Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6036. 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 17-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_IRC_5.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.33127 0.63467 0. C -0.94163 1.22085 -1.33309 C -0.93803 -1.48873 -1.33569 C -1.33018 -0.9063 -0.00185 H -0.61216 1.006 0.75986 H -2.32264 1.02352 0.30809 H -0.61163 -1.27841 0.75817 H -2.32144 -1.29727 0.30397 C -0.0112 0.57118 -2.13712 H 0.58292 1.11775 -2.86253 C -0.00969 -0.83517 -2.13862 H 0.58546 -1.37879 -2.86545 H -1.09694 -2.56246 -1.43023 H -1.10178 2.29475 -1.42449 C -2.66222 0.56789 -2.43038 H -2.40332 1.28503 -3.18607 C -2.66214 -0.83295 -2.43286 H -2.4008 -1.54814 -3.18936 C -4.39523 -0.13532 -1.0762 H -5.43719 -0.13523 -1.42311 H -4.25225 -0.13709 0.01201 O -3.73173 1.03081 -1.63218 O -3.73074 -1.29923 -1.63595 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.331269 0.634675 0.000000 2 6 0 -0.941626 1.220852 -1.333091 3 6 0 -0.938028 -1.488728 -1.335690 4 6 0 -1.330177 -0.906296 -0.001845 5 1 0 -0.612164 1.005996 0.759864 6 1 0 -2.322639 1.023519 0.308094 7 1 0 -0.611627 -1.278414 0.758165 8 1 0 -2.321443 -1.297270 0.303969 9 6 0 -0.011202 0.571184 -2.137119 10 1 0 0.582921 1.117749 -2.862525 11 6 0 -0.009693 -0.835168 -2.138615 12 1 0 0.585457 -1.378790 -2.865454 13 1 0 -1.096939 -2.562462 -1.430225 14 1 0 -1.101784 2.294749 -1.424486 15 6 0 -2.662215 0.567891 -2.430376 16 1 0 -2.403316 1.285026 -3.186070 17 6 0 -2.662141 -0.832949 -2.432859 18 1 0 -2.400797 -1.548135 -3.189363 19 6 0 -4.395230 -0.135321 -1.076204 20 1 0 -5.437190 -0.135234 -1.423105 21 1 0 -4.252246 -0.137087 0.012009 22 8 0 -3.731731 1.030811 -1.632181 23 8 0 -3.730742 -1.299229 -1.635946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507500 0.000000 3 C 2.539202 2.709584 0.000000 4 C 1.540972 2.539281 1.507365 0.000000 5 H 1.110128 2.129594 3.274322 2.180047 0.000000 6 H 1.108574 2.153979 3.306140 2.192083 1.769217 7 H 2.180048 3.275451 2.129554 1.110136 2.284411 8 H 2.192089 3.305268 2.153828 1.108599 2.904223 9 C 2.512745 1.390762 2.396775 2.912394 2.990439 10 H 3.477288 2.161953 3.382046 3.992517 3.816074 11 C 2.912160 2.396787 1.390552 2.512872 3.486264 12 H 3.992331 3.382049 2.161775 3.477522 4.501603 13 H 3.510290 3.787746 1.089539 2.199444 4.214901 14 H 2.199470 1.089614 3.788060 3.510379 2.583021 15 C 2.771751 2.142620 2.898420 3.137725 3.817365 16 H 3.423928 2.360972 3.642072 4.011584 4.342405 17 C 3.137506 2.896163 2.146251 2.772965 4.216350 18 H 4.010061 3.638985 2.362060 3.423223 5.031817 19 C 3.337509 3.719217 3.721732 3.338143 4.357217 20 H 4.413227 4.696506 4.699154 4.413850 5.417438 21 H 3.021236 3.822760 3.824561 3.021649 3.887946 22 O 2.929702 2.812518 3.773693 3.489676 3.931182 23 O 3.489094 3.771167 2.815194 2.930426 4.558453 6 7 8 9 10 6 H 0.000000 7 H 2.903278 0.000000 8 H 2.320793 1.769215 0.000000 9 C 3.395057 3.487720 3.845419 0.000000 10 H 4.301626 4.503103 4.928928 1.085325 0.000000 11 C 3.845884 2.991676 3.394693 1.406354 2.165438 12 H 4.929454 3.817552 4.301390 2.165380 2.496542 13 H 4.169335 2.583284 2.471346 3.390909 4.291546 14 H 2.471507 4.215651 4.168660 2.160530 2.508289 15 C 2.796807 4.216699 3.327400 2.667186 3.319639 16 H 3.504865 5.033723 4.342272 2.707781 3.008367 17 C 3.327846 3.819120 2.796765 3.014387 3.810546 18 H 4.341857 4.342448 3.503227 3.362870 4.014515 19 C 2.748604 4.357433 2.748744 4.565566 5.435358 20 H 3.747024 5.417643 3.747131 5.518169 6.315349 21 H 2.271135 3.887606 2.271402 4.806959 5.763367 22 O 2.397970 4.558654 3.340292 3.782665 4.487486 23 O 3.340240 3.932058 2.397790 4.193399 5.094504 11 12 13 14 15 11 C 0.000000 12 H 1.085368 0.000000 13 H 2.160432 2.508270 0.000000 14 H 3.391021 4.291627 4.857217 0.000000 15 C 3.014892 3.811330 3.639986 2.535507 0.000000 16 H 3.364791 4.016401 4.426373 2.411784 1.073492 17 C 2.668720 3.321441 2.538966 3.637860 1.400842 18 H 2.707355 3.008539 2.413187 4.423797 2.263176 19 C 4.566337 5.436439 4.110361 4.107716 2.309032 20 H 5.519020 6.316572 4.972853 4.969966 3.034710 21 H 4.807469 5.764112 4.233018 4.231165 2.998406 22 O 4.194272 5.095611 4.460328 2.925286 1.412542 23 O 3.783416 4.488607 2.928310 4.457893 2.293252 16 17 18 19 20 16 H 0.000000 17 C 2.262772 0.000000 18 H 2.833164 1.073355 0.000000 19 C 3.230579 2.308851 3.230982 0.000000 20 H 3.785443 3.034354 3.786243 1.098190 0.000000 21 H 3.958365 2.998339 3.958245 1.097568 1.861088 22 O 2.060069 2.293188 3.293503 1.452310 2.076527 23 O 3.292919 1.412231 2.060052 1.452425 2.076572 21 22 23 21 H 0.000000 22 O 2.082854 0.000000 23 O 2.082858 2.330043 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9000468 1.0978112 1.0231951 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3655708450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.543293966462E-02 A.U. after 18 cycles NFock= 17 Conv=0.78D-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=3.60D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.88D-04 Max=8.02D-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=5.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.98D-06 Max=8.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.58D-06 Max=1.69D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.68D-07 Max=4.46D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=1.00D-07 Max=1.27D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.73D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=1.95D-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 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80575 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65775 -0.64637 -0.62452 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50340 -0.50087 Alpha occ. eigenvalues -- -0.49231 -0.48980 -0.47425 -0.46325 -0.43306 Alpha occ. eigenvalues -- -0.42411 -0.42274 -0.39271 -0.30821 -0.30189 Alpha virt. eigenvalues -- 0.01159 0.01460 0.05898 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17784 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.258326 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080401 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.081203 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.258173 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862198 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857456 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 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 0.862209 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857458 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.201765 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857838 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.200967 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857896 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.870159 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870192 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993001 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823311 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993172 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823205 19 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.791312 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.871851 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.876215 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.426032 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425662 Mulliken charges: 1 1 C -0.258326 2 C -0.080401 3 C -0.081203 4 C -0.258173 5 H 0.137802 6 H 0.142544 7 H 0.137791 8 H 0.142542 9 C -0.201765 10 H 0.142162 11 C -0.200967 12 H 0.142104 13 H 0.129841 14 H 0.129808 15 C 0.006999 16 H 0.176689 17 C 0.006828 18 H 0.176795 19 C 0.208688 20 H 0.128149 21 H 0.123785 22 O -0.426032 23 O -0.425662 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022020 2 C 0.049407 3 C 0.048639 4 C 0.022160 9 C -0.059603 11 C -0.058863 15 C 0.183688 17 C 0.183624 19 C 0.460622 22 O -0.426032 23 O -0.425662 APT charges: 1 1 C -0.258326 2 C -0.080401 3 C -0.081203 4 C -0.258173 5 H 0.137802 6 H 0.142544 7 H 0.137791 8 H 0.142542 9 C -0.201765 10 H 0.142162 11 C -0.200967 12 H 0.142104 13 H 0.129841 14 H 0.129808 15 C 0.006999 16 H 0.176689 17 C 0.006828 18 H 0.176795 19 C 0.208688 20 H 0.128149 21 H 0.123785 22 O -0.426032 23 O -0.425662 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.022020 2 C 0.049407 3 C 0.048639 4 C 0.022160 9 C -0.059603 11 C -0.058863 15 C 0.183688 17 C 0.183624 19 C 0.460622 22 O -0.426032 23 O -0.425662 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0678 Y= -0.0017 Z= 0.2344 Tot= 0.2441 N-N= 3.833655708450D+02 E-N=-6.904649530988D+02 KE=-3.754909927553D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.521 0.053 83.837 -10.162 0.024 46.267 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001231 -0.000003029 -0.000001973 2 6 0.000004410 0.000009914 0.000009205 3 6 -0.000039334 -0.000007924 -0.000002700 4 