2.649176 2.396311 1.472784 0.000000 5 H 1.095235 2.188294 3.363456 3.743553 0.000000 6 H 2.217642 1.083047 2.147420 3.416336 2.491674 7 H 3.416332 2.147409 1.083053 2.217597 4.305788 8 H 3.743551 3.363456 2.188259 1.095233 4.837218 9 C 1.522948 2.539073 2.919957 2.530635 2.198800 10 H 2.138193 3.441138 3.867306 3.269587 2.493845 11 H 2.184201 2.985009 3.466828 3.298144 2.560404 12 C 2.530611 2.920294 2.539304 1.522906 3.506137 13 H 3.268649 3.866950 3.441044 2.138079 4.169200 14 H 3.299091 3.468516 2.986240 2.184242 4.208962 15 C 3.579164 4.568233 4.568184 3.579003 4.091873 16 C 2.725052 2.934422 2.563835 1.850209 3.606863 17 C 1.850075 2.563815 2.934566 2.725109 2.387488 18 H 3.715181 4.820468 4.820347 3.714907 4.223350 19 H 3.558126 3.402998 2.822228 2.357563 4.410034 20 H 2.357466 2.822349 3.403384 3.558335 2.545405 21 H 4.549483 5.519742 5.519713 4.549345 4.953858 22 O 2.670230 3.799015 4.191254 3.644932 2.917402 23 O 3.644997 4.191154 3.798886 2.670112 4.444267 6 7 8 9 10 6 H 0.000000 7 H 2.549285 0.000000 8 H 4.305755 2.491587 0.000000 9 C 3.454378 3.982804 3.506177 0.000000 10 H 4.309416 4.945511 4.170263 1.110511 0.000000 11 H 3.726121 4.445160 4.207943 1.104398 1.767669 12 C 3.983202 3.454628 2.198775 1.541893 2.189197 13 H 4.945162 4.309503 2.494202 2.189232 2.308458 14 H 4.447146 3.727364 2.559955 2.185399 2.906222 15 C 5.467978 5.467937 4.091642 3.335515 2.767814 16 C 3.818374 3.275521 2.387663 3.061219 3.310428 17 C 3.275467 3.818630 3.606956 2.653372 2.732776 18 H 5.783964 5.783802 4.222942 3.023508 2.280956 19 H 4.128495 3.195514 2.545642 4.067136 4.392507 20 H 3.195585 4.129067 4.410290 3.522325 3.619429 21 H 6.357261 6.357255 4.953653 4.411765 3.766050 22 O 4.529717 5.142216 4.444179 2.935696 2.435807 23 O 5.142036 4.529560 2.917236 3.493171 3.361751 11 12 13 14 15 11 H 0.000000 12 C 2.185370 0.000000 13 H 2.907117 1.110539 0.000000 14 H 2.306400 1.104388 1.767584 0.000000 15 C 4.362738 3.334491 2.765010 4.361098 0.000000 16 C 4.121375 2.652947 2.731185 3.674011 2.353612 17 C 3.674410 3.060589 3.308306 4.121175 2.353631 18 H 3.907339 3.022412 2.278237 3.905300 1.098433 19 H 5.085654 3.521981 3.618147 4.436161 3.179269 20 H 4.436463 4.066689 4.390476 5.085859 3.179192 21 H 5.424007 4.410747 3.763325 5.422259 1.098818 22 O 3.934051 3.492241 3.359027 4.563592 1.446175 23 O 4.564522 2.934930 2.433689 3.932633 1.446196 16 17 18 19 20 16 C 0.000000 17 C 1.511050 0.000000 18 H 3.002837 3.002849 0.000000 19 H 1.088579 2.288373 3.946033 0.000000 20 H 2.288325 1.088595 3.945999 2.681260 0.000000 21 H 3.111187 3.111222 1.859259 3.702117 3.702015 22 O 2.359273 1.433522 2.082234 3.226514 2.044399 23 O 1.433491 2.359289 2.082243 2.044432 3.226437 21 22 23 21 H 0.000000 22 O 2.068186 0.000000 23 O 2.068190 2.323725 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9316374 1.1247463 1.0438540 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.8990606488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000135 0.000000 0.000126 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) = -0.612383279444E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-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=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.71D-04 Max=3.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.97D-05 Max=6.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.53D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=3.96D-07 Max=3.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.48D-08 Max=4.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.25D-09 Max=7.98D-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 0.053548866 0.014037285 -0.027664037 2 6 -0.001134274 0.003668715 -0.004593957 3 6 -0.001138628 -0.003666440 -0.004597060 4 6 0.053551712 -0.014039163 -0.027690258 5 1 0.000914146 0.000661638 -0.000567678 6 1 -0.002314155 -0.001021581 0.003511400 7 1 -0.002312978 0.001019598 0.003510832 8 1 0.000915967 -0.000661987 -0.000569020 9 6 0.000008324 0.000126439 -0.000286843 10 1 -0.000556634 0.000179514 0.001750201 11 1 -0.001298204 -0.000575546 -0.001931959 12 6 -0.000024192 -0.000125469 -0.000257299 13 1 -0.000560436 -0.000178068 0.001760923 14 1 -0.001308645 0.000572755 -0.001930937 15 6 -0.005581575 -0.000001004 -0.002845338 16 6 -0.044216704 0.016186272 0.035042058 17 6 -0.044217226 -0.016177079 0.035036308 18 1 -0.000094588 0.000000055 -0.000159108 19 1 0.001754310 -0.003013343 -0.000743942 20 1 0.001750086 0.003011755 -0.000740543 21 1 -0.000481638 -0.000000896 -0.000389550 22 8 -0.003611291 0.001928436 -0.002819701 23 8 -0.003592243 -0.001931887 -0.002824491 ------------------------------------------------------------------- Cartesian Forces: Max 0.053551712 RMS 0.014643702 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= -0.0010561108 Current lowest Hessian eigenvalue = 0.0006210490 Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005344 at pt 67 Maximum DWI gradient std dev = 0.001579417 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 2.06164 # 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 -0.961944 -1.320066 0.053360 2 6 0 -2.056805 -0.672991 -0.703498 3 6 0 -2.056695 0.673713 -0.703086 4 6 0 -0.961633 1.320209 0.053933 5 1 0 -0.946039 -2.416004 0.016961 6 1 0 -2.715240 -1.277973 -1.313648 7 1 0 -2.715078 1.279155 -1.312847 8 1 0 -0.945497 2.416156 0.017986 9 6 0 -0.726420 -0.771160 1.458212 10 1 0 0.256559 -1.154629 1.804369 11 1 0 -1.471213 -1.155170 2.176642 12 6 0 -0.725319 0.770634 1.458345 13 1 0 0.258653 1.152662 1.803359 14 1 0 -1.468554 1.155630 2.177845 15 6 0 2.329992 -0.000167 0.372158 16 6 0 0.484913 0.760410 -0.883968 17 6 0 0.484785 -0.760340 -0.884057 18 1 0 2.196680 -0.000222 1.462596 19 1 0 0.457007 1.329634 -1.814080 20 1 0 0.456974 -1.329374 -1.814307 21 1 0 3.371662 -0.000196 0.021991 22 8 0 1.674187 -1.161484 -0.184785 23 8 0 1.674323 1.161323 -0.184638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479953 0.000000 3 C 2.397050 1.346705 0.000000 4 C 2.640275 2.397071 1.479931 0.000000 5 H 1.096658 2.188825 3.361306 3.736429 0.000000 6 H 2.223630 1.082508 2.148382 3.419936 2.489118 7 H 3.419934 2.148372 1.082513 2.223587 4.307213 8 H 3.736426 3.361306 2.188792 1.096655 4.832160 9 C 1.526558 2.540187 2.920360 2.530050 2.197941 10 H 2.139661 3.445725 3.870569 3.266931 2.496424 11 H 2.189721 2.978359 3.461277 3.300465 2.555334 12 C 2.530020 2.920698 2.540421 1.526516 3.504421 13 H 3.265998 3.870231 3.445649 2.139547 4.168678 14 H 3.301388 3.462951 2.979583 2.189762 4.207019 15 C 3.560984 4.566587 4.566540 3.560822 4.085929 16 C 2.701917 2.923618 2.549511 1.812602 3.598458 17 C 1.812475 2.549493 2.923761 2.701968 2.366499 18 H 3.702005 4.820448 4.820329 3.701731 4.219306 19 H 3.538596 3.400464 2.825463 2.345655 4.398983 20 H 2.345548 2.825566 3.400839 3.538793 2.550050 21 H 4.530252 5.517902 5.517876 4.530114 4.947595 22 O 2.651612 3.798420 4.189996 3.628131 2.912062 23 O 3.628201 4.189898 3.798296 2.651495 4.438943 6 7 8 9 10 6 H 0.000000 7 H 2.557127 0.000000 8 H 4.307183 2.489037 0.000000 9 C 3.448981 3.979613 3.504459 0.000000 10 H 4.309157 4.946813 4.169725 1.110459 0.000000 11 H 3.707400 4.432795 4.206013 1.103777 1.767423 12 C 3.980015 3.449237 2.197921 1.541794 2.188710 13 H 4.946490 4.309271 2.496788 2.188741 2.307292 14 H 4.434768 3.708640 2.554898 2.186585 2.907368 15 C 5.470749 5.470706 4.085692 3.334006 2.771847 16 C 3.818456 3.270011 2.366662 3.049400 3.308575 17 C 3.269962 3.818706 3.598543 2.636922 2.726753 18 H 5.785079 5.784916 4.218893 3.023058 2.283316 19 H 4.136810 3.211838 2.550297 4.064693 4.393735 20 H 3.211891 4.137365 4.399229 3.524401 3.628432 21 H 6.361370 6.361362 4.947387 4.410373 3.770074 22 O 4.533759 5.147318 4.438848 2.935082 2.442632 23 O 5.147145 4.533606 2.911893 3.492423 3.365983 11 12 13 14 15 11 H 0.000000 12 C 2.186557 0.000000 13 H 2.908241 1.110487 0.000000 14 H 2.310801 1.103766 1.767340 0.000000 15 C 4.363411 3.332995 2.769079 4.361802 0.000000 16 C 4.106484 2.636512 2.725212 3.653345 2.358102 17 C 3.653724 3.048783 3.306496 4.106301 2.358119 18 H 3.911165 3.021972 2.280617 3.909158 1.098557 19 H 5.081156 3.524080 3.627193 4.435485 3.171132 20 H 4.435756 4.064247 4.391736 5.081356 3.171060 21 H 5.424936 4.409370 3.767384 5.423221 1.098951 22 O 3.933182 3.491501 3.363291 4.563755 1.445311 23 O 4.564667 2.934334 2.440559 3.931798 1.445331 16 17 18 19 20 16 C 0.000000 17 C 1.520750 0.000000 18 H 3.002510 3.002522 0.000000 19 H 1.090827 2.287729 3.941013 0.000000 20 H 2.287686 1.090843 3.940979 2.659008 0.000000 21 H 3.119712 3.119743 1.859012 3.692535 3.692440 22 O 2.365778 1.436863 2.082160 3.215866 2.040867 23 O 1.436834 2.365793 2.082168 2.040899 3.215794 21 22 23 21 H 0.000000 22 O 2.067067 0.000000 23 O 2.067071 2.322808 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9374266 1.1291076 1.0469205 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.2171707607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000178 0.000000 0.000154 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) = -0.704270721132E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-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=9.85D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=5.51D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.38D-06 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.26D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.62D-07 Max=3.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=5.09D-08 Max=3.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.07D-09 Max=7.38D-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 0.051606690 0.013776454 -0.027303832 2 6 -0.000006729 0.002730927 -0.003771190 3 6 -0.000009895 -0.002729384 -0.003774357 4 6 0.051613004 -0.013779551 -0.027331311 5 1 0.001117425 0.000690562 -0.000649898 6 1 -0.002206376 -0.001010665 0.003617227 7 1 -0.002205306 0.001008659 0.003616768 8 1 0.001119265 -0.000690973 -0.000651336 9 6 0.000313023 0.000174098 -0.000992621 10 1 -0.000634002 0.000131437 0.001824573 11 1 -0.001414916 -0.000580414 -0.002153357 12 6 0.000280342 -0.000172696 -0.000963402 13 1 -0.000637676 -0.000129927 0.001835397 14 1 -0.001425601 0.000577923 -0.002152388 15 6 -0.005932587 -0.000001041 -0.002908274 16 6 -0.042352960 0.014272300 0.034349768 17 6 -0.042351563 -0.014262478 0.034342679 18 1 -0.000116252 0.000000029 -0.000166766 19 1 0.001238114 -0.002921600 -0.000370349 20 1 0.001234745 0.002920369 -0.000367751 21 1 -0.000516346 -0.000000854 -0.000409972 22 8 -0.004365611 0.001905976 -0.002807337 23 8 -0.004346788 -0.001909150 -0.002812269 ------------------------------------------------------------------- Cartesian Forces: Max 0.051613004 RMS 0.014135992 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 = 0.000005090 at pt 29 Maximum DWI gradient std dev = 0.001387377 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 = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 2.31936 # 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 -0.945211 -1.315577 0.044432 2 6 0 -2.056627 -0.672192 -0.704610 3 6 0 -2.056517 0.672914 -0.704199 4 6 0 -0.944897 1.315718 0.044995 5 1 0 -0.941269 -2.413307 0.014251 6 1 0 -2.723803 -1.281996 -1.299282 7 1 0 -2.723637 1.283170 -1.298482 8 1 0 -0.940720 2.413457 0.015270 9 6 0 -0.726274 -0.771095 1.457765 10 1 0 0.253932 -1.154225 1.811685 11 1 0 -1.477039 -1.157450 2.167789 12 6 0 -0.725184 0.770569 1.457908 13 1 0 0.256013 1.152265 1.810718 14 1 0 -1.474422 1.157901 2.168995 15 6 0 2.327972 -0.000167 0.371188 16 6 0 0.471245 0.764825 -0.872735 17 6 0 0.471118 -0.764752 -0.872827 18 1 0 2.196173 -0.000222 1.461926 19 1 0 0.460959 1.318461 -1.815153 20 1 0 0.460913 -1.318204 -1.815371 21 1 0 3.369556 -0.000200 0.020335 22 8 0 1.673010 -1.161017 -0.185478 23 8 0 1.673151 1.160855 -0.185332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486691 0.000000 3 C 2.397821 1.345106 0.000000 4 C 2.631295 2.397840 1.486670 0.000000 5 H 1.098152 2.189124 3.359272 3.729154 0.000000 6 H 2.229369 1.081953 2.149667 3.423406 2.486496 7 H 3.423405 2.149657 1.081958 2.229328 4.308601 8 H 3.729150 3.359271 2.189093 1.098149 4.826764 9 C 1.530328 2.540764 2.920411 2.529527 2.197001 10 H 2.141766 3.450040 3.873795 3.264813 2.498912 11 H 2.194650 2.970197 3.454612 3.302422 2.549892 12 C 2.529493 2.920750 2.541002 1.530289 3.502557 13 H 3.263885 3.873476 3.449982 2.141653 4.168222 14 H 3.303320 3.456270 2.971411 2.194693 4.204842 15 C 3.542711 4.564391 4.564344 3.542545 4.079042 16 C 2.678733 2.912631 2.535041 1.775154 3.589215 17 C 1.775038 2.535026 2.912775 2.678778 2.345097 18 H 3.688867 4.819930 4.819812 3.688593 4.214532 19 H 3.517601 3.396209 2.826417 2.331649 4.386234 20 H 2.331536 2.826505 3.396574 3.517786 2.552035 21 H 4.510877 5.515485 5.515460 4.510738 4.940277 22 O 2.632836 3.797188 4.188287 3.611201 2.905611 23 O 3.611278 4.188192 3.797069 2.632719 4.432794 6 7 8 9 10 6 H 0.000000 7 H 2.565166 0.000000 8 H 4.308574 2.486421 0.000000 9 C 3.442739 3.975722 3.502592 0.000000 10 H 4.308289 4.947722 4.169251 1.110339 0.000000 11 H 3.686531 4.418786 4.203850 1.103200 1.767224 12 C 3.976129 3.443002 2.196984 1.541665 2.188301 13 H 4.947427 4.308430 2.499281 2.188328 2.306491 14 H 4.420746 3.687767 2.549468 2.187830 2.908747 15 C 5.473024 5.472979 4.078799 3.332177 2.776422 16 C 3.818344 3.264538 2.345247 3.037159 3.306975 17 C 3.264495 3.818589 3.589291 2.620200 2.721298 18 H 5.785619 5.785454 4.214114 3.022410 2.286121 19 H 4.143816 3.226428 2.552286 4.060512 4.394426 20 H 3.226466 4.144355 4.386470 3.524509 3.636655 21 H 6.365015 6.365007 4.940065 4.408663 3.774628 22 O 4.537308 5.152022 4.432690 2.934084 2.449997 23 O 5.151855 4.537158 2.905438 3.491338 3.370735 11 12 13 14 15 11 H 0.000000 12 C 2.187802 0.000000 13 H 2.909596 1.110366 0.000000 14 H 2.315353 1.103190 1.767144 0.000000 15 C 4.364079 3.331179 2.773691 4.362503 0.000000 16 C 4.090933 2.619804 2.719808 3.632113 2.362201 17 C 3.632474 3.036556 3.304941 4.090769 2.362217 18 H 3.915342 3.021334 2.283441 3.913370 1.098673 19 H 5.074425 3.524208 3.635459 4.432258 3.163005 20 H 4.432500 4.060069 4.392462 5.074622 3.162937 21 H 5.425889 4.407675 3.771975 5.424210 1.099088 22 O 3.932007 3.490426 3.368078 4.563688 1.444446 23 O 4.564582 2.933355 2.447973 3.930659 1.444464 16 17 18 19 20 16 C 0.000000 17 C 1.529576 0.000000 18 H 3.001886 3.001898 0.000000 19 H 1.093055 2.286450 3.935625 0.000000 20 H 2.286412 1.093071 3.935592 2.636665 0.000000 21 H 3.127786 3.127814 1.858767 3.683452 3.683362 22 O 2.371798 1.440146 2.082086 3.205108 2.037262 23 O 1.440119 2.371813 2.082094 2.037294 3.205040 21 22 23 21 H 0.000000 22 O 2.065944 0.000000 23 O 2.065947 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): 1.9436395 1.1337295 1.0501282 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.5662895251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000222 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.792132371616E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-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=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.64D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.27D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.08D-06 Max=8.46D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=3.30D-07 Max=2.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.76D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.12D-09 Max=6.27D-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 0.048565226 0.013043124 -0.026111458 2 6 0.001042561 0.002003724 -0.002937910 3 6 0.001040669 -0.002002881 -0.002941196 4 6 0.048574990 -0.013047510 -0.026139426 5 1 0.001279652 0.000683745 -0.000712501 6 1 -0.002056926 -0.000977857 0.003664803 7 1 -0.002055925 0.000975858 0.003664459 8 1 0.001281485 -0.000684207 -0.000713994 9 6 0.000550121 0.000204636 -0.001665081 10 1 -0.000704671 0.000075737 0.001854299 11 1 -0.001501554 -0.000561096 -0.002325202 12 6 0.000517394 -0.000202757 -0.001636590 13 1 -0.000708299 -0.000074090 0.001865117 14 1 -0.001512426 0.000558890 -0.002324411 15 6 -0.006194221 -0.000001066 -0.002913887 16 6 -0.039426862 0.012229020 0.032801526 17 6 -0.039423578 -0.012218723 0.032793242 18 1 -0.000139125 -0.000000001 -0.000171787 19 1 0.000763015 -0.002771693 -0.000071533 20 1 0.000760437 0.002770842 -0.000069654 21 1 -0.000544704 -0.000000810 -0.000424450 22 8 -0.005062868 0.001833658 -0.002739660 23 8 -0.005044393 -0.001836545 -0.002744705 ------------------------------------------------------------------- Cartesian Forces: Max 0.048574990 RMS 0.013307480 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 = 0.000005224 at pt 29 Maximum DWI gradient std dev = 0.001307973 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 = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 2.57708 # 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 -0.928539 -1.311107 0.035424 2 6 0 -2.056076 -0.671565 -0.705502 3 6 0 -2.055967 0.672288 -0.705092 4 6 0 -0.928221 1.311247 0.035978 5 1 0 -0.935565 -2.410514 0.011128 6 1 0 -2.732289 -1.286136 -1.283805 7 1 0 -2.732118 1.287302 -1.283007 8 1 0 -0.935007 2.410662 0.012140 9 6 0 -0.726048 -0.771018 1.457056 10 1 0 0.250839 -1.154041 1.819569 11 1 0 -1.483597 -1.159767 2.157690 12 6 0 -0.724970 0.770493 1.457209 13 1 0 0.252904 1.152089 1.818648 14 1 0 -1.481028 1.160208 2.158899 15 6 0 2.325728 -0.000167 0.370155 16 6 0 0.457810 0.768814 -0.861395 17 6 0 0.457685 -0.768737 -0.861490 18 1 0 2.195529 -0.000222 1.461193 19 1 0 0.463308 1.307199 -1.815181 20 1 0 0.463254 -1.306946 -1.815393 21 1 0 3.367192 -0.000203 0.018510 22 8 0 1.671572 -1.160542 -0.186195 23 8 0 1.671718 1.160380 -0.186050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493091 0.000000 3 C 2.398606 1.343854 0.000000 4 C 2.622354 2.398623 1.493071 0.000000 5 H 1.099698 2.189302 3.357371 3.721851 0.000000 6 H 2.234838 1.081387 2.151220 3.426790 2.483807 7 H 3.426789 2.151211 1.081392 2.234801 4.310015 8 H 3.721847 3.357369 2.189273 1.099694 4.821176 9 C 1.534189 2.540771 2.920051 2.529064 2.196031 10 H 2.144476 3.454073 3.876951 3.263285 2.501347 11 H 2.198865 2.960395 3.446673 3.303939 2.544099 12 C 2.529026 2.920393 2.541012 1.534153 3.500615 13 H 3.262366 3.876652 3.454035 2.144365 4.167940 14 H 3.304813 3.448314 2.961599 2.198910 4.202441 15 C 3.524325 4.561581 4.561535 3.524155 4.071204 16 C 2.655620 2.901486 2.520481 1.737986 3.579234 17 C 1.737883 2.520470 2.901630 2.655657 2.323368 18 H 3.675737 4.818860 4.818742 3.675460 4.209031 19 H 3.495355 3.390309 2.825271 2.315850 4.371915 20 H 2.315735 2.825347 3.390665 3.495527 2.551614 21 H 4.491332 5.512418 5.512394 4.491189 4.931872 22 O 2.613879 3.795278 4.186056 3.594165 2.898021 23 O 3.594250 4.185964 3.795164 2.613760 4.425843 6 7 8 9 10 6 H 0.000000 7 H 2.573438 0.000000 8 H 4.309990 2.483737 0.000000 9 C 3.435502 3.971013 3.500647 0.000000 10 H 4.306673 4.948148 4.168949 1.110150 0.000000 11 H 3.663208 4.402879 4.201463 1.102676 1.767097 12 C 3.971425 3.435771 2.196018 1.541511 2.187999 13 H 4.947882 4.306844 2.501721 2.188021 2.306131 14 H 4.404824 3.664437 2.543687 2.189112 2.910371 15 C 5.474746 5.474699 4.070954 3.330001 2.781616 16 C 3.818113 3.259176 2.323504 3.024536 3.305718 17 C 3.259139 3.818352 3.579301 2.603245 2.716490 18 H 5.785498 5.785331 4.208607 3.021549 2.289443 19 H 4.149650 3.239499 2.551866 4.054762 4.394799 20 H 3.239523 4.150175 4.372141 3.522865 3.644371 21 H 6.368148 6.368139 4.931655 4.406607 3.779789 22 O 4.540321 5.156299 4.425730 2.932676 2.457969 23 O 5.156140 4.540175 2.897844 3.489897 3.376085 11 12 13 14 15 11 H 0.000000 12 C 2.189085 0.000000 13 H 2.911196 1.110176 0.000000 14 H 2.319977 1.102665 1.767019 0.000000 15 C 4.364736 3.329018 2.778925 4.363195 0.000000 16 C 4.074722 2.602863 2.715053 3.610327 2.365833 17 C 3.610669 3.023948 3.303732 4.074578 2.365847 18 H 3.919901 3.020485 2.286785 3.917967 1.098780 19 H 5.065577 3.522584 3.643219 4.426665 3.154918 20 H 4.426881 4.054325 4.392875 5.065775 3.154853 21 H 5.426863 4.405634 3.777176 5.425224 1.099227 22 O 3.930508 3.488995 3.373466 4.563357 1.443578 23 O 4.564232 2.931966 2.455996 3.929197 1.443594 16 17 18 19 20 16 C 0.000000 17 C 1.537550 0.000000 18 H 3.000916 3.000929 0.000000 19 H 1.095261 2.284528 3.929958 0.000000 20 H 2.284495 1.095277 3.929926 2.614145 0.000000 21 H 3.135302 3.135327 1.858529 3.674815 3.674729 22 O 2.377294 1.443279 2.082009 3.194252 2.033655 23 O 1.443255 2.377306 2.082015 2.033685 3.194188 21 22 23 21 H 0.000000 22 O 2.064805 0.000000 23 O 2.064807 2.320922 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9502581 1.1386309 1.0534863 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9467659211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000268 0.000000 0.000201 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) = -0.873982915843E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-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=9.78D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.07D-05 Max=4.53D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.08D-06 Max=6.75D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.96D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.45D-08 Max=3.14D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.28D-09 Max=4.97D-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 0.044385396 0.011813430 -0.024070088 2 6 0.001986300 0.001438436 -0.002096453 3 6 0.001985801 -0.001438261 -0.002099871 4 6 0.044398280 -0.011819028 -0.024097578 5 1 0.001391142 0.000638291 -0.000750199 6 1 -0.001870540 -0.000922368 0.003647420 7 1 -0.001869576 0.000920425 0.003647175 8 1 0.001392942 -0.000638800 -0.000751693 9 6 0.000698436 0.000215771 -0.002264652 10 1 -0.000766126 0.000016022 0.001837728 11 1 -0.001553539 -0.000516806 -0.002436170 12 6 0.000665777 -0.000213380 -0.002237310 13 1 -0.000769785 -0.000014171 0.001848402 14 1 -0.001564519 0.000514855 -0.002435670 15 6 -0.006352773 -0.000001083 -0.002861039 16 6 -0.035420828 0.010065917 0.030340203 17 6 -0.035415947 -0.010055406 0.030331049 18 1 -0.000162779 -0.000000032 -0.000173906 19 1 0.000354472 -0.002572891 0.000142068 20 1 0.000352615 0.002572441 0.000143313 21 1 -0.000565086 -0.000000764 -0.000431980 22 8 -0.005658826 0.001706490 -0.002612803 23 8 -0.005640837 -0.001709087 -0.002617944 ------------------------------------------------------------------- Cartesian Forces: Max 0.044398280 RMS 0.012144520 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 = 0.000005562 at pt 19 Maximum DWI gradient std dev = 0.001351738 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 2.83479 # 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 -0.911929 -1.306736 0.026406 2 6 0 -2.055113 -0.671071 -0.706153 3 6 0 -2.055004 0.671794 -0.705744 4 6 0 -0.911606 1.306873 0.026949 5 1 0 -0.928847 -2.407716 0.007554 6 1 0 -2.740763 -1.290425 -1.266905 7 1 0 -2.740587 1.291582 -1.266108 8 1 0 -0.928281 2.407861 0.008560 9 6 0 -0.725760 -0.770932 1.456051 10 1 0 0.247156 -1.154127 1.828128 11 1 0 -1.491044 -1.162071 2.146148 12 6 0 -0.724695 0.770408 1.456215 13 1 0 0.249204 1.152183 1.827257 14 1 0 -1.488526 1.162504 2.147359 15 6 0 2.323200 -0.000168 0.369043 16 6 0 0.444708 0.772361 -0.849982 17 6 0 0.444584 -0.772280 -0.850080 18 1 0 2.194701 -0.000223 1.460378 19 1 0 0.464178 1.295740 -1.814393 20 1 0 0.464116 -1.295487 -1.814600 21 1 0 3.364497 -0.000206 0.016469 22 8 0 1.669820 -1.160063 -0.186943 23 8 0 1.669971 1.159900 -0.186800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499193 0.000000 3 C 2.399425 1.342865 0.000000 4 C 2.613609 2.399439 1.499175 0.000000 5 H 1.101272 2.189472 3.355653 3.714680 0.000000 6 H 2.239989 1.080814 2.153014 3.430136 2.481053 7 H 3.430136 2.153005 1.080818 2.239956 4.311545 8 H 3.714676 3.355650 2.189444 1.101268 4.815578 9 C 1.538060 2.540133 2.919196 2.528664 2.195097 10 H 2.147783 3.457797 3.880004 3.262437 2.503789 11 H 2.202182 2.948707 3.437208 3.304911 2.537968 12 C 2.528623 2.919539 2.540377 1.538028 3.498680 13 H 3.261530 3.879729 3.457780 2.147677 4.167974 14 H 3.305760 3.438829 2.949897 2.202230 4.199818 15 C 3.505793 4.558046 4.558001 3.505618 4.062361 16 C 2.632710 2.890205 2.505888 1.701263 3.568601 17 C 1.701176 2.505882 2.890350 2.632738 2.301412 18 H 3.662568 4.817137 4.817020 3.662289 4.202770 19 H 3.472044 3.382805 2.822178 2.298575 4.356099 20 H 2.298463 2.822245 3.383152 3.472203 2.549048 21 H 4.471570 5.508576 5.508554 4.471423 4.922294 22 O 2.594698 3.792600 4.183201 3.577050 2.889210 23 O 3.577144 4.183113 3.792491 2.594577 4.418089 6 7 8 9 10 6 H 0.000000 7 H 2.582007 0.000000 8 H 4.311522 2.480990 0.000000 9 C 3.427040 3.965304 3.498710 0.000000 10 H 4.304122 4.947968 4.168961 1.109885 0.000000 11 H 3.636923 4.384662 4.198857 1.102217 1.767070 12 C 3.965721 3.427314 2.195087 1.541340 2.187840 13 H 4.947734 4.304322 2.504168 2.187857 2.306311 14 H 4.386588 3.638141 2.537568 2.190409 2.912263 15 C 5.475839 5.475790 4.062103 3.327435 2.787564 16 C 3.817870 3.254052 2.301532 3.011567 3.304944 17 C 3.254021 3.818104 3.568658 2.586107 2.712487 18 H 5.784592 5.784423 4.202340 3.020448 2.293396 19 H 4.154472 3.251331 2.549297 4.047578 4.395100 20 H 3.251345 4.154984 4.356314 3.519676 3.651920 21 H 6.370707 6.370696 4.922072 4.404159 3.785691 22 O 4.542747 5.160121 4.417967 2.930812 2.466682 23 O 5.159970 4.542606 2.889029 3.488066 3.382168 11 12 13 14 15 11 H 0.000000 12 C 2.190381 0.000000 13 H 2.913061 1.109911 0.000000 14 H 2.324576 1.102206 1.766996 0.000000 15 C 4.365384 3.326468 2.784917 4.363882 0.000000 16 C 4.057826 2.585739 2.711106 3.587987 2.368873 17 C 3.588311 3.010995 3.303009 4.057702 2.368885 18 H 3.924906 3.019397 2.290764 3.923014 1.098874 19 H 5.054662 3.519413 3.650813 4.418855 3.146861 20 H 4.419046 4.047149 4.393222 5.054863 3.146799 21 H 5.427866 4.403203 3.783121 5.426271 1.099366 22 O 3.928661 3.487174 3.379591 4.562722 1.442700 23 O 4.563574 2.930124 2.464765 3.927392 1.442715 16 17 18 19 20 16 C 0.000000 17 C 1.544642 0.000000 18 H 2.999521 2.999533 0.000000 19 H 1.097449 2.281883 3.924074 0.000000 20 H 2.281855 1.097463 3.924043 2.591227 0.000000 21 H 3.142096 3.142116 1.858304 3.666522 3.666439 22 O 2.382181 1.446143 2.081921 3.183258 2.030105 23 O 1.446121 2.382191 2.081927 2.030135 3.183197 21 22 23 21 H 0.000000 22 O 2.063631 0.000000 23 O 2.063633 2.319963 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9572720 1.1438486 1.0570125 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.3599446942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000318 0.000000 0.000220 Rot= 1.000000 0.000000 -0.000026 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) = -0.947720611630E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-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=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.94D-05 Max=4.35D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.40D-06 Max=6.10D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.54D-07 Max=1.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=4.08D-08 Max=2.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.56D-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 0.038999678 0.010061235 -0.021158265 2 6 0.002793719 0.000992358 -0.001239877 3 6 0.002794728 -0.000992816 -0.001243422 4 6 0.039014924 -0.010067779 -0.021184005 5 1 0.001442145 0.000551987 -0.000757272 6 1 -0.001649220 -0.000840573 0.003552400 7 1 -0.001648259 0.000838746 0.003552230 8 1 0.001443884 -0.000552528 -0.000758703 9 6 0.000733220 0.000203615 -0.002750351 10 1 -0.000815268 -0.000044076 0.001771265 11 1 -0.001564442 -0.000445737 -0.002471099 12 6 0.000700744 -0.000200698 -0.002724614 13 1 -0.000819040 0.000046193 0.001781615 14 1 -0.001575414 0.000443993 -0.002471004 15 6 -0.006382301 -0.000001092 -0.002742839 16 6 -0.030298458 0.007782466 0.026883055 17 6 -0.030292611 -0.007772147 0.026873597 18 1 -0.000186792 -0.000000062 -0.000172474 19 1 0.000031242 -0.002328194 0.000265163 20 1 0.000030019 0.002328147 0.000265874 21 1 -0.000574670 -0.000000715 -0.000430482 22 8 -0.006097591 0.001514759 -0.002417783 23 8 -0.006080237 -0.001517082 -0.002423012 ------------------------------------------------------------------- Cartesian Forces: Max 0.039014924 RMS 0.010628040 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 = 0.000006017 at pt 19 Maximum DWI gradient std dev = 0.001564450 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 3.09250 # 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 -0.895389 -1.302584 0.017464 2 6 0 -2.053656 -0.670681 -0.706504 3 6 0 -2.053547 0.671404 -0.706097 4 6 0 -0.895058 1.302718 0.017996 5 1 0 -0.920950 -2.405042 0.003462 6 1 0 -2.749339 -1.294904 -1.248068 7 1 0 -2.749158 1.296051 -1.247271 8 1 0 -0.920375 2.405185 0.004460 9 6 0 -0.725442 -0.770843 1.454692 10 1 0 0.242667 -1.154555 1.837570 11 1 0 -1.499653 -1.164287 2.132822 12 6 0 -0.724391 0.770320 1.454866 13 1 0 0.244694 1.152624 1.836755 14 1 0 -1.497196 1.164711 2.134032 15 6 0 2.320286 -0.000168 0.367823 16 6 0 0.432094 0.775411 -0.838555 17 6 0 0.431973 -0.775326 -0.838658 18 1 0 2.193606 -0.000223 1.459451 19 1 0 0.463681 1.283891 -1.813037 20 1 0 0.463614 -1.283637 -1.813241 21 1 0 3.361352 -0.000210 0.014138 22 8 0 1.667669 -1.159587 -0.187730 23 8 0 1.667826 1.159423 -0.187589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504996 0.000000 3 C 2.400312 1.342085 0.000000 4 C 2.605302 2.400324 1.504980 0.000000 5 H 1.102844 2.189768 3.354217 3.707879 0.000000 6 H 2.244719 1.080241 2.155046 3.433499 2.478254 7 H 3.433499 2.155038 1.080245 2.244690 4.313325 8 H 3.707875 3.354213 2.189741 1.102840 4.810227 9 C 1.541835 2.538691 2.917695 2.528343 2.194288 10 H 2.151714 3.461149 3.882907 3.262432 2.506328 11 H 2.204314 2.934678 3.425787 3.305168 2.531511 12 C 2.528299 2.918039 2.538937 1.541808 3.496875 13 H 3.261542 3.882657 3.461154 2.151616 4.168535 14 H 3.305991 3.427384 2.935850 2.204365 4.196967 15 C 3.487062 4.553585 4.553540 3.486880 4.052381 16 C 2.610181 2.878815 2.491339 1.665252 3.557388 17 C 1.665184 2.491339 2.878960 2.610198 2.279374 18 H 3.649296 4.814573 4.814456 3.649013 4.195655 19 H 3.447848 3.373686 2.817249 2.280177 4.338790 20 H 2.280072 2.817309 3.374025 3.447992 2.544597 21 H 4.451520 5.503742 5.503720 4.451366 4.911358 22 O 2.575232 3.788987 4.179555 3.559893 2.879004 23 O 3.560000 4.179472 3.788883 2.575107 4.409498 6 7 8 9 10 6 H 0.000000 7 H 2.590955 0.000000 8 H 4.313304 2.478196 0.000000 9 C 3.416974 3.958293 3.496902 0.000000 10 H 4.300345 4.946993 4.169497 1.109534 0.000000 11 H 3.606826 4.363434 4.196024 1.101845 1.767187 12 C 3.958714 3.417254 2.194281 1.541163 2.187878 13 H 4.946794 4.300575 2.506711 2.187890 2.307180 14 H 4.365338 3.608029 2.531121 2.191684 2.914448 15 C 5.476180 5.476128 4.052115 3.324407 2.794506 16 C 3.817777 3.249382 2.279475 2.998295 3.304891 17 C 3.249358 3.818005 3.557434 2.568868 2.709585 18 H 5.782696 5.782525 4.195219 3.019059 2.298177 19 H 4.158470 3.262296 2.544839 4.039059 4.395657 20 H 3.262302 4.158968 4.338993 3.515138 3.659768 21 H 6.372593 6.372580 4.911130 4.401245 3.792573 22 O 4.544512 5.163444 4.409365 2.928422 2.476389 23 O 5.163302 4.544375 2.878818 3.485792 3.389225 11 12 13 14 15 11 H 0.000000 12 C 2.191657 0.000000 13 H 2.915216 1.109560 0.000000 14 H 2.329000 1.101834 1.767117 0.000000 15 C 4.366043 3.323458 2.791912 4.364586 0.000000 16 C 4.040193 2.568515 2.708264 3.565107 2.371106 17 C 3.565413 2.997742 3.303014 4.040090 2.371116 18 H 3.930475 3.018023 2.295576 3.928632 1.098954 19 H 5.041632 3.514891 3.658711 4.408922 3.138780 20 H 4.409090 4.038641 4.393832 5.041840 3.138720 21 H 5.428929 4.400308 3.790055 5.427383 1.099505 22 O 3.926438 3.484913 3.386697 4.561723 1.441805 23 O 4.562550 2.927758 2.474534 3.925216 1.441818 16 17 18 19 20 16 C 0.000000 17 C 1.550737 0.000000 18 H 2.997560 2.997573 0.000000 19 H 1.099619 2.278331 3.918006 0.000000 20 H 2.278308 1.099633 3.917976 2.567528 0.000000 21 H 3.147892 3.147908 1.858107 3.658412 3.658331 22 O 2.386302 1.448554 2.081812 3.172033 2.026677 23 O 1.448536 2.386310 2.081818 2.026706 3.171973 21 22 23 21 H 0.000000 22 O 2.062393 0.000000 23 O 2.062395 2.319010 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9646784 1.1494497 1.0607384 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.8086091720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000378 0.000000 0.000240 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) = -0.101112793972 A.U. after 11 cycles NFock= 10 Conv=0.59D-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=9.61D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.21D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.02D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.30D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.40D-08 Max=2.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.50D-09 Max=3.30D-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 0.032352351 0.007774176 -0.017373832 2 6 0.003419717 0.000630762 -0.000354417 3 6 0.003422306 -0.000631795 -0.000358065 4 6 0.032368637 -0.007781143 -0.017396166 5 1 0.001420818 0.000424035 -0.000726801 6 1 -0.001392161 -0.000724958 0.003358263 7 1 -0.001391170 0.000723317 0.003358129 8 1 0.001422456 -0.000424573 -0.000728096 9 6 0.000620982 0.000161766 -0.003072676 10 1 -0.000847655 -0.000100189 0.001647862 11 1 -0.001523885 -0.000344784 -0.002407750 12 6 0.000588800 -0.000158318 -0.003049068 13 1 -0.000851625 0.000102626 0.001657654 14 1 -0.001534683 0.000343171 -0.002408167 15 6 -0.006236537 -0.000001098 -0.002543404 16 6 -0.024048991 0.005396357 0.022339013 17 6 -0.024043244 -0.005386824 0.022330099 18 1 -0.000210507 -0.000000088 -0.000166195 19 1 -0.000191605 -0.002033062 0.000295963 20 1 -0.000192307 0.002033386 0.000296253 21 1 -0.000568621 -0.000000666 -0.000416081 22 8 -0.006299821 0.001242088 -0.002138606 23 8 -0.006283253 -0.001244187 -0.002143911 ------------------------------------------------------------------- Cartesian Forces: Max 0.032368637 RMS 0.008746287 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 = 0.000006469 at pt 19 Maximum DWI gradient std dev = 0.002060073 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 = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 3.35017 # 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 -0.878947 -1.298869 0.008726 2 6 0 -2.051542 -0.670383 -0.706411 3 6 0 -2.051430 0.671105 -0.706007 4 6 0 -0.878606 1.299000 0.009247 5 1 0 -0.911548 -2.402709 -0.001275 6 1 0 -2.758218 -1.299607 -1.226412 7 1 0 -2.758030 1.300744 -1.225616 8 1 0 -0.910962 2.402848 -0.000285 9 6 0 -0.725165 -0.770765 1.452869 10 1 0 0.236969 -1.155458 1.848284 11 1 0 -1.509943 -1.166261 2.117128 12 6 0 -0.724133 0.770245 1.453057 13 1 0 0.238969 1.153546 1.847533 14 1 0 -1.507559 1.166675 2.118334 15 6 0 2.316806 -0.000169 0.366449 16 6 0 0.420265 0.777835 -0.827259 17 6 0 0.420148 -0.777744 -0.827367 18 1 0 2.192080 -0.000224 1.458363 19 1 0 0.461920 1.271355 -1.811439 20 1 0 0.461849 -1.271097 -1.811642 21 1 0 3.357550 -0.000215 0.011394 22 8 0 1.664973 -1.159135 -0.188568 23 8 0 1.665137 1.158970 -0.188429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510429 0.000000 3 C 2.401325 1.341489 0.000000 4 C 2.597869 2.401336 1.510415 0.000000 5 H 1.104366 2.190378 3.353254 3.701871 0.000000 6 H 2.248828 1.079683 2.157331 3.436939 2.475477 7 H 3.436938 2.157323 1.079686 2.248804 4.315562 8 H 3.701867 3.353250 2.190352 1.104363 4.805557 9 C 1.545345 2.536108 2.915256 2.528146 2.193745 10 H 2.156341 3.463964 3.885551 3.263576 2.509102 11 H 2.204790 2.917464 3.411629 3.304430 2.524780 12 C 2.528100 2.915601 2.536356 1.545326 3.495403 13 H 3.262711 3.885330 3.463992 2.156254 4.169980 14 H 3.305225 3.413193 2.918610 2.204845 4.193862 15 C 3.468058 4.547821 4.547775 3.467866 4.041001 16 C 2.588344 2.867363 2.476968 1.630467 3.545679 17 C 1.630420 2.476975 2.867506 2.588349 2.257510 18 H 3.635813 4.810789 4.810671 3.635524 4.187480 19 H 3.423007 3.362874 2.810553 2.261122 4.319936 20 H 2.261028 2.810610 3.363206 3.423136 2.538541 21 H 4.431074 5.497513 5.497491 4.430913 4.898708 22 O 2.555382 3.784114 4.174826 3.542789 2.867057 23 O 3.542909 4.174750 3.784015 2.555252 4.399987 6 7 8 9 10 6 H 0.000000 7 H 2.600351 0.000000 8 H 4.315543 2.475425 0.000000 9 C 3.404633 3.949427 3.495426 0.000000 10 H 4.294844 4.944877 4.170911 1.109073 0.000000 11 H 3.571446 4.337945 4.192941 1.101604 1.767511 12 C 3.949854 3.404916 2.193742 1.541011 2.188208 13 H 4.944717 4.295104 2.509488 2.188216 2.309005 14 H 4.339818 3.572625 2.524401 2.192866 2.916952 15 C 5.475547 5.475492 4.040726 3.320801 2.802900 16 C 3.818095 3.245564 2.257591 2.984822 3.306018 17 C 3.245549 3.818315 3.545713 2.551719 2.708381 18 H 5.779435 5.779260 4.187037 3.017298 2.304141 19 H 4.161897 3.272939 2.538771 4.029285 4.396999 20 H 3.272941 4.162382 4.320127 3.509469 3.668651 21 H 6.373634 6.373619 4.898474 4.397746 3.800892 22 O 4.545490 5.166181 4.399842 2.925390 2.487564 23 O 5.166051 4.545356 2.866865 3.482999 3.397711 11 12 13 14 15 11 H 0.000000 12 C 2.192839 0.000000 13 H 2.917684 1.109097 0.000000 14 H 2.332938 1.101593 1.767446 0.000000 15 C 4.366767 3.319874 2.800370 4.365363 0.000000 16 C 4.021770 2.551381 2.707128 3.541783 2.372150 17 C 3.542068 2.984289 3.304209 4.021688 2.372158 18 H 3.936825 3.016280 2.301582 3.935041 1.099014 19 H 5.026316 3.509240 3.667651 4.396922 3.130587 20 H 4.397066 4.028882 4.395240 5.026531 3.130528 21 H 5.430127 4.396833 3.798436 5.428639 1.099642 22 O 3.923821 3.482135 3.395244 4.560279 1.440879 23 O 4.561077 2.924755 2.485784 3.922654 1.440890 16 17 18 19 20 16 C 0.000000 17 C 1.555580 0.000000 18 H 2.994791 2.994803 0.000000 19 H 1.101774 2.273532 3.911774 0.000000 20 H 2.273514 1.101787 3.911745 2.542452 0.000000 21 H 3.152197 3.152207 1.857967 3.650245 3.650163 22 O 2.389367 1.450211 2.081657 3.160431 2.023465 23 O 1.450198 2.389373 2.081663 2.023493 3.160372 21 22 23 21 H 0.000000 22 O 2.061043 0.000000 23 O 2.061044 2.318104 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9724691 1.1555530 1.0647163 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.2972744383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000458 0.000000 0.000264 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) = -0.106198564642 A.U. after 11 cycles NFock= 10 Conv=0.68D-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=9.38D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.63D-04 Max=2.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.84D-05 Max=4.10D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.92D-06 Max=5.22D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.77D-07 Max=1.69D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.93D-08 Max=2.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.59D-09 Max=3.52D-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 0.024481240 0.004994697 -0.012791055 2 6 0.003786010 0.000326637 0.000577346 3 6 0.003790151 -0.000328139 0.000573643 4 6 0.024496580 -0.005001248 -0.012807933 5 1 0.001310560 0.000257757 -0.000649598 6 1 -0.001094685 -0.000562306 0.003028898 7 1 -0.001093641 0.000560934 0.003028743 8 1 0.001312035 -0.000258236 -0.000650667 9 6 0.000313242 0.000080968 -0.003160814 10 1 -0.000855878 -0.000145480 0.001454309 11 1 -0.001413429 -0.000210100 -0.002211769 12 6 0.000281463 -0.000076989 -0.003139991 13 1 -0.000860154 0.000148278 0.001463223 14 1 -0.001423787 0.000208491 -0.002212798 15 6 -0.005832682 -0.000001123 -0.002231517 16 6 -0.016783856 0.002993843 0.016649556 17 6 -0.016779730 -0.002985905 0.016642267 18 1 -0.000232319 -0.000000105 -0.000152560 19 1 -0.000300028 -0.001672993 0.000237172 20 1 -0.000300357 0.001673608 0.000237174 21 1 -0.000538329 -0.000000619 -0.000381428 22 8 -0.006139007 0.000863254 -0.001748415 23 8 -0.006123401 -0.000865224 -0.001753785 ------------------------------------------------------------------- Cartesian Forces: Max 0.024496580 RMS 0.006522680 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 = 0.000006685 at pt 19 Maximum DWI gradient std dev = 0.003138167 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25758 NET REACTION COORDINATE UP TO THIS POINT = 3.60775 # 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 -0.862713 -1.296062 0.000445 2 6 0 -2.048427 -0.670186 -0.705486 3 6 0 -2.048312 0.670906 -0.705085 4 6 0 -0.862362 1.296187 0.000954 5 1 0 -0.900006 -2.401159 -0.006870 6 1 0 -2.767743 -1.304469 -1.200360 7 1 0 -2.767544 1.305595 -1.199565 8 1 0 -0.899407 2.401293 -0.005888 9 6 0 -0.725134 -0.770737 1.450375 10 1 0 0.229217 -1.157094 1.861010 11 1 0 -1.522938 -1.167602 2.098068 12 6 0 -0.724127 0.770220 1.450578 13 1 0 0.231177 1.155211 1.860339 14 1 0 -1.520651 1.168002 2.099264 15 6 0 2.312424 -0.000170 0.364849 16 6 0 0.409868 0.779372 -0.816522 17 6 0 0.409753 -0.779276 -0.816635 18 1 0 2.189758 -0.000225 1.457029 19 1 0 0.459043 1.257740 -1.810166 20 1 0 0.458971 -1.257476 -1.810369 21 1 0 3.352712 -0.000220 0.008050 22 8 0 1.661468 -1.158777 -0.189454 23 8 0 1.661641 1.158611 -0.189319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515249 0.000000 3 C 2.402577 1.341092 0.000000 4 C 2.592249 2.402589 1.515238 0.000000 5 H 1.105750 2.191622 3.353161 3.697546 0.000000 6 H 2.251920 1.079180 2.159858 3.440501 2.472972 7 H 3.440498 2.159850 1.079183 2.251901 4.318593 8 H 3.697542 3.353158 2.191597 1.105748 4.802452 9 C 1.548287 2.531591 2.911210 2.528207 2.193722 10 H 2.161787 3.465782 3.887616 3.266487 2.512332 11 H 2.202822 2.895424 3.393198 3.302197 2.518029 12 C 2.528163 2.911555 2.531839 1.548276 3.494671 13 H 3.265660 3.887431 3.465835 2.161714 4.172985 14 H 3.302958 3.394717 2.896533 2.202880 4.190454 15 C 3.448713 4.539996 4.539946 3.448510 4.027732 16 C 2.567941 2.856005 2.463094 1.598103 3.533707 17 C 1.598079 2.463108 2.856143 2.567932 2.236446 18 H 3.621935 4.804949 4.804830 3.621640 4.177813 19 H 3.398125 3.350317 2.802214 2.242263 4.299585 20 H 2.242183 2.802271 3.350638 3.398236 2.531292 21 H 4.410110 5.489107 5.489083 4.409940 4.883681 22 O 2.535034 3.777345 4.168462 3.526020 2.852717 23 O 3.526158 4.168397 3.777250 2.534900 4.389451 6 7 8 9 10 6 H 0.000000 7 H 2.610064 0.000000 8 H 4.318578 2.472925 0.000000 9 C 3.388734 3.937611 3.494689 0.000000 10 H 4.286662 4.940904 4.173873 1.108457 0.000000 11 H 3.528158 4.305826 4.189563 1.101589 1.768150 12 C 3.938041 3.389017 2.193722 1.540957 2.189031 13 H 4.940791 4.286952 2.512716 2.189035 2.312306 14 H 4.307652 3.529299 2.517661 2.193766 2.919738 15 C 5.473497 5.473435 4.027447 3.316459 2.813667 16 C 3.819285 3.243390 2.236505 2.971514 3.309337 17 C 3.243386 3.819494 3.533727 2.535227 2.710188 18 H 5.774045 5.773864 4.177363 3.015018 2.311984 19 H 4.165204 3.284203 2.531505 4.018473 4.400201 20 H 3.284205 4.165671 4.299759 3.503066 3.679930 21 H 6.373484 6.373463 4.883439 4.393499 3.811567 22 O 4.545444 5.168133 4.389291 2.921555 2.501149 23 O 5.168018 4.545315 2.852520 3.479609 3.408544 11 12 13 14 15 11 H 0.000000 12 C 2.193740 0.000000 13 H 2.920427 1.108480 0.000000 14 H 2.335605 1.101578 1.768092 0.000000 15 C 4.367717 3.315562 2.811225 4.366381 0.000000 16 C 4.002660 2.534911 2.709016 3.518486 2.371295 17 C 3.518748 2.971006 3.307615 4.002601 2.371301 18 H 3.944340 3.014027 2.309487 3.942633 1.099047 19 H 5.008475 3.502858 3.678999 4.383022 3.122186 20 H 4.383141 4.018090 4.398527 5.008700 3.122127 21 H 5.431660 4.392617 3.809197 5.430248 1.099775 22 O 3.920877 3.478764 3.406159 4.558290 1.439918 23 O 4.559051 2.920958 2.499467 3.919781 1.439928 16 17 18 19 20 16 C 0.000000 17 C 1.558648 0.000000 18 H 2.990789 2.990801 0.000000 19 H 1.103894 2.266929 3.905434 0.000000 20 H 2.266913 1.103905 3.905406 2.515216 0.000000 21 H 3.154048 3.154052 1.857957 3.641661 3.641576 22 O 2.390845 1.450575 2.081403 3.148346 2.020670 23 O 1.450566 2.390848 2.081410 2.020696 3.148285 21 22 23 21 H 0.000000 22 O 2.059507 0.000000 23 O 2.059506 2.317388 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9805474 1.1623611 1.0690175 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8302095070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000580 0.000000 0.000297 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) = -0.109846020593 A.U. after 11 cycles NFock= 10 Conv=0.78D-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=9.25D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.65D-04 Max=2.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.85D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.99D-06 Max=5.60D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.18D-06 Max=1.