6 0.000002040 0.000001625 0.000004297 5 1 -0.000001888 0.000002581 0.000001233 6 1 -0.000001363 -0.000002397 -0.000001569 7 1 -0.000002833 -0.000002372 0.000001295 8 1 -0.000001765 0.000002673 -0.000001808 9 6 -0.000003388 -0.000032795 -0.000010725 10 1 0.000002072 0.000000018 0.000001804 11 6 0.000009398 0.000041219 -0.000025210 12 1 0.000002728 0.000000093 0.000003030 13 1 0.000007767 -0.000004730 0.000005122 14 1 0.000002910 0.000001301 0.000003734 15 6 -0.000008309 0.000025605 -0.000002859 16 1 0.000002329 -0.000000854 -0.000002214 17 6 0.000022549 -0.000027831 0.000021833 18 1 0.000006584 0.000000663 -0.000005793 19 6 0.000000669 -0.000002712 0.000003452 20 1 0.000000044 -0.000000050 -0.000000467 21 1 -0.000000295 0.000000096 -0.000000072 22 8 0.000003324 0.000000117 -0.000003891 23 8 -0.000008879 -0.000001210 0.000004276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041219 RMS 0.000011045 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 0.722673 0.768687 1.455649 2 6 0 1.095168 1.350983 0.115211 3 6 0 1.098826 -1.351099 0.112656 4 6 0 0.723765 -0.772525 1.453807 5 1 0 1.443533 1.140712 2.212485 6 1 0 -0.268473 1.156902 1.766649 7 1 0 1.444063 -1.145333 2.210810 8 1 0 -0.267286 -1.162878 1.762519 9 6 0 2.044421 0.699386 -0.684963 10 1 0 2.644261 1.254303 -1.399392 11 6 0 2.045918 -0.695579 -0.686442 12 1 0 2.646801 -1.247558 -1.402342 13 1 0 0.956066 -2.427679 0.023320 14 1 0 0.951292 2.427770 0.029098 15 6 0 -0.595034 0.708965 -0.965562 16 1 0 -0.365835 1.412147 -1.745911 17 6 0 -0.595014 -0.706244 -0.968097 18 1 0 -0.363294 -1.407498 -1.749208 19 6 0 -2.340754 -0.001425 0.378011 20 1 0 -3.382751 -0.001342 0.031058 21 1 0 -2.198447 -0.003201 1.466387 22 8 0 -1.678060 1.164357 -0.177977 23 8 0 -1.677064 -1.164989 -0.181749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508176 0.000000 3 C 2.537442 2.702086 0.000000 4 C 1.541213 2.537532 1.508013 0.000000 5 H 1.109433 2.136382 3.276770 2.180397 0.000000 6 H 1.108964 2.150449 3.300798 2.192052 1.769179 7 H 2.180400 3.277936 2.136300 1.109446 2.286046 8 H 2.192061 3.299910 2.150288 1.108991 2.904461 9 C 2.516752 1.402120 2.394751 2.912901 2.991829 10 H 3.475570 2.168654 3.385672 3.992128 3.807927 11 C 2.912663 2.394784 1.401873 2.516878 3.484050 12 H 3.991944 3.385698 2.168448 3.475818 4.496516 13 H 3.510383 3.782338 1.089672 2.199953 4.214674 14 H 2.199971 1.089764 3.782671 3.510477 2.581859 15 C 2.757205 2.106428 2.876730 3.128480 3.800281 16 H 3.442220 2.366864 3.637999 4.024701 4.360778 17 C 3.128300 2.874449 2.110204 2.758476 4.205118 18 H 4.023209 3.634885 2.368019 3.441539 5.045097 19 C 3.337508 3.701842 3.704423 3.338144 4.357820 20 H 4.413265 4.678421 4.681137 4.413888 5.418111 21 H 3.021401 3.808857 3.810699 3.021810 3.889629 22 O 2.930666 2.794920 3.758069 3.490414 3.931819 23 O 3.489829 3.755472 2.797656 2.931390 4.559247 6 7 8 9 10 6 H 0.000000 7 H 2.903506 0.000000 8 H 2.319784 1.769177 0.000000 9 C 3.401353 3.485531 3.847361 0.000000 10 H 4.303176 4.498032 4.931283 1.085426 0.000000 11 C 3.847823 2.993089 3.400984 1.394966 2.160636 12 H 4.931810 3.809448 4.302955 2.160575 2.501864 13 H 4.169881 2.582182 2.474091 3.385958 4.293146 14 H 2.474270 4.215419 4.169225 2.166132 2.506742 15 C 2.787878 4.205434 3.324702 2.654345 3.313402 16 H 3.523167 5.046988 4.353108 2.728182 3.034085 17 C 3.325173 3.802116 2.787864 3.003760 3.810861 18 H 4.352745 4.360850 3.521545 3.371745 4.031494 19 C 2.750343 4.358041 2.750474 4.566269 5.439338 20 H 3.748671 5.418318 3.748766 5.518868 6.320420 21 H 2.271739 3.889281 2.271988 4.808728 5.765920 22 O 2.401782 4.559454 3.342428 3.785511 4.492483 23 O 3.342389 3.932704 2.401595 4.192680 5.099949 11 12 13 14 15 11 C 0.000000 12 H 1.085474 0.000000 13 H 2.166036 2.506747 0.000000 14 H 3.386076 4.293228 4.855455 0.000000 15 C 3.004210 3.811594 3.636252 2.516895 0.000000 16 H 3.373653 4.033367 4.429658 2.432482 1.075148 17 C 2.655930 3.315260 2.520336 3.634213 1.415211 18 H 2.727746 3.034232 2.433790 4.427165 2.268748 19 C 4.567035 5.440424 4.108715 4.106129 2.314602 20 H 5.519712 6.321644 4.971168 4.968351 3.044529 21 H 4.809230 5.766668 4.232197 4.230399 2.998748 22 O 4.193555 5.101061 4.458908 2.924479 1.414432 23 O 3.786245 4.493603 2.927424 4.456526 2.301490 16 17 18 19 20 16 H 0.000000 17 C 2.268281 0.000000 18 H 2.819649 1.074982 0.000000 19 C 3.226382 2.314387 3.226833 0.000000 20 H 3.775891 3.044122 3.776737 1.098241 0.000000 21 H 3.959866 2.998663 3.959784 1.097641 1.860847 22 O 2.059551 2.301396 3.288132 1.451666 2.075698 23 O 3.287485 1.414080 2.059546 1.451791 2.075748 21 22 23 21 H 0.000000 22 O 2.082769 0.000000 23 O 2.082773 2.329349 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9037485 1.1009537 1.0258712 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5228005599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_IRC_5.chk" B after Tr= 3.880384 0.253016 2.749054 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) = -0.670099927777E-02 A.U. after 16 cycles NFock= 15 Conv=0.21D-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=3.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=8.62D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.39D-04 Max=2.34D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.56D-05 Max=5.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.14D-06 Max=9.00D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.47D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.50D-07 Max=4.59D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=9.96D-08 Max=1.26D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.74D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=2.05D-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 0.000561285 0.000121996 0.000743816 2 6 -0.015057841 -0.002743606 -0.005200776 3 6 -0.015056160 0.002727977 -0.005176782 4 6 0.000562675 -0.000122381 0.000753223 5 1 0.000126937 0.000052288 -0.000123544 6 1 0.000058388 -0.000042196 0.000221260 7 1 0.000125527 -0.000051143 -0.000121663 8 1 0.000057327 0.000042059 0.000220613 9 6 0.002447872 -0.005264923 -0.002788214 10 1 0.000578603 0.000175815 0.000665946 11 6 0.002452001 0.005285426 -0.002788732 12 1 0.000579896 -0.000175512 0.000665977 13 1 0.000072656 0.000066597 -0.000026080 14 1 0.000073038 -0.000069301 -0.000024516 15 6 0.011903408 0.007620034 0.008286336 16 1 -0.001240822 -0.000758305 -0.000859258 17 6 0.011897325 -0.007625043 0.008267324 18 1 -0.001237396 0.000756027 -0.000865233 19 6 0.000799367 0.000000885 -0.000462928 20 1 0.000077564 0.000000155 -0.000054983 21 1 0.000012348 -0.000000232 -0.000027852 22 8 0.000106337 -0.000429179 -0.000652496 23 8 0.000099663 0.000432563 -0.000651439 ------------------------------------------------------------------- Cartesian Forces: Max 0.015057841 RMS 0.004088368 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 = 0.000014998 at pt 45 Maximum DWI gradient std dev = 0.024053416 at pt 32 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 = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 0.25772 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723346 0.768822 1.456521 2 6 0 1.078334 1.347830 0.109236 3 6 0 1.081991 -1.347954 0.106695 4 6 0 0.724436 -0.772661 1.454686 5 1 0 1.445174 1.141435 2.211054 6 1 0 -0.267883 1.156260 1.769662 7 1 0 1.445697 -1.146051 2.209395 8 1 0 -0.266709 -1.162236 1.765537 9 6 0 2.047091 0.693556 -0.688005 10 1 0 2.652548 1.257112 -1.390722 11 6 0 2.048582 -0.689730 -0.689476 12 1 0 2.655113 -1.250362 -1.393675 13 1 0 0.957300 -2.427352 0.023160 14 1 0 0.952556 2.427450 0.028970 15 6 0 -0.581704 0.717184 -0.956051 16 1 0 -0.381986 1.404239 -1.760106 17 6 0 -0.581680 -0.714477 -0.958600 18 1 0 -0.379428 -1.399588 -1.763442 19 6 0 -2.339850 -0.001424 0.377475 20 1 0 -3.381812 -0.001339 0.030299 21 1 0 -2.198317 -0.003201 1.466027 22 8 0 -1.678032 1.164011 -0.178513 23 8 0 -1.677040 -1.164643 -0.182285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508788 0.000000 3 C 2.536020 2.695788 0.000000 4 C 1.541485 2.536131 1.508604 0.000000 5 H 1.108691 2.143550 3.279830 2.180670 0.000000 6 H 1.109370 2.146163 3.295255 2.191950 1.769070 7 H 2.180676 3.281016 2.143454 1.108704 2.287487 8 H 2.191960 3.294376 2.145983 1.109399 2.904468 9 C 2.521301 1.414977 2.393894 2.913818 2.994569 10 H 3.473764 2.176293 3.390468 3.991734 3.800516 11 C 2.913576 2.393945 1.414724 2.521442 3.482864 12 H 3.991546 3.390513 2.176085 3.474028 4.492072 13 H 3.510667 3.778102 1.089783 2.200339 4.214397 14 H 2.200337 1.089881 3.778421 3.510757 2.580309 15 C 2.743415 2.070816 2.856939 3.120463 3.784016 16 H 3.460087 2.372795 3.633557 4.037072 4.379234 17 C 3.120269 2.854651 2.074596 2.744680 4.195146 18 H 4.035625 3.630469 2.373989 3.459465 5.057923 19 C 3.337782 3.684620 3.687202 3.338418 4.358273 20 H 4.413567 4.660407 4.663126 4.414191 5.418617 21 H 3.021957 3.795077 3.796915 3.022363 3.891051 22 O 2.931915 2.777435 3.742865 3.491402 3.932551 23 O 3.490820 3.740267 2.780174 2.932645 4.560075 6 7 8 9 10 6 H 0.000000 7 H 2.903508 0.000000 8 H 2.318500 1.769070 0.000000 9 C 3.407834 3.484359 3.849352 0.000000 10 H 4.304314 4.493609 4.933283 1.085350 0.000000 11 C 3.849812 2.995856 3.407481 1.383288 2.155624 12 H 4.933806 3.802062 4.304118 2.155569 2.507477 13 H 4.170565 2.580676 2.476811 3.381341 4.295137 14 H 2.476976 4.215133 4.169907 2.172199 2.505032 15 C 2.778630 4.195480 3.322422 2.642531 3.307695 16 H 3.540307 5.059777 4.362367 2.748615 3.060472 17 C 3.322881 3.785856 2.778600 2.994365 3.812365 18 H 4.362067 4.379361 3.538748 3.380209 4.048438 19 C 2.751630 4.358494 2.751748 4.567659 5.443756 20 H 3.749929 5.418825 3.750013 5.520129 6.325859 21 H 2.272250 3.890699 2.272483 4.811322 5.768908 22 O 2.404988 4.560283 3.344039 3.789123 4.498004 23 O 3.344011 3.933442 2.404798 4.192590 5.105933 11 12 13 14 15 11 C 0.000000 12 H 1.085396 0.000000 13 H 2.172113 2.505054 0.000000 14 H 3.381456 4.295220 4.854807 0.000000 15 C 2.994808 3.813101 3.635311 2.499846 0.000000 16 H 3.382102 4.050327 4.433375 2.455352 1.076307 17 C 2.644111 3.309576 2.503248 3.633301 1.431663 18 H 2.748187 3.060627 2.456641 4.430930 2.274537 19 C 4.568423 5.444858 4.108754 4.106194 2.320726 20 H 5.520972 6.327102 4.971264 4.968477 3.054466 21 H 4.811826 5.769670 4.232763 4.230981 2.999809 22 O 4.193458 5.107050 4.459095 2.925632 1.416388 23 O 3.789861 4.499151 2.928547 4.456740 2.310789 16 17 18 19 20 16 H 0.000000 17 C 2.274038 0.000000 18 H 2.803830 1.076129 0.000000 19 C 3.221549 2.320496 3.222056 0.000000 20 H 3.765655 3.054050 3.766552 1.098278 0.000000 21 H 3.960793 2.999707 3.960773 1.097716 1.860639 22 O 2.058854 2.310679 3.281831 1.450988 2.074731 23 O 3.281134 1.416025 2.058896 1.451112 2.074780 21 22 23 21 H 0.000000 22 O 2.082689 0.000000 23 O 2.082693 2.328657 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9066414 1.1037266 1.0281549 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.6422040547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_IRC_5.chk" B after Tr= -0.000087 0.000000 -0.000107 Rot= 1.000000 0.000000 0.000010 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) = -0.106445070513E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-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=5.31D-04 Max=8.51D-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=5.10D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.48D-06 Max=8.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.29D-06 Max=2.12D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.32D-07 Max=4.74D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 38 RMS=7.92D-08 Max=9.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.41D-08 Max=1.18D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.09D-09 Max=1.56D-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 0.001104880 0.000215298 0.001506096 2 6 -0.029951064 -0.005842163 -0.011192803 3 6 -0.029907038 0.005822939 -0.011144805 4 6 0.001103758 -0.000214148 0.001514297 5 1 0.000276099 0.000130298 -0.000272610 6 1 0.000105876 -0.000109043 0.000496606 7 1 0.000275458 -0.000128700 -0.000269896 8 1 0.000104483 0.000108443 0.000496730 9 6 0.004413028 -0.008975179 -0.005162007 10 1 0.001233358 0.000415914 0.001374499 11 6 0.004401324 0.009001337 -0.005140731 12 1 0.001235570 -0.000415279 0.001373254 13 1 0.000148578 0.000121608 -0.000051021 14 1 0.000158569 -0.000119241 -0.000044945 15 6 0.023949154 0.014287482 0.017037024 16 1 -0.002385556 -0.001395069 -0.001833658 17 6 0.023917499 -0.014308178 0.016980914 18 1 -0.002389051 0.001393801 -0.001839216 19 6 0.001709521 0.000004346 -0.001017443 20 1 0.000152591 0.000000452 -0.000121339 21 1 0.000019615 -0.000000332 -0.000054735 22 8 0.000159970 -0.000853166 -0.001313734 23 8 0.000163377 0.000858579 -0.001320478 ------------------------------------------------------------------- Cartesian Forces: Max 0.029951064 RMS 0.008113173 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 = 0.000015080 at pt 13 Maximum DWI gradient std dev = 0.011048072 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 0.51539 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723961 0.768931 1.457340 2 6 0 1.061407 1.344519 0.102821 3 6 0 1.065085 -1.344652 0.100305 4 6 0 0.725051 -0.772769 1.455510 5 1 0 1.447129 1.142394 2.209065 6 1 0 -0.267166 1.155495 1.773113 7 1 0 1.447649 -1.146997 2.207425 8 1 0 -0.266002 -1.161476 1.768990 9 6 0 2.049523 0.688666 -0.690866 10 1 0 2.661127 1.260146 -1.381449 11 6 0 2.051008 -0.684825 -0.692324 12 1 0 2.663709 -1.253391 -1.384411 13 1 0 0.958200 -2.426742 0.022841 14 1 0 0.953526 2.426858 0.028693 15 6 0 -0.568192 0.725104 -0.946309 16 1 0 -0.397449 1.395435 -1.772970 17 6 0 -0.568183 -0.722411 -0.948888 18 1 0 -0.394922 -1.390787 -1.776351 19 6 0 -2.338859 -0.001422 0.376888 20 1 0 -3.380771 -0.001336 0.029432 21 1 0 -2.198203 -0.003203 1.465649 22 8 0 -1.677958 1.163644 -0.179068 23 8 0 -1.676965 -1.164273 -0.182842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509931 0.000000 3 C 2.534786 2.689175 0.000000 4 C 1.541702 2.534919 1.509720 0.000000 5 H 1.107943 2.150791 3.283020 2.181076 0.000000 6 H 1.109720 2.142595 3.289972 2.191704 1.768908 7 H 2.181086 3.284234 2.150669 1.107958 2.289392 8 H 2.191717 3.289095 2.142395 1.109751 2.904531 9 C 2.525538 1.427045 2.393627 2.914953 2.996389 10 H 3.471689 2.183869 3.395279 3.991174 3.792025 11 C 2.914707 2.393702 1.426772 2.525686 3.481589 12 H 3.990985 3.395346 2.183646 3.471966 4.486973 13 H 3.510696 3.773521 1.090112 2.200574 4.213948 14 H 2.200558 1.090225 3.773839 3.510787 2.578278 15 C 2.729306 2.034685 2.836704 3.112047 3.767232 16 H 3.476345 2.376856 3.627154 4.047740 4.395805 17 C 3.111859 2.834406 2.038518 2.730589 4.184692 18 H 4.046361 3.624097 2.378148 3.475803 5.068895 19 C 3.337917 3.667216 3.669822 3.338554 4.358772 20 H 4.413736 4.642161 4.644907 4.414361 5.419183 21 H 3.022467 3.781364 3.783213 3.022870 3.892751 22 O 2.933061 2.759764 3.727450 3.492276 3.933167 23 O 3.491693 3.724825 2.762525 2.933795 4.560910 6 7 8 9 10 6 H 0.000000 7 H 2.903565 0.000000 8 H 2.316975 1.768908 0.000000 9 C 3.414114 3.483102 3.851697 0.000000 10 H 4.305475 4.488528 4.935342 1.085151 0.000000 11 C 3.852154 2.997698 3.413766 1.373493 2.151755 12 H 4.935861 3.793601 4.305298 2.151701 2.513540 13 H 4.171019 2.578704 2.479638 3.377297 4.297108 14 H 2.479810 4.214674 4.170375 2.177220 2.503122 15 C 2.769677 4.185023 3.320143 2.630402 3.302138 16 H 3.556579 5.070690 4.370418 2.767336 3.086499 17 C 3.320607 3.769107 2.769648 2.984979 3.813933 18 H 4.370191 4.396018 3.555087 3.387878 4.064828 19 C 2.753146 4.358997 2.753254 4.568831 5.448225 20 H 3.751429 5.419395 3.751503 5.521144 6.331386 21 H 2.272888 3.892394 2.273106 4.813774 5.771924 22 O 2.408612 4.561122 3.345853 3.792315 4.503630 23 O 3.345836 3.934068 2.408417 4.192635 5.112094 11 12 13 14 15 11 C 0.000000 12 H 1.085197 0.000000 13 H 2.177147 2.503172 0.000000 14 H 3.377411 4.297188 4.853607 0.000000 15 C 2.985401 3.814651 3.633630 2.482383 0.000000 16 H 3.389723 4.066688 4.435287 2.476885 1.077899 17 C 2.631996 3.304050 2.485729 3.631689 1.447517 18 H 2.766961 3.086700 2.478152 4.432935 2.279471 19 C 4.569594 5.449338 4.108299 4.105799 2.326789 20 H 5.521985 6.332640 4.970846 4.968125 3.064374 21 H 4.814276 5.772694 4.232980 4.231246 3.000818 22 O 4.193502 5.113216 4.458808 2.926360 1.418646 23 O 3.793050 4.504792 2.929203 4.456507 2.319915 16 17 18 19 20 16 H 0.000000 17 C 2.278933 0.000000 18 H 2.786226 1.077702 0.000000 19 C 3.215925 2.326542 3.216467 0.000000 20 H 3.754975 3.063937 3.755892 1.098320 0.000000 21 H 3.960753 3.000702 3.960780 1.097811 1.860428 22 O 2.057657 2.319790 3.274540 1.450261 2.073698 23 O 3.273801 1.418261 2.057720 1.450388 2.073750 21 22 23 21 H 0.000000 22 O 2.082615 0.000000 23 O 2.082618 2.327921 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9097289 1.1066303 1.0304649 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.7779195021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_IRC_5.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) = -0.168481114339E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-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=7.54D-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=4.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.83D-06 Max=4.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.14D-07 Max=1.18D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.14D-07 Max=2.