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.90D-07 Max=1.97D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.08D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.65D-09 Max=3.60D-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 0.015739271 0.001940652 -0.007716206 2 6 0.003738095 0.000063599 0.001557732 3 6 0.003743507 -0.000065342 0.001554097 4 6 0.015751186 -0.001945656 -0.007725575 5 1 0.001087171 0.000069291 -0.000513496 6 1 -0.000746225 -0.000332750 0.002504122 7 1 -0.000745152 0.000331758 0.002503846 8 1 0.001088381 -0.000069637 -0.000514227 9 6 -0.000253281 -0.000046979 -0.002897552 10 1 -0.000825781 -0.000165920 0.001166587 11 1 -0.001198231 -0.000042414 -0.001831249 12 6 -0.000284523 0.000051484 -0.002880391 13 1 -0.000830505 0.000169068 0.001174162 14 1 -0.001207694 0.000040593 -0.001832975 15 6 -0.005019780 -0.000001229 -0.001748940 16 6 -0.008994572 0.000844391 0.009927298 17 6 -0.008993702 -0.000838930 0.009922562 18 1 -0.000247306 -0.000000101 -0.000126616 19 1 -0.000279922 -0.001220374 0.000102926 20 1 -0.000280050 0.001221125 0.000102782 21 1 -0.000467668 -0.000000580 -0.000311813 22 8 -0.005393804 0.000349228 -0.001205819 23 8 -0.005379417 -0.000351276 -0.001211258 ------------------------------------------------------------------- Cartesian Forces: Max 0.015751186 RMS 0.004093218 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 = 0.000006126 at pt 28 Maximum DWI gradient std dev = 0.005684042 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25722 NET REACTION COORDINATE UP TO THIS POINT = 3.86498 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.847157 -1.295308 -0.006776 2 6 0 -2.043644 -0.670142 -0.702533 3 6 0 -2.043520 0.670860 -0.702136 4 6 0 -0.846793 1.295428 -0.006274 5 1 0 -0.885282 -2.401425 -0.013535 6 1 0 -2.778330 -1.308814 -1.167527 7 1 0 -2.778113 1.309928 -1.166738 8 1 0 -0.884667 2.401555 -0.012562 9 6 0 -0.726081 -0.770873 1.446844 10 1 0 0.217550 -1.159919 1.876991 11 1 0 -1.540619 -1.167215 2.074390 12 6 0 -0.725117 0.770361 1.447066 13 1 0 0.219437 1.158091 1.876430 14 1 0 -1.538480 1.167585 2.075560 15 6 0 2.306556 -0.000172 0.362986 16 6 0 0.402519 0.779606 -0.807956 17 6 0 0.402403 -0.779504 -0.808073 18 1 0 2.185724 -0.000226 1.455363 19 1 0 0.455674 1.243144 -1.810540 20 1 0 0.455601 -1.242869 -1.810747 21 1 0 3.346226 -0.000230 0.004032 22 8 0 1.656773 -1.158774 -0.190293 23 8 0 1.656960 1.158606 -0.190163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518713 0.000000 3 C 2.404293 1.341002 0.000000 4 C 2.590736 2.404307 1.518705 0.000000 5 H 1.106795 2.194051 3.354791 3.697060 0.000000 6 H 2.253209 1.078835 2.162323 3.444041 2.471664 7 H 3.444032 2.162316 1.078837 2.253195 4.322826 8 H 3.697058 3.354789 2.194028 1.106793 4.802980 9 C 1.550066 2.523081 2.903852 2.528976 2.194711 10 H 2.168066 3.465086 3.887941 3.272345 2.516280 11 H 2.197397 2.865557 3.367569 3.297752 2.512404 12 C 2.528940 2.904193 2.523323 1.550064 3.495602 13 H 3.271582 3.887803 3.465165 2.168013 4.178818 14 H 3.298468 3.369010 2.866600 2.197455 4.186743 15 C 3.429287 4.528623 4.528568 3.429073 4.011934 16 C 2.551244 2.845452 2.450741 1.571479 3.522570 17 C 1.571474 2.450764 2.845579 2.551218 2.218119 18 H 3.607417 4.795087 4.794963 3.607113 4.165873 19 H 3.375600 3.336905 2.793214 2.225878 4.279051 20 H 2.225812 2.793274 3.337211 3.375693 2.523923 21 H 4.388828 5.477108 5.477080 4.388650 4.865359 22 O 2.514355 3.767523 4.159533 3.510671 2.835043 23 O 3.510830 4.159484 3.767435 2.514222 4.378129 6 7 8 9 10 6 H 0.000000 7 H 2.618742 0.000000 8 H 4.322816 2.471621 0.000000 9 C 3.366904 3.920635 3.495614 0.000000 10 H 4.273939 4.933399 4.179640 1.107621 0.000000 11 H 3.473040 4.262926 4.185900 1.101986 1.769232 12 C 3.921065 3.367180 2.194713 1.541234 2.190762 13 H 4.933345 4.274252 2.516653 2.190764 2.318010 14 H 4.264667 3.474111 2.512053 2.193831 2.922387 15 C 5.469102 5.469029 4.011637 3.311438 2.828634 16 C 3.822118 3.244440 2.218156 2.960042 3.317365 17 C 3.244447 3.822310 3.522574 2.521548 2.718172 18 H 5.764875 5.764686 4.165413 3.012073 2.323008 19 H 4.169501 3.297927 2.524115 4.007913 4.407868 20 H 3.297936 4.169943 4.279207 3.497292 3.696344 21 H 6.371431 6.371401 4.865111 4.388541 3.826417 22 O 4.543966 5.168767 4.377950 2.916964 2.518934 23 O 5.168674 4.543839 2.834842 3.475855 3.423534 11 12 13 14 15 11 H 0.000000 12 C 2.193805 0.000000 13 H 2.923017 1.107641 0.000000 14 H 2.334801 1.101976 1.769185 0.000000 15 C 4.369400 3.310588 2.826332 4.368166 0.000000 16 C 3.984196 2.521264 2.717111 3.497523 2.367385 17 C 3.497750 2.959567 3.315766 3.984159 2.367391 18 H 3.953567 3.011124 2.320621 3.951978 1.099040 19 H 4.988758 3.497112 3.695509 4.368539 3.113810 20 H 4.368628 4.007560 4.406319 4.988991 3.113751 21 H 5.434105 4.387709 3.824185 5.432806 1.099892 22 O 3.918186 3.475041 3.421277 4.555840 1.438991 23 O 4.556551 2.916427 2.517395 3.917195 1.438998 16 17 18 19 20 16 C 0.000000 17 C 1.559111 0.000000 18 H 2.985058 2.985072 0.000000 19 H 1.105834 2.258071 3.899380 0.000000 20 H 2.258055 1.105844 3.899354 2.486013 0.000000 21 H 3.151647 3.151647 1.858259 3.632347 3.632257 22 O 2.389974 1.448773 2.080915 3.136407 2.018850 23 O 1.448768 2.389979 2.080923 2.018875 3.136341 21 22 23 21 H 0.000000 22 O 2.057727 0.000000 23 O 2.057725 2.317380 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9882488 1.1700719 1.0736058 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.3898109008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000778 0.000000 0.000348 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112023973050 A.U. after 11 cycles NFock= 10 Conv=0.74D-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=9.10D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.66D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.13D-06 Max=5.99D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=1.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.01D-07 Max=2.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.19D-08 Max=2.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.72D-09 Max=3.52D-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 0.007466284 -0.000614757 -0.003129873 2 6 0.002965277 -0.000140833 0.002446274 3 6 0.002971012 0.000139417 0.002442877 4 6 0.007472868 0.000612376 -0.003131265 5 1 0.000730055 -0.000084003 -0.000312742 6 1 -0.000341100 -0.000033964 0.001711678 7 1 -0.000340140 0.000033476 0.001711142 8 1 0.000730864 0.000083846 -0.000313047 9 6 -0.001066211 -0.000197770 -0.002103315 10 1 -0.000727480 -0.000129035 0.000753861 11 1 -0.000822271 0.000120945 -0.001221504 12 6 -0.001096499 0.000202724 -0.002090974 13 1 -0.000732907 0.000132306 0.000759448 14 1 -0.000829946 -0.000123340 -0.001224007 15 6 -0.003567282 -0.000001542 -0.001011281 16 6 -0.002275977 -0.000380663 0.003039573 17 6 -0.002278573 0.000383354 0.003036960 18 1 -0.000239538 -0.000000066 -0.000079576 19 1 -0.000131457 -0.000651946 -0.000055452 20 1 -0.000131545 0.000652590 -0.000055631 21 1 -0.000329625 -0.000000553 -0.000180403 22 8 -0.003719242 -0.000255205 -0.000493636 23 8 -0.003706569 0.000252643 -0.000499109 ------------------------------------------------------------------- Cartesian Forces: Max 0.007472868 RMS 0.001937177 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004004 at pt 33 Maximum DWI gradient std dev = 0.012374842 at pt 37 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 = 0.25549 NET REACTION COORDINATE UP TO THIS POINT = 4.12046 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.833891 -1.298212 -0.011910 2 6 0 -2.037199 -0.670327 -0.694717 3 6 0 -2.037061 0.671043 -0.694330 4 6 0 -0.833515 1.298329 -0.011407 5 1 0 -0.867927 -2.404833 -0.020402 6 1 0 -2.788834 -1.310004 -1.129911 7 1 0 -2.788588 1.311111 -1.129141 8 1 0 -0.867292 2.404962 -0.019434 9 6 0 -0.730133 -0.771369 1.442396 10 1 0 0.200085 -1.163559 1.895644 11 1 0 -1.563719 -1.163697 2.048517 12 6 0 -0.729253 0.770869 1.442643 13 1 0 0.201812 1.161845 1.895244 14 1 0 -1.561830 1.163993 2.049623 15 6 0 2.299308 -0.000177 0.361539 16 6 0 0.401040 0.778860 -0.806462 17 6 0 0.400915 -0.778752 -0.806588 18 1 0 2.178385 -0.000228 1.453874 19 1 0 0.454691 1.231955 -1.815016 20 1 0 0.454615 -1.231663 -1.815231 21 1 0 3.338624 -0.000248 0.001381 22 8 0 1.651534 -1.159745 -0.190614 23 8 0 1.651746 1.159570 -0.190496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519347 0.000000 3 C 2.406508 1.341370 0.000000 4 C 2.596541 2.406528 1.519341 0.000000 5 H 1.107177 2.197819 3.358879 3.703333 0.000000 6 H 2.252081 1.078673 2.163201 3.446408 2.473772 7 H 3.446391 2.163193 1.078675 2.252067 4.327411 8 H 3.703332 3.358882 2.197799 1.107177 4.809795 9 C 1.550269 2.507166 2.890365 2.531379 2.197036 10 H 2.173936 3.458133 3.883111 3.281168 2.520445 11 H 2.190001 2.827177 3.333697 3.292121 2.510971 12 C 2.531357 2.890687 2.507385 1.550272 3.499259 13 H 3.280518 3.883030 3.458227 2.173901 4.187509 14 H 3.292760 3.334982 2.828095 2.190053 4.183662 15 C 3.411934 4.513321 4.513257 3.411713 3.994950 16 C 2.543736 2.838597 2.443058 1.557590 3.516257 17 C 1.557593 2.443086 2.838703 2.543698 2.207303 18 H 3.592644 4.778767 4.778637 3.592330 4.151582 19 H 3.363537 3.329153 2.789155 2.217405 4.265699 20 H 2.217351 2.789227 3.329438 3.363618 2.519297 21 H 4.369756 5.461962 5.461926 4.369578 4.845366 22 O 2.495685 3.755050 4.148645 3.499960 2.815475 23 O 3.500140 4.148623 3.754971 2.495566 4.368370 6 7 8 9 10 6 H 0.000000 7 H 2.621115 0.000000 8 H 4.327407 2.473730 0.000000 9 C 3.338434 3.897020 3.499262 0.000000 10 H 4.255475 4.919907 4.188216 1.106595 0.000000 11 H 3.409504 4.209809 4.182913 1.102801 1.770417 12 C 3.897427 3.338681 2.197039 1.542239 2.193375 13 H 4.919915 4.255781 2.520776 2.193379 2.325405 14 H 4.211370 3.410443 2.510654 2.192275 2.923278 15 C 5.461617 5.461528 3.994645 3.307643 2.848451 16 C 3.826652 3.249790 2.207326 2.956370 3.333879 17 C 3.249810 3.826813 3.516247 2.517390 2.736872 18 H 5.750193 5.749991 4.151110 3.009031 2.337129 19 H 4.177485 3.315954 2.519464 4.003479 4.424060 20 H 3.315986 4.177892 4.265837 3.496803 3.720218 21 H 6.367184 6.367140 4.845121 4.384739 3.846030 22 O 4.541115 5.167267 4.368172 2.913743 2.541494 23 O 5.167209 4.540990 2.815282 3.473933 3.443288 11 12 13 14 15 11 H 0.000000 12 C 2.192251 0.000000 13 H 2.923823 1.106613 0.000000 14 H 2.327691 1.102794 1.770387 0.000000 15 C 4.372946 3.306884 2.846407 4.371877 0.000000 16 C 3.972998 2.517161 2.735980 3.486891 2.361048 17 C 3.487062 2.955951 3.332485 3.972980 2.361058 18 H 3.963661 3.008168 2.334965 3.962264 1.099008 19 H 4.973934 3.496664 3.719528 4.359634 3.107756 20 H 4.359684 4.003177 4.422716 4.974165 3.107696 21 H 5.438506 4.384003 3.844056 5.437389 1.099950 22 O 3.918109 3.473176 3.441261 4.554573 1.438430 23 O 4.555214 2.913312 2.540201 3.917298 1.438434 16 17 18 19 20 16 C 0.000000 17 C 1.557612 0.000000 18 H 2.979103 2.979125 0.000000 19 H 1.106957 2.250058 3.895514 0.000000 20 H 2.250042 1.106966 3.895493 2.463619 0.000000 21 H 3.144682 3.144681 1.859002 3.624182 3.624082 22 O 2.387718 1.445209 2.079998 3.129113 2.019200 23 O 1.445207 2.387728 2.080007 2.019219 3.129039 21 22 23 21 H 0.000000 22 O 2.056105 0.000000 23 O 2.056101 2.319316 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9929049 1.1775883 1.0774904 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.8295622334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000967 0.000000 0.000391 Rot= 1.000000 0.000000 0.000019 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) = -0.113074547368 A.U. after 11 cycles NFock= 10 Conv=0.42D-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=9.01D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.23D-06 Max=6.25D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.68D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.08D-07 Max=2.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.26D-08 Max=2.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.45D-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 0.002618132 -0.001045055 -0.000906739 2 6 0.001341461 -0.000174466 0.002465379 3 6 0.001345449 0.000174429 0.002462121 4 6 0.002620337 0.001045245 -0.000904548 5 1 0.000338887 -0.000082029 -0.000119988 6 1 -0.000023204 0.000148871 0.000818950 7 1 -0.000022696 -0.000148826 0.000818149 8 1 0.000339279 0.000082008 -0.000119995 9 6 -0.001465231 -0.000219185 -0.000928329 10 1 -0.000514920 -0.000019573 0.000303632 11 1 -0.000346587 0.000132483 -0.000568921 12 6 -0.001492584 0.000223959 -0.000921260 13 1 -0.000521192 0.000022162 0.000306849 14 1 -0.000351256 -0.000135589 -0.000572210 15 6 -0.001685386 -0.000002046 -0.000128583 16 6 0.000418180 -0.000178776 -0.000909287 17 6 0.000415590 0.000180144 -0.000912229 18 1 -0.000183640 -0.000000032 -0.000014795 19 1 0.000032139 -0.000138633 -0.000114306 20 1 0.000032104 0.000139048 -0.000114542 21 1 -0.000137954 -0.000000507 0.000001155 22 8 -0.001383448 -0.000460636 0.000032266 23 8 -0.001373461 0.000457005 0.000027230 ------------------------------------------------------------------- Cartesian Forces: Max 0.002620337 RMS 0.000869142 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000690 at pt 31 Maximum DWI gradient std dev = 0.025763676 at pt 37 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 = 0.25138 NET REACTION COORDINATE UP TO THIS POINT = 4.37184 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823559 -1.301728 -0.016053 2 6 0 -2.033050 -0.670560 -0.682116 3 6 0 -2.032896 0.671283 -0.681752 4 6 0 -0.823180 1.301852 -0.015542 5 1 0 -0.852167 -2.408459 -0.026312 6 1 0 -2.797853 -1.308272 -1.096239 7 1 0 -2.797569 1.309384 -1.095519 8 1 0 -0.851512 2.408594 -0.025344 9 6 0 -0.737633 -0.771959 1.438437 10 1 0 0.180988 -1.165403 1.911471 11 1 0 -1.586012 -1.160596 2.027188 12 6 0 -0.736916 0.771475 1.438709 13 1 0 0.182383 1.163896 1.911310 14 1 0 -1.584535 1.160720 2.028149 15 6 0 2.292838 -0.000191 0.363055 16 6 0 0.404093 0.778648 -0.812979 17 6 0 0.403957 -0.778532 -0.813126 18 1 0 2.166369 -0.000232 1.454791 19 1 0 0.458709 1.229609 -1.822496 20 1 0 0.458633 -1.229289 -1.822736 21 1 0 3.333639 -0.000284 0.007197 22 8 0 1.648959 -1.160950 -0.190799 23 8 0 1.649211 1.160754 -0.190701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518184 0.000000 3 C 2.407991 1.341843 0.000000 4 C 2.603579 2.408010 1.518178 0.000000 5 H 1.107148 2.201104 3.362816 3.710439 0.000000 6 H 2.250485 1.078471 2.162313 3.446736 2.478073 7 H 3.446718 2.162307 1.078472 2.250471 4.330144 8 H 3.710439 3.362822 2.201088 1.107149 4.817053 9 C 1.550348 2.486993 2.873301 2.534179 2.199259 10 H 2.177854 3.445799 3.872919 3.287716 2.523411 11 H 2.185425 2.789320 3.300582 3.289120 2.512480 12 C 2.534168 2.873556 2.487158 1.550350 3.503077 13 H 3.287240 3.872884 3.445881 2.177830 4.193613 14 H 3.289604 3.301558 2.790007 2.185464 4.182847 15 C 3.398478 4.500565 4.500497 3.398267 3.980253 16 C 2.543656 2.838484 2.442880 1.554299 3.514923 17 C 1.554302 2.442913 2.838569 2.543619 2.203085 18 H 3.577281 4.759289 4.759157 3.576969 4.135793 19 H 3.363794 3.334661 2.796626 2.216650 4.263825 20 H 2.216612 2.796726 3.334926 3.363876 2.517097 21 H 4.356213 5.452135 5.452096 4.356055 4.829224 22 O 2.482680 3.746874 4.141759 3.493934 2.799815 23 O 3.494125 4.141768 3.746815 2.482600 4.361559 6 7 8 9 10 6 H 0.000000 7 H 2.617657 0.000000 8 H 4.330145 2.478038 0.000000 9 C 3.310094 3.872501 3.503076 0.000000 10 H 4.235591 4.902893 4.194135 1.105632 0.000000 11 H 3.353530 4.161727 4.182284 1.103365 1.770791 12 C 3.872824 3.310279 2.199259 1.543434 2.194891 13 H 4.902935 4.235835 2.523656 2.194897 2.329300 14 H 4.162915 3.354229 2.512239 2.190947 2.922590 15 C 5.454883 5.454784 3.979955 3.306936 2.866221 16 C 3.832483 3.257629 2.203098 2.962566 3.354362 17 C 3.257663 3.832611 3.514908 2.524442 2.760944 18 H 5.732558 5.732352 4.135318 3.004839 2.346895 19 H 4.192074 3.337395 2.517229 4.008889 4.444741 20 H 3.337474 4.192440 4.263953 3.503635 3.745060 21 H 6.365815 6.365762 4.829001 4.383969 3.863027 22 O 4.540447 5.166496 4.361350 2.915741 2.564079 23 O 5.166475 4.540334 2.799654 3.476563 3.462053 11 12 13 14 15 11 H 0.000000 12 C 2.190929 0.000000 13 H 2.922997 1.105648 0.000000 14 H 2.321317 1.103362 1.770779 0.000000 15 C 4.377368 3.306344 2.864649 4.376559 0.000000 16 C 3.973378 2.524292 2.760312 3.488929 2.357330 17 C 3.489030 2.962241 3.353307 3.973366 2.357347 18 H 3.969187 3.004140 2.345167 3.968101 1.099037 19 H 4.971321 3.503550 3.744593 4.359708 3.106940 20 H 4.359726 4.008668 4.443731 4.971518 3.106875 21 H 5.443313 4.383407 3.861526 5.442482 1.099956 22 O 3.922308 3.475911 3.460436 4.557341 1.438296 23 O 4.557890 2.915496 2.563210 3.921786 1.438296 16 17 18 19 20 16 C 0.000000 17 C 1.557180 0.000000 18 H 2.975744 2.975784 0.000000 19 H 1.107011 2.248211 3.894769 0.000000 20 H 2.248198 1.107016 3.894757 2.458897 0.000000 21 H 3.140329 3.140324 1.859583 3.622932 3.622812 22 O 2.387224 1.443455 2.079169 3.129521 2.021080 23 O 1.443452 2.387236 2.079180 2.021087 3.129428 21 22 23 21 H 0.000000 22 O 2.055358 0.000000 23 O 2.055352 2.321704 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9944383 1.1819527 1.0791302 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0034764802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000896 0.000000 0.000422 Rot= 1.000000 0.000000 0.000088 -0.000001 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) = -0.113525328466 A.U. after 10 cycles NFock= 9 Conv=0.90D-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=9.08D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.90D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.29D-06 Max=6.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.25D-06 Max=9.49D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.11D-07 Max=2.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.30D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.82D-09 Max=3.37D-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 0.000741838 -0.000185102 -0.000373597 2 6 0.000063384 -0.000078620 0.001133506 3 6 0.000064787 0.000079801 0.001130397 4 6 0.000741905 0.000186635 -0.000371794 5 1 0.000099377 -0.000001006 -0.000040227 6 1 0.000024556 0.000080052 0.000305269 7 1 0.000024542 -0.000079775 0.000304523 8 1 0.000099513 0.000001010 -0.000040156 9 6 -0.000672258 -0.000094249 -0.000246703 10 1 -0.000232626 0.000021909 0.000055215 11 1 -0.000055315 0.000042725 -0.000198738 12 6 -0.000692322 0.000098030 -0.000243238 13 1 -0.000238767 -0.000020624 0.000056516 14 1 -0.000056941 -0.000045682 -0.000202260 15 6 -0.000540284 -0.000002100 0.000398149 16 6 0.000355680 -0.000021796 -0.000706079 17 6 0.000354743 0.000022857 -0.000708575 18 1 -0.000125175 -0.000000049 0.000017261 19 1 0.000043321 0.000001989 -0.000051648 20 1 0.000043347 -0.000001697 -0.000051869 21 1 -0.000026375 -0.000000360 0.000106397 22 8 -0.000011527 -0.000059036 -0.000134734 23 8 -0.000005404 0.000055088 -0.000137615 ------------------------------------------------------------------- Cartesian Forces: Max 0.001133506 RMS 0.000325663 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000095 at pt 21 Maximum DWI gradient std dev = 0.038541350 at pt 37 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 = 0.25377 NET REACTION COORDINATE UP TO THIS POINT = 4.62561 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817646 -1.302350 -0.019700 2 6 0 -2.034338 -0.670636 -0.671089 3 6 0 -2.034169 0.671386 -0.670786 4 6 0 -0.817281 1.302504 -0.019193 5 1 0 -0.843194 -2.409126 -0.031427 6 1 0 -2.807697 -1.307764 -1.069530 7 1 0 -2.807371 1.308887 -1.068935 8 1 0 -0.842526 2.409293 -0.030472 9 6 0 -0.741525 -0.772246 1.435524 10 1 0 0.170636 -1.166381 1.918781 11 1 0 -1.597026 -1.159738 2.015016 12 6 0 -0.741149 0.771800 1.435814 13 1 0 0.171306 1.165308 1.919046 14 1 0 -1.596343 1.159497 2.015630 15 6 0 2.282804 -0.000235 0.375255 16 6 0 0.407374 0.778542 -0.819122 17 6 0 0.407222 -0.778405 -0.819314 18 1 0 2.129484 -0.000271 1.463873 19 1 0 0.462356 1.230384 -1.828117 20 1 0 0.462260 -1.230000 -1.828417 21 1 0 3.331994 -0.000355 0.044504 22 8 0 1.652247 -1.160040 -0.196241 23 8 0 1.652558 1.159785 -0.196142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517797 0.000000 3 C 2.408210 1.342022 0.000000 4 C 2.604854 2.408210 1.517794 0.000000 5 H 1.107133 2.202348 3.364039 3.711741 0.000000 6 H 2.249995 1.078320 2.162031 3.446515 2.479905 7 H 3.446514 2.162030 1.078319 2.249991 4.331055 8 H 3.711742 3.364040 2.202347 1.107134 4.818419 9 C 1.550639 2.473763 2.862087 2.535060 2.200377 10 H 2.180114 3.437309 3.865800 3.290459 2.524991 11 H 2.183539 2.765072 3.279885 3.287651 2.513397 12 C 2.535049 2.862167 2.473812 1.550641 3.504497 13 H 3.290304 3.865793 3.437340 2.180114 4.196443 14 H 3.287800 3.280196 2.765280 2.183551 4.182434 15 C 3.385894 4.492436 4.492386 3.385741 3.967367 16 C 2.543592 2.843235 2.448391 1.553771 3.513632 17 C 1.553771 2.448428 2.843299 2.543578 2.200808 18 H 3.547108 4.727035 4.726933 3.546848 4.107958 19 H 3.365043 3.344558 2.807940 2.216952 4.263635 20 H 2.216946 2.808077 3.344777 3.365129 2.514701 21 H 4.349578 5.455169 5.455143 4.349481 4.820803 22 O 2.480281 3.749121 4.143547 3.491997 2.795462 23 O 3.492156 4.143576 3.749104 2.480280 4.358100 6 7 8 9 10 6 H 0.000000 7 H 2.616651 0.000000 8 H 4.331056 2.479902 0.000000 9 C 3.291070 3.856313 3.504502 0.000000 10 H 4.221429 4.891004 4.196609 1.104951 0.000000 11 H 3.316936 4.131561 4.182257 1.103559 1.770292 12 C 3.856418 3.291125 2.200376 1.544046 2.195713 13 H 4.891026 4.221512 2.525069 2.195716 2.331689 14 H 4.131945 3.317145 2.513317 2.190632 2.922551 15 C 5.450709 5.450630 3.967131 3.296473 2.864197 16 C 3.840841 3.267761 2.200811 2.967885 3.366732 17 C 3.267803 3.840926 3.513625 2.530604 2.775548 18 H 5.701178 5.701013 4.107543 2.973120 2.324616 19 H 4.208431 3.357623 2.514770 4.013877 4.457446 20 H 3.357764 4.208711 4.263745 3.508838 3.759067 21 H 6.375437 6.375396 4.820648 4.373135 3.855739 22 O 4.547039 5.171595 4.357925 2.922874 2.582351 23 O 5.171604 4.546974 2.795382 3.482343 3.475636 11 12 13 14 15 11 H 0.000000 12 C 2.190626 0.000000 13 H 2.922678 1.104959 0.000000 14 H 2.319235 1.103564 1.770295 0.000000 15 C 4.368792 3.296227 2.863600 4.368477 0.000000 16 C 3.975788 2.530590 2.775407 3.492253 2.355900 17 C 3.492257 2.967743 3.366348 3.975758 2.355918 18 H 3.941447 2.972779 2.323837 3.940975 1.099362 19 H 4.972264 3.508841 3.759012 4.360924 3.111800 20 H 4.360914 4.013801 4.457088 4.972347 3.111730 21 H 5.433446 4.372924 3.855208 5.433149 1.100090 22 O 3.930323 3.481947 3.474892 4.563548 1.438526 23 O 4.563903 2.922952 2.582279 3.930305 1.438524 16 17 18 19 20 16 C 0.000000 17 C 1.556947 0.000000 18 H 2.963828 2.963887 0.000000 19 H 1.106912 2.248545 3.889862 0.000000 20 H 2.248539 1.106912 3.889864 2.460384 0.000000 21 H 3.147369 3.147354 1.860280 3.640913 3.640773 22 O 2.386585 1.443590 2.080577 3.129375 2.021128 23 O 1.443584 2.386585 2.080586 2.021115 3.129249 21 22 23 21 H 0.000000 22 O 2.055329 0.000000 23 O 2.055320 2.319825 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9962058 1.1829033 1.0794586 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0510389345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000868 0.000001 0.000797 Rot= 1.000000 0.000000 0.000175 -0.000002 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) = -0.113645440238 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=9.15D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.47D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.25D-06 Max=6.26D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.35D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.12D-07 Max=2.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.29D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.31D-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 0.000008760 0.000010205 -0.000025750 2 6 -0.000037209 -0.000035667 0.000075091 3 6 -0.000037124 0.000035235 0.000073656 4 6 0.000008700 -0.000009255 -0.000024754 5 1 0.000000236 0.000007547 -0.000000920 6 1 0.000053573 0.000035525 0.000051139 7 1 0.000053143 -0.000035186 0.000050646 8 1 0.000000206 -0.000007608 -0.000000914 9 6 0.000044187 -0.000016454 0.000010035 10 1 -0.000026346 0.000006479 -0.000010157 11 1 0.000027548 0.000007732 -0.000016295 12 6 0.000038730 0.000019833 0.000011584 13 1 -0.000030288 -0.000006782 -0.000010909 14 1 0.000029087 -0.000009292 -0.000018602 15 6 -0.000286577 -0.000000816 0.000318696 16 6 0.000020225 0.000001246 -0.000068093 17 6 0.000019809 -0.000000775 -0.000068837 18 1 -0.000069516 -0.000000075 -0.000163205 19 1 -0.000001813 -0.000000009 -0.000005373 20 1 -0.000001914 0.000000105 -0.000005497 21 1 -0.000182719 -0.000000093 0.000129646 22 8 0.000184245 0.000139993 -0.000151560 23 8 0.000185056 -0.000141885 -0.000149628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318696 RMS 0.000082442 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000233 at pt 16 Maximum DWI gradient std dev = 0.137086366 at pt 54 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817826 -1.302340 -0.019635 2 6 0 -2.034217 -0.670636 -0.671473 3 6 0 -2.034049 0.671386 -0.671166 4 6 0 -0.817459 1.302492 -0.019126 5 1 0 -0.843450 -2.409105 -0.031312 6 1 0 -2.807240 -1.307767 -1.070181 7 1 0 -2.806916 1.308891 -1.069578 8 1 0 -0.842782 2.409269 -0.030352 9 6 0 -0.741660 -0.772243 1.435591 10 1 0 0.170548 -1.166334 1.918690 11 1 0 -1.597010 -1.159768 2.015158 12 6 0 -0.741264 0.771793 1.435880 13 1 0 0.171254 1.165232 1.918932 14 1 0 -1.596277 1.159545 2.015788 15 6 0 2.283719 -0.000231 0.373953 16 6 0 0.407327 0.778537 -0.818879 17 6 0 0.407177 -0.778402 -0.819067 18 1 0 2.133143 -0.000265 1.462628 19 1 0 0.462445 1.230342 -1.827881 20 1 0 0.462354 -1.229963 -1.828176 21 1 0 3.331813 -0.000351 0.040723 22 8 0 1.651951 -1.160142 -0.195574 23 8 0 1.652260 1.159891 -0.195480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517745 0.000000 3 C 2.408170 1.342021 0.000000 4 C 2.604832 2.408172 1.517743 0.000000 5 H 1.107123 2.202273 3.363979 3.711708 0.000000 6 H 2.249765 1.078178 2.161962 3.446360 2.479650 7 H 3.446358 2.161961 1.078178 2.249762 4.330899 8 H 3.711708 3.363981 2.202271 1.107123 4.818373 9 C 1.550640 2.474014 2.862299 2.535049 2.200336 10 H 2.180020 3.437390 3.865852 3.290348 2.524912 11 H 2.183538 2.765572 3.280315 3.287665 2.513311 12 C 2.535037 2.862388 2.474069 1.550641 3.504454 13 H 3.290172 3.865838 3.437419 2.180014 4.196302 14 H 3.287827 3.280659 2.765803 2.183545 4.182419 15 C 3.386736 4.492987 4.492935 3.386577 3.968135 16 C 2.543588 2.843056 2.448187 1.553781 3.513654 17 C 1.553781 2.448224 2.843121 2.543572 2.200868 18 H 3.549749 4.729764 4.729659 3.549481 4.110288 19 H 3.365015 3.344297 2.807651 2.216970 4.263636 20 H 2.216962 2.807789 3.344522 3.365102 2.514800 21 H 4.349520 5.454428 5.454401 4.349418 4.820799 22 O 2.480116 3.748857 4.143341 3.491946 2.795339 23 O 3.492110 4.143370 3.748838 2.480111 4.358125 6 7 8 9 10 6 H 0.000000 7 H 2.616658 0.000000 8 H 4.330900 2.479646 0.000000 9 C 3.291245 3.856458 3.504459 0.000000 10 H 4.221442 4.890989 4.196491 1.104906 0.000000 11 H 3.317511 4.132039 4.182224 1.103494 1.770201 12 C 3.856574 3.291308 2.200334 1.544036 2.195641 13 H 4.891006 4.221530 2.524995 2.195641 2.331566 14 H 4.132465 3.317746 2.513216 2.190617 2.922466 15 C 5.450966 5.450885 3.967891 3.297878 2.865572 16 C 3.840477 3.267336 2.200871 2.967781 3.366433 17 C 3.267378 3.840565 3.513646 2.530484 2.775212 18 H 5.703688 5.703519 4.109862 2.976772 2.327979 19 H 4.207962 3.357069 2.514875 4.013784 4.457135 20 H 3.357209 4.208251 4.263749 3.508751 3.758750 21 H 6.374278 6.374235 4.820639 4.374318 3.857444 22 O 4.546550 5.171218 4.357945 2.922420 2.581610 23 O 5.171226 4.546482 2.795254 3.482010 3.475128 11 12 13 14 15 11 H 0.000000 12 C 2.190615 0.000000 13 H 2.922609 1.104908 0.000000 14 H 2.319313 1.103492 1.770192 0.000000 15 C 4.370142 3.297610 2.864921 4.369791 0.000000 16 C 3.975697 2.530463 2.775044 3.492125 2.355881 17 C 3.492140 2.967626 3.366008 3.975660 2.355899 18 H 3.945096 2.976407 2.327145 3.944580 1.099039 19 H 4.972216 3.508748 3.758675 4.360865 3.111177 20 H 4.360863 4.013699 4.456738 4.972300 3.111106 21 H 5.434698 4.374085 3.856862 5.434364 1.099792 22 O 3.929770 3.481593 3.474329 4.563119 1.438362 23 O 4.563497 2.922484 2.581501 3.929721 1.438360 16 17 18 19 20 16 C 0.000000 17 C 1.556939 0.000000 18 H 2.964834 2.964893 0.000000 19 H 1.106911 2.248513 3.890125 0.000000 20 H 2.248507 1.106911 3.890126 2.460305 0.000000 21 H 3.146140 3.146125 1.859737 3.638620 3.638478 22 O 2.386645 1.443583 2.080022 3.129499 2.021238 23 O 1.443577 2.386645 2.080032 2.021226 3.129373 21 22 23 21 H 0.000000 22 O 2.054967 0.000000 23 O 2.054957 2.320033 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9962800 1.1828694 1.0793804 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0518671776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= 0.000045 0.000000 -0.000064 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) = -0.113641984962 A.U. after 9 cycles NFock= 8 Conv=0.37D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051335 0.000001830 -0.000024754 2 6 -0.000024694 -0.000000491 0.000114342 3 6 -0.000024426 0.000000729 0.000112926 4 6 0.000050842 -0.000001101 -0.000025149 5 1 0.000005361 0.000000168 -0.000002978 6 1 -0.000007226 0.000000261 0.000021062 7 1 -0.000007278 -0.000000188 0.000020762 8 1 0.000005347 -0.000000109 -0.000003048 9 6 0.000033765 -0.000001760 -0.000020156 10 1 -0.000000284 -0.000001324 0.000002049 11 1 0.000000535 0.000000526 -0.000004547 12 6 0.000027069 0.000002949 -0.000020048 13 1 -0.000001498 0.000002085 0.000002693 14 1 -0.000000742 -0.000001091 -0.000005148 15 6 -0.000294563 -0.000001101 0.000343597 16 6 0.000020468 0.000003114 -0.000074163 17 6 0.000020090 -0.000002639 -0.000075180 18 1 -0.000088467 -0.000000122 0.000017166 19 1 -0.000000772 0.000001272 -0.000005764 20 1 -0.000000865 -0.000001146 -0.000005883 21 1 -0.000008751 -0.000000114 0.000090449 22 8 0.000121860 0.000054834 -0.000229890 23 8 0.000122894 -0.000056580 -0.000228339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343597 RMS 0.000077248 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000037 Magnitude of corrector gradient = 0.0006424520 Magnitude of analytic gradient = 0.0006416699 Magnitude of difference = 0.0000050099 Angle between gradients (degrees)= 0.4416 Pt 69 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000155 at pt 31 Maximum DWI gradient std dev = 0.201239105 at pt 43 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 = 0.22584 NET REACTION COORDINATE UP TO THIS POINT = 4.85145 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815752 -1.302279 -0.019760 2 6 0 -2.034323 -0.670662 -0.667638 3 6 0 -2.034161 0.671378 -0.667399 4 6 0 -0.815429 1.302464 -0.019307 5 1 0 -0.841259 -2.409060 -0.031416 6 1 0 -2.808835 -1.307810 -1.063412 7 1 0 -2.808518 1.308856 -1.062943 8 1 0 -0.840657 2.409256 -0.030572 9 6 0 -0.738080 -0.772244 1.435467 10 1 0 0.173397 -1.167193 1.918956 11 1 0 -1.593604 -1.159406 2.015227 12 6 0 -0.737874 0.771900 1.435734 13 1 0 0.173712 1.166438 1.919350 14 1 0 -1.593288 1.159087 2.015640 15 6 0 2.267113 -0.000298 0.392070 16 6 0 0.407333 0.778814 -0.822320 17 6 0 0.407160 -0.778651 -0.822558 18 1 0 2.076033 -0.000408 1.475060 19 1 0 0.460378 1.231184 -1.831085 20 1 0 0.460156 -1.230724 -1.831458 21 1 0 3.327014 -0.000391 0.097441 22 8 0 1.655794 -1.158047 -0.204897 23 8 0 1.656084 1.157743 -0.204616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517762 0.000000 3 C 2.408169 1.342041 0.000000 4 C 2.604743 2.408166 1.517762 0.000000 5 H 1.107136 2.202319 3.364014 3.711633 0.000000 6 H 2.249804 1.078176 2.161974 3.446354 2.479743 7 H 3.446356 2.161975 1.078175 2.249805 4.330941 8 H 3.711633 3.364013 2.202320 1.107136 4.818315 9 C 1.550695 2.472573 2.861104 2.535107 2.200354 10 H 2.180661 3.436720 3.865603 3.291481 2.525017 11 H 2.183263 2.762403 3.277551 3.287201 2.513246 12 C 2.535102 2.861108 2.472575 1.550695 3.504528 13 H 3.291466 3.865600 3.436722 2.180664 4.197599 14 H 3.287208 3.277572 2.762412 2.183261 4.181825 15 C 3.371768 4.480483 4.480467 3.371719 3.955180 16 C 2.543813 2.843694 2.448762 1.553765 3.513837 17 C 1.553765 2.448776 2.843714 2.543811 2.200610 18 H 3.505963 4.683527 4.683494 3.505875 4.072059 19 H 3.365686 3.345768 2.808963 2.217048 4.264322 20 H 2.217050 2.809016 3.345840 3.365717 2.514419 21 H 4.344095 5.456973 5.456963 4.344064 4.815889 22 O 2.482664 3.750819 4.144451 3.492206 2.798285 23 O 3.492256 4.144461 3.750816 2.482672 4.357614 6 7 8 9 10 6 H 0.000000 7 H 2.616666 0.000000 8 H 4.330942 2.479746 0.000000 9 C 3.289263 3.854834 3.504531 0.000000 10 H 4.219953 4.890231 4.197612 1.104779 0.000000 11 H 3.313129 4.128373 4.181814 1.103602 1.769639 12 C 3.854841 3.289266 2.200353 1.544144 2.196360 13 H 4.890231 4.219959 2.525023 2.196360 2.333630 14 H 4.128401 3.313138 2.513237 2.190439 2.922687 15 C 5.439969 5.439943 3.955100 3.273494 2.841949 16 C 3.841336 3.268110 2.200610 2.969066 3.369906 17 C 3.268126 3.841361 3.513835 2.531855 2.778760 18 H 5.658187 5.658133 4.071915 2.918310 2.275622 19 H 4.209937 3.358833 2.514436 4.015020 4.460648 20 H 3.358890 4.210025 4.264359 3.509811 3.761898 21 H 6.380092 6.380076 4.815835 4.348685 3.824218 22 O 4.548889 5.172228 4.357558 2.927503 2.590047 23 O 5.172232 4.548871 2.798266 3.485218 3.480409 11 12 13 14 15 11 H 0.000000 12 C 2.190440 0.000000 13 H 2.922696 1.104779 0.000000 14 H 2.318493 1.103603 1.769638 0.000000 15 C 4.345493 3.273450 2.841863 4.345441 0.000000 16 C 3.976446 2.531868 2.778774 3.493009 2.353835 17 C 3.493001 2.969039 3.369855 3.976429 2.353843 18 H 3.886039 2.918233 2.275466 3.885946 1.099718 19 H 4.972713 3.509822 3.761932 4.361197 3.118214 20 H 4.361192 4.015011 4.460605 4.972725 3.118191 21 H 5.406820 4.348652 3.824154 5.406778 1.100089 22 O 3.935422 3.485114 3.480262 4.566885 1.438911 23 O 4.566985 2.927569 2.590122 3.935475 1.438906 16 17 18 19 20 16 C 0.000000 17 C 1.557465 0.000000 18 H 2.944436 2.944460 0.000000 19 H 1.106824 2.249310 3.880432 0.000000 20 H 2.249309 1.106823 3.880438 2.461908 0.000000 21 H 3.158743 3.158739 1.860856 3.667914 3.667867 22 O 2.385644 1.443791 2.083024 3.127608 2.020033 23 O 1.443788 2.385641 2.083022 2.020026 3.127560 21 22 23 21 H 0.000000 22 O 2.055372 0.000000 23 O 2.055364 2.315790 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9947707 1.1846691 1.0819759 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1604057023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000594 0.000001 0.000894 Rot= 1.000000 0.000001 0.000227 -0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113670917889 A.U. after 11 cycles NFock= 10 Conv=0.28D-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=9.12D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.68D-04 Max=2.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.88D-05 Max=4.08D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.15D-06 Max=5.98D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=9.57D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.09D-07 Max=2.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.25D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.76D-09 Max=3.28D-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 0.000006753 0.000000152 -0.000001903 2 6 0.000001146 -0.000001343 0.000009235 3 6 0.000001041 0.000001053 0.000009017 4 6 0.000006458 -0.000000025 -0.000002116 5 1 0.000000013 0.000000539 0.000000019 6 1 0.000002069 0.000001189 0.000002352 7 1 0.000001997 -0.000001171 0.000002270 8 1 -0.000000036 -0.000000518 -0.000000020 9 6 -0.000005339 -0.000003218 0.000000217 10 1 0.000006010 -0.000000164 0.000001754 11 1 0.000000615 0.000000193 0.000000114 12 6 -0.000005289 0.000003739 0.000000237 13 1 0.000005743 0.000000189 0.000001626 14 1 0.000000623 -0.000000196 0.000000082 15 6 -0.000004795 -0.000001344 -0.000019662 16 6 0.000028652 0.000007619 -0.000012793 17 6 0.000028859 -0.000007860 -0.000012978 18 1 0.000033510 -0.000000253 -0.000356582 19 1 -0.000003429 -0.000003616 0.000000018 20 1 -0.000003528 0.000003700 0.000000078 21 1 -0.000360893 -0.000000224 0.000085525 22 8 0.000130311 0.000208101 0.000146602 23 8 0.000129508 -0.000206541 0.000146908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360893 RMS 0.000079093 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000680 at pt 24 Maximum DWI gradient std dev = 0.541351204 at pt 272 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815721 -1.302281 -0.019832 2 6 0 -2.034306 -0.670666 -0.667665 3 6 0 -2.034144 0.671377 -0.667428 4 6 0 -0.815401 1.302469 -0.019384 5 1 0 -0.841222 -2.409059 -0.031489 6 1 0 -2.808818 -1.307791 -1.063365 7 1 0 -2.808513 1.308838 -1.062908 8 1 0 -0.840629 2.409258 -0.030655 9 6 0 -0.738080 -0.772245 1.435405 10 1 0 0.173434 -1.167152 1.918888 11 1 0 -1.593589 -1.159423 2.015164 12 6 0 -0.737879 0.771907 1.435670 13 1 0 0.173742 1.166411 1.919279 14 1 0 -1.593280 1.159109 2.015572 15 6 0 2.267133 -0.000304 0.391634 16 6 0 0.407396 0.778826 -0.822350 17 6 0 0.407222 -0.778661 -0.822590 18 1 0 2.076822 -0.000422 1.474118 19 1 0 0.460591 1.231204 -1.831081 20 1 0 0.460358 -1.230738 -1.831459 21 1 0 3.326222 -0.000396 0.096545 22 8 0 1.655693 -1.157988 -0.204528 23 8 0 1.655980 1.157683 -0.204231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517753 0.000000 3 C 2.408165 1.342043 0.000000 4 C 2.604750 2.408165 1.517752 0.000000 5 H 1.107133 2.202312 3.364010 3.711638 0.000000 6 H 2.249761 1.078136 2.161942 3.446312 2.479716 7 H 3.446327 2.161955 1.078151 2.249773 4.330914 8 H 3.711638 3.364012 2.202314 1.107134 4.818317 9 C 1.550704 2.472534 2.861072 2.535118 2.200359 10 H 2.180670 3.436694 3.865568 3.291461 2.525041 11 H 2.183277 2.762369 3.277532 3.287229 2.513252 12 C 2.535114 2.861076 2.472535 1.550705 3.504538 13 H 3.291448 3.865566 3.436695 2.180671 4.197575 14 H 3.287235 3.277551 2.762378 2.183276 4.181851 15 C 3.371711 4.480387 4.480374 3.371672 3.955124 16 C 2.543827 2.843741 2.448808 1.553766 3.513847 17 C 1.553766 2.448820 2.843756 2.543825 2.200603 18 H 3.506213 4.683784 4.683756 3.506142 4.072268 19 H 3.365731 3.345917 2.809128 2.217089 4.264360 20 H 2.217090 2.809172 3.345975 3.365756 2.514447 21 H 4.343287 5.456055 5.456048 4.343264 4.815147 22 O 2.482503 3.750743 4.144364 3.492053 2.798162 23 O 3.492095 4.144374 3.750741 2.482510 4.357465 6 7 8 9 10 6 H 0.000000 7 H 2.616629 0.000000 8 H 4.330902 2.479726 0.000000 9 C 3.289167 3.854759 3.504541 0.000000 10 H 4.219886 4.890157 4.197588 1.104791 0.000000 11 H 3.313025 4.128303 4.181842 1.103596 1.769661 12 C 3.854752 3.289181 2.200359 1.544152 2.196347 13 H 4.890143 4.219902 2.525045 2.196347 2.333563 14 H 4.128315 3.313043 2.513245 2.190454 2.922690 15 C 5.439836 5.439828 3.955060 3.273631 2.842115 16 C 3.841366 3.268158 2.200604 2.969073 3.369859 17 C 3.268159 3.841400 3.513846 2.531858 2.778720 18 H 5.658402 5.658371 4.072152 2.919055 2.276393 19 H 4.210098 3.359042 2.514462 4.015041 4.460587 20 H 3.359080 4.210183 4.264391 3.509825 3.761844 21 H 6.379137 6.379138 4.815107 4.348201 3.823915 22 O 4.548835 5.172155 4.357419 2.927171 2.589609 23 O 5.172145 4.548832 2.798146 3.484903 3.480004 11 12 13 14 15 11 H 0.000000 12 C 2.190455 0.000000 13 H 2.922697 1.104791 0.000000 14 H 2.318533 1.103596 1.769659 0.000000 15 C 4.345640 3.273594 2.842043 4.345596 0.000000 16 C 3.976460 2.531868 2.778730 3.493010 2.353597 17 C 3.493004 2.969050 3.369816 3.976447 2.353603 18 H 3.886893 2.918992 2.276265 3.886816 1.099086 19 H 4.972762 3.509835 3.761871 4.361230 3.117798 20 H 4.361226 4.015033 4.460550 4.972771 3.117778 21 H 5.406384 4.348175 3.823863 5.406350 1.099430 22 O 3.935082 3.484815 3.479881 4.566576 1.438576 23 O 4.566661 2.927226 2.589671 3.935126 1.438575 16 17 18 19 20 16 C 0.000000 17 C 1.557486 0.000000 18 H 2.944142 2.944162 0.000000 19 H 1.106804 2.249324 3.879877 0.000000 20 H 2.249323 1.106803 3.879880 2.461942 0.000000 21 H 3.157705 3.157700 1.859760 3.666663 3.666622 22 O 2.385623 1.443804 2.082105 3.127648 2.020154 23 O 1.443802 2.385621 2.082107 2.020148 3.127608 21 22 23 21 H 0.000000 22 O 2.054588 0.000000 23 O 2.054585 2.315671 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949214 1.1847487 1.0820150 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1703958020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= 0.000008 0.000000 -0.000026 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671549016 A.U. after 8 cycles NFock= 7 Conv=0.57D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002810 0.000001631 0.000000186 2 6 0.000012335 0.000011364 0.000009690 3 6 0.000007565 -0.000006770 0.000007138 4 6 0.000002184 -0.000001220 -0.000000292 5 1 0.000000175 -0.000001538 0.000000008 6 1 -0.000013143 -0.000011011 -0.000006186 7 1 -0.000007550 0.000006266 -0.000003345 8 1 0.000000146 0.000001127 -0.000000032 9 6 0.000004321 0.000000481 -0.000000763 10 1 0.000000745 -0.000000217 0.000000145 11 1 0.000000013 -0.000000132 0.000000319 12 6 0.000004101 -0.000000110 -0.000000860 13 1 0.000000735 0.000000283 0.000000152 14 1 -0.000000018 0.000000150 0.000000294 15 6 -0.000016660 -0.000000212 0.000016944 16 6 -0.000000067 0.000000206 -0.000003344 17 6 -0.000000171 -0.000000106 -0.000003447 18 1 -0.000004338 -0.000000047 0.000000962 19 1 -0.000000120 0.000000176 -0.000000474 20 1 -0.000000161 -0.000000168 -0.000000519 21 1 -0.000000499 -0.000000004 0.000004233 22 8 0.000003907 0.000002769 -0.000010899 23 8 0.000003689 -0.000002919 -0.000009910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016944 RMS 0.000005270 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000002 Magnitude of corrector gradient = 0.0000438377 Magnitude of analytic gradient = 0.0000437779 Magnitude of difference = 0.0000003287 Angle between gradients (degrees)= 0.4227 Pt 70 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000373 at pt 72 Maximum DWI gradient std dev = 0.910389311 at pt 148 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815724 -1.302281 -0.019817 2 6 0 -2.034325 -0.670666 -0.667618 3 6 0 -2.034165 0.671376 -0.667384 4 6 0 -0.815406 1.302469 -0.019371 5 1 0 -0.841225 -2.409060 -0.031473 6 1 0 -2.808860 -1.307803 -1.063302 7 1 0 -2.808534 1.308827 -1.062838 8 1 0 -0.840635 2.409257 -0.030643 9 6 0 -0.738039 -0.772242 1.435418 10 1 0 0.173494 -1.167145 1.918868 11 1 0 -1.593527 -1.159423 2.015206 12 6 0 -0.737840 0.771910 1.435681 13 1 0 0.173799 1.166412 1.919258 14 1 0 -1.593222 1.159112 2.015611 15 6 0 2.267196 -0.000307 0.391513 16 6 0 0.407377 0.778825 -0.822358 17 6 0 0.407202 -0.778659 -0.822599 18 1 0 2.077053 -0.000428 1.474024 19 1 0 0.460559 1.231203 -1.831089 20 1 0 0.460321 -1.230736 -1.831469 21 1 0 3.326239 -0.000396 0.096264 22 8 0 1.655673 -1.157997 -0.204545 23 8 0 1.655958 1.157689 -0.204240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517752 0.000000 3 C 2.408166 1.342043 0.000000 4 C 2.604750 2.408163 1.517752 0.000000 5 H 1.107134 2.202312 3.364012 3.711639 0.000000 6 H 2.249774 1.078153 2.161956 3.446327 2.479723 7 H 3.446313 2.161942 1.078135 2.249761 4.330901 8 H 3.711638 3.364010 2.202313 1.107133 4.818317 9 C 1.550705 2.472536 2.861076 2.535118 2.200361 10 H 2.180668 3.436694 3.865568 3.291457 2.525042 11 H 2.183278 2.762378 3.277541 3.287231 2.513253 12 C 2.535115 2.861077 2.472539 1.550705 3.504539 13 H 3.291446 3.865565 3.436696 2.180670 4.197574 14 H 3.287237 3.277557 2.762386 2.183277 4.181854 15 C 3.371755 4.480427 4.480416 3.371719 3.955161 16 C 2.543826 2.843743 2.448813 1.553766 3.513846 17 C 1.553766 2.448823 2.843759 2.543825 2.200604 18 H 3.506358 4.683938 4.683915 3.506293 4.072392 19 H 3.365732 3.345926 2.809139 2.217091 4.264362 20 H 2.217092 2.809179 3.345981 3.365755 2.514450 21 H 4.343298 5.456045 5.456040 4.343277 4.815157 22 O 2.482488 3.750735 4.144361 3.492050 2.798145 23 O 3.492088 4.144369 3.750735 2.482495 4.357462 6 7 8 9 10 6 H 0.000000 7 H 2.616629 0.000000 8 H 4.330915 2.479718 0.000000 9 C 3.289183 3.854748 3.504540 0.000000 10 H 4.219900 4.890144 4.197583 1.104792 0.000000 11 H 3.313044 4.128299 4.181845 1.103595 1.769662 12 C 3.854769 3.289172 2.200359 1.544152 2.196345 13 H 4.890159 4.219892 2.525045 2.196345 2.333557 14 H 4.128335 3.313042 2.513246 2.190455 2.922690 15 C 5.439888 5.439854 3.955102 3.273693 2.842167 16 C 3.841386 3.268152 2.200603 2.969064 3.369840 17 C 3.268178 3.841390 3.513845 2.531849 2.778702 18 H 5.658569 5.658514 4.072286 2.919235 2.276544 19 H 4.210125 3.359049 2.514463 4.015035 4.460568 20 H 3.359102 4.210177 4.264389 3.509820 3.761827 21 H 6.379134 6.379109 4.815120 4.348268 3.824002 22 O 4.548842 5.172140 4.357419 2.927139 2.589560 23 O 5.172160 4.548816 2.798131 3.484873 3.479963 11 12 13 14 15 11 H 0.000000 12 C 2.190456 0.000000 13 H 2.922697 1.104792 0.000000 14 H 2.318536 1.103595 1.769661 0.000000 15 C 4.345701 3.273660 2.842103 4.345662 0.000000 16 C 3.976454 2.531859 2.778712 3.493004 2.353605 17 C 3.492998 2.969043 3.369801 3.976442 2.353610 18 H 3.887069 2.919178 2.276428 3.887000 1.099083 19 H 4.972761 3.509829 3.761852 4.361229 3.117775 20 H 4.361226 4.015028 4.460534 4.972770 3.117757 21 H 5.406457 4.348245 3.823954 5.406427 1.099429 22 O 3.935047 3.484793 3.479851 4.566553 1.438573 23 O 4.566629 2.927189 2.589617 3.935087 1.438572 16 17 18 19 20 16 C 0.000000 17 C 1.557484 0.000000 18 H 2.944218 2.944236 0.000000 19 H 1.106804 2.249322 3.879915 0.000000 20 H 2.249321 1.106803 3.879918 2.461939 0.000000 21 H 3.157659 3.157655 1.859754 3.666559 3.666521 22 O 2.385627 1.443804 2.082095 3.127655 2.020159 23 O 1.443802 2.385625 2.082096 2.020154 3.127619 21 22 23 21 H 0.000000 22 O 2.054584 0.000000 23 O 2.054581 2.315686 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949299 1.1847460 1.0820078 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1702115507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= 0.000007 0.000000 -0.000010 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) = -0.113671540233 A.U. after 7 cycles NFock= 6 Conv=0.28D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002260 0.000001302 0.000000070 2 6 0.000007110 0.000005992 0.000007093 3 6 0.000012478 -0.000011673 0.000009672 4 6 0.000002651 -0.000001606 0.000000178 5 1 0.000000171 -0.000001066 0.000000020 6 1 -0.000006821 -0.000005720 -0.000003007 7 1 -0.000013259 0.000011113 -0.000006299 8 1 0.000000151 0.000001544 -0.000000010 9 6 0.000004161 0.000000495 -0.000000590 10 1 0.000000731 -0.000000242 0.000000194 11 1 -0.000000010 -0.000000129 0.000000322 12 6 0.000003990 -0.000000095 -0.000000646 13 1 0.000000611 0.000000258 0.000000134 14 1 0.000000026 0.000000121 0.000000258 15 6 -0.000016985 -0.000000225 0.000017918 16 6 -0.000000386 0.000000166 -0.000003210 17 6 -0.000000387 -0.000000127 -0.000003349 18 1 -0.000004989 -0.000000050 0.000002702 19 1 -0.000000142 0.000000197 -0.000000478 20 1 -0.000000182 -0.000000164 -0.000000460 21 1 0.000001270 -0.000000014 0.000004337 22 8 0.000003880 0.000001975 -0.000012864 23 8 0.000003671 -0.000002051 -0.000011986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017918 RMS 0.000005431 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000001 Magnitude of corrector gradient = 0.0000446926 Magnitude of analytic gradient = 0.0000451166 Magnitude of difference = 0.0000031463 Angle between gradients (degrees)= 3.9787 Pt 70 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000368 at pt 72 Maximum DWI gradient std dev = 0.904572347 at pt 221 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815724 -1.302281 -0.019817 2 6 0 -2.034322 -0.670664 -0.667617 3 6 0 -2.034161 0.671373 -0.667382 4 6 0 -0.815405 1.302469 -0.019371 5 1 0 -0.841225 -2.409064 -0.031473 6 1 0 -2.808888 -1.307827 -1.063317 7 1 0 -2.808579 1.308864 -1.062860 8 1 0 -0.840634 2.409263 -0.030643 9 6 0 -0.738039 -0.772243 1.435418 10 1 0 0.173495 -1.167147 1.918870 11 1 0 -1.593529 -1.159424 2.015206 12 6 0 -0.737840 0.771909 1.435681 13 1 0 0.173800 1.166413 1.919259 14 1 0 -1.593223 1.159112 2.015611 15 6 0 2.267190 -0.000306 0.391523 16 6 0 0.407377 0.778825 -0.822358 17 6 0 0.407202 -0.778659 -0.822600 18 1 0 2.077026 -0.000428 1.474033 19 1 0 0.460558 1.231204 -1.831091 20 1 0 0.460320 -1.230736 -1.831471 21 1 0 3.326242 -0.000396 0.096293 22 8 0 