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=3.09D-08 Max=5.18D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.71D-09 Max=8.07D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001359274 0.000227013 0.001888453 2 6 -0.040999164 -0.008430558 -0.016376251 3 6 -0.040953710 0.008413167 -0.016316388 4 6 0.001359521 -0.000224447 0.001902415 5 1 0.000443628 0.000227058 -0.000490714 6 1 0.000163710 -0.000171743 0.000771545 7 1 0.000443027 -0.000224196 -0.000486709 8 1 0.000161719 0.000170777 0.000771947 9 6 0.005337965 -0.010183895 -0.006542642 10 1 0.001748272 0.000626024 0.001984527 11 6 0.005330516 0.010217697 -0.006516626 12 1 0.001752020 -0.000625310 0.001982853 13 1 0.000131286 0.000189044 -0.000093787 14 1 0.000145856 -0.000186288 -0.000085227 15 6 0.033067577 0.018534553 0.023877487 16 1 -0.003054664 -0.001984030 -0.002300802 17 6 0.033040456 -0.018571953 0.023808793 18 1 -0.003063835 0.001983653 -0.002310839 19 6 0.002568339 0.000005100 -0.001514197 20 1 0.000223389 0.000000771 -0.000187667 21 1 0.000024309 -0.000000474 -0.000079339 22 8 0.000384133 -0.001216161 -0.001839581 23 8 0.000386375 0.001224198 -0.001847248 ------------------------------------------------------------------- Cartesian Forces: Max 0.040999164 RMS 0.011085771 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 = 0.000017971 at pt 19 Maximum DWI gradient std dev = 0.006528696 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 0.77307 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724481 0.769008 1.458063 2 6 0 1.044437 1.340947 0.095853 3 6 0 1.048129 -1.341085 0.093360 4 6 0 0.725570 -0.772845 1.456239 5 1 0 1.449528 1.143637 2.206287 6 1 0 -0.266284 1.154625 1.777144 7 1 0 1.450046 -1.148225 2.204667 8 1 0 -0.265130 -1.160611 1.773024 9 6 0 2.051583 0.684773 -0.693460 10 1 0 2.669921 1.263409 -1.371505 11 6 0 2.053067 -0.680918 -0.694909 12 1 0 2.672524 -1.256651 -1.374475 13 1 0 0.958533 -2.425799 0.022274 14 1 0 0.953932 2.425930 0.028168 15 6 0 -0.554470 0.732521 -0.936277 16 1 0 -0.411769 1.385836 -1.784131 17 6 0 -0.554467 -0.729846 -0.938881 18 1 0 -0.409295 -1.381184 -1.787567 19 6 0 -2.337745 -0.001420 0.376237 20 1 0 -3.379616 -0.001332 0.028454 21 1 0 -2.198081 -0.003205 1.465240 22 8 0 -1.677797 1.163257 -0.179646 23 8 0 -1.676804 -1.163884 -0.183422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511655 0.000000 3 C 2.533704 2.682036 0.000000 4 C 1.541854 2.533859 1.511417 0.000000 5 H 1.107195 2.158000 3.286248 2.181648 0.000000 6 H 1.110012 2.139964 3.285024 2.191323 1.768698 7 H 2.181661 3.287490 2.157858 1.107212 2.291862 8 H 2.191337 3.284153 2.139741 1.110046 2.904707 9 C 2.529298 1.438028 2.393764 2.916190 2.996925 10 H 3.469240 2.191199 3.399917 3.990360 3.782103 11 C 2.915941 2.393863 1.437737 2.529453 3.479971 12 H 3.990168 3.400007 2.190965 3.469530 4.480955 13 H 3.510422 3.768444 1.090726 2.200633 4.213296 14 H 2.200599 1.090852 3.768757 3.510512 2.575673 15 C 2.714758 1.997994 2.815727 3.103025 3.749765 16 H 3.490467 2.378422 3.618338 4.056285 4.409822 17 C 3.102839 2.813424 2.001862 2.716054 4.173490 18 H 4.054983 3.615329 2.379827 3.490025 5.077481 19 C 3.337833 3.649619 3.652241 3.338473 4.359320 20 H 4.413707 4.623689 4.626454 4.414335 5.419828 21 H 3.022868 3.767743 3.769596 3.023270 3.894798 22 O 2.934017 2.741903 3.711729 3.492962 3.933601 23 O 3.492379 3.709086 2.744680 2.934758 4.561722 6 7 8 9 10 6 H 0.000000 7 H 2.903736 0.000000 8 H 2.315240 1.768699 0.000000 9 C 3.420110 3.481503 3.854367 0.000000 10 H 4.306638 4.482531 4.937455 1.084854 0.000000 11 C 3.854822 2.998258 3.419771 1.365692 2.149116 12 H 4.937970 3.783711 4.306481 2.149064 2.520064 13 H 4.171233 2.576164 2.482575 3.373824 4.299038 14 H 2.482752 4.214007 4.170600 2.181104 2.501032 15 C 2.761137 4.173826 3.317828 2.617776 3.296660 16 H 3.571737 5.079206 4.377128 2.783731 3.111602 17 C 3.318294 3.751668 2.761106 2.975378 3.815352 18 H 4.376979 4.410142 3.570328 3.394285 4.080264 19 C 2.754983 4.359550 2.755081 4.569607 5.452625 20 H 3.753264 5.420046 3.753329 5.521759 6.336905 21 H 2.273697 3.894439 2.273900 4.815905 5.774849 22 O 2.412772 4.561940 3.347971 3.794895 4.509236 23 O 3.347965 3.934514 2.412574 4.192676 5.118331 11 12 13 14 15 11 C 0.000000 12 H 1.084899 0.000000 13 H 2.181046 2.501115 0.000000 14 H 3.373935 4.299113 4.851734 0.000000 15 C 2.975788 3.816060 3.630838 2.464359 0.000000 16 H 3.396070 4.082085 4.435018 2.496270 1.079833 17 C 2.619380 3.298596 2.467640 3.628963 1.462369 18 H 2.783433 3.111874 2.497538 4.432764 2.283313 19 C 4.570372 5.453750 4.107110 4.104670 2.332688 20 H 5.522602 6.338173 4.969670 4.967015 3.074199 21 H 4.816409 5.775630 4.232650 4.230964 3.001672 22 O 4.193545 5.119459 4.457839 2.926350 1.421227 23 O 3.795630 4.510417 2.929120 4.455592 2.328685 16 17 18 19 20 16 H 0.000000 17 C 2.282744 0.000000 18 H 2.767023 1.079622 0.000000 19 C 3.209526 2.332428 3.210096 0.000000 20 H 3.744037 3.073749 3.744961 1.098384 0.000000 21 H 3.959641 3.001545 3.959713 1.097923 1.860210 22 O 2.055904 2.328550 3.266296 1.449486 2.072622 23 O 3.265525 1.420826 2.055986 1.449615 2.072677 21 22 23 21 H 0.000000 22 O 2.082541 0.000000 23 O 2.082544 2.327144 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9131983 1.1097499 1.0328729 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.9397565453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_IRC_5.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) = -0.245851324984E-01 A.U. after 15 cycles NFock= 14 Conv=0.22D-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=2.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-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=3.46D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.20D-06 Max=4.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.40D-07 Max=8.82D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.77D-07 Max=1.85D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.92D-08 Max=2.67D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.11D-09 Max=5.22D-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 0.001307589 0.000176642 0.001875050 2 6 -0.047991736 -0.010494903 -0.020529988 3 6 -0.047968712 0.010487707 -0.020473739 4 6 0.001309447 -0.000172456 0.001895205 5 1 0.000627255 0.000328961 -0.000768528 6 1 0.000233919 -0.000216494 0.001034437 7 1 0.000626982 -0.000324705 -0.000763624 8 1 0.000231436 0.000215342 0.001035448 9 6 0.005234039 -0.009481072 -0.006935948 10 1 0.002085536 0.000784837 0.002466077 11 6 0.005236028 0.009518730 -0.006910466 12 1 0.002090778 -0.000784140 0.002464497 13 1 0.000001909 0.000291792 -0.000168997 14 1 0.000019194 -0.000288874 -0.000159124 15 6 0.039089681 0.020248781 0.028679663 16 1 -0.003247679 -0.002448994 -0.002303742 17 6 0.039086836 -0.020306965 0.028616285 18 1 -0.003262665 0.002450450 -0.002316945 19 6 0.003344816 0.000004717 -0.001933824 20 1 0.000287882 0.000001049 -0.000244998 21 1 0.000031537 -0.000000513 -0.000101227 22 8 0.000813703 -0.001492438 -0.002224600 23 8 0.000812224 0.001502547 -0.002230912 ------------------------------------------------------------------- Cartesian Forces: Max 0.047991736 RMS 0.012981521 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 = 0.000015273 at pt 45 Maximum DWI gradient std dev = 0.004538085 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.03073 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724888 0.769054 1.458651 2 6 0 1.027466 1.337129 0.088378 3 6 0 1.031160 -1.337267 0.085902 4 6 0 0.725978 -0.772889 1.456835 5 1 0 1.452430 1.145148 2.202614 6 1 0 -0.265197 1.153710 1.781772 7 1 0 1.452948 -1.149716 2.201014 8 1 0 -0.264053 -1.159700 1.777658 9 6 0 2.053252 0.681746 -0.695781 10 1 0 2.678821 1.266864 -1.360902 11 6 0 2.054738 -0.677879 -0.697221 12 1 0 2.681447 -1.260103 -1.363877 13 1 0 0.958140 -2.424489 0.021406 14 1 0 0.953611 2.424634 0.027342 15 6 0 -0.540599 0.739394 -0.925978 16 1 0 -0.424609 1.375612 -1.793395 17 6 0 -0.540592 -0.736742 -0.928601 18 1 0 -0.422204 -1.370951 -1.796888 19 6 0 -2.336500 -0.001419 0.375527 20 1 0 -3.378337 -0.001327 0.027371 21 1 0 -2.197934 -0.003207 1.464793 22 8 0 -1.677522 1.162852 -0.180244 23 8 0 -1.676530 -1.163476 -0.184022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513905 0.000000 3 C 2.532751 2.674399 0.000000 4 C 1.541944 2.532932 1.513644 0.000000 5 H 1.106456 2.165050 3.289425 2.182380 0.000000 6 H 1.110241 2.138271 3.280470 2.190843 1.768452 7 H 2.182396 3.290693 2.164898 1.106475 2.294864 8 H 2.190859 3.279610 2.138024 1.110276 2.905035 9 C 2.532538 1.447987 2.394183 2.917426 2.996067 10 H 3.466345 2.198254 3.404339 3.989214 3.770609 11 C 2.917173 2.394307 1.447682 2.532703 3.477821 12 H 3.989018 3.404455 2.198013 3.466649 4.473877 13 H 3.509814 3.762853 1.091579 2.200486 4.212398 14 H 2.200432 1.091718 3.763155 3.509903 2.572491 15 C 2.699776 1.960876 2.794074 3.093383 3.731607 16 H 3.502150 2.377199 3.607039 4.062499 4.420913 17 C 3.093191 2.791773 1.964752 2.701076 4.161508 18 H 4.061277 3.604090 2.378718 3.501816 5.083406 19 C 3.337496 3.631864 3.634489 3.338139 4.359915 20 H 4.413446 4.605029 4.607801 4.414077 5.420553 21 H 3.023129 3.754228 3.756076 3.023530 3.897211 22 O 2.934728 2.723875 3.695725 3.493413 3.933818 23 O 3.492828 3.693077 2.726655 2.935475 4.562473 6 7 8 9 10 6 H 0.000000 7 H 2.904059 