1.655675 -1.157996 -0.204549 23 8 0 1.655960 1.157689 -0.204245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517750 0.000000 3 C 2.408161 1.342037 0.000000 4 C 2.604750 2.408160 1.517750 0.000000 5 H 1.107139 2.202316 3.364011 3.711643 0.000000 6 H 2.249806 1.078197 2.161990 3.446366 2.479743 7 H 3.446373 2.161995 1.078203 2.249811 4.330962 8 H 3.711643 3.364011 2.202317 1.107139 4.818327 9 C 1.550704 2.472533 2.861070 2.535118 2.200364 10 H 2.180670 3.436694 3.865566 3.291459 2.525045 11 H 2.183280 2.762376 3.277538 3.287232 2.513257 12 C 2.535114 2.861074 2.472535 1.550705 3.504543 13 H 3.291447 3.865563 3.436694 2.180671 4.197579 14 H 3.287237 3.277554 2.762384 2.183278 4.181858 15 C 3.371749 4.480419 4.480408 3.371713 3.955159 16 C 2.543826 2.843740 2.448810 1.553766 3.513850 17 C 1.553766 2.448820 2.843754 2.543824 2.200607 18 H 3.506339 4.683915 4.683891 3.506274 4.072379 19 H 3.365732 3.345923 2.809137 2.217091 4.264366 20 H 2.217092 2.809177 3.345977 3.365756 2.514452 21 H 4.343301 5.456047 5.456041 4.343279 4.815162 22 O 2.482490 3.750734 4.144357 3.492051 2.798149 23 O 3.492089 4.144366 3.750732 2.482496 4.357466 6 7 8 9 10 6 H 0.000000 7 H 2.616691 0.000000 8 H 4.330958 2.479748 0.000000 9 C 3.289216 3.854806 3.504545 0.000000 10 H 4.219934 4.890206 4.197590 1.104794 0.000000 11 H 3.313069 4.128351 4.181851 1.103598 1.769666 12 C 3.854807 3.289223 2.200363 1.544152 2.196347 13 H 4.890200 4.219942 2.525049 2.196346 2.333560 14 H 4.128369 3.313080 2.513249 2.190456 2.922693 15 C 5.439921 5.439907 3.955101 3.273683 2.842158 16 C 3.841424 3.268203 2.200607 2.969064 3.369843 17 C 3.268211 3.841448 3.513850 2.531850 2.778705 18 H 5.658586 5.658552 4.072272 2.919209 2.276520 19 H 4.210159 3.359087 2.514466 4.015036 4.460572 20 H 3.359126 4.210230 4.264394 3.509821 3.761831 21 H 6.379176 6.379171 4.815125 4.348262 3.823990 22 O 4.548875 5.172201 4.357424 2.927143 2.589565 23 O 5.172199 4.548866 2.798135 3.484876 3.479968 11 12 13 14 15 11 H 0.000000 12 C 2.190457 0.000000 13 H 2.922700 1.104793 0.000000 14 H 2.318536 1.103597 1.769663 0.000000 15 C 4.345694 3.273650 2.842093 4.345654 0.000000 16 C 3.976457 2.531859 2.778714 3.493006 2.353606 17 C 3.493001 2.969043 3.369803 3.976444 2.353611 18 H 3.887045 2.919151 2.276403 3.886974 1.099086 19 H 4.972764 3.509830 3.761855 4.361231 3.117780 20 H 4.361228 4.015029 4.460538 4.972772 3.117762 21 H 5.406452 4.348238 3.823943 5.406420 1.099432 22 O 3.935054 3.484796 3.479855 4.566557 1.438575 23 O 4.566635 2.927193 2.589622 3.935093 1.438574 16 17 18 19 20 16 C 0.000000 17 C 1.557484 0.000000 18 H 2.944211 2.944229 0.000000 19 H 1.106805 2.249323 3.879914 0.000000 20 H 2.249322 1.106804 3.879917 2.461940 0.000000 21 H 3.157669 3.157665 1.859760 3.666577 3.666540 22 O 2.385626 1.443804 2.082100 3.127654 2.020158 23 O 1.443802 2.385625 2.082102 2.020153 3.127618 21 22 23 21 H 0.000000 22 O 2.054588 0.000000 23 O 2.054586 2.315685 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949275 1.1847458 1.0820081 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1699294307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 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) = -0.113671541567 A.U. after 6 cycles NFock= 5 Conv=0.28D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001595 -0.000001353 -0.000000112 2 6 -0.000009049 -0.000008427 -0.000001231 3 6 -0.000010882 0.000010078 -0.000002279 4 6 0.000001272 0.000001524 -0.000000465 5 1 0.000000182 0.000001345 0.000000017 6 1 0.000009301 0.000007889 0.000005262 7 1 0.000011431 -0.000009713 0.000006304 8 1 0.000000156 -0.000001454 -0.000000021 9 6 0.000004310 -0.000000468 0.000000765 10 1 -0.000000378 0.000000241 -0.000000372 11 1 0.000001065 0.000000343 -0.000000411 12 6 0.000004124 0.000000495 0.000000338 13 1 -0.000000056 -0.000000044 -0.000000195 14 1 0.000000691 -0.000000174 -0.000000202 15 6 -0.000016877 -0.000000187 0.000017675 16 6 -0.000000062 0.000000523 -0.000003698 17 6 -0.000000136 -0.000000445 -0.000003803 18 1 -0.000004696 -0.000000040 0.000000768 19 1 -0.000000175 -0.000000033 -0.000000026 20 1 -0.000000212 0.000000045 -0.000000055 21 1 -0.000000781 -0.000000004 0.000004713 22 8 0.000004689 0.000002929 -0.000011941 23 8 0.000004487 -0.000003071 -0.000011033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017675 RMS 0.000005204 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000432754 Magnitude of analytic gradient = 0.0000432238 Magnitude of difference = 0.0000004326 Angle between gradients (degrees)= 0.5691 Pt 70 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000370 at pt 72 Maximum DWI gradient std dev = 0.905418241 at pt 295 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815724 -1.302281 -0.019817 2 6 0 -2.034325 -0.670667 -0.667619 3 6 0 -2.034164 0.671376 -0.667384 4 6 0 -0.815406 1.302469 -0.019371 5 1 0 -0.841225 -2.409059 -0.031472 6 1 0 -2.808850 -1.307795 -1.063300 7 1 0 -2.808540 1.308833 -1.062844 8 1 0 -0.840635 2.409258 -0.030643 9 6 0 -0.738040 -0.772242 1.435418 10 1 0 0.173493 -1.167145 1.918869 11 1 0 -1.593528 -1.159423 2.015205 12 6 0 -0.737840 0.771910 1.435681 13 1 0 0.173798 1.166412 1.919259 14 1 0 -1.593223 1.159112 2.015610 15 6 0 2.267194 -0.000307 0.391519 16 6 0 0.407377 0.778825 -0.822358 17 6 0 0.407202 -0.778659 -0.822599 18 1 0 2.077041 -0.000428 1.474030 19 1 0 0.460559 1.231203 -1.831089 20 1 0 0.460321 -1.230736 -1.831469 21 1 0 3.326242 -0.000397 0.096278 22 8 0 1.655674 -1.157996 -0.204546 23 8 0 1.655959 1.157689 -0.204242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517752 0.000000 3 C 2.408165 1.342043 0.000000 4 C 2.604750 2.408164 1.517752 0.000000 5 H 1.107133 2.202312 3.364010 3.711638 0.000000 6 H 2.249764 1.078140 2.161945 3.446315 2.479717 7 H 3.446322 2.161951 1.078146 2.249769 4.330909 8 H 3.711638 3.364011 2.202313 1.107133 4.818317 9 C 1.550704 2.472537 2.861075 2.535118 2.200360 10 H 2.180668 3.436694 3.865568 3.291457 2.525041 11 H 2.183277 2.762378 3.277540 3.287231 2.513253 12 C 2.535115 2.861078 2.472538 1.550705 3.504538 13 H 3.291446 3.865566 3.436696 2.180669 4.197573 14 H 3.287236 3.277557 2.762386 2.183277 4.181853 15 C 3.371753 4.480426 4.480414 3.371717 3.955159 16 C 2.543826 2.843743 2.448812 1.553766 3.513846 17 C 1.553766 2.448823 2.843758 2.543824 2.200604 18 H 3.506350 4.683931 4.683906 3.506285 4.072385 19 H 3.365732 3.345925 2.809138 2.217090 4.264361 20 H 2.217092 2.809178 3.345979 3.365755 2.514450 21 H 4.343301 5.456049 5.456043 4.343280 4.815159 22 O 2.482489 3.750736 4.144361 3.492051 2.798146 23 O 3.492089 4.144370 3.750734 2.482496 4.357462 6 7 8 9 10 6 H 0.000000 7 H 2.616628 0.000000 8 H 4.330904 2.479723 0.000000 9 C 3.289174 3.854758 3.504541 0.000000 10 H 4.219891 4.890153 4.197584 1.104791 0.000000 11 H 3.313037 4.128309 4.181845 1.103595 1.769661 12 C 3.854758 3.289181 2.200360 1.544152 2.196345 13 H 4.890148 4.219901 2.525046 2.196345 2.333558 14 H 4.128325 3.313049 2.513246 2.190455 2.922690 15 C 5.439875 5.439861 3.955101 3.273689 2.842164 16 C 3.841373 3.268159 2.200604 2.969064 3.369840 17 C 3.268166 3.841398 3.513845 2.531850 2.778703 18 H 5.658549 5.658515 4.072279 2.919224 2.276534 19 H 4.210112 3.359052 2.514463 4.015035 4.460568 20 H 3.359092 4.210183 4.264389 3.509820 3.761828 21 H 6.379127 6.379122 4.815123 4.348267 3.823999 22 O 4.548832 5.172149 4.357419 2.927141 2.589563 23 O 5.172148 4.548823 2.798132 3.484875 3.479966 11 12 13 14 15 11 H 0.000000 12 C 2.190455 0.000000 13 H 2.922697 1.104791 0.000000 14 H 2.318535 1.103595 1.769661 0.000000 15 C 4.345697 3.273656 2.842099 4.345658 0.000000 16 C 3.976454 2.531859 2.778712 3.493004 2.353606 17 C 3.492998 2.969043 3.369802 3.976442 2.353611 18 H 3.887057 2.919166 2.276417 3.886988 1.099086 19 H 4.972761 3.509829 3.761853 4.361228 3.117777 20 H 4.361225 4.015028 4.460535 4.972769 3.117759 21 H 5.406455 4.348243 3.823951 5.406425 1.099432 22 O 3.935049 3.484795 3.479853 4.566554 1.438574 23 O 4.566631 2.927192 2.589620 3.935090 1.438573 16 17 18 19 20 16 C 0.000000 17 C 1.557484 0.000000 18 H 2.944216 2.944234 0.000000 19 H 1.106804 2.249322 3.879916 0.000000 20 H 2.249321 1.106803 3.879919 2.461939 0.000000 21 H 3.157665 3.157661 1.859759 3.666569 3.666531 22 O 2.385627 1.443804 2.082099 3.127654 2.020158 23 O 1.443801 2.385625 2.082101 2.020153 3.127618 21 22 23 21 H 0.000000 22 O 2.054587 0.000000 23 O 2.054585 2.315686 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949290 1.1847460 1.0820082 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1702014633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= 0.000001 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 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) = -0.113671540845 A.U. after 5 cycles NFock= 4 Conv=0.76D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002677 0.000001596 0.000000281 2 6 0.000011201 0.000010136 0.000009092 3 6 0.000009193 -0.000008325 0.000007956 4 6 0.000002345 -0.000001371 0.000000001 5 1 0.000000172 -0.000001476 0.000000024 6 1 -0.000011697 -0.000009787 -0.000005423 7 1 -0.000009382 0.000007805 -0.000004245 8 1 0.000000149 0.000001286 -0.000000010 9 6 0.000004152 0.000000598 -0.000000722 10 1 0.000000874 -0.000000294 0.000000262 11 1 -0.000000172 -0.000000198 0.000000429 12 6 0.000003955 -0.000000112 -0.000000658 13 1 0.000000692 0.000000281 0.000000174 14 1 -0.000000032 0.000000144 0.000000296 15 6 -0.000017008 -0.000000190 0.000017810 16 6 -0.000000213 0.000000154 -0.000003249 17 6 -0.000000282 -0.000000076 -0.000003354 18 1 -0.000004773 -0.000000040 0.000001089 19 1 -0.000000151 0.000000189 -0.000000490 20 1 -0.000000188 -0.000000175 -0.000000517 21 1 -0.000000331 -0.000000004 0.000004658 22 8 0.000004509 0.000002752 -0.000012150 23 8 0.000004311 -0.000002892 -0.000011253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017810 RMS 0.000005408 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000448705 Magnitude of analytic gradient = 0.0000449232 Magnitude of difference = 0.0000002584 Angle between gradients (degrees)= 0.3228 Pt 70 Step number 5 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000369 at pt 72 Maximum DWI gradient std dev = 0.904970955 at pt 295 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815724 -1.302281 -0.019817 2 6 0 -2.034322 -0.670664 -0.667617 3 6 0 -2.034161 0.671373 -0.667382 4 6 0 -0.815406 1.302469 -0.019370 5 1 0 -0.841226 -2.409064 -0.031473 6 1 0 -2.808890 -1.307828 -1.063317 7 1 0 -2.808578 1.308864 -1.062860 8 1 0 -0.840635 2.409263 -0.030643 9 6 0 -0.738040 -0.772242 1.435418 10 1 0 0.173495 -1.167146 1.918870 11 1 0 -1.593530 -1.159424 2.015207 12 6 0 -0.737840 0.771909 1.435681 13 1 0 0.173800 1.166413 1.919259 14 1 0 -1.593224 1.159113 2.015612 15 6 0 2.267196 -0.000306 0.391516 16 6 0 0.407377 0.778825 -0.822357 17 6 0 0.407202 -0.778659 -0.822599 18 1 0 2.077047 -0.000427 1.474029 19 1 0 0.460558 1.231204 -1.831090 20 1 0 0.460321 -1.230736 -1.831470 21 1 0 3.326243 -0.000396 0.096272 22 8 0 1.655674 -1.157997 -0.204546 23 8 0 1.655959 1.157690 -0.204242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517750 0.000000 3 C 2.408161 1.342037 0.000000 4 C 2.604750 2.408159 1.517750 0.000000 5 H 1.107139 2.202316 3.364011 3.711643 0.000000 6 H 2.249808 1.078199 2.161992 3.446368 2.479744 7 H 3.446372 2.161994 1.078201 2.249810 4.330961 8 H 3.711643 3.364011 2.202317 1.107139 4.818327 9 C 1.550704 2.472533 2.861071 2.535118 2.200364 10 H 2.180670 3.436693 3.865565 3.291458 2.525045 11 H 2.183279 2.762377 3.277538 3.287232 2.513256 12 C 2.535114 2.861074 2.472535 1.550705 3.504543 13 H 3.291446 3.865563 3.436694 2.180670 4.197578 14 H 3.287238 3.277555 2.762385 2.183278 4.181859 15 C 3.371755 4.480424 4.480412 3.371719 3.955163 16 C 2.543825 2.843739 2.448810 1.553766 3.513850 17 C 1.553766 2.448820 2.843755 2.543824 2.200607 18 H 3.506354 4.683932 4.683907 3.506289 4.072392 19 H 3.365732 3.345923 2.809137 2.217091 4.264366 20 H 2.217092 2.809177 3.345977 3.365756 2.514452 21 H 4.343302 5.456046 5.456040 4.343281 4.815163 22 O 2.482489 3.750733 4.144357 3.492050 2.798148 23 O 3.492089 4.144365 3.750732 2.482495 4.357466 6 7 8 9 10 6 H 0.000000 7 H 2.616692 0.000000 8 H 4.330959 2.479748 0.000000 9 C 3.289218 3.854805 3.504545 0.000000 10 H 4.219935 4.890204 4.197590 1.104794 0.000000 11 H 3.313070 4.128351 4.181850 1.103597 1.769665 12 C 3.854809 3.289222 2.200363 1.544152 2.196347 13 H 4.890201 4.219941 2.525049 2.196346 2.333559 14 H 4.128371 3.313080 2.513249 2.190456 2.922693 15 C 5.439927 5.439909 3.955105 3.273692 2.842166 16 C 3.841426 3.268202 2.200607 2.969064 3.369841 17 C 3.268213 3.841447 3.513849 2.531849 2.778703 18 H 5.658604 5.658566 4.072285 2.919230 2.276538 19 H 4.210160 3.359086 2.514466 4.015036 4.460570 20 H 3.359128 4.210229 4.264394 3.509821 3.761829 21 H 6.379176 6.379167 4.815126 4.348270 3.824002 22 O 4.548876 5.172199 4.357423 2.927141 2.589562 23 O 5.172201 4.548864 2.798134 3.484875 3.479966 11 12 13 14 15 11 H 0.000000 12 C 2.190457 0.000000 13 H 2.922700 1.104793 0.000000 14 H 2.318537 1.103597 1.769664 0.000000 15 C 4.345702 3.273658 2.842101 4.345662 0.000000 16 C 3.976456 2.531858 2.778712 3.493006 2.353606 17 C 3.493000 2.969042 3.369802 3.976443 2.353611 18 H 3.887065 2.919172 2.276421 3.886995 1.099086 19 H 4.972763 3.509830 3.761854 4.361231 3.117778 20 H 4.361228 4.015029 4.460536 4.972772 3.117759 21 H 5.406461 4.348246 3.823954 5.406429 1.099432 22 O 3.935051 3.484794 3.479853 4.566556 1.438574 23 O 4.566633 2.927191 2.589619 3.935091 1.438573 16 17 18 19 20 16 C 0.000000 17 C 1.557484 0.000000 18 H 2.944218 2.944236 0.000000 19 H 1.106805 2.249322 3.879918 0.000000 20 H 2.249321 1.106804 3.879921 2.461940 0.000000 21 H 3.157665 3.157660 1.859760 3.666567 3.666529 22 O 2.385627 1.443804 2.082099 3.127655 2.020159 23 O 1.443801 2.385625 2.082100 2.020154 3.127619 21 22 23 21 H 0.000000 22 O 2.054588 0.000000 23 O 2.054585 2.315686 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949283 1.1847452 1.0820072 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1698977762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000001 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 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) = -0.113671540582 A.U. after 5 cycles NFock= 4 Conv=0.51D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001525 -0.000001362 -0.000000170 2 6 -0.000009678 -0.000009049 -0.000001508 3 6 -0.000010351 0.000009531 -0.000002002 4 6 0.000001324 0.000001475 -0.000000426 5 1 0.000000180 0.000001360 0.000000016 6 1 0.000010044 0.000008504 0.000005617 7 1 0.000010801 -0.000009181 0.000005984 8 1 0.000000156 -0.000001400 -0.000000020 9 6 0.000004348 -0.000000282 0.000000528 10 1 -0.000000136 0.000000141 -0.000000247 11 1 0.000000819 0.000000234 -0.000000245 12 6 0.000004156 0.000000539 0.000000340 13 1 -0.000000073 -0.000000048 -0.000000204 14 1 0.000000698 -0.000000178 -0.000000209 15 6 -0.000016967 -0.000000187 0.000017777 16 6 -0.000000091 0.000000517 -0.000003704 17 6 -0.000000163 -0.000000441 -0.000003809 18 1 -0.000004778 -0.000000041 0.000001012 19 1 -0.000000173 -0.000000026 -0.000000032 20 1 -0.000000211 0.000000043 -0.000000052 21 1 -0.000000514 -0.000000003 0.000004711 22 8 0.000004645 0.000002798 -0.000012142 23 8 0.000004438 -0.000002943 -0.000011217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017777 RMS 0.000005223 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000433547 Magnitude of analytic gradient = 0.0000433825 Magnitude of difference = 0.0000001678 Angle between gradients (degrees)= 0.2186 Pt 70 Step number 6 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000369 at pt 72 Maximum DWI gradient std dev = 0.904829966 at pt 295 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815724 -1.302281 -0.019816 2 6 0 -2.034321 -0.670664 -0.667618 3 6 0 -2.034161 0.671373 -0.667384 4 6 0 -0.815406 1.302469 -0.019371 5 1 0 -0.841226 -2.409064 -0.031472 6 1 0 -2.808891 -1.307831 -1.063323 7 1 0 -2.808572 1.308860 -1.062863 8 1 0 -0.840635 2.409262 -0.030643 9 6 0 -0.738041 -0.772242 1.435418 10 1 0 0.173494 -1.167146 1.918870 11 1 0 -1.593530 -1.159424 2.015206 12 6 0 -0.737841 0.771909 1.435681 13 1 0 0.173798 1.166413 1.919259 14 1 0 -1.593225 1.159113 2.015611 15 6 0 2.267196 -0.000307 0.391517 16 6 0 0.407377 0.778825 -0.822357 17 6 0 0.407202 -0.778659 -0.822599 18 1 0 2.077047 -0.000428 1.474030 19 1 0 0.460559 1.231204 -1.831090 20 1 0 0.460321 -1.230736 -1.831470 21 1 0 3.326243 -0.000396 0.096273 22 8 0 1.655674 -1.157997 -0.204546 23 8 0 1.655959 1.157690 -0.204241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517750 0.000000 3 C 2.408161 1.342037 0.000000 4 C 2.604750 2.408159 1.517750 0.000000 5 H 1.107139 2.202316 3.364012 3.711643 0.000000 6 H 2.249811 1.078204 2.161996 3.446372 2.479746 7 H 3.446367 2.161990 1.078196 2.249806 4.330957 8 H 3.711642 3.364011 2.202317 1.107138 4.818327 9 C 1.550704 2.472534 2.861071 2.535118 2.200364 10 H 2.180669 3.436693 3.865566 3.291458 2.525045 11 H 2.183279 2.762377 3.277539 3.287232 2.513256 12 C 2.535114 2.861074 2.472536 1.550705 3.504543 13 H 3.291446 3.865563 3.436695 2.180670 4.197579 14 H 3.287237 3.277555 2.762386 2.183278 4.181859 15 C 3.371755 4.480424 4.480412 3.371719 3.955164 16 C 2.543826 2.843739 2.448810 1.553766 3.513850 17 C 1.553766 2.448820 2.843754 2.543824 2.200608 18 H 3.506354 4.683932 4.683908 3.506290 4.072392 19 H 3.365732 3.345922 2.809137 2.217091 4.264366 20 H 2.217092 2.809176 3.345976 3.365755 2.514453 21 H 4.343302 5.456046 5.456040 4.343281 4.815163 22 O 2.482489 3.750732 4.144357 3.492051 2.798148 23 O 3.492089 4.144365 3.750732 2.482495 4.357466 6 7 8 9 10 6 H 0.000000 7 H 2.616691 0.000000 8 H 4.330963 2.479745 0.000000 9 C 3.289223 3.854802 3.504545 0.000000 10 H 4.219939 4.890200 4.197589 1.104794 0.000000 11 H 3.313076 4.128349 4.181850 1.103597 1.769665 12 C 3.854814 3.289219 2.200363 1.544152 2.196347 13 H 4.890206 4.219938 2.525049 2.196346 2.333559 14 H 4.128376 3.313079 2.513249 2.190456 2.922693 15 C 5.439930 5.439904 3.955105 3.273692 2.842166 16 C 3.841429 3.268197 2.200607 2.969064 3.369841 17 C 3.268215 3.841441 3.513849 2.531849 2.778703 18 H 5.658609 5.658563 4.072286 2.919230 2.276538 19 H 4.210162 3.359081 2.514466 4.015035 4.460570 20 H 3.359128 4.210222 4.264394 3.509821 3.761829 21 H 6.379179 6.379162 4.815126 4.348271 3.824002 22 O 4.548878 5.172194 4.357424 2.927141 2.589563 23 O 5.172204 4.548859 2.798134 3.484875 3.479966 11 12 13 14 15 11 H 0.000000 12 C 2.190457 0.000000 13 H 2.922700 1.104793 0.000000 14 H 2.318537 1.103597 1.769664 0.000000 15 C 4.345702 3.273659 2.842102 4.345663 0.000000 16 C 3.976456 2.531859 2.778713 3.493006 2.353606 17 C 3.493000 2.969043 3.369802 3.976443 2.353611 18 H 3.887066 2.919173 2.276423 3.886996 1.099086 19 H 4.972763 3.509830 3.761854 4.361231 3.117777 20 H 4.361228 4.015029 4.460537 4.972772 3.117759 21 H 5.406461 4.348247 3.823955 5.406430 1.099432 22 O 3.935051 3.484795 3.479854 4.566556 1.438574 23 O 4.566633 2.927191 2.589620 3.935091 1.438573 16 17 18 19 20 16 C 0.000000 17 C 1.557484 0.000000 18 H 2.944219 2.944236 0.000000 19 H 1.106805 2.249322 3.879918 0.000000 20 H 2.249321 1.106804 3.879921 2.461940 0.000000 21 H 3.157665 3.157660 1.859760 3.666566 3.666529 22 O 2.385627 1.443804 2.082099 3.127655 2.020159 23 O 1.443801 2.385625 2.082101 2.020154 3.127619 21 22 23 21 H 0.000000 22 O 2.054588 0.000000 23 O 2.054585 2.315686 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949280 1.1847452 1.0820073 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1698949234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 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) = -0.113671540536 A.U. after 4 cycles NFock= 3 Conv=0.78D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001402 -0.000001460 -0.000000280 2 6 -0.000011058 -0.000010508 -0.000002314 3 6 -0.000008718 0.000007903 -0.000001234 4 6 0.000001497 0.000001358 -0.000000362 5 1 0.000000180 0.000001482 0.000000016 6 1 0.000011702 0.000009937 0.000006569 7 1 0.000008848 -0.000007574 0.000005090 8 1 0.000000158 -0.000001255 -0.000000018 9 6 0.000004328 -0.000000287 0.000000545 10 1 -0.000000148 0.000000143 -0.000000249 11 1 0.000000833 0.000000243 -0.000000256 12 6 0.000004146 0.000000538 0.000000334 13 1 -0.000000085 -0.000000053 -0.000000213 14 1 0.000000703 -0.000000179 -0.000000209 15 6 -0.000016967 -0.000000188 0.000017778 16 6 -0.000000098 0.000000508 -0.000003687 17 6 -0.000000133 -0.000000444 -0.000003816 18 1 -0.000004770 -0.000000043 0.000000967 19 1 -0.000000172 -0.000000023 -0.000000043 20 1 -0.000000210 0.000000046 -0.000000047 21 1 -0.000000554 -0.000000005 0.000004722 22 8 0.000004656 0.000002823 -0.000012095 23 8 0.000004461 -0.000002964 -0.000011196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017778 RMS 0.000005217 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000433481 Magnitude of analytic gradient = 0.0000433344 Magnitude of difference = 0.0000000404 Angle between gradients (degrees)= 0.0503 Pt 70 Step number 7 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000369 at pt 72 Maximum DWI gradient std dev = 0.904821618 at pt 295 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815724 -1.302281 -0.019817 2 6 0 -2.034322 -0.670664 -0.667617 3 6 0 -2.034161 0.671373 -0.667382 4 6 0 -0.815406 1.302469 -0.019370 5 1 0 -0.841225 -2.409064 -0.031473 6 1 0 -2.808886 -1.307826 -1.063319 7 1 0 -2.808579 1.308865 -1.062863 8 1 0 -0.840635 2.409263 -0.030643 9 6 0 -0.738040 -0.772243 1.435418 10 1 0 0.173494 -1.167146 1.918870 11 1 0 -1.593530 -1.159424 2.015206 12 6 0 -0.737840 0.771909 1.435681 13 1 0 0.173800 1.166413 1.919259 14 1 0 -1.593224 1.159113 2.015612 15 6 0 2.267193 -0.000307 0.391519 16 6 0 0.407377 0.778825 -0.822358 17 6 0 0.407202 -0.778659 -0.822599 18 1 0 2.077039 -0.000428 1.474031 19 1 0 0.460558 1.231204 -1.831090 20 1 0 0.460321 -1.230736 -1.831470 21 1 0 3.326242 -0.000396 0.096280 22 8 0 1.655674 -1.157996 -0.204547 23 8 0 1.655959 1.157689 -0.204242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517750 0.000000 3 C 2.408161 1.342037 0.000000 4 C 2.604750 2.408160 1.517750 0.000000 5 H 1.107138 2.202316 3.364011 3.711642 0.000000 6 H 2.249805 1.078195 2.161988 3.446365 2.479742 7 H 3.446375 2.161997 1.078204 2.249812 4.330963 8 H 3.711643 3.364012 2.202317 1.107139 4.818327 9 C 1.550704 2.472534 2.861071 2.535118 2.200364 10 H 2.180670 3.436694 3.865565 3.291458 2.525045 11 H 2.183279 2.762377 3.277538 3.287232 2.513256 12 C 2.535114 2.861074 2.472535 1.550705 3.504543 13 H 3.291447 3.865564 3.436694 2.180671 4.197579 14 H 3.287238 3.277555 2.762385 2.183278 4.181859 15 C 3.371753 4.480422 4.480410 3.371717 3.955162 16 C 2.543826 2.843740 2.448810 1.553766 3.513850 17 C 1.553766 2.448820 2.843754 2.543824 2.200607 18 H 3.506349 4.683926 4.683901 3.506284 4.072387 19 H 3.365732 3.345923 2.809137 2.217091 4.264366 20 H 2.217092 2.809177 3.345976 3.365756 2.514452 21 H 4.343301 5.456047 5.456040 4.343280 4.815162 22 O 2.482489 3.750733 4.144357 3.492050 2.798148 23 O 3.492089 4.144366 3.750732 2.482496 4.357466 6 7 8 9 10 6 H 0.000000 7 H 2.616691 0.000000 8 H 4.330956 2.479749 0.000000 9 C 3.289216 3.854809 3.504545 0.000000 10 H 4.219933 4.890207 4.197590 1.104794 0.000000 11 H 3.313070 4.128354 4.181850 1.103597 1.769665 12 C 3.854806 3.289225 2.200363 1.544152 2.196347 13 H 4.890199 4.219944 2.525049 2.196347 2.333559 14 H 4.128369 3.313083 2.513249 2.190456 2.922693 15 C 5.439921 5.439910 3.955103 3.273688 2.842163 16 C 3.841422 3.268204 2.200608 2.969064 3.369842 17 C 3.268208 3.841449 3.513850 2.531849 2.778704 18 H 5.658595 5.658563 4.072281 2.919222 2.276531 19 H 4.210156 3.359086 2.514466 4.015036 4.460571 20 H 3.359124 4.210230 4.264394 3.509821 3.761830 21 H 6.379173 6.379170 4.815125 4.348267 3.823998 22 O 4.548872 5.172201 4.357424 2.927141 2.589563 23 O 5.172197 4.548866 2.798134 3.484875 3.479967 11 12 13 14 15 11 H 0.000000 12 C 2.190457 0.000000 13 H 2.922700 1.104794 0.000000 14 H 2.318537 1.103598 1.769664 0.000000 15 C 4.345698 3.273655 2.842098 4.345659 0.000000 16 C 3.976456 2.531859 2.778713 3.493006 2.353606 17 C 3.493000 2.969043 3.369803 3.976444 2.353611 18 H 3.887057 2.919164 2.276415 3.886988 1.099086 19 H 4.972763 3.509830 3.761855 4.361231 3.117778 20 H 4.361228 4.015029 4.460537 4.972772 3.117760 21 H 5.406457 4.348243 3.823950 5.406426 1.099432 22 O 3.935052 3.484795 3.479854 4.566557 1.438574 23 O 4.566634 2.927192 2.589620 3.935092 1.438574 16 17 18 19 20 16 C 0.000000 17 C 1.557484 0.000000 18 H 2.944216 2.944233 0.000000 19 H 1.106805 2.249322 3.879916 0.000000 20 H 2.249321 1.106804 3.879919 2.461940 0.000000 21 H 3.157666 3.157662 1.859760 3.666571 3.666533 22 O 2.385626 1.443804 2.082099 3.127655 2.020159 23 O 1.443801 2.385625 2.082101 2.020154 3.127618 21 22 23 21 H 0.000000 22 O 2.054588 0.000000 23 O 2.054585 2.315686 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949278 1.1847455 1.0820077 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1699130920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 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) = -0.113671540938 A.U. after 5 cycles NFock= 4 Conv=0.27D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001642 -0.000001277 -0.000000121 2 6 -0.000008450 -0.000007847 -0.000000987 3 6 -0.000011270 0.000010513 -0.000002544 4 6 0.000001220 0.000001552 -0.000000459 5 1 0.000000181 0.000001251 0.000000016 6 1 0.000008608 0.000007322 0.000004966 7 1 0.000011912 -0.000010142 0.000006621 8 1 0.000000155 -0.000001503 -0.000000020 9 6 0.000004323 -0.000000248 0.000000510 10 1 -0.000000126 0.000000134 -0.000000241 11 1 0.000000802 0.000000228 -0.000000236 12 6 0.000004129 0.000000642 0.000000481 13 1 -0.000000208 -0.000000105 -0.000000271 14 1 0.000000841 -0.000000240 -0.000000303 15 6 -0.000016914 -0.000000188 0.000017720 16 6 -0.000000077 0.000000520 -0.000003696 17 6 -0.000000155 -0.000000436 -0.000003796 18 1 -0.000004752 -0.000000039 0.000000915 19 1 -0.000000173 -0.000000030 -0.000000027 20 1 -0.000000210 0.000000040 -0.000000058 21 1 -0.000000604 -0.000000004 0.000004721 22 8 0.000004664 0.000002843 -0.000012051 23 8 0.000004462 -0.000002984 -0.000011142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017720 RMS 0.000005209 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000432893 Magnitude of analytic gradient = 0.0000432733 Magnitude of difference = 0.0000001034 Angle between gradients (degrees)= 0.1352 Pt 70 Step number 8 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000369 at pt 72 Maximum DWI gradient std dev = 0.905047909 at pt 295 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815724 -1.302281 -0.019817 2 6 0 -2.034324 -0.670666 -0.667619 3 6 0 -2.034164 0.671377 -0.667385 4 6 0 -0.815406 1.302469 -0.019371 5 1 0 -0.841226 -2.409060 -0.031472 6 1 0 -2.808860 -1.307804 -1.063305 7 1 0 -2.808532 1.308826 -1.062841 8 1 0 -0.840635 2.409257 -0.030643 9 6 0 -0.738040 -0.772242 1.435418 10 1 0 0.173492 -1.167145 1.918869 11 1 0 -1.593528 -1.159423 2.015205 12 6 0 -0.737841 0.771910 1.435681 13 1 0 0.173798 1.166412 1.919259 14 1 0 -1.593223 1.159112 2.015610 15 6 0 2.267194 -0.000307 0.391519 16 6 0 0.407377 0.778825 -0.822357 17 6 0 0.407202 -0.778659 -0.822599 18 1 0 2.077042 -0.000428 1.474030 19 1 0 0.460559 1.231203 -1.831089 20 1 0 0.460321 -1.230736 -1.831469 21 1 0 3.326242 -0.000397 0.096277 22 8 0 1.655674 -1.157997 -0.204546 23 8 0 1.655959 1.157689 -0.204242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517752 0.000000 3 C 2.408166 1.342043 0.000000 4 C 2.604750 2.408163 1.517752 0.000000 5 H 1.107134 2.202312 3.364012 3.711639 0.000000 6 H 2.249775 1.078155 2.161958 3.446329 2.479724 7 H 3.446312 2.161941 1.078134 2.249760 4.330900 8 H 3.711638 3.364009 2.202313 1.107133 4.818317 9 C 1.550704 2.472536 2.861076 2.535118 2.200361 10 H 2.180668 3.436694 3.865568 3.291457 2.525042 11 H 2.183277 2.762377 3.277541 3.287231 2.513253 12 C 2.535115 2.861077 2.472539 1.550705 3.504539 13 H 3.291445 3.865565 3.436696 2.180669 4.197574 14 H 3.287236 3.277556 2.762386 2.183277 4.181853 15 C 3.371754 4.480426 4.480415 3.371718 3.955160 16 C 2.543826 2.843742 2.448813 1.553766 3.513846 17 C 1.553766 2.448822 2.843759 2.543825 2.200604 18 H 3.506351 4.683931 4.683908 3.506286 4.072387 19 H 3.365732 3.345924 2.809138 2.217090 4.264362 20 H 2.217092 2.809178 3.345980 3.365755 2.514450 21 H 4.343302 5.456049 5.456044 4.343281 4.815160 22 O 2.482489 3.750735 4.144361 3.492051 2.798146 23 O 3.492089 4.144369 3.750735 2.482496 4.357463 6 7 8 9 10 6 H 0.000000 7 H 2.616630 0.000000 8 H 4.330917 2.479718 0.000000 9 C 3.289185 3.854748 3.504540 0.000000 10 H 4.219902 4.890143 4.197583 1.104791 0.000000 11 H 3.313046 4.128299 4.181844 1.103595 1.769661 12 C 3.854771 3.289172 2.200359 1.544152 2.196345 13 H 4.890161 4.219892 2.525045 2.196345 2.333558 14 H 4.128337 3.313043 2.513246 2.190454 2.922690 15 C 5.439888 5.439852 3.955101 3.273690 2.842165 16 C 3.841387 3.268150 2.200603 2.969064 3.369840 17 C 3.268178 3.841388 3.513845 2.531850 2.778703 18 H 5.658563 5.658506 4.072280 2.919225 2.276535 19 H 4.210124 3.359045 2.514463 4.015035 4.460568 20 H 3.359100 4.210174 4.264389 3.509820 3.761828 21 H 6.379139 6.379112 4.815123 4.348268 3.824000 22 O 4.548843 5.172139 4.357419 2.927141 2.589563 23 O 5.172161 4.548815 2.798132 3.484875 3.479966 11 12 13 14 15 11 H 0.000000 12 C 2.190455 0.000000 13 H 2.922696 1.104791 0.000000 14 H 2.318535 1.103595 1.769660 0.000000 15 C 4.345697 3.273657 2.842100 4.345658 0.000000 16 C 3.976454 2.531859 2.778712 3.493004 2.353606 17 C 3.492998 2.969043 3.369802 3.976442 2.353611 18 H 3.887058 2.919168 2.276419 3.886989 1.099086 19 H 4.972760 3.509829 3.761853 4.361228 3.117777 20 H 4.361225 4.015028 4.460535 4.972769 3.117759 21 H 5.406456 4.348244 3.823952 5.406425 1.099432 22 O 3.935049 3.484795 3.479853 4.566554 1.438574 23 O 4.566631 2.927192 2.589620 3.935089 1.438573 16 17 18 19 20 16 C 0.000000 17 C 1.557484 0.000000 18 H 2.944217 2.944234 0.000000 19 H 1.106804 2.249322 3.879916 0.000000 20 H 2.249321 1.106803 3.879919 2.461939 0.000000 21 H 3.157665 3.157661 1.859759 3.666568 3.666531 22 O 2.385627 1.443804 2.082099 3.127654 2.020158 23 O 1.443801 2.385625 2.082101 2.020153 3.127618 21 22 23 21 H 0.000000 22 O 2.054588 0.000000 23 O 2.054585 2.315686 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949289 1.1847459 1.0820081 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1701877767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= 0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 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) = -0.113671540776 A.U. after 5 cycles NFock= 4 Conv=0.52D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002236 0.000001232 0.000000035 2 6 0.000006470 0.000005386 0.000006688 3 6 0.000012705 -0.000011961 0.000009741 4 6 0.000002722 -0.000001586 0.000000196 5 1 0.000000170 -0.000001044 0.000000021 6 1 -0.000006166 -0.000005129 -0.000002595 7 1 -0.000013643 0.000011396 -0.000006427 8 1 0.000000153 0.000001587 -0.000000008 9 6 0.000004155 0.000000606 -0.000000743 10 1 0.000000930 -0.000000314 0.000000294 11 1 -0.000000210 -0.000000213 0.000000455 12 6 0.000003975 -0.000000170 -0.000000769 13 1 0.000000770 0.000000314 0.000000212 14 1 -0.000000133 0.000000188 0.000000363 15 6 -0.000017014 -0.000000180 0.000017819 16 6 -0.000000227 0.000000153 -0.000003251 17 6 -0.000000238 -0.000000101 -0.000003390 18 1 -0.000004764 -0.000000040 0.000001001 19 1 -0.000000154 0.000000190 -0.000000503 20 1 -0.000000191 -0.000000158 -0.000000485 21 1 -0.000000425 -0.000000005 0.000004679 22 8 0.000004537 0.000002794 -0.000012124 23 8 0.000004342 -0.000002946 -0.000011209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017819 RMS 0.000005390 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000447467 Magnitude of analytic gradient = 0.0000447716 Magnitude of difference = 0.0000001478 Angle between gradients (degrees)= 0.1865 Pt 70 Step number 9 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000369 at pt 72 Maximum DWI gradient std dev = 0.904940223 at pt 295 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815724 -1.302281 -0.019817 2 6 0 -2.034322 -0.670664 -0.667617 3 6 0 -2.034161 0.671373 -0.667382 4 6 0 -0.815406 1.302469 -0.019370 5 1 0 -0.841226 -2.409064 -0.031473 6 1 0 -2.808891 -1.307829 -1.063319 7 1 0 -2.808577 1.308862 -1.062859 8 1 0 -0.840635 2.409262 -0.030643 9 6 0 -0.738040 -0.772243 1.435418 10 1 0 0.173494 -1.167146 1.918869 11 1 0 -1.593530 -1.159424 2.015206 12 6 0 -0.737841 0.771909 1.435681 13 1 0 0.173800 1.166412 1.919259 14 1 0 -1.593224 1.159112 2.015612 15 6 0 2.267196 -0.000306 0.391516 16 6 0 0.407377 0.778825 -0.822357 17 6 0 0.407202 -0.778659 -0.822599 18 1 0 2.077049 -0.000427 1.474028 19 1 0 0.460558 1.231204 -1.831090 20 1 0 0.460321 -1.230736 -1.831470 21 1 0 3.326243 -0.000396 0.096270 22 8 0 1.655674 -1.157997 -0.204546 23 8 0 1.655959 1.157690 -0.204241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517750 0.000000 3 C 2.408161 1.342037 0.000000 4 C 2.604750 2.408159 1.517750 0.000000 5 H 1.107139 2.202316 3.364011 3.711643 0.000000 6 H 2.249809 1.078201 2.161993 3.446370 2.479745 7 H 3.446370 2.161992 1.078199 2.249809 4.330959 8 H 3.711643 3.364011 2.202317 1.107139 4.818327 9 C 1.550704 2.472533 2.861071 2.535118 2.200364 10 H 2.180669 3.436693 3.865565 3.291458 2.525045 11 H 2.183279 2.762377 3.277538 3.287232 2.513256 12 C 2.535114 2.861074 2.472535 1.550705 3.504543 13 H 3.291446 3.865563 3.436694 2.180671 4.197579 14 H 3.287238 3.277555 2.762385 2.183278 4.181859 15 C 3.371755 4.480424 4.480413 3.371719 3.955164 16 C 2.543825 2.843739 2.448810 1.553766 3.513850 17 C 1.553766 2.448820 2.843755 2.543824 2.200607 18 H 3.506356 4.683933 4.683909 3.506291 4.072394 19 H 3.365732 3.345922 2.809137 2.217091 4.264366 20 H 2.217092 2.809177 3.345977 3.365756 2.514452 21 H 4.343302 5.456046 5.456040 4.343281 4.815163 22 O 2.482489 3.750733 4.144357 3.492050 2.798148 23 O 3.492089 4.144365 3.750732 2.482495 4.357466 6 7 8 9 10 6 H 0.000000 7 H 2.616692 0.000000 8 H 4.330961 2.479747 0.000000 9 C 3.289219 3.854804 3.504545 0.000000 10 H 4.219936 4.890202 4.197589 1.104794 0.000000 11 H 3.313072 4.128349 4.181850 1.103597 1.769665 12 C 3.854810 3.289221 2.200363 1.544152 2.196347 13 H 4.890203 4.219940 2.525049 2.196346 2.333559 14 H 4.128373 3.313079 2.513249 2.190456 2.922693 15 C 5.439929 5.439908 3.955105 3.273692 2.842167 16 C 3.841427 3.268201 2.200607 2.969064 3.369841 17 C 3.268214 3.841446 3.513849 2.531849 2.778703 18 H 5.658607 5.658567 4.072287 2.919232 2.276540 19 H 4.210161 3.359085 2.514466 4.015035 4.460570 20 H 3.359129 4.210227 4.264394 3.509821 3.761829 21 H 6.379177 6.379166 4.815126 4.348271 3.824003 22 O 4.548877 5.172198 4.357423 2.927141 2.589562 23 O 5.172202 4.548863 2.798134 3.484875 3.479966 11 12 13 14 15 11 H 0.000000 12 C 2.190457 0.000000 13 H 2.922700 1.104793 0.000000 14 H 2.318537 1.103597 1.769664 0.000000 15 C 4.345702 3.273659 2.842102 4.345663 0.000000 16 C 3.976456 2.531858 2.778712 3.493006 2.353606 17 C 3.493000 2.969042 3.369802 3.976444 2.353612 18 H 3.887067 2.919174 2.276423 3.886997 1.099086 19 H 4.972763 3.509830 3.761854 4.361231 3.117777 20 H 4.361227 4.015028 4.460536 4.972772 3.117759 21 H 5.406462 4.348247 3.823955 5.406431 1.099432 22 O 3.935051 3.484794 3.479853 4.566556 1.438574 23 O 4.566633 2.927191 2.589619 3.935091 1.438573 16 17 18 19 20 16 C 0.000000 17 C 1.557484 0.000000 18 H 2.944219 2.944237 0.000000 19 H 1.106805 2.249322 3.879918 0.000000 20 H 2.249321 1.106804 3.879921 2.461940 0.000000 21 H 3.157664 3.157660 1.859760 3.666566 3.666528 22 O 2.385627 1.443804 2.082099 3.127655 2.020159 23 O 1.443801 2.385625 2.082100 2.020154 3.127619 21 22 23 21 H 0.000000 22 O 2.054588 0.000000 23 O 2.054585 2.315686 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949283 1.1847452 1.0820071 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1698934409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000001 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 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) = -0.113671540469 A.U. after 5 cycles NFock= 4 Conv=0.56D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001482 -0.000001400 -0.000000218 2 6 -0.000010210 -0.000009587 -0.000001782 3 6 -0.000009824 0.000008999 -0.000001733 4 6 0.000001373 0.000001438 -0.000000386 5 1 0.000000180 0.000001404 0.000000015 6 1 0.000010667 0.000009037 0.000005962 7 1 0.000010178 -0.000008650 0.000005653 8 1 0.000000155 -0.000001362 -0.000000020 9 6 0.000004347 -0.000000239 0.000000486 10 1 -0.000000086 0.000000120 -0.000000222 11 1 0.000000771 0.000000212 -0.000000215 12 6 0.000004158 0.000000588 0.000000395 13 1 -0.000000133 -0.000000075 -0.000000235 14 1 0.000000756 -0.000000204 -0.000000247 15 6 -0.000016979 -0.000000182 0.000017796 16 6 -0.000000107 0.000000517 -0.000003696 17 6 -0.000000156 -0.000000441 -0.000003812 18 1 -0.000004783 -0.000000043 0.000001019 19 1 -0.000000169 -0.000000024 -0.000000034 20 1 -0.000000210 0.000000041 -0.000000047 21 1 -0.000000506 -0.000000003 0.000004714 22 8 0.000004646 0.000002798 -0.000012158 23 8 0.000004450 -0.000002942 -0.000011237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017796 RMS 0.000005225 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000433641 Magnitude of analytic gradient = 0.0000434053 Magnitude of difference = 0.0000001699 Angle between gradients (degrees)= 0.2177 Pt 70 Step number 10 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000369 at pt 72 Maximum DWI gradient std dev = 0.904764713 at pt 295 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815724 -1.302281 -0.019816 2 6 0 -2.034321 -0.670664 -0.667617 3 6 0 -2.034161 0.671373 -0.667383 4 6 0 -0.815406 1.302469 -0.019371 5 1 0 -0.841225 -2.409064 -0.031472 6 1 0 -2.808891 -1.307830 -1.063321 7 1 0 -2.808574 1.308862 -1.062862 8 1 0 -0.840635 2.409262 -0.030643 9 6 0 -0.738040 -0.772242 1.435418 10 1 0 0.173495 -1.167146 1.918870 11 1 0 -1.593530 -1.159424 2.015207 12 6 0 -0.737841 0.771909 1.435681 13 1 0 0.173799 1.166413 1.919260 14 1 0 -1.593225 1.159113 2.015611 15 6 0 2.267193 -0.000307 0.391521 16 6 0 0.407377 0.778825 -0.822358 17 6 0 0.407202 -0.778659 -0.822599 18 1 0 2.077036 -0.000428 1.474032 19 1 0 0.460559 1.231204 -1.831090 20 1 0 0.460320 -1.230736 -1.831470 21 1 0 3.326242 -0.000397 0.096283 22 8 0 1.655674 -1.157996 -0.204547 23 8 0 1.655959 1.157689 -0.204243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517750 0.000000 3 C 2.408161 1.342037 0.000000 4 C 2.604750 2.408159 1.517750 0.000000 5 H 1.107139 2.202316 3.364012 3.711643 0.000000 6 H 2.249810 1.078202 2.161994 3.446371 2.479745 7 H 3.446369 2.161991 1.078198 2.249807 4.330958 8 H 3.711643 3.364011 2.202317 1.107139 4.818327 9 C 1.550704 2.472533 2.861071 2.535118 2.200364 10 H 2.180670 3.436693 3.865566 3.291458 2.525045 11 H 2.183279 2.762377 3.277539 3.287232 2.513256 12 C 2.535114 2.861074 2.472535 1.550705 3.504543 13 H 3.291447 3.865563 3.436695 2.180671 4.197579 14 H 3.287237 3.277554 2.762385 2.183278 4.181859 15 C 3.371752 4.480421 4.480410 3.371716 3.955161 16 C 2.543826 2.843739 2.448810 1.553766 3.513850 17 C 1.553766 2.448820 2.843754 2.543824 2.200607 18 H 3.506347 4.683923 4.683900 3.506282 4.072385 19 H 3.365732 3.345922 2.809137 2.217091 4.264366 20 H 2.217092 2.809177 3.345976 3.365756 2.514452 21 H 4.343301 5.456046 5.456041 4.343280 4.815162 22 O 2.482490 3.750733 4.144357 3.492051 2.798149 23 O 3.492089 4.144365 3.750732 2.482496 4.357466 6 7 8 9 10 6 H 0.000000 7 H 2.616692 0.000000 8 H 4.330962 2.479746 0.000000 9 C 3.289221 3.854803 3.504545 0.000000 10 H 4.219938 4.890202 4.197590 1.104794 0.000000 11 H 3.313074 4.128350 4.181850 1.103597 1.769665 12 C 3.854812 3.289220 2.200363 1.544152 2.196347 13 H 4.890205 4.219939 2.525049 2.196346 2.333559 14 H 4.128375 3.313080 2.513249 2.190456 2.922693 15 C 5.439927 5.439904 3.955103 3.273687 2.842162 16 C 3.841428 3.268198 2.200607 2.969064 3.369842 17 C 3.268214 3.841443 3.513849 2.531850 2.778704 18 H 5.658599 5.658556 4.072279 2.919219 2.276529 19 H 4.210162 3.359082 2.514466 4.015036 4.460571 20 H 3.359127 4.210224 4.264394 3.509821 3.761830 21 H 6.379178 6.379164 4.815125 4.348266 3.823996 22 O 4.548877 5.172195 4.357424 2.927142 2.589564 23 O 5.172203 4.548861 2.798134 3.484875 3.479967 11 12 13 14 15 11 H 0.000000 12 C 2.190457 0.000000 13 H 2.922700 1.104793 0.000000 14 H 2.318537 1.103597 1.769664 0.000000 15 C 4.345698 3.273655 2.842097 4.345658 0.000000 16 C 3.976456 2.531859 2.778713 3.493006 2.353606 17 C 3.493000 2.969043 3.369803 3.976444 2.353611 18 H 3.887055 2.919162 2.276413 3.886986 1.099086 19 H 4.972764 3.509830 3.761855 4.361231 3.117779 20 H 4.361228 4.015029 4.460537 4.972772 3.117761 21 H 5.406456 4.348242 3.823949 5.406425 1.099432 22 O 3.935052 3.484795 3.479855 4.566557 1.438574 23 O 4.566634 2.927192 2.589621 3.935092 1.438574 16 17 18 19 20 16 C 0.000000 17 C 1.557484 0.000000 18 H 2.944215 2.944232 0.000000 19 H 1.106805 2.249322 3.879916 0.000000 20 H 2.249321 1.106804 3.879919 2.461940 0.000000 21 H 3.157667 3.157662 1.859760 3.666572 3.666534 22 O 2.385626 1.443804 2.082099 3.127654 2.020159 23 O 1.443801 2.385625 2.082101 2.020154 3.127619 21 22 23 21 H 0.000000 22 O 2.054588 0.000000 23 O 2.054586 2.315686 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949276 1.1847455 1.0820078 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1699136975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 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) = -0.113671541049 A.U. after 5 cycles NFock= 4 Conv=0.32D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001440 -0.000001446 -0.000000235 2 6 -0.000010619 -0.000010056 -0.000002109 3 6 -0.000009286 0.000008477 -0.000001529 4 6 0.000001437 0.000001420 -0.000000370 5 1 0.000000180 0.000001461 0.000000016 6 1 0.000011173 0.000009488 0.000006290 7 1 0.000009519 -0.000008136 0.000005423 8 1 0.000000158 -0.000001324 -0.000000019 9 6 0.000004309 -0.000000331 0.000000620 10 1 -0.000000221 0.000000173 -0.000000287 11 1 0.000000907 0.000000276 -0.000000306 12 6 0.000004126 0.000000596 0.000000433 13 1 -0.000000172 -0.000000089 -0.000000257 14 1 0.000000796 -0.000000219 -0.000000272 15 6 -0.000016902 -0.000000189 0.000017700 16 6 -0.000000082 0.000000511 -0.000003690 17 6 -0.000000130 -0.000000446 -0.000003810 18 1 -0.000004744 -0.000000041 0.000000878 19 1 -0.000000175 -0.000000028 -0.000000037 20 1 -0.000000212 0.000000048 -0.000000046 21 1 -0.000000642 -0.000000005 0.000004725 22 8 0.000004669 0.000002860 -0.000012009 23 8 0.000004471 -0.000003002 -0.000011109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017700 RMS 0.000005207 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000432960 Magnitude of analytic gradient = 0.0000432522 Magnitude of difference = 0.0000001800 Angle between gradients (degrees)= 0.2312 Pt 70 Step number 11 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000369 at pt 72 Maximum DWI gradient std dev = 0.905118892 at pt 295 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815724 -1.302281 -0.019817 2 6 0 -2.034325 -0.670666 -0.667619 3 6 0 -2.034164 0.671376 -0.667384 4 6 0 -0.815406 1.302469 -0.019370 5 1 0 -0.841226 -2.409059 -0.031473 6 1 0 -2.808853 -1.307798 -1.063302 7 1 0 -2.808536 1.308830 -1.062842 8 1 0 -0.840635 2.409257 -0.030643 9 6 0 -0.738040 -0.772243 1.435418 10 1 0 0.173492 -1.167146 1.918869 11 1 0 -1.593528 -1.159423 2.015205 12 6 0 -0.737841 0.771909 1.435681 13 1 0 0.173798 1.166412 1.919259 14 1 0 -1.593223 1.159112 2.015611 15 6 0 2.267194 -0.000307 0.391518 16 6 0 0.407377 0.778825 -0.822357 17 6 0 0.407202 -0.778659 -0.822599 18 1 0 2.077042 -0.000428 1.474030 19 1 0 0.460558 1.231203 -1.831089 20 1 0 0.460321 -1.230736 -1.831469 21 1 0 3.326242 -0.000396 0.096277 22 8 0 1.655674 -1.157997 -0.204546 23 8 0 1.655959 1.157689 -0.204242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517752 0.000000 3 C 2.408166 1.342043 0.000000 4 C 2.604750 2.408164 1.517752 0.000000 5 H 1.107133 2.202312 3.364011 3.711638 0.000000 6 H 2.249768 1.078145 2.161950 3.446320 2.479719 7 H 3.446317 2.161946 1.078140 2.249765 4.330905 8 H 3.711638 3.364010 2.202313 1.107133 4.818317 9 C 1.550704 2.472536 2.861075 2.535118 2.200360 10 H 2.180668 3.436694 3.865568 3.291457 2.525042 11 H 2.183278 2.762378 3.277541 3.287231 2.513253 12 C 2.535115 2.861078 2.472538 1.550705 3.504539 13 H 3.291445 3.865566 3.436696 2.180669 4.197573 14 H 3.287236 3.277557 2.762386 2.183277 4.181853 15 C 3.371754 4.480426 4.480415 3.371718 3.955160 16 C 2.543826 2.843743 2.448813 1.553766 3.513846 17 C 1.553766 2.448823 2.843759 2.543825 2.200604 18 H 3.506352 4.683932 4.683908 3.506287 4.072387 19 H 3.365732 3.345925 2.809138 2.217090 4.264361 20 H 2.217092 2.809178 3.345979 3.365755 2.514450 21 H 4.343302 5.456049 5.456044 4.343281 4.815160 22 O 2.482489 3.750735 4.144361 3.492051 2.798146 23 O 3.492089 4.144369 3.750734 2.482496 4.357462 6 7 8 9 10 6 H 0.000000 7 H 2.616628 0.000000 8 H 4.330909 2.479720 0.000000 9 C 3.289178 3.854753 3.504540 0.000000 10 H 4.219895 4.890149 4.197584 1.104792 0.000000 11 H 3.313041 4.128304 4.181845 1.103595 1.769662 12 C 3.854763 3.289177 2.200359 1.544152 2.196345 13 H 4.890153 4.219896 2.525045 2.196345 2.333558 14 H 4.128330 3.313046 2.513246 2.190455 2.922690 15 C 5.439880 5.439857 3.955101 3.273690 2.842165 16 C 3.841378 3.268155 2.200604 2.969064 3.369840 17 C 3.268170 3.841393 3.513845 2.531850 2.778703 18 H 5.658556 5.658512 4.072280 2.919226 2.276536 19 H 4.210116 3.359049 2.514463 4.015035 4.460568 20 H 3.359095 4.210179 4.264389 3.509820 3.761828 21 H 6.379131 6.379117 4.815123 4.348268 3.824000 22 O 4.548836 5.172145 4.357419 2.927141 2.589563 23 O 5.172153 4.548819 2.798132 3.484875 3.479966 11 12 13 14 15 11 H 0.000000 12 C 2.190455 0.000000 13 H 2.922697 1.104791 0.000000 14 H 2.318535 1.103595 1.769661 0.000000 15 C 4.345698 3.273657 2.842100 4.345659 0.000000 16 C 3.976454 2.531859 2.778712 3.493004 2.353606 17 C 3.492998 2.969043 3.369802 3.976442 2.353611 18 H 3.887059 2.919168 2.276419 3.886990 1.099086 19 H 4.972761 3.509829 3.761853 4.361228 3.117777 20 H 4.361225 4.015028 4.460535 4.972769 3.117759 21 H 5.406457 4.348244 3.823952 5.406426 1.099432 22 O 3.935049 3.484795 3.479853 