0.000000 8 H 2.313414 1.768453 0.000000 9 C 3.425817 3.479373 3.857295 0.000000 10 H 4.307719 4.475474 4.939563 1.084475 0.000000 11 C 3.857748 2.997424 3.425488 1.359627 2.147551 12 H 4.940072 3.772247 4.307586 2.147501 2.526970 13 H 4.171205 2.573047 2.485531 3.370805 4.300885 14 H 2.485712 4.213094 4.170583 2.183981 2.498800 15 C 2.753074 4.161857 3.315522 2.604684 3.291208 16 H 3.585592 5.085057 4.382465 2.797499 3.135308 17 C 3.315988 3.733529 2.753035 2.965525 3.816535 18 H 4.382394 4.421353 3.584274 3.399100 4.094448 19 C 2.757199 4.360150 2.757286 4.569938 5.456846 20 H 3.755486 5.420778 3.755542 5.521929 6.342300 21 H 2.274732 3.896851 2.274919 4.817657 5.777575 22 O 2.417489 4.562697 3.350451 3.796830 4.514698 23 O 3.350456 3.934745 2.417290 4.192614 5.124517 11 12 13 14 15 11 C 0.000000 12 H 1.084519 0.000000 13 H 2.183942 2.498919 0.000000 14 H 3.370913 4.300953 4.849129 0.000000 15 C 2.965934 3.817241 3.626833 2.445714 0.000000 16 H 3.400821 4.096226 4.432411 2.512971 1.081960 17 C 2.606288 3.293161 2.448918 3.625020 1.476139 18 H 2.797294 3.135671 2.514257 4.430253 2.286057 19 C 4.570706 5.457986 4.105037 4.102657 2.338371 20 H 5.522776 6.343585 4.967573 4.964984 3.083878 21 H 4.818164 5.778367 4.231640 4.230002 3.002333 22 O 4.193485 5.125652 4.456051 2.925414 1.424089 23 O 3.797570 4.515901 2.928112 4.453857 2.337039 16 17 18 19 20 16 H 0.000000 17 C 2.285467 0.000000 18 H 2.746566 1.081739 0.000000 19 C 3.202461 2.338105 3.203051 0.000000 20 H 3.733049 3.083426 3.733968 1.098470 0.000000 21 H 3.957475 3.002198 3.957588 1.098046 1.859983 22 O 2.053610 2.336901 3.257226 1.448675 2.071518 23 O 3.256432 1.423677 2.053709 1.448803 2.071575 21 22 23 21 H 0.000000 22 O 2.082467 0.000000 23 O 2.082468 2.326331 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9171118 1.1131073 1.0353995 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.1312243835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_IRC_5.chk" B after Tr= 0.000010 0.000001 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) = -0.332535342797E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-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=3.59D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.17D-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=4.03D-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=1.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.09D-08 Max=1.75D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.26D-09 Max=3.47D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001061574 0.000098849 0.001563459 2 6 -0.051995027 -0.012071773 -0.023681820 3 6 -0.052011179 0.012081298 -0.023642124 4 6 0.001064545 -0.000092713 0.001588623 5 1 0.000814699 0.000421788 -0.001074232 6 1 0.000312188 -0.000238290 0.001271990 7 1 0.000815073 -0.000416209 -0.001069005 8 1 0.000309379 0.000237121 0.001273985 9 6 0.004492900 -0.007951467 -0.006699571 10 1 0.002278046 0.000896561 0.002839567 11 6 0.004504488 0.007990093 -0.006676384 12 1 0.002284578 -0.000896011 0.002838416 13 1 -0.000202673 0.000406341 -0.000265737 14 1 -0.000183813 -0.000403317 -0.000255268 15 6 0.042710577 0.020267806 0.031888586 16 1 -0.003099275 -0.002769292 -0.002025713 17 6 0.042744006 -0.020349384 0.031843113 18 1 -0.003118846 0.002772653 -0.002040190 19 6 0.004034383 0.000003794 -0.002273288 20 1 0.000345408 0.000001212 -0.000292561 21 1 0.000042572 -0.000000462 -0.000120121 22 8 0.001400861 -0.001689658 -0.002493911 23 8 0.001395537 0.001701061 -0.002497813 ------------------------------------------------------------------- Cartesian Forces: Max 0.052011179 RMS 0.014098147 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 = 0.000010981 at pt 45 Maximum DWI gradient std dev = 0.003256565 at pt 35 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 = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.28840 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725175 0.769071 1.459072 2 6 0 1.010526 1.333092 0.080462 3 6 0 1.014207 -1.333224 0.077994 4 6 0 0.726267 -0.772904 1.457265 5 1 0 1.455875 1.146896 2.197977 6 1 0 -0.263869 1.152806 1.786985 7 1 0 1.456396 -1.151441 2.196397 8 1 0 -0.262736 -1.158801 1.782881 9 6 0 2.054528 0.679432 -0.697832 10 1 0 2.687734 1.270472 -1.349638 11 6 0 2.056019 -0.675552 -0.699266 12 1 0 2.690387 -1.263709 -1.352616 13 1 0 0.956914 -2.422815 0.020198 14 1 0 0.952459 2.422972 0.026174 15 6 0 -0.526648 0.745715 -0.915439 16 1 0 -0.435735 1.364954 -1.800723 17 6 0 -0.526624 -0.743093 -0.918072 18 1 0 -0.433408 -1.360278 -1.804274 19 6 0 -2.335119 -0.001418 0.374759 20 1 0 -3.376925 -0.001322 0.026185 21 1 0 -2.197746 -0.003209 1.464307 22 8 0 -1.677109 1.162431 -0.180862 23 8 0 -1.676118 -1.163052 -0.184640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516611 0.000000 3 C 2.531908 2.666319 0.000000 4 C 1.541976 2.532115 1.516329 0.000000 5 H 1.105737 2.171836 3.292475 2.183258 0.000000 6 H 1.110399 2.137476 3.276350 2.190306 1.768182 7 H 2.183277 3.293764 2.171682 1.105755 2.298338 8 H 2.190322 3.275508 2.137204 1.110436 2.905541 9 C 2.535242 1.457036 2.394777 2.918561 2.993764 10 H 3.462931 2.205025 3.408527 3.987661 3.757435 11 C 2.918305 2.394928 1.456722 2.535417 3.474983 12 H 3.987461 3.408669 2.204781 3.463249 4.465619 13 H 3.508874 3.756772 1.092626 2.200128 4.211237 14 H 2.200055 1.092775 3.757060 3.508960 2.568759 15 C 2.684382 1.923469 2.771846 3.083135 3.712775 16 H 3.511275 2.373087 3.593338 4.066346 4.428920 17 C 3.082929 2.769556 1.927320 2.685675 4.148749 18 H 4.065202 3.590462 2.374712 3.511052 5.086583 19 C 3.336883 3.613982 3.616595 3.337528 4.360548 20 H 4.412924 4.586211 4.588974 4.413559 5.421350 21 H 3.023229 3.740820 3.742652 3.023629 3.899994 22 O 2.935146 2.705697 3.679467 3.493593 3.933790 23 O 3.493007 3.676829 2.708466 2.935902 4.563124 6 7 8 9 10 6 H 0.000000 7 H 2.904563 0.000000 8 H 2.311611 1.768181 0.000000 9 C 3.431234 3.476553 3.860408 0.000000 10 H 4.308620 4.467238 4.941590 1.084033 0.000000 11 C 3.860856 2.995143 3.430919 1.354985 2.146871 12 H 4.942091 3.759100 4.308513 2.146824 2.534184 13 H 4.170960 2.569380 2.488438 3.368124 4.302622 14 H 2.488619 4.211917 4.170349 2.186018 2.496457 15 C 2.745518 4.149119 3.313270 2.591181 3.285750 16 H 3.598081 5.088160 4.386511 2.808508 3.157288 17 C 3.313730 3.714705 2.745468 2.955407 3.817432 18 H 4.386510 4.429485 3.596859 3.402126 4.107198 19 C 2.759835 4.360791 2.759911 4.569793 5.460797 20 H 3.758131 5.421585 3.758178 5.521622 6.347475 21 H 2.276043 3.899634 2.276213 4.818991 5.780005 22 O 2.422759 4.563356 3.353334 3.798113 4.519908 23 O 3.353349 3.934732 2.422562 4.192355 5.130543 11 12 13 14 15 11 C 0.000000 12 H 1.084075 0.000000 13 H 2.185998 2.496613 0.000000 14 H 3.368228 4.302682 4.845792 0.000000 15 C 2.955825 3.818144 3.621595 2.426434 0.000000 16 H 3.403779 4.108931 4.427462 2.526665 1.084182 17 C 2.592775 3.287709 2.429547 3.619841 1.488810 18 H 2.808405 3.157756 2.527979 4.425398 2.287778 19 C 4.570566 5.461952 4.101994 4.099676 2.343797 20 H 5.522476 6.348779 4.964455 4.961932 3.093347 21 H 4.819503 5.780810 4.229872 4.228282 3.002773 22 O 4.193229 5.131685 4.453368 2.923432 1.427170 23 O 3.798861 4.521136 2.926059 4.451227 2.344939 16 17 18 19 20 16 H 0.000000 17 C 2.287181 0.000000 18 H 2.725236 1.083956 0.000000 19 C 3.194895 2.343533 3.195495 0.000000 20 H 3.722217 3.092905 3.723121 1.098573 0.000000 21 H 3.954361 3.002633 3.954509 1.098175 1.859747 22 O 2.050847 2.344806 3.247510 1.447838 2.070402 23 O 3.246704 1.426754 2.050961 1.447965 2.070460 21 22 23 21 H 0.000000 22 O 2.082392 0.000000 23 O 2.082392 2.325486 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9215025 1.1167139 1.0380570 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.3542570883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_IRC_5.chk" B after Tr= 0.000050 0.000001 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) = -0.424373103102E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-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=2.23D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.18D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.26D-05 Max=9.66D-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=3.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.91D-07 Max=5.