4.566554 1.438574 23 O 4.566632 2.927192 2.589620 3.935089 1.438573 16 17 18 19 20 16 C 0.000000 17 C 1.557484 0.000000 18 H 2.944217 2.944235 0.000000 19 H 1.106804 2.249322 3.879916 0.000000 20 H 2.249321 1.106803 3.879919 2.461939 0.000000 21 H 3.157665 3.157661 1.859759 3.666568 3.666530 22 O 2.385627 1.443804 2.082099 3.127654 2.020158 23 O 1.443801 2.385625 2.082101 2.020153 3.127618 21 22 23 21 H 0.000000 22 O 2.054588 0.000000 23 O 2.054585 2.315686 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949290 1.1847459 1.0820081 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1701936446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= 0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 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) = -0.113671540749 A.U. after 5 cycles NFock= 4 Conv=0.47D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002510 0.000001467 0.000000211 2 6 0.000009531 0.000008441 0.000008262 3 6 0.000010921 -0.000010072 0.000008823 4 6 0.000002511 -0.000001493 0.000000094 5 1 0.000000172 -0.000001314 0.000000023 6 1 -0.000009717 -0.000008118 -0.000004404 7 1 -0.000011413 0.000009523 -0.000005302 8 1 0.000000150 0.000001442 -0.000000010 9 6 0.000004150 0.000000516 -0.000000614 10 1 0.000000782 -0.000000254 0.000000213 11 1 -0.000000065 -0.000000152 0.000000361 12 6 0.000003962 -0.000000149 -0.000000694 13 1 0.000000715 0.000000292 0.000000187 14 1 -0.000000064 0.000000156 0.000000316 15 6 -0.000017021 -0.000000183 0.000017825 16 6 -0.000000217 0.000000152 -0.000003250 17 6 -0.000000267 -0.000000082 -0.000003367 18 1 -0.000004769 -0.000000041 0.000001030 19 1 -0.000000151 0.000000190 -0.000000500 20 1 -0.000000190 -0.000000170 -0.000000509 21 1 -0.000000396 -0.000000004 0.000004674 22 8 0.000004532 0.000002782 -0.000012148 23 8 0.000004331 -0.000002931 -0.000011222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017825 RMS 0.000005410 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000449034 Magnitude of analytic gradient = 0.0000449373 Magnitude of difference = 0.0000001706 Angle between gradients (degrees)= 0.2132 Pt 70 Step number 12 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000369 at pt 72 Maximum DWI gradient std dev = 0.904919203 at pt 295 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815724 -1.302281 -0.019816 2 6 0 -2.034322 -0.670664 -0.667616 3 6 0 -2.034161 0.671373 -0.667381 4 6 0 -0.815406 1.302469 -0.019371 5 1 0 -0.841225 -2.409064 -0.031472 6 1 0 -2.808891 -1.307829 -1.063317 7 1 0 -2.808577 1.308862 -1.062859 8 1 0 -0.840635 2.409263 -0.030643 9 6 0 -0.738039 -0.772242 1.435418 10 1 0 0.173496 -1.167146 1.918870 11 1 0 -1.593528 -1.159424 2.015207 12 6 0 -0.737840 0.771909 1.435681 13 1 0 0.173800 1.166413 1.919259 14 1 0 -1.593223 1.159113 2.015612 15 6 0 2.267192 -0.000307 0.391521 16 6 0 0.407377 0.778825 -0.822358 17 6 0 0.407202 -0.778659 -0.822600 18 1 0 2.077033 -0.000428 1.474032 19 1 0 0.460558 1.231204 -1.831091 20 1 0 0.460320 -1.230736 -1.831471 21 1 0 3.326242 -0.000396 0.096285 22 8 0 1.655675 -1.157996 -0.204548 23 8 0 1.655960 1.157689 -0.204244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517750 0.000000 3 C 2.408161 1.342037 0.000000 4 C 2.604750 2.408159 1.517750 0.000000 5 H 1.107139 2.202316 3.364012 3.711643 0.000000 6 H 2.249809 1.078201 2.161993 3.446370 2.479745 7 H 3.446370 2.161993 1.078200 2.249809 4.330960 8 H 3.711643 3.364011 2.202317 1.107139 4.818327 9 C 1.550704 2.472533 2.861071 2.535118 2.200364 10 H 2.180670 3.436693 3.865566 3.291459 2.525045 11 H 2.183279 2.762376 3.277538 3.287232 2.513257 12 C 2.535114 2.861074 2.472535 1.550705 3.504543 13 H 3.291447 3.865563 3.436694 2.180671 4.197579 14 H 3.287237 3.277554 2.762384 2.183278 4.181859 15 C 3.371751 4.480421 4.480409 3.371715 3.955160 16 C 2.543826 2.843740 2.448810 1.553766 3.513850 17 C 1.553766 2.448820 2.843755 2.543824 2.200607 18 H 3.506344 4.683920 4.683896 3.506279 4.072383 19 H 3.365732 3.345923 2.809138 2.217091 4.264366 20 H 2.217092 2.809177 3.345977 3.365756 2.514452 21 H 4.343301 5.456047 5.456041 4.343280 4.815162 22 O 2.482490 3.750733 4.144357 3.492051 2.798148 23 O 3.492089 4.144365 3.750732 2.482496 4.357466 6 7 8 9 10 6 H 0.000000 7 H 2.616692 0.000000 8 H 4.330961 2.479747 0.000000 9 C 3.289219 3.854804 3.504545 0.000000 10 H 4.219936 4.890202 4.197590 1.104794 0.000000 11 H 3.313071 4.128349 4.181850 1.103597 1.769665 12 C 3.854810 3.289220 2.200363 1.544152 2.196347 13 H 4.890203 4.219940 2.525049 2.196347 2.333559 14 H 4.128371 3.313078 2.513249 2.190456 2.922693 15 C 5.439925 5.439905 3.955102 3.273685 2.842159 16 C 3.841428 3.268201 2.200607 2.969064 3.369842 17 C 3.268214 3.841445 3.513849 2.531850 2.778704 18 H 5.658595 5.658554 4.072277 2.919215 2.276525 19 H 4.210162 3.359085 2.514466 4.015036 4.460571 20 H 3.359129 4.210227 4.264394 3.509821 3.761830 21 H 6.379178 6.379167 4.815125 4.348264 3.823993 22 O 4.548877 5.172198 4.357423 2.927142 2.589564 23 O 5.172203 4.548863 2.798135 3.484875 3.479966 11 12 13 14 15 11 H 0.000000 12 C 2.190457 0.000000 13 H 2.922700 1.104793 0.000000 14 H 2.318536 1.103597 1.769664 0.000000 15 C 4.345695 3.273653 2.842096 4.345656 0.000000 16 C 3.976456 2.531859 2.778713 3.493006 2.353606 17 C 3.493000 2.969043 3.369803 3.976444 2.353611 18 H 3.887051 2.919158 2.276410 3.886981 1.099086 19 H 4.972764 3.509830 3.761855 4.361231 3.117779 20 H 4.361228 4.015029 4.460537 4.972772 3.117761 21 H 5.406454 4.348240 3.823946 5.406423 1.099432 22 O 3.935052 3.484795 3.479855 4.566557 1.438574 23 O 4.566634 2.927192 2.589621 3.935092 1.438574 16 17 18 19 20 16 C 0.000000 17 C 1.557484 0.000000 18 H 2.944214 2.944231 0.000000 19 H 1.106805 2.249322 3.879915 0.000000 20 H 2.249322 1.106804 3.879918 2.461940 0.000000 21 H 3.157668 3.157663 1.859760 3.666573 3.666536 22 O 2.385626 1.443804 2.082099 3.127654 2.020159 23 O 1.443802 2.385625 2.082101 2.020154 3.127619 21 22 23 21 H 0.000000 22 O 2.054588 0.000000 23 O 2.054586 2.315685 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949278 1.1847457 1.0820079 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1699254696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 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) = -0.113671541255 A.U. after 5 cycles NFock= 4 Conv=0.68D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001478 -0.000001412 -0.000000192 2 6 -0.000010155 -0.000009547 -0.000001800 3 6 -0.000009896 0.000009056 -0.000001757 4 6 0.000001361 0.000001449 -0.000000387 5 1 0.000000179 0.000001419 0.000000016 6 1 0.000010626 0.000008995 0.000005917 7 1 0.000010242 -0.000008710 0.000005698 8 1 0.000000155 -0.000001368 -0.000000019 9 6 0.000004314 -0.000000327 0.000000606 10 1 -0.000000207 0.000000168 -0.000000280 11 1 0.000000889 0.000000268 -0.000000297 12 6 0.000004132 0.000000579 0.000000408 13 1 -0.000000136 -0.000000080 -0.000000240 14 1 0.000000766 -0.000000204 -0.000000251 15 6 -0.000016873 -0.000000188 0.000017664 16 6 -0.000000090 0.000000515 -0.000003690 17 6 -0.000000139 -0.000000445 -0.000003810 18 1 -0.000004740 -0.000000042 0.000000900 19 1 -0.000000175 -0.000000028 -0.000000032 20 1 -0.000000212 0.000000046 -0.000000047 21 1 -0.000000620 -0.000000005 0.000004710 22 8 0.000004647 0.000002844 -0.000012000 23 8 0.000004454 -0.000002984 -0.000011117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017664 RMS 0.000005207 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000432737 Magnitude of analytic gradient = 0.0000432515 Magnitude of difference = 0.0000002063 Angle between gradients (degrees)= 0.2716 Pt 70 Step number 13 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000370 at pt 72 Maximum DWI gradient std dev = 0.905231898 at pt 295 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815725 -1.302281 -0.019817 2 6 0 -2.034325 -0.670667 -0.667620 3 6 0 -2.034164 0.671376 -0.667385 4 6 0 -0.815406 1.302469 -0.019370 5 1 0 -0.841226 -2.409059 -0.031473 6 1 0 -2.808850 -1.307796 -1.063302 7 1 0 -2.808538 1.308832 -1.062844 8 1 0 -0.840635 2.409258 -0.030643 9 6 0 -0.738041 -0.772243 1.435418 10 1 0 0.173492 -1.167146 1.918869 11 1 0 -1.593529 -1.159423 2.015205 12 6 0 -0.737841 0.771909 1.435681 13 1 0 0.173798 1.166412 1.919259 14 1 0 -1.593223 1.159112 2.015611 15 6 0 2.267196 -0.000306 0.391517 16 6 0 0.407377 0.778825 -0.822357 17 6 0 0.407202 -0.778659 -0.822599 18 1 0 2.077049 -0.000427 1.474029 19 1 0 0.460559 1.231203 -1.831089 20 1 0 0.460321 -1.230736 -1.831469 21 1 0 3.326243 -0.000396 0.096271 22 8 0 1.655674 -1.157997 -0.204545 23 8 0 1.655959 1.157690 -0.204241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517752 0.000000 3 C 2.408166 1.342043 0.000000 4 C 2.604750 2.408164 1.517752 0.000000 5 H 1.107133 2.202312 3.364011 3.711638 0.000000 6 H 2.249765 1.078142 2.161947 3.446317 2.479718 7 H 3.446320 2.161949 1.078144 2.249767 4.330908 8 H 3.711638 3.364011 2.202313 1.107133 4.818317 9 C 1.550704 2.472537 2.861075 2.535118 2.200360 10 H 2.180668 3.436695 3.865568 3.291457 2.525042 11 H 2.183278 2.762378 3.277541 3.287231 2.513253 12 C 2.535115 2.861078 2.472538 1.550705 3.504539 13 H 3.291445 3.865566 3.436696 2.180669 4.197573 14 H 3.287237 3.277558 2.762387 2.183277 4.181853 15 C 3.371756 4.480428 4.480416 3.371719 3.955161 16 C 2.543826 2.843743 2.448812 1.553766 3.513846 17 C 1.553766 2.448823 2.843758 2.543824 2.200604 18 H 3.506357 4.683937 4.683913 3.506291 4.072391 19 H 3.365732 3.345925 2.809137 2.217090 4.264361 20 H 2.217091 2.809178 3.345979 3.365755 2.514450 21 H 4.343302 5.456049 5.456043 4.343281 4.815160 22 O 2.482489 3.750735 4.144361 3.492051 2.798146 23 O 3.492089 4.144369 3.750734 2.482496 4.357462 6 7 8 9 10 6 H 0.000000 7 H 2.616628 0.000000 8 H 4.330906 2.479722 0.000000 9 C 3.289175 3.854756 3.504541 0.000000 10 H 4.219893 4.890152 4.197584 1.104792 0.000000 11 H 3.313039 4.128307 4.181845 1.103595 1.769662 12 C 3.854760 3.289180 2.200360 1.544152 2.196345 13 H 4.890150 4.219899 2.525046 2.196345 2.333558 14 H 4.128328 3.313049 2.513246 2.190455 2.922690 15 C 5.439878 5.439861 3.955102 3.273693 2.842168 16 C 3.841375 3.268157 2.200604 2.969064 3.369840 17 C 3.268167 3.841396 3.513845 2.531849 2.778702 18 H 5.658558 5.658520 4.072284 2.919232 2.276542 19 H 4.210113 3.359050 2.514463 4.015035 4.460568 20 H 3.359092 4.210182 4.264389 3.509820 3.761828 21 H 6.379128 6.379119 4.815123 4.348271 3.824004 22 O 4.548833 5.172147 4.357419 2.927141 2.589562 23 O 5.172149 4.548821 2.798132 3.484875 3.479966 11 12 13 14 15 11 H 0.000000 12 C 2.190456 0.000000 13 H 2.922697 1.104792 0.000000 14 H 2.318535 1.103595 1.769661 0.000000 15 C 4.345701 3.273659 2.842102 4.345661 0.000000 16 C 3.976454 2.531859 2.778712 3.493004 2.353606 17 C 3.492998 2.969043 3.369801 3.976442 2.353612 18 H 3.887066 2.919174 2.276424 3.886996 1.099086 19 H 4.972761 3.509829 3.761853 4.361228 3.117777 20 H 4.361225 4.015028 4.460534 4.972769 3.117758 21 H 5.406460 4.348247 3.823956 5.406429 1.099432 22 O 3.935049 3.484794 3.479852 4.566554 1.438574 23 O 4.566632 2.927191 2.589619 3.935089 1.438573 16 17 18 19 20 16 C 0.000000 17 C 1.557484 0.000000 18 H 2.944219 2.944237 0.000000 19 H 1.106804 2.249322 3.879917 0.000000 20 H 2.249321 1.106803 3.879920 2.461939 0.000000 21 H 3.157664 3.157659 1.859759 3.666565 3.666527 22 O 2.385627 1.443804 2.082098 3.127654 2.020158 23 O 1.443801 2.385625 2.082100 2.020153 3.127618 21 22 23 21 H 0.000000 22 O 2.054587 0.000000 23 O 2.054585 2.315686 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949291 1.1847457 1.0820078 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1701803072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= 0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 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) = -0.113671540433 A.U. after 5 cycles NFock= 4 Conv=0.90D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002628 0.000001535 0.000000271 2 6 0.000010618 0.000009547 0.000008829 3 6 0.000009880 -0.000009005 0.000008289 4 6 0.000002422 -0.000001413 0.000000028 5 1 0.000000174 -0.000001399 0.000000025 6 1 -0.000011022 -0.000009211 -0.000005057 7 1 -0.000010180 0.000008477 -0.000004653 8 1 0.000000150 0.000001343 -0.000000011 9 6 0.000004157 0.000000465 -0.000000538 10 1 0.000000700 -0.000000220 0.000000168 11 1 0.000000016 -0.000000119 0.000000309 12 6 0.000003962 -0.000000131 -0.000000643 13 1 0.000000676 0.000000279 0.000000169 14 1 -0.000000020 0.000000136 0.000000286 15 6 -0.000017057 -0.000000186 0.000017870 16 6 -0.000000213 0.000000155 -0.000003258 17 6 -0.000000286 -0.000000078 -0.000003362 18 1 -0.000004786 -0.000000038 0.000001096 19 1 -0.000000150 0.000000189 -0.000000494 20 1 -0.000000187 -0.000000174 -0.000000514 21 1 -0.000000333 -0.000000004 0.000004670 22 8 0.000004528 0.000002755 -0.000012207 23 8 0.000004323 -0.000002902 -0.000011271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017870 RMS 0.000005417 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000449349 Magnitude of analytic gradient = 0.0000449982 Magnitude of difference = 0.0000002725 Angle between gradients (degrees)= 0.3378 Pt 70 Step number 14 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000369 at pt 72 Maximum DWI gradient std dev = 0.904740126 at pt 295 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815724 -1.302281 -0.019816 2 6 0 -2.034325 -0.670667 -0.667618 3 6 0 -2.034164 0.671376 -0.667383 4 6 0 -0.815406 1.302469 -0.019371 5 1 0 -0.841225 -2.409059 -0.031472 6 1 0 -2.808854 -1.307797 -1.063298 7 1 0 -2.808539 1.308831 -1.062840 8 1 0 -0.840635 2.409258 -0.030643 9 6 0 -0.738039 -0.772242 1.435418 10 1 0 0.173494 -1.167145 1.918869 11 1 0 -1.593527 -1.159423 2.015206 12 6 0 -0.737840 0.771910 1.435681 13 1 0 0.173798 1.166413 1.919258 14 1 0 -1.593222 1.159112 2.015610 15 6 0 2.267194 -0.000307 0.391518 16 6 0 0.407377 0.778825 -0.822358 17 6 0 0.407202 -0.778659 -0.822599 18 1 0 2.077041 -0.000428 1.474030 19 1 0 0.460558 1.231203 -1.831090 20 1 0 0.460320 -1.230736 -1.831469 21 1 0 3.326242 -0.000397 0.096277 22 8 0 1.655674 -1.157997 -0.204547 23 8 0 1.655959 1.157689 -0.204243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517752 0.000000 3 C 2.408166 1.342043 0.000000 4 C 2.604750 2.408164 1.517752 0.000000 5 H 1.107133 2.202312 3.364011 3.711638 0.000000 6 H 2.249766 1.078143 2.161948 3.446318 2.479719 7 H 3.446319 2.161947 1.078142 2.249766 4.330906 8 H 3.711638 3.364010 2.202313 1.107133 4.818317 9 C 1.550705 2.472536 2.861075 2.535118 2.200360 10 H 2.180668 3.436694 3.865568 3.291457 2.525042 11 H 2.183278 2.762377 3.277541 3.287231 2.513253 12 C 2.535115 2.861078 2.472538 1.550705 3.504539 13 H 3.291446 3.865565 3.436695 2.180669 4.197573 14 H 3.287236 3.277556 2.762385 2.183277 4.181853 15 C 3.371753 4.480426 4.480415 3.371718 3.955159 16 C 2.543826 2.843744 2.448813 1.553766 3.513846 17 C 1.553766 2.448823 2.843759 2.543824 2.200604 18 H 3.506350 4.683931 4.683907 3.506285 4.072385 19 H 3.365732 3.345926 2.809139 2.217090 4.264361 20 H 2.217091 2.809178 3.345979 3.365755 2.514450 21 H 4.343302 5.456050 5.456044 4.343281 4.815160 22 O 2.482490 3.750736 4.144361 3.492051 2.798146 23 O 3.492089 4.144370 3.750735 2.482496 4.357462 6 7 8 9 10 6 H 0.000000 7 H 2.616628 0.000000 8 H 4.330907 2.479721 0.000000 9 C 3.289175 3.854754 3.504540 0.000000 10 H 4.219893 4.890149 4.197584 1.104792 0.000000 11 H 3.313038 4.128304 4.181845 1.103595 1.769662 12 C 3.854760 3.289177 2.200359 1.544152 2.196345 13 H 4.890150 4.219896 2.525045 2.196345 2.333558 14 H 4.128326 3.313045 2.513246 2.190454 2.922690 15 C 5.439879 5.439859 3.955101 3.273689 2.842163 16 C 3.841378 3.268157 2.200604 2.969064 3.369840 17 C 3.268170 3.841395 3.513845 2.531850 2.778703 18 H 5.658553 5.658512 4.072279 2.919223 2.276533 19 H 4.210117 3.359052 2.514463 4.015035 4.460568 20 H 3.359096 4.210182 4.264389 3.509820 3.761828 21 H 6.379131 6.379120 4.815123 4.348267 3.823999 22 O 4.548836 5.172147 4.357419 2.927141 2.589563 23 O 5.172152 4.548821 2.798132 3.484875 3.479966 11 12 13 14 15 11 H 0.000000 12 C 2.190456 0.000000 13 H 2.922697 1.104791 0.000000 14 H 2.318535 1.103595 1.769660 0.000000 15 C 4.345697 3.273656 2.842100 4.345658 0.000000 16 C 3.976454 2.531859 2.778712 3.493004 2.353606 17 C 3.492998 2.969043 3.369802 3.976442 2.353611 18 H 3.887057 2.919166 2.276418 3.886988 1.099086 19 H 4.972761 3.509829 3.761853 4.361228 3.117777 20 H 4.361225 4.015028 4.460535 4.972769 3.117759 21 H 5.406456 4.348244 3.823952 5.406425 1.099432 22 O 3.935050 3.484795 3.479854 4.566554 1.438574 23 O 4.566631 2.927191 2.589620 3.935089 1.438574 16 17 18 19 20 16 C 0.000000 17 C 1.557484 0.000000 18 H 2.944217 2.944234 0.000000 19 H 1.106804 2.249322 3.879916 0.000000 20 H 2.249321 1.106803 3.879919 2.461939 0.000000 21 H 3.157666 3.157661 1.859760 3.666569 3.666532 22 O 2.385627 1.443804 2.082099 3.127654 2.020158 23 O 1.443802 2.385625 2.082101 2.020153 3.127618 21 22 23 21 H 0.000000 22 O 2.054588 0.000000 23 O 2.054585 2.315686 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949292 1.1847459 1.0820080 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1701943004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 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) = -0.113671540866 A.U. after 5 cycles NFock= 4 Conv=0.32D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002559 0.000001503 0.000000266 2 6 0.000010023 0.000008961 0.000008574 3 6 0.000010411 -0.000009596 0.000008666 4 6 0.000002459 -0.000001469 0.000000069 5 1 0.000000171 -0.000001356 0.000000024 6 1 -0.000010279 -0.000008623 -0.000004787 7 1 -0.000010814 0.000009046 -0.000005074 8 1 0.000000149 0.000001416 -0.000000009 9 6 0.000004155 0.000000459 -0.000000558 10 1 0.000000726 -0.000000229 0.000000184 11 1 -0.000000008 -0.000000126 0.000000320 12 6 0.000003971 -0.000000216 -0.000000770 13 1 0.000000807 0.000000325 0.000000231 14 1 -0.000000146 0.000000195 0.000000374 15 6 -0.000017002 -0.000000190 0.000017792 16 6 -0.000000208 0.000000152 -0.000003267 17 6 -0.000000257 -0.000000084 -0.000003385 18 1 -0.000004755 -0.000000044 0.000000924 19 1 -0.000000157 0.000000186 -0.000000500 20 1 -0.000000196 -0.000000166 -0.000000515 21 1 -0.000000510 -0.000000004 0.000004692 22 8 0.000004549 0.000002841 -0.000012071 23 8 0.000004351 -0.000002980 -0.000011179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017792 RMS 0.000005405 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000449295 Magnitude of analytic gradient = 0.0000448979 Magnitude of difference = 0.0000001117 Angle between gradients (degrees)= 0.1367 Pt 70 Step number 15 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000369 at pt 72 Maximum DWI gradient std dev = 0.904987648 at pt 295 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815725 -1.302281 -0.019817 2 6 0 -2.034325 -0.670667 -0.667619 3 6 0 -2.034164 0.671376 -0.667384 4 6 0 -0.815406 1.302469 -0.019370 5 1 0 -0.841226 -2.409059 -0.031473 6 1 0 -2.808851 -1.307795 -1.063298 7 1 0 -2.808541 1.308833 -1.062842 8 1 0 -0.840635 2.409258 -0.030643 9 6 0 -0.738040 -0.772243 1.435418 10 1 0 0.173493 -1.167145 1.918869 11 1 0 -1.593528 -1.159423 2.015206 12 6 0 -0.737841 0.771909 1.435681 13 1 0 0.173798 1.166412 1.919258 14 1 0 -1.593223 1.159112 2.015611 15 6 0 2.267197 -0.000307 0.391515 16 6 0 0.407377 0.778825 -0.822357 17 6 0 0.407202 -0.778659 -0.822599 18 1 0 2.077050 -0.000428 1.474028 19 1 0 0.460558 1.231203 -1.831089 20 1 0 0.460321 -1.230736 -1.831469 21 1 0 3.326243 -0.000396 0.096268 22 8 0 1.655674 -1.157997 -0.204545 23 8 0 1.655959 1.157690 -0.204241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517752 0.000000 3 C 2.408165 1.342043 0.000000 4 C 2.604750 2.408164 1.517752 0.000000 5 H 1.107133 2.202312 3.364010 3.711638 0.000000 6 H 2.249764 1.078140 2.161945 3.446315 2.479717 7 H 3.446322 2.161951 1.078146 2.249769 4.330909 8 H 3.711638 3.364011 2.202313 1.107133 4.818317 9 C 1.550705 2.472537 2.861075 2.535118 2.200360 10 H 2.180668 3.436694 3.865568 3.291457 2.525042 11 H 2.183278 2.762378 3.277540 3.287231 2.513253 12 C 2.535115 2.861078 2.472538 1.550705 3.504539 13 H 3.291445 3.865566 3.436695 2.180669 4.197573 14 H 3.287237 3.277557 2.762386 2.183277 4.181853 15 C 3.371756 4.480428 4.480416 3.371720 3.955161 16 C 2.543826 2.843744 2.448813 1.553766 3.513846 17 C 1.553766 2.448823 2.843758 2.543824 2.200604 18 H 3.506357 4.683938 4.683914 3.506292 4.072392 19 H 3.365732 3.345926 2.809138 2.217090 4.264361 20 H 2.217091 2.809178 3.345979 3.365755 2.514450 21 H 4.343303 5.456050 5.456043 4.343281 4.815160 22 O 2.482489 3.750736 4.144361 3.492051 2.798145 23 O 3.492089 4.144370 3.750734 2.482495 4.357462 6 7 8 9 10 6 H 0.000000 7 H 2.616628 0.000000 8 H 4.330904 2.479723 0.000000 9 C 3.289173 3.854757 3.504541 0.000000 10 H 4.219891 4.890153 4.197584 1.104792 0.000000 11 H 3.313036 4.128307 4.181845 1.103595 1.769662 12 C 3.854757 3.289180 2.200360 1.544152 2.196345 13 H 4.890147 4.219900 2.525046 2.196345 2.333558 14 H 4.128325 3.313048 2.513246 2.190455 2.922690 15 C 5.439878 5.439864 3.955103 3.273693 2.842168 16 C 3.841374 3.268160 2.200604 2.969064 3.369840 17 C 3.268167 3.841399 3.513845 2.531849 2.778702 18 H 5.658557 5.658523 4.072285 2.919233 2.276542 19 H 4.210113 3.359054 2.514463 4.015035 4.460568 20 H 3.359093 4.210185 4.264389 3.509820 3.761828 21 H 6.379127 6.379122 4.815124 4.348272 3.824004 22 O 4.548832 5.172150 4.357420 2.927140 2.589562 23 O 5.172148 4.548824 2.798131 3.484875 3.479965 11 12 13 14 15 11 H 0.000000 12 C 2.190456 0.000000 13 H 2.922697 1.104791 0.000000 14 H 2.318535 1.103595 1.769661 0.000000 15 C 4.345701 3.273660 2.842103 4.345662 0.000000 16 C 3.976454 2.531859 2.778712 3.493004 2.353606 17 C 3.492998 2.969043 3.369801 3.976442 2.353612 18 H 3.887067 2.919175 2.276426 3.886997 1.099086 19 H 4.972761 3.509829 3.761853 4.361228 3.117776 20 H 4.361225 4.015028 4.460534 4.972769 3.117758 21 H 5.406460 4.348248 3.823957 5.406429 1.099432 22 O 3.935049 3.484794 3.479852 4.566554 1.438574 23 O 4.566631 2.927191 2.589619 3.935089 1.438573 16 17 18 19 20 16 C 0.000000 17 C 1.557484 0.000000 18 H 2.944220 2.944237 0.000000 19 H 1.106804 2.249321 3.879918 0.000000 20 H 2.249321 1.106803 3.879920 2.461939 0.000000 21 H 3.157664 3.157659 1.859759 3.666564 3.666526 22 O 2.385627 1.443804 2.082098 3.127654 2.020158 23 O 1.443801 2.385625 2.082100 2.020153 3.127618 21 22 23 21 H 0.000000 22 O 2.054588 0.000000 23 O 2.054585 2.315687 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949294 1.1847456 1.0820076 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1701759828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 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) = -0.113671540396 A.U. after 5 cycles NFock= 4 Conv=0.26D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002681 0.000001574 0.000000311 2 6 0.000011134 0.000010104 0.000009160 3 6 0.000009182 -0.000008343 0.000008034 4 6 0.000002350 -0.000001367 0.000000010 5 1 0.000000173 -0.000001450 0.000000025 6 1 -0.000011628 -0.000009753 -0.000005459 7 1 -0.000009365 0.000007820 -0.000004322 8 1 0.000000149 0.000001285 -0.000000010 9 6 0.000004169 0.000000486 -0.000000571 10 1 0.000000733 -0.000000233 0.000000186 11 1 -0.000000019 -0.000000133 0.000000330 12 6 0.000003974 -0.000000130 -0.000000649 13 1 0.000000694 0.000000280 0.000000175 14 1 -0.000000027 0.000000142 0.000000295 15 6 -0.000017057 -0.000000186 0.000017861 16 6 -0.000000210 0.000000160 -0.000003273 17 6 -0.000000284 -0.000000078 -0.000003377 18 1 -0.000004783 -0.000000040 0.000001044 19 1 -0.000000153 0.000000186 -0.000000490 20 1 -0.000000190 -0.000000173 -0.000000518 21 1 -0.000000389 -0.000000004 0.000004681 22 8 0.000004534 0.000002780 -0.000012177 23 8 0.000004333 -0.000002927 -0.000011266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017861 RMS 0.000005414 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000449491 Magnitude of analytic gradient = 0.0000449711 Magnitude of difference = 0.0000001252 Angle between gradients (degrees)= 0.1571 Pt 70 Step number 16 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000369 at pt 72 Maximum DWI gradient std dev = 0.904718828 at pt 295 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815725 -1.302281 -0.019817 2 6 0 -2.034325 -0.670667 -0.667618 3 6 0 -2.034164 0.671376 -0.667384 4 6 0 -0.815406 1.302469 -0.019371 5 1 0 -0.841226 -2.409059 -0.031472 6 1 0 -2.808853 -1.307797 -1.063298 7 1 0 -2.808540 1.308831 -1.062841 8 1 0 -0.840635 2.409258 -0.030643 9 6 0 -0.738040 -0.772242 1.435418 10 1 0 0.173493 -1.167145 1.918869 11 1 0 -1.593528 -1.159423 2.015206 12 6 0 -0.737840 0.771909 1.435681 13 1 0 0.173798 1.166412 1.919258 14 1 0 -1.593223 1.159112 2.015611 15 6 0 2.267196 -0.000307 0.391516 16 6 0 0.407377 0.778825 -0.822357 17 6 0 0.407202 -0.778659 -0.822599 18 1 0 2.077048 -0.000428 1.474029 19 1 0 0.460558 1.231203 -1.831089 20 1 0 0.460321 -1.230736 -1.831469 21 1 0 3.326243 -0.000396 0.096271 22 8 0 1.655674 -1.157997 -0.204546 23 8 0 1.655959 1.157690 -0.204242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517752 0.000000 3 C 2.408166 1.342043 0.000000 4 C 2.604750 2.408164 1.517752 0.000000 5 H 1.107133 2.202312 3.364011 3.711638 0.000000 6 H 2.249765 1.078142 2.161947 3.446317 2.479718 7 H 3.446320 2.161949 1.078143 2.249767 4.330907 8 H 3.711638 3.364011 2.202313 1.107133 4.818317 9 C 1.550705 2.472536 2.861075 2.535118 2.200360 10 H 2.180668 3.436694 3.865568 3.291457 2.525042 11 H 2.183278 2.762377 3.277541 3.287231 2.513253 12 C 2.535115 2.861078 2.472538 1.550705 3.504539 13 H 3.291445 3.865566 3.436695 2.180669 4.197573 14 H 3.287236 3.277557 2.762386 2.183277 4.181853 15 C 3.371755 4.480428 4.480416 3.371719 3.955160 16 C 2.543826 2.843744 2.448813 1.553766 3.513846 17 C 1.553766 2.448823 2.843759 2.543824 2.200604 18 H 3.506355 4.683936 4.683912 3.506290 4.072390 19 H 3.365732 3.345926 2.809138 2.217090 4.264361 20 H 2.217091 2.809178 3.345979 3.365755 2.514450 21 H 4.343302 5.456050 5.456044 4.343281 4.815160 22 O 2.482489 3.750736 4.144361 3.492051 2.798146 23 O 3.492089 4.144370 3.750734 2.482496 4.357462 6 7 8 9 10 6 H 0.000000 7 H 2.616628 0.000000 8 H 4.330906 2.479721 0.000000 9 C 3.289175 3.854755 3.504541 0.000000 10 H 4.219892 4.890151 4.197584 1.104792 0.000000 11 H 3.313037 4.128305 4.181845 1.103595 1.769662 12 C 3.854759 3.289178 2.200360 1.544152 2.196345 13 H 4.890149 4.219898 2.525045 2.196345 2.333558 14 H 4.128326 3.313046 2.513246 2.190455 2.922690 15 C 5.439879 5.439861 3.955102 3.273692 2.842167 16 C 3.841376 3.268158 2.200604 2.969064 3.369840 17 C 3.268169 3.841396 3.513845 2.531849 2.778702 18 H 5.658557 5.658518 4.072283 2.919230 2.276540 19 H 4.210116 3.359052 2.514463 4.015035 4.460568 20 H 3.359095 4.210183 4.264389 3.509820 3.761828 21 H 6.379130 6.379120 4.815123 4.348271 3.824003 22 O 4.548834 5.172148 4.357419 2.927141 2.589562 23 O 5.172151 4.548822 2.798132 3.484875 3.479966 11 12 13 14 15 11 H 0.000000 12 C 2.190456 0.000000 13 H 2.922697 1.104791 0.000000 14 H 2.318535 1.103595 1.769661 0.000000 15 C 4.345700 3.273659 2.842102 4.345661 0.000000 16 C 3.976454 2.531859 2.778712 3.493004 2.353606 17 C 3.492998 2.969043 3.369801 3.976442 2.353612 18 H 3.887064 2.919173 2.276423 3.886994 1.099086 19 H 4.972761 3.509829 3.761853 4.361228 3.117777 20 H 4.361225 4.015028 4.460535 4.972769 3.117759 21 H 5.406459 4.348247 3.823955 5.406428 1.099432 22 O 3.935049 3.484795 3.479853 4.566554 1.438574 23 O 4.566631 2.927191 2.589619 3.935089 1.438573 16 17 18 19 20 16 C 0.000000 17 C 1.557484 0.000000 18 H 2.944219 2.944236 0.000000 19 H 1.106804 2.249322 3.879917 0.000000 20 H 2.249321 1.106803 3.879920 2.461939 0.000000 21 H 3.157665 3.157660 1.859760 3.666566 3.666528 22 O 2.385627 1.443804 2.082099 3.127654 2.020158 23 O 1.443801 2.385625 2.082101 2.020153 3.127618 21 22 23 21 H 0.000000 22 O 2.054588 0.000000 23 O 2.054585 2.315686 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949293 1.1847457 1.0820077 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1701802511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 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) = -0.113671540545 A.U. after 4 cycles NFock= 3 Conv=0.40D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002606 0.000001533 0.000000279 2 6 0.000010439 0.000009388 0.000008802 3 6 0.000009989 -0.000009162 0.000008446 4 6 0.000002428 -0.000001429 0.000000052 5 1 0.000000172 -0.000001396 0.000000024 6 1 -0.000010785 -0.000009047 -0.000005040 7 1 -0.000010316 0.000008623 -0.000004809 8 1 0.000000149 0.000001365 -0.000000010 9 6 0.000004164 0.000000489 -0.000000582 10 1 0.000000749 -0.000000239 0.000000195 11 1 -0.000000032 -0.000000138 0.000000338 12 6 0.000003973 -0.000000159 -0.000000694 13 1 0.000000734 0.000000296 0.000000194 14 1 -0.000000070 0.000000161 0.000000323 15 6 -0.000017037 -0.000000188 0.000017831 16 6 -0.000000204 0.000000154 -0.000003275 17 6 -0.000000267 -0.000000082 -0.000003387 18 1 -0.000004769 -0.000000041 0.000000958 19 1 -0.000000157 0.000000186 -0.000000498 20 1 -0.000000194 -0.000000169 -0.000000517 21 1 -0.000000477 -0.000000004 0.000004695 22 8 0.000004552 0.000002826 -0.000012116 23 8 0.000004351 -0.000002969 -0.000011211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017831 RMS 0.000005411 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000449604 Magnitude of analytic gradient = 0.0000449447 Magnitude of difference = 0.0000000463 Angle between gradients (degrees)= 0.0555 Pt 70 Step number 17 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000369 at pt 72 Maximum DWI gradient std dev = 0.904806739 at pt 295 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815724 -1.302281 -0.019817 2 6 0 -2.034323 -0.670665 -0.667616 3 6 0 -2.034161 0.671373 -0.667381 4 6 0 -0.815406 1.302469 -0.019370 5 1 0 -0.841225 -2.409063 -0.031472 6 1 0 -2.808881 -1.307820 -1.063311 7 1 0 -2.808584 1.308868 -1.062861 8 1 0 -0.840635 2.409263 -0.030643 9 6 0 -0.738038 -0.772242 1.435418 10 1 0 0.173495 -1.167146 1.918869 11 1 0 -1.593527 -1.159423 2.015207 12 6 0 -0.737839 0.771909 1.435681 13 1 0 0.173801 1.166413 1.919259 14 1 0 -1.593223 1.159113 2.015612 15 6 0 2.267190 -0.000307 0.391523 16 6 0 0.407377 0.778825 -0.822359 17 6 0 0.407202 -0.778659 -0.822600 18 1 0 2.077028 -0.000428 1.474033 19 1 0 0.460558 1.231204 -1.831091 20 1 0 0.460320 -1.230736 -1.831471 21 1 0 3.326241 -0.000396 0.096290 22 8 0 1.655675 -1.157996 -0.204549 23 8 0 1.655960 1.157689 -0.204245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517750 0.000000 3 C 2.408160 1.342037 0.000000 4 C 2.604750 2.408160 1.517750 0.000000 5 H 1.107138 2.202315 3.364010 3.711642 0.000000 6 H 2.249797 1.078185 2.161980 3.446356 2.479738 7 H 3.446380 2.162001 1.078210 2.249816 4.330967 8 H 3.711643 3.364012 2.202317 1.107139 4.818327 9 C 1.550704 2.472534 2.861070 2.535118 2.200363 10 H 2.180669 3.436693 3.865564 3.291458 2.525044 11 H 2.183279 2.762376 3.277537 3.287231 2.513256 12 C 2.535114 2.861074 2.472534 1.550705 3.504542 13 H 3.291447 3.865564 3.436694 2.180671 4.197578 14 H 3.287238 3.277555 2.762384 2.183278 4.181858 15 C 3.371749 4.480420 4.480407 3.371714 3.955158 16 C 2.543826 2.843741 2.448810 1.553766 3.513850 17 C 1.553766 2.448821 2.843754 2.543824 2.200607 18 H 3.506340 4.683917 4.683892 3.506275 4.072379 19 H 3.365733 3.345924 2.809137 2.217091 4.264365 20 H 2.217092 2.809178 3.345977 3.365756 2.514452 21 H 4.343300 5.456048 5.456040 4.343279 4.815161 22 O 2.482490 3.750734 4.144357 3.492050 2.798148 23 O 3.492089 4.144367 3.750732 2.482496 4.357465 6 7 8 9 10 6 H 0.000000 7 H 2.616689 0.000000 8 H 4.330948 2.479751 0.000000 9 C 3.289207 3.854813 3.504545 0.000000 10 H 4.219924 4.890211 4.197590 1.104793 0.000000 11 H 3.313062 4.128356 4.181850 1.103597 1.769664 12 C 3.854796 3.289228 2.200363 1.544152 2.196347 13 H 4.890189 4.219947 2.525049 2.196347 2.333559 14 H 4.128359 3.313084 2.513250 2.190456 2.922693 15 C 5.439911 5.439913 3.955101 3.273683 2.842158 16 C 3.841414 3.268209 2.200608 2.969064 3.369842 17 C 3.268202 3.841454 3.513850 2.531850 2.778704 18 H 5.658577 5.658559 4.072274 2.919210 2.276521 19 H 4.210150 3.359091 2.514466 4.015036 4.460571 20 H 3.359120 4.210235 4.264394 3.509821 3.761830 21 H 6.379166 6.379176 4.815124 4.348261 3.823990 22 O 4.548866 5.172207 4.357424 2.927142 2.589565 23 O 5.172189 4.548871 2.798135 3.484875 3.479967 11 12 13 14 15 11 H 0.000000 12 C 2.190456 0.000000 13 H 2.922699 1.104793 0.000000 14 H 2.318536 1.103598 1.769664 0.000000 15 C 4.345692 3.273650 2.842093 4.345654 0.000000 16 C 3.976456 2.531859 2.778714 3.493006 2.353606 17 C 3.493000 2.969043 3.369803 3.976444 2.353611 18 H 3.887045 2.919152 2.276404 3.886976 1.099086 19 H 4.972763 3.509830 3.761855 4.361231 3.117780 20 H 4.361227 4.015029 4.460537 4.972772 3.117762 21 H 5.406450 4.348238 3.823943 5.406420 1.099432 22 O 3.935052 3.484795 3.479855 4.566557 1.438575 23 O 4.566633 2.927192 2.589621 3.935092 1.438574 16 17 18 19 20 16 C 0.000000 17 C 1.557484 0.000000 18 H 2.944212 2.944229 0.000000 19 H 1.106805 2.249323 3.879915 0.000000 20 H 2.249322 1.106804 3.879917 2.461940 0.000000 21 H 3.157669 3.157664 1.859760 3.666576 3.666538 22 O 2.385626 1.443804 2.082100 3.127654 2.020158 23 O 1.443802 2.385625 2.082102 2.020154 3.127618 21 22 23 21 H 0.000000 22 O 2.054588 0.000000 23 O 2.054586 2.315685 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949277 1.1847460 1.0820082 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1699532718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 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) = -0.113671541518 A.U. after 5 cycles NFock= 4 Conv=0.87D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001914 -0.000000969 -0.000000005 2 6 -0.000005278 -0.000004671 0.000000701 3 6 -0.000012857 0.000012174 -0.000003284 4 6 0.000001026 0.000001597 -0.000000563 5 1 0.000000181 0.000000898 0.000000017 6 1 0.000004962 0.000004226 0.000003020 7 1 0.000013912 -0.000011807 0.000007580 8 1 0.000000152 -0.000001601 -0.000000020 9 6 0.000004311 -0.000000055 0.000000247 10 1 0.000000111 0.000000037 -0.000000121 11 1 0.000000550 0.000000118 -0.000000069 12 6 0.000004102 0.000000674 0.000000480 13 1 -0.000000201 -0.000000104 -0.000000269 14 1 0.000000845 -0.000000243 -0.000000305 15 6 -0.000016839 -0.000000200 0.000017630 16 6 -0.000000056 0.000000512 -0.000003676 17 6 -0.000000172 -0.000000413 -0.000003756 18 1 -0.000004722 -0.000000040 0.000000824 19 1 -0.000000173 -0.000000028 -0.000000035 20 1 -0.000000211 0.000000027 -0.000000091 21 1 -0.000000686 -0.000000005 0.000004715 22 8 0.000004668 0.000002884 -0.000011957 23 8 0.000004463 -0.000003014 -0.000011066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017630 RMS 0.000005190 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000431394 Magnitude of analytic gradient = 0.0000431132 Magnitude of difference = 0.0000002989 Angle between gradients (degrees)= 0.3956 Pt 70 Step number 18 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000370 at pt 72 Maximum DWI gradient std dev = 0.905380016 at pt 295 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815724 -1.302281 -0.019816 2 6 0 -2.034324 -0.670666 -0.667618 3 6 0 -2.034164 0.671376 -0.667384 4 6 0 -0.815406 1.302469 -0.019371 5 1 0 -0.841225 -2.409060 -0.031472 6 1 0 -2.808856 -1.307800 -1.063302 7 1 0 -2.808534 1.308828 -1.062841 8 1 0 -0.840635 2.409257 -0.030643 9 6 0 -0.738039 -0.772242 1.435418 10 1 0 0.173493 -1.167145 1.918869 11 1 0 -1.593528 -1.159423 2.015206 12 6 0 -0.737840 0.771910 1.435681 13 1 0 0.173798 1.166412 1.919258 14 1 0 -1.593222 1.159112 2.015610 15 6 0 2.267192 -0.000307 0.391521 16 6 0 0.407377 0.778825 -0.822358 17 6 0 0.407202 -0.778659 -0.822599 18 1 0 2.077035 -0.000428 1.474032 19 1 0 0.460558 1.231203 -1.831090 20 1 0 0.460320 -1.230736 -1.831469 21 1 0 3.326241 -0.000397 0.096284 22 8 0 1.655674 -1.157996 -0.204547 23 8 0 1.655959 1.157689 -0.204243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517752 0.000000 3 C 2.408166 1.342043 0.000000 4 C 2.604750 2.408163 1.517752 0.000000 5 H 1.107134 2.202312 3.364011 3.711638 0.000000 6 H 2.249770 1.078148 2.161952 3.446323 2.479721 7 H 3.446315 2.161944 1.078138 2.249763 4.330903 8 H 3.711638 3.364010 2.202313 1.107133 4.818317 9 C 1.550704 2.472536 2.861075 2.535118 2.200360 10 H 2.180668 3.436694 3.865568 3.291457 2.525042 11 H 2.183278 2.762377 3.277541 3.287231 2.513253 12 C 2.535115 2.861078 2.472538 1.550705 3.504539 13 H 3.291445 3.865565 3.436696 2.180669 4.197573 14 H 3.287236 3.277556 2.762386 2.183276 4.181853 15 C 3.371752 4.480424 4.480413 3.371716 3.955158 16 C 2.543826 2.843743 2.448813 1.553766 3.513846 17 C 1.553766 2.448823 2.843759 2.543825 2.200604 18 H 3.506346 4.683926 4.683902 3.506281 4.072382 19 H 3.365732 3.345925 2.809138 2.217090 4.264361 20 H 2.217092 2.809178 3.345979 3.365755 2.514450 21 H 4.343301 5.456049 5.456044 4.343280 4.815159 22 O 2.482490 3.750735 4.144361 3.492051 2.798146 23 O 3.492089 4.144369 3.750735 2.482496 4.357462 6 7 8 9 10 6 H 0.000000 7 H 2.616629 0.000000 8 H 4.330911 2.479719 0.000000 9 C 3.289180 3.854751 3.504540 0.000000 10 H 4.219897 4.890147 4.197584 1.104792 0.000000 11 H 3.313042 4.128302 4.181844 1.103595 1.769662 12 C 3.854765 3.289175 2.200359 1.544152 2.196345 13 H 4.890155 4.219894 2.525045 2.196345 2.333558 14 H 4.128332 3.313045 2.513246 2.190454 2.922690 15 C 5.439881 5.439853 3.955099 3.273687 2.842161 16 C 3.841381 3.268153 2.200603 2.969064 3.369841 17 C 3.268173 3.841391 3.513845 2.531850 2.778703 18 H 5.658552 5.658504 4.072275 2.919218 2.276529 19 H 4.210119 3.359047 2.514463 4.015035 4.460569 20 H 3.359097 4.210177 4.264389 3.509820 3.761828 21 H 6.379135 6.379115 4.815122 4.348265 3.823995 22 O 4.548838 5.172142 4.357419 2.927142 2.589564 23 O 5.172156 4.548817 2.798132 3.484875 3.479966 11 12 13 14 15 11 H 0.000000 12 C 2.190455 0.000000 13 H 2.922697 1.104791 0.000000 14 H 2.318535 1.103595 1.769660 0.000000 15 C 4.345694 3.273653 2.842097 4.345655 0.000000 16 C 3.976454 2.531859 2.778712 3.493004 2.353606 17 C 3.492998 2.969043 3.369802 3.976442 2.353611 18 H 3.887052 2.919160 2.276412 3.886982 1.099086 19 H 4.972761 3.509829 3.761853 4.361228 3.117778 20 H 4.361225 4.015028 4.460535 4.972769 3.117760 21 H 5.406453 4.348241 3.823948 5.406421 1.099432 22 O 3.935050 3.484795 3.479854 4.566554 1.438574 23 O 4.566632 2.927192 2.589621 3.935090 1.438573 16 17 18 19 20 16 C 0.000000 17 C 1.557484 0.000000 18 H 2.944214 2.944232 0.000000 19 H 1.106804 2.249322 3.879915 0.000000 20 H 2.249321 1.106803 3.879918 2.461940 0.000000 21 H 3.157667 3.157662 1.859759 3.666571 3.666534 22 O 2.385626 1.443804 2.082099 3.127654 2.020158 23 O 1.443802 2.385625 2.082101 2.020153 3.127618 21 22 23 21 H 0.000000 22 O 2.054588 0.000000 23 O 2.054585 2.315685 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949288 1.1847462 1.0820085 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1702128746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= 0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 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) = -0.113671541116 A.U. after 5 cycles NFock= 4 Conv=0.70D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002411 0.000001394 0.000000162 2 6 0.000008508 0.000007408 0.000007726 3 6 0.000011673 -0.000010859 0.000009207 4 6 0.000002598 -0.000001553 0.000000099 5 1 0.000000170 -0.000001220 0.000000024 6 1 -0.000008517 -0.000007110 -0.000003806 7 1 -0.000012351 0.000010302 -0.000005752 8 1 0.000000152 0.000001526 -0.000000009 9 6 0.000004136 0.000000470 -0.000000582 10 1 0.000000750 -0.000000240 0.000000199 11 1 -0.000000035 -0.000000137 0.000000338 12 6 0.000003956 -0.000000271 -0.000000852 13 1 0.000000867 0.000000356 0.000000264 14 1 -0.000000226 0.000000228 0.000000423 15 6 -0.000016972 -0.000000182 0.000017779 16 6 -0.000000225 0.000000146 -0.000003232 17 6 -0.000000263 -0.000000088 -0.000003357 18 1 -0.000004757 -0.000000041 0.000001029 19 1 -0.000000150 0.000000194 -0.000000501 20 1 -0.000000186 -0.000000167 -0.000000503 21 1 -0.000000390 -0.000000003 0.000004661 22 8 0.000004525 0.000002771 -0.000012116 23 8 0.000004325 -0.000002923 -0.000011202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017779 RMS 0.000005400 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000448059 Magnitude of analytic gradient = 0.0000448566 Magnitude of difference = 0.0000001898 Angle between gradients (degrees)= 0.2337 Pt 70 Step number 19 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000369 at pt 72 Maximum DWI gradient std dev = 0.905123130 at pt 295 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815724 -1.302281 -0.019817 2 6 0 -2.034323 -0.670665 -0.667616 3 6 0 -2.034161 0.671373 -0.667381 4 6 0 -0.815406 1.302469 -0.019370 5 1 0 -0.841225 -2.409064 -0.031473 6 1 0 -2.808882 -1.307822 -1.063313 7 1 0 -2.808583 1.308868 -1.062861 8 1 0 -0.840635 2.409263 -0.030643 9 6 0 -0.738039 -0.772243 1.435418 10 1 0 0.173495 -1.167146 1.918869 11 1 0 -1.593529 -1.159424 2.015207 12 6 0 -0.737840 0.771909 1.435681 13 1 0 0.173800 1.166413 1.919259 14 1 0 -1.593223 1.159112 2.015612 15 6 0 2.267193 -0.000306 0.391519 16 6 0 0.407377 0.778825 -0.822358 17 6 0 0.407202 -0.778659 -0.822600 18 1 0 2.077038 -0.000428 1.474030 19 1 0 0.460558 1.231204 -1.831091 20 1 0 0.460320 -1.230736 -1.831471 21 1 0 3.326242 -0.000396 0.096280 22 8 0 1.655674 -1.157996 -0.204548 23 8 0 1.655959 1.157689 -0.204243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517750 0.000000 3 C 2.408161 1.342037 0.000000 4 C 2.604750 2.408160 1.517750 0.000000 5 H 1.107138 2.202315 3.364010 3.711642 0.000000 6 H 2.249799 1.078187 2.161982 3.446357 2.479739 7 H 3.446379 2.162000 1.078209 2.249816 4.330967 8 H 3.711643 3.364012 2.202317 1.107139 4.818327 9 C 1.550704 2.472534 2.861070 2.535118 2.200363 10 H 2.180670 3.436694 3.865565 3.291458 2.525045 11 H 2.183279 2.762377 3.277537 3.287232 2.513256 12 C 2.535114 2.861075 2.472535 1.550705 3.504542 13 H 3.291447 3.865564 3.436694 2.180670 4.197578 14 H 3.287238 3.277555 2.762384 2.183278 4.181858 15 C 3.371752 4.480422 4.480410 3.371716 3.955161 16 C 2.543826 2.843740 2.448810 1.553766 3.513850 17 C 1.553766 2.448821 2.843754 2.543824 2.200607 18 H 3.506347 4.683925 4.683900 3.506282 4.072386 19 H 3.365732 3.345924 2.809137 2.217091 4.264365 20 H 2.217092 2.809178 3.345977 3.365756 2.514452 21 H 4.343301 5.456047 5.456040 4.343280 4.815162 22 O 2.482489 3.750734 4.144357 3.492050 2.798148 23 O 3.492089 4.144366 3.750732 2.482496 4.357465 6 7 8 9 10 6 H 0.000000 7 H 2.616689 0.000000 8 H 4.330949 2.479751 0.000000 9 C 3.289208 3.854812 3.504545 0.000000 10 H 4.219926 4.890210 4.197590 1.104794 0.000000 11 H 3.313063 4.128356 4.181851 1.103597 1.769665 12 C 3.854798 3.289227 2.200363 1.544152 2.196347 13 H 4.890191 4.219946 2.525049 2.196346 2.333559 14 H 4.128361 3.313084 2.513249 2.190456 2.922693 15 C 5.439915 5.439914 3.955103 3.273688 2.842162 16 C 3.841416 3.268208 2.200608 2.969064 3.369842 17 C 3.268203 3.841454 3.513850 2.531849 2.778704 18 H 5.658587 5.658566 4.072280 2.919220 2.276530 19 H 4.210151 3.359091 2.514466 4.015036 4.460571 20 H 3.359121 4.210235 4.264394 3.509821 3.761830 21 H 6.379167 6.379174 4.815125 4.348266 3.823996 22 O 4.548867 5.172206 4.357424 2.927141 2.589563 23 O 5.172191 4.548870 2.798134 3.484875 3.479966 11 12 13 14 15 11 H 0.000000 12 C 2.190457 0.000000 13 H 2.922700 1.104793 0.000000 14 H 2.318536 1.103597 1.769663 0.000000 15 C 4.345697 3.273654 2.842097 4.345658 0.000000 16 C 3.976456 2.531859 2.778713 3.493006 2.353606 17 C 3.493000 2.969043 3.369803 3.976443 2.353611 18 H 3.887056 2.919163 2.276414 3.886986 1.099086 19 H 4.972763 3.509830 3.761855 4.361231 3.117778 20 H 4.361228 4.015029 4.460537 4.972772 3.117760 21 H 5.406456 4.348242 3.823949 5.406425 1.099432 22 O 3.935052 3.484795 3.479854 4.566556 1.438574 23 O 4.566634 2.927192 2.589620 3.935091 1.438573 16 17 18 19 20 16 C 0.000000 17 C 1.557484 0.000000 18 H 2.944215 2.944233 0.000000 19 H 1.106805 2.249322 3.879916 0.000000 20 H 2.249321 1.106804 3.879919 2.461940 0.000000 21 H 3.157666 3.157662 1.859760 3.666571 3.666533 22 O 2.385626 1.443804 2.082099 3.127655 2.020159 23 O 1.443802 2.385625 2.082101 2.020154 3.127618 21 22 23 21 H 0.000000 22 O 2.054588 0.000000 23 O 2.054585 2.315686 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949281 1.1847456 1.0820077 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1699288088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\IRC-PM6.chk" B after Tr= -0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 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) = -0.113671541019 A.U. after 5 cycles NFock= 4 Conv=0.57D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001863 -0.000001050 0.000000013 2 6 -0.000005918 -0.000005295 0.000000394 3 6 -0.000012635 0.000011932 -0.000003168 4 6 0.000001051 0.000001579 -0.000000566 5 1 0.000000182 0.000000996 0.000000018 6 1 0.000005687 0.000004835 0.000003394 7 1 0.000013631 -0.000011560 0.000007418 8 1 0.000000150 -0.000001569 -0.000000022 9 6 0.000004331 -0.000000269 0.000000495 10 1 -0.000000136 0.000000137 -0.000000249 11 1 0.000000803 0.000000227 -0.000000236 12 6 0.000004131 0.000000516 0.000000323 13 1 -0.000000036 -0.000000037 -0.000000184 14 1 0.000000678 -0.000000170 -0.000000193 15 6 -0.000016913 -0.000000195 0.000017716 16 6 -0.000000076 0.000000514 -0.000003689 17 6 -0.000000181 -0.000000416 -0.000003772 18 1 -0.000004761 -0.000000041 0.000000986 19 1 -0.000000171 -0.000000027 -0.000000031 20 1 -0.000000210 0.000000026 -0.000000083 21 1 -0.000000531 -0.000000005 0.000004700 22 8 0.000004631 0.000002810 -0.000012081 23 8 0.000004429 -0.000002940 -0.000011183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017716 RMS 0.000005206 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000432216 Magnitude of analytic gradient = 0.0000432420 Magnitude of difference = 0.0000001546 Angle between gradients (degrees)= 0.2030 Pt 70 Step number 20 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000369 at pt 72 Maximum DWI gradient std dev = 0.905078295 at pt 295 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met Maximum number of corrector steps exceded. Error termination via Lnk1e in C:\G09W\l123.exe at Tue Feb 06 18:24:23 2018. Job cpu time: 0 days 1 hours 4 minutes 41.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1