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.48D-08 Max=7.43D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.47D-08 Max=9.57D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=2.00D-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 0.000721927 0.000016706 0.001050364 2 6 -0.053917274 -0.013173571 -0.025883069 3 6 -0.053985048 0.013204513 -0.025870357 4 6 0.000725144 -0.000008286 0.001078471 5 1 0.000994589 0.000496696 -0.001381299 6 1 0.000394630 -0.000237161 0.001473841 7 1 0.000995893 -0.000490006 -0.001376420 8 1 0.000391686 0.000236121 0.001477147 9 6 0.003444191 -0.006303230 -0.006130971 10 1 0.002362420 0.000968671 0.003128564 11 6 0.003462924 0.006341184 -0.006110249 12 1 0.002369923 -0.000968401 0.003128107 13 1 -0.000443723 0.000513976 -0.000371303 14 1 -0.000423933 -0.000510653 -0.000360612 15 6 0.044529213 0.019322283 0.033878793 16 1 -0.002738033 -0.002955670 -0.001614189 17 6 0.044606245 -0.019428880 0.033859908 18 1 -0.002760279 0.002960484 -0.001627983 19 6 0.004636733 0.000002602 -0.002534601 20 1 0.000396565 0.000001237 -0.000331708 21 1 0.000057219 -0.000000339 -0.000135981 22 8 0.002093542 -0.001821609 -0.002672742 23 8 0.002085444 0.001833334 -0.002673710 ------------------------------------------------------------------- Cartesian Forces: Max 0.053985048 RMS 0.014669755 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 = 0.000007960 at pt 45 Maximum DWI gradient std dev = 0.002424745 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 = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.54607 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725344 0.769064 1.459302 2 6 0 0.993636 1.328877 0.072183 3 6 0 0.997287 -1.328995 0.069714 4 6 0 0.726437 -0.772893 1.457504 5 1 0 1.459882 1.148843 2.192341 6 1 0 -0.262267 1.151966 1.792753 7 1 0 1.460410 -1.153362 2.190777 8 1 0 -0.261146 -1.157964 1.788664 9 6 0 2.055423 0.677673 -0.699629 10 1 0 2.696594 1.274200 -1.337696 11 6 0 2.056921 -0.673781 -0.701056 12 1 0 2.699276 -1.267437 -1.340675 13 1 0 0.954805 -2.420803 0.018626 14 1 0 0.950425 2.420974 0.024642 15 6 0 -0.512685 0.751503 -0.904689 16 1 0 -0.445026 1.354034 -1.806204 17 6 0 -0.512630 -0.748918 -0.907323 18 1 0 -0.442782 -1.349340 -1.809805 19 6 0 -2.333595 -0.001417 0.373940 20 1 0 -3.375367 -0.001318 0.024895 21 1 0 -2.197502 -0.003210 1.463779 22 8 0 -1.676536 1.161996 -0.181498 23 8 0 -1.675548 -1.162614 -0.185276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519694 0.000000 3 C 2.531157 2.657875 0.000000 4 C 1.541958 2.531392 1.519397 0.000000 5 H 1.105045 2.178271 3.295333 2.184262 0.000000 6 H 1.110487 2.137510 3.272691 2.189751 1.767902 7 H 2.184284 3.296638 2.178127 1.105062 2.302206 8 H 2.189766 3.271874 2.137216 1.110525 2.906243 9 C 2.537409 1.465317 2.395466 2.919515 2.990010 10 H 3.458929 2.211519 3.412488 3.985631 3.742504 11 C 2.919254 2.395644 1.464997 2.537595 3.471334 12 H 3.985425 3.412656 2.211280 3.459259 4.456087 13 H 3.507627 3.750263 1.093827 2.199575 4.209812 14 H 2.199482 1.093986 3.750533 3.507713 2.564524 15 C 2.668610 1.885906 2.749173 3.072322 3.693304 16 H 3.517881 2.366161 3.577427 4.067915 4.433863 17 C 3.072094 2.746907 1.889693 2.669881 4.135241 18 H 4.066843 3.574636 2.367870 3.517765 5.087064 19 C 3.335980 3.595999 3.598582 3.336627 4.361210 20 H 4.412125 4.567258 4.569993 4.412765 5.422207 21 H 3.023153 3.727513 3.729316 3.023552 3.903137 22 O 2.935243 2.687382 3.662987 3.493480 3.933497 23 O 3.492892 3.660376 2.690120 2.936007 4.563640 6 7 8 9 10 6 H 0.000000 7 H 2.905267 0.000000 8 H 2.309934 1.767900 0.000000 9 C 3.436366 3.472920 3.863632 0.000000 10 H 4.309236 4.457727 4.943458 1.083547 0.000000 11 C 3.864074 2.991408 3.436069 1.351456 2.146887 12 H 4.943948 3.744190 4.309158 2.146844 2.541640 13 H 4.170548 2.565206 2.491252 3.365680 4.304240 14 H 2.491430 4.210475 4.169949 2.187393 2.494025 15 C 2.738480 4.135641 3.311115 2.577340 3.280271 16 H 3.609255 5.088573 4.389422 2.816775 3.177365 17 C 3.311563 3.695224 2.738413 2.945029 3.818029 18 H 4.389480 4.434547 3.608129 3.403278 4.118438 19 C 2.762919 4.361462 2.762986 4.569157 5.464404 20 H 3.761220 5.422452 3.761261 5.520820 6.352347 21 H 2.277671 3.902780 2.277824 4.819887 5.782060 22 O 2.428564 4.563880 3.356647 3.798756 4.524782 23 O 3.356671 3.934456 2.428372 4.191820 5.136318 11 12 13 14 15 11 C 0.000000 12 H 1.083587 0.000000 13 H 2.187392 2.494220 0.000000 14 H 3.365781 4.304294 4.841783 0.000000 15 C 2.945467 3.818756 3.615185 2.406550 0.000000 16 H 3.404868 4.120129 4.420286 2.537251 1.086440 17 C 2.578911 3.282224 2.409553 3.613489 1.500423 18 H 2.816775 3.177943 2.538591 4.418313 2.288594 19 C 4.569937 5.465575 4.097957 4.095703 2.348935 20 H 5.521681 6.353671 4.960276 4.957820 3.102550 21 H 4.820403 5.782877 4.227323 4.225781 3.002972 22 O 4.192698 5.137467 4.449770 2.920350 1.430405 23 O 3.799514 4.526038 2.922905 4.447685 2.352371 16 17 18 19 20 16 H 0.000000 17 C 2.288005 0.000000 18 H 2.703378 1.086213 0.000000 19 C 3.187001 2.348682 3.187603 0.000000 20 H 3.711712 3.102129 3.712592 1.098691 0.000000 21 H 3.950453 3.002832 3.950628 1.098305 1.859505 22 O 2.047722 2.352252 3.237335 1.446986 2.069281 23 O 3.236528 1.429991 2.047845 1.447110 2.069340 21 22 23 21 H 0.000000 22 O 2.082318 0.000000 23 O 2.082315 2.324613 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9263749 1.1205722 1.0408504 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6093549161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_IRC_5.chk" B after Tr= 0.000092 0.000001 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) = -0.518422968471E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-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=3.86D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.74D-08 Max=5.56D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.06D-08 Max=7.91D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=1.56D-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 0.000356166 -0.000057786 0.000414977 2 6 -0.054307613 -0.013812506 -0.027188239 3 6 -0.054436595 0.013868388 -0.027210874 4 6 0.000358537 0.000068789 0.000443472 5 1 0.001158563 0.000549449 -0.001671467 6 1 0.000477996 -0.000216139 0.001634616 7 1 0.001161041 -0.000541945 -0.001667665 8 1 0.000475120 0.000215344 0.001639488 9 6 0.002282013 -0.004841968 -0.005403662 10 1 0.002366083 0.001008096 0.003349372 11 6 0.002304215 0.004878463 -0.005385063 12 1 0.002374156 -0.001008256 0.003349822 13 1 -0.000691540 0.000602438 -0.000476065 14 1 -0.000671129 -0.000598488 -0.000465300 15 6 0.044930045 0.017854836 0.034879052 16 1 -0.002261845 -0.003028628 -0.001165762 17 6 0.045055197 -0.017987260 0.034893114 18 1 -0.002284678 0.003034084 -0.001177185 19 6 0.005154194 0.000001235 -0.002723542 20 1 0.000442103 0.000001115 -0.000363855 21 1 0.000074867 -0.000000157 -0.000148951 22 8 0.002846172 -0.001898309 -0.002779282 23 8 0.002836931 0.001909206 -0.002777000 ------------------------------------------------------------------- Cartesian Forces: Max 0.054436595 RMS 0.014829609 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 = 0.000006224 at pt 45 Maximum DWI gradient std dev = 0.001904845 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 = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.80375 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725401 0.769035 1.459323 2 6 0 0.976809 1.324528 0.063621 3 6 0 0.980410 -1.324625 0.061139 4 6 0 0.726494 -0.772860 1.457534 5 1 0 1.464466 1.150946 2.185680 6 1 0 -0.260362 1.151234 1.799046 7 1 0 1.465006 -1.155436 2.184127 8 1 0 -0.259251 -1.157234 1.794978 9 6 0 2.055952 0.676334 -0.701186 10 1 0 2.705357 1.278028 -1.325038 11 6 0 2.057456 -0.672431 -0.702608 12 1 0 2.708070 -1.271266 -1.328014 13 1 0 0.951799 -2.418500 0.016676 14 1 0 0.947495 2.418688 0.022733 15 6 0 -0.498774 0.756791 -0.893759 16 1 0 -0.452458 1.342979 -1.810004 17 6 0 -0.498672 -0.754251 -0.896383 18 1 0 -0.450297 -1.338266 -1.813644 19 6 0 -2.331922 -0.001417 0.373072 20 1 0 -3.373650 -0.001314 0.023496 21 1 0 -2.197187 -0.003210 1.463209 22 8 0 -1.675783 1.161548 -0.182152 23 8 0 -1.674797 -1.162164 -0.185929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523077 0.000000 3 C 2.530486 2.649157 0.000000 4 C 1.541896 2.530748 1.522772 0.000000 5 H 1.104386 2.184279 3.297945 2.185367 0.000000 6 H 1.110503 2.138299 3.269513 2.189213 1.767631 7 H 2.185393 3.299258 2.184156 1.104401 2.306382 8 H 2.189227 3.268728 2.137984 1.110543 2.907154 9 C 2.539047 1.472968 2.396199 2.920221 2.984812 10 H 3.454269 2.217751 3.416246 3.983058 3.725735 11 C 2.919955 2.396404 1.472649 2.539243 3.466777 12 H 3.982845 3.416440 2.217522 3.454610 4.445189 13 H 3.506118 3.743406 1.095151 2.198854 4.208129 14 H 2.198744 1.095316 3.743655 3.506205 2.559838 15 C 2.652499 1.848309 2.726189 3.060995 3.673229 16 H 3.522111 2.356612 3.559551 4.067371 4.435873 17 C 3.060736 2.723963 1.851987 2.653733 4.121019 18 H 4.066362 3.556856 2.358372 3.522091 5.084986 19 C 3.334781 3.577931 3.580464 3.335430 4.361887 20 H 4.411038 4.548182 4.550868 4.411681 5.423109 21 H 3.022896 3.714295 3.716054 3.023294 3.906629 22 O 2.934995 2.668935 3.646315 3.493057 3.932927 23 O 3.492469 3.643752 2.671621 2.935767 4.563988 6 7 8 9 10 6 H 0.000000 7 H 2.906185 0.000000 8 H 2.308472 1.767627 0.000000 9 C 3.441221 3.468375 3.866907 0.000000 10 H 4.309463 4.446848 4.945089 1.083031 0.000000 11 C 3.867338 2.986222 3.440944 1.348767 2.147438 12 H 4.945564 3.727433 4.309417 2.147398 2.549298 13 H 4.170033 2.560577 2.493950 3.363402 4.305750 14 H 2.494123 4.208777 4.169450 2.188271 2.491520 15 C 2.731963 4.121459 3.309104 2.563236 3.274774 16 H 3.619242 5.086436 4.391389 2.822413 3.195498 17 C 3.309532 3.675122 2.731875 2.934412 3.818338 18 H 4.391493 4.436664 3.618207 3.402566 4.128182 19 C 2.766472 4.362149 2.766531 4.568021 5.467609 20 H 3.764771 5.423368 3.764808 5.519506 6.356854 21 H 2.279653 3.906278 2.279789 4.820329 5.783670 22 O 2.434886 4.564236 3.360411 3.798773 4.529255 23 O 3.360441 3.933901 2.434705 4.190949 5.141776 11 12 13 14 15 11 C 0.000000 12 H 1.083068 0.000000 13 H 2.188287 2.491752 0.000000 14 H 3.363503 4.305799 4.837193 0.000000 15 C 2.934881 3.819089 3.607704 2.386116 0.000000 16 H 3.404097 4.129835 4.411057 2.544788 1.088700 17 C 2.564767 3.276706 2.388988 3.606067 1.511045 18 H 2.822510 3.196187 2.546145 4.409173 2.288624 19 C 4.568806 5.468796 4.092936 4.090749 2.353757 20 H 5.520374 6.358198 4.955032 4.952647 3.111430 21 H 4.820851 5.784500 4.224002 4.222510 3.002916 22 O 4.191829 5.142933 4.445274 2.916156 1.433724 23 O 3.799540 4.530539 2.918635 4.443249 2.359331 16 17 18 19 20 16 H 0.000000 17 C 2.288059 0.000000 18 H 2.681248 1.088476 0.000000 19 C 3.178932 2.353525 3.179529 0.000000 20 H 3.701650 3.111044 3.702501 1.098818 0.000000 21 H 3.945913 3.002780 3.946107 1.098433 1.859258 22 O 2.044344 2.359238 3.226864 1.446126 2.068162 23 O 3.226062 1.433321 2.044472 1.446247 2.068220 21 22 23 21 H 0.000000 22 O 2.082243 0.000000 23 O 2.082240 2.323716 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9317152 1.1246819 1.0437809 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.8962261704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_IRC_5.chk" B after Tr= 0.000135 0.000001 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) = -0.612389065588E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-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=9.89D-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=1.09D-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=8.26D-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 0.000007289 -0.000119232 -0.000279847 2 6 -0.053452929 -0.013995876 -0.027638993 3 6 -0.053650140 0.014079337 -0.027703317 4 6 0.000007568 0.000133093 -0.000253764 5 1 0.001300850 0.000578540 -0.001931694 6 1 0.000559462 -0.000179352 0.001752190 7 1 0.001304695 -0.000570578 -0.001929740 8 1 0.000556864 0.000178884 0.001758807 9 6 0.001110151 -0.003649972 -0.004607024 10 1 0.002307839 0.001020317 0.003510835 11 6 0.001131633 0.003684708 -0.004590257 12 1 0.002316003 -0.001021076 0.003512368 13 1 -0.000924880 0.000664056 -0.000572688 14 1 -0.000903940 -0.000659113 -0.000561851 15 6 0.044132186 0.016101229 0.035004273 16 1 -0.001741460 -0.003010053 -0.000739023 17 6 0.044307831 -0.016259439 0.035055983 18 1 -0.001762945 0.003015159 -0.000746792 19 6 0.005588802 -0.000000320 -0.002846791 20 1 0.000482332 0.000000847 -0.000389950 21 1 0.000094845 0.000000074 -0.000159207 22 8 0.003618256 -0.001925321 -0.002824661 23 8 0.003609689 0.001934086 -0.002818857 ------------------------------------------------------------------- Cartesian Forces: Max 0.053650140 RMS 0.014643219 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= -0.0010564524 Current lowest Hessian eigenvalue = 0.0006211149 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005342 at pt 67 Maximum DWI gradient std dev = 0.001579302 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 = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 2.06144 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725354 0.768988 1.459120 2 6 0 0.960052 1.320094 0.054851 3 6 0 0.963579 -1.320160 0.052342 4 6 0 0.726447 -0.772809 1.457338 5 1 0 1.469652 1.153163 2.177959 6 1 0 -0.258117 1.150649 1.805847 7 1 0 1.470209 -1.157623 2.176409 8 1 0 -0.257015 -1.156651 1.801808 9 6 0 2.056123 0.675308 -0.702518 10 1 0 2.714005 1.281948 -1.311591 11 6 0 2.057633 -0.671395 -0.703935 12 1 0 2.716749 -1.275190 -1.314559 13 1 0 0.947891 -2.415961 0.014342 14 1 0 0.943669 2.416171 0.020440 15 6 0 -0.484974 0.761613 -0.882676 16 1 0 -0.458083 1.331862 -1.812328 17 6 0 -0.484808 -0.759127 -0.885277 18 1 0 -0.455998 -1.327132 -1.815992 19 6 0 -2.330086 -0.001418 0.372154 20 1 0 -3.371753 -0.001312 0.021977 21 1 0 -2.196786 -0.003209 1.462592 22 8 0 -1.674831 1.161090 -0.182826 23 8 0 -1.673846 -1.161705 -0.186601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526687 0.000000 3 C 2.529885 2.640257 0.000000 4 C 1.541798 2.530174 1.526382 0.000000 5 H 1.103766 2.189782 3.300256 2.186553 0.000000 6 H 1.110451 2.139775 3.266837 2.188724 1.767388 7 H 2.186582 3.301567 2.189693 1.103778 2.310786 8 H 2.188737 3.266095 2.139443 1.110492 2.908283 9 C 2.540158 1.480110 2.396948 2.920626 2.978161 10 H 3.448870 2.223729 3.419835 3.979872 3.707015 11 C 2.920355 2.397178 1.479799 2.540363 3.461220 12 H 3.979649 3.420053 2.223521 3.449218 4.432813 13 H 3.504398 3.736294 1.096572 2.198005 4.206200 14 H 2.197880 1.096739 3.736520 3.504490 2.554748 15 C 2.636088 1.810790 2.703025 3.049206 3.652583 16 H 3.524163 2.344697 3.539962 4.064906 4.435142 17 C 3.048906 2.700856 1.814308 2.637266 4.106116 18 H 4.063948 3.537380 2.346469 3.524222 5.080515 19 C 3.333277 3.559787 3.562245 3.333926 4.362568 20 H 4.409652 4.528988 4.531598 4.410296 5.424046 21 H 3.022450 3.701148 3.702846 3.022846 3.910462 22 O 2.934386 2.650355 3.629478 3.492311 3.932065 23 O 3.491724 3.626988 2.652963 2.935163 4.564136 6 7 8 9 10 6 H 0.000000 7 H 2.907327 0.000000 8 H 2.307304 1.767380 0.000000 9 C 3.445802 3.462824 3.870185 0.000000 10 H 4.309197 4.434487 4.946411 1.082493 0.000000 11 C 3.870601 2.979574 3.445550 1.346704 2.148399 12 H 4.946863 3.708711 4.309184 2.148363 2.557141 13 H 4.169491 2.555536 2.496537 3.361251 4.307178 14 H 2.496701 4.206833 4.168929 2.188795 2.488948 15 C 2.725981 4.106606 3.307289 2.548937 3.269279 16 H 3.628225 5.081915 4.392619 2.825592 3.211756 17 C 3.307686 3.654424 2.725865 2.923583 3.818395 18 H 4.392752 4.436019 3.627276 3.400050 4.136501 19 C 2.770521 4.362842 2.770577 4.566367 5.470364 20 H 3.768810 5.424318 3.768845 5.517657 6.360944 21 H 2.282028 3.910123 2.282149 4.820303 5.784772 22 O 2.441722 4.564394 3.364654 3.798167 4.533277 23 O 3.364687 3.933054 2.441558 4.189684 5.146871 11 12 13 14 15 11 C 0.000000 12 H 1.082527 0.000000 13 H 2.188826 2.489215 0.000000 14 H 3.361353 4.307224 4.832138 0.000000 15 C 2.924091 3.819178 3.599267 2.365206 0.000000 16 H 3.401529 4.138121 4.399961 2.549445 1.090944 17 C 2.550409 3.271173 2.367919 3.597692 1.520743 18 H 2.825775 3.212547 2.550799 4.398166 2.287962 19 C 4.567156 5.471566 4.086953 4.084838 2.358231 20 H 5.518531 6.362306 4.948729 4.946421 3.119927 21 H 4.820829 5.785613 4.219928 4.218490 3.002588 22 O 4.190565 5.148034 4.439915 2.910856 1.437056 23 O 3.798944 4.534588 2.913253 4.437955 2.365817 16 17 18 19 20 16 H 0.000000 17 C 2.287438 0.000000 18 H 2.658997 1.090728 0.000000 19 C 3.170803 2.358030 3.171389 0.000000 20 H 3.692086 3.119590 3.692906 1.098951 0.000000 21 H 3.940888 3.002461 3.941094 1.098556 1.859011 22 O 2.040812 2.365761 3.216214 1.445264 2.067043 23 O 3.215422 1.436673 2.040940 1.445381 2.067100 21 22 23 21 H 0.000000 22 O 2.082170 0.000000 23 O 2.082166 2.322799 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9375017 1.1290445 1.0468492 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.2143707231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_IRC_5.chk" B after Tr= 0.000178 0.000001 0.000155 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) = -0.704263680053E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-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=9.86D-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=2.95D-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=3.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.08D-09 Max=7.42D-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 -0.000295728 -0.000165098 -0.000983184 2 6 -0.051476357 -0.013720912 -0.027256432 3 6 -0.051745641 0.013833552 -0.027366395 4 6 -0.000298889 0.000182089 -0.000962380 5 1 0.001416992 0.000583524 -0.002151815 6 1 0.000636552 -0.000131006 0.001825745 7 1 0.001422341 -0.000575496 -0.002152503 8 1 0.000634436 0.000130916 0.001834202 9 6 -0.000015315 -0.002713555 -0.003783269 10 1 0.002200200 0.001008957 0.003615919 11 6 0.000001060 0.002746516 -0.003768285 12 1 0.002207888 -0.001010507 0.003618669 13 1 -0.001128606 0.000693711 -0.000655124 14 1 -0.001107104 -0.000687435 -0.000644141 15 6 0.042242304 0.014174753 0.034291083 16 1 -0.001227175 -0.002919155 -0.000368073 17 6 0.042468309 -0.014357570 0.034383327 18 1 -0.001245722 0.002922871 -0.000371343 19 6 0.005939858 -0.000002143 -0.002909841 20 1 0.000517041 0.000000434 -0.000410366 21 1 0.000116539 0.000000347 -0.000166874 22 8 0.004371553 -0.001904557 -0.002814278 23 8 0.004365465 0.001909764 -0.002804642 ------------------------------------------------------------------- Cartesian Forces: Max 0.051745641 RMS 0.014135546 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 = 0.000005088 at pt 29 Maximum DWI gradient std dev = 0.001387314 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 = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.31912 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725215 0.768926 1.458678 2 6 0 0.943370 1.315625 0.045943 3 6 0 0.946794 -1.315649 0.043389 4 6 0 0.726306 -0.772741 1.456901 5 1 0 1.475484 1.155456 2.169115 6 1 0 -0.255482 1.150248 1.813166 7 1 0 1.476066 -1.159884 2.167555 8 1 0 -0.254387 -1.156249 1.809164 9 6 0 2.055937 0.674514 -0.703634 10 1 0 2.722544 1.285963 -1.297232 11 6 0 2.057451 -0.670590 -0.705046 12 1 0 2.725316 -1.279213 -1.300187 13 1 0 0.943076 -2.413250 0.011611 14 1 0 0.938940 2.413488 0.017753 15 6 0 -0.471348 0.765994 -0.871468 16 1 0 -0.461996 1.320696 -1.813395 17 6 0 -0.471099 -0.763572 -0.874031 18 1 0 -0.459976 -1.315956 -1.817065 19 6 0 -2.328064 -0.001419 0.371184 20 1 0 -3.369644 -0.001311 0.020320 21 1 0 -2.196278 -0.003207 1.461922 22 8 0 -1.673652 1.160623 -0.183520 23 8 0 -1.672669 -1.161237 -0.187292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530454 0.000000 3 C 2.529346 2.631278 0.000000 4 C 1.541668 2.529662 1.530157 0.000000 5 H 1.103191 2.194689 3.302209 2.187798 0.000000 6 H 1.110331 2.141885 3.264694 2.188314 1.767193 7 H 2.187829 3.303506 2.194646 1.103200 2.315341 8 H 2.188324 3.264005 2.141543 1.110372 2.909639 9 C 2.540733 1.486841 2.397705 2.920681 2.970003 10 H 3.442628 2.229453 3.423294 3.975988 3.686157 11 C 2.920404 2.397960 1.486545 2.540944 3.454552 12 H 3.975753 3.423534 2.229275 3.442977 4.418795 13 H 3.502529 3.729033 1.098067 2.197072 4.204039 14 H 2.196935 1.098233 3.729233 3.502629 2.549291 15 C 2.619418 1.773461 2.679800 3.037002 3.631388 16 H 3.524256 2.330712 3.518900 4.060711 4.431876 17 C 3.036651 2.677711 1.776758 2.620516 4.090549 18 H 4.059791 3.516448 2.332444 3.524373 5.073807 19 C 3.331454 3.541562 3.543917 3.332100 4.363243 20 H 4.407948 4.509664 4.512168 4.408591 5.425006 21 H 3.021807 3.688048 3.689667 3.022201 3.914646 22 O 2.933395 2.631631 3.612500 3.491228 3.930900 23 O 3.490644 3.610111 2.634131 2.934175 4.564054 6 7 8 9 10 6 H 0.000000 7 H 2.908704 0.000000 8 H 2.306501 1.767180 0.000000 9 C 3.450110 3.456153 3.873428 0.000000 10 H 4.308321 4.420478 4.947344 1.081940 0.000000 11 C 3.873822 2.971406 3.449886 1.345106 2.149682 12 H 4.947768 3.687832 4.308342 2.149650 2.565179 13 H 4.169012 2.550118 2.499033 3.359214 4.308567 14 H 2.499185 4.204657 4.168478 2.189089 2.486311 15 C 2.720571 4.091098 3.305734 2.534503 3.263831 16 H 3.636433 5.075168 4.393324 2.826501 3.226287 17 C 3.306089 3.633147 2.720421 2.912566 3.818252 18 H 4.393468 4.432812 3.635562 3.395810 4.143507 19 C 2.775111 4.363530 2.775167 4.564163 5.472623 20 H 3.773379 5.425294 3.773416 5.515231 6.364572 21 H 2.284845 3.914323 2.284955 4.819779 5.785300 22 O 2.449096 4.564322 3.369422 3.796927 4.536806 23 O 3.369453 3.931900 2.448956 4.187970 5.151568 11 12 13 14 15 11 C 0.000000 12 H 1.081970 0.000000 13 H 2.189130 2.486610 0.000000 14 H 3.359321 4.308613 4.826743 0.000000 15 C 2.913124 3.819075 3.589988 2.343899 0.000000 16 H 3.397245 4.145102 4.387166 2.551454 1.093165 17 C 2.535896 3.265664 2.346420 3.588481 1.529568 18 H 2.826752 3.227166 2.552776 4.385462 2.286657 19 C 4.564954 5.473837 4.080022 4.077990 2.362308 20 H 5.516108 6.365949 4.941364 4.939145 3.127964 21 H 4.820307 5.786149 4.215122 4.213743 3.001960 22 O 4.188850 5.152734 4.433724 2.904448 1.440326 23 O 3.797710 4.538141 2.906754 4.431840 2.371810 16 17 18 19 20 16 H 0.000000 17 C 2.286189 0.000000 18 H 2.636656 1.092962 0.000000 19 C 3.162686 2.362151 3.163257 0.000000 20 H 3.683019 3.127694 3.683808 1.099088 0.000000 21 H 3.935500 3.001845 3.935710 1.098672 1.858766 22 O 2.037211 2.371807 3.205452 1.444400 2.065921 23 O 3.204673 1.439971 2.037332 1.444513 2.065975 21 22 23 21 H 0.000000 22 O 2.082095 0.000000 23 O 2.082092 2.321863 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9437118 1.1336677 1.0500589 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.5635277245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_IRC_5.chk" B after Tr= 0.000222 0.000001 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) = -0.792113296453E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-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=3.40D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.13D-09 Max=6.32D-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 -0.000530512 -0.000193674 -0.001652025 2 6 -0.048401276 -0.012973594 -0.026041277 3 6 -0.048741823 0.013115418 -0.026197528 4 6 -0.000538510 0.000214084 -0.001639273 5 1 0.001502990 0.000564118 -0.002322054 6 1 0.000706880 -0.000074996 0.001854605 7 1 0.001509919 -0.000556438 -0.002326179 8 1 0.000705446 0.000075309 0.001864899 9 6 -0.001060253 -0.001987612 -0.002948950 10 1 0.002051247 0.000975616 0.003662719 11 6 -0.001053402 0.002018944 -0.002936033 12 1 0.002057798 -0.000978176 0.003666760 13 1 -0.001291284 0.000687734 -0.000717963 14 1 -0.001269146 -0.000679887 -0.000706738 15 6 0.039292340 0.012120636 0.032722252 16 1 -0.000754502 -0.002770594 -0.000072041 17 6 0.039564776 -0.012325140 0.032855222 18 1 -0.000768984 0.002771960 -0.000070424 19 6 0.006201527 -0.000004361 -0.002915562 20 1 0.000545399 -0.000000116 -0.000424840 21 1 0.000139436 0.000000652 -0.000171903 22 8 0.005066951 -0.001834683 -0.002748762 23 8 0.005064980 0.001834800 -0.002734905 ------------------------------------------------------------------- Cartesian Forces: Max 0.048741823 RMS 0.013307197 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 = 0.000005222 at pt 29 Maximum DWI gradient std dev = 0.001307899 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 = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.57682 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724997 0.768853 1.457974 2 6 0 0.926763 1.311183 0.036965 3 6 0 0.930054 -1.311151 0.034348 4 6 0 0.726083 -0.772660 1.456200 5 1 0 1.482047 1.157784 2.159035 6 1 0 -0.252380 1.150068 1.821049 7 1 0 1.482662 -1.162181 2.157449 8 1 0 -0.251290 -1.156067 1.817094 9 6 0 2.055381 0.673894 -0.704529 10 1 0 2.731006 1.290092 -1.281767 11 6 0 2.056895 -0.669958 -0.705937 12 1 0 2.733803 -1.283356 -1.284702 13 1 0 0.937322 -2.410438 0.008463 14 1 0 0.933281 2.410713 0.014655 15 6 0 -0.457966 0.769942 -0.860160 16 1 0 -0.464315 1.309436 -1.813430 17 6 0 -0.457613 -0.767597 -0.862669 18 1 0 -0.462347 -1.304698 -1.817086 19 6 0 -2.325818 -0.001421 0.370151 20 1 0 -3.367277 -0.001313 0.018493 21 1 0 -2.195632 -0.003204 1.461189 22 8 0 -1.672213 1.160148 -0.184240 23 8 0 -1.671230 -1.160762 -0.188008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534307 0.000000 3 C 2.528869 2.622338 0.000000 4 C 1.541514 2.529210 1.534028 0.000000 5 H 1.102669 2.198875 3.303730 2.189080 0.000000 6 H 1.110141 2.144596 3.263135 2.188010 1.767069 7 H 2.189113 3.304997 2.198892 1.102673 2.319966 8 H 2.188018 3.262513 2.144251 1.110182 2.911235 9 C 2.540740 1.493228 2.398479 2.920326 2.960213 10 H 3.435396 2.234903 3.426668 3.971288 3.662857 11 C 2.920042 2.398755 1.492957 2.540954 3.446615 12 H 3.971038 3.426927 2.234765 3.435738 4.402883 13 H 3.500579 3.721745 1.099615 2.196106 4.201653 14 H 2.195964 1.099776 3.721918 3.500692 2.543490 15 C 2.602527 1.736448 2.656632 3.024420 3.609655 16 H 3.522610 2.314966 3.496574 4.054954 4.426263 17 C 3.024008 2.654649 1.739457 2.603520 4.074317 18 H 4.054062 3.494276 2.316599 3.522759 5.064980 19 C 3.329287 3.523240 3.525459 3.329927 4.363908 20 H 4.405901 4.490186 4.492548 4.406538 5.425990 21 H 3.020953 3.674967 3.676482 3.021342 3.919210 22 O 2.931995 2.612743 3.595400 3.489788 3.929415 23 O 3.489208 3.593146 2.615098 2.932773 4.563707 6 7 8 9 10 6 H 0.000000 7 H 2.910332 0.000000 8 H 2.306139 1.767051 0.000000 9 C 3.454135 3.448202 3.876606 0.000000 10 H 4.306700 4.404568 4.947801 1.081376 0.000000 11 C 3.876971 2.961589 3.453941 1.343854 2.151233 12 H 4.948185 3.664484 4.306754 2.151205 2.573451 13 H 4.168700 2.544343 2.501478 3.357308 4.309980 14 H 2.501615 4.202257 4.168204 2.189264 2.483609 15 C 2.715813 4.074936 3.304530 2.519992 3.258505 16 H 3.644139 5.066310 4.393722 2.825322 3.239308 17 C 3.304829 3.611298 2.715623 2.901386 3.817986 18 H 4.393858 4.427222 3.643337 3.389920 4.149338 19 C 2.780319 4.364209 2.780381 4.561347 5.474332 20 H 3.778553 5.426293 3.778597 5.512158 6.367689 21 H 2.288179 3.918910 2.288281 4.818704 5.785170 22 O 2.457074 4.563985 3.374791 3.795011 4.539801 23 O 3.374815 3.930420 2.456967 4.185736 5.155840 11 12 13 14 15 11 C 0.000000 12 H 1.081402 0.000000 13 H 2.189311 2.483936 0.000000 14 H 3.357424 4.310029 4.821157 0.000000 15 C 2.902004 3.818856 3.579965 2.322283 0.000000 16 H 3.391319 4.150913 4.372796 2.551074 1.095362 17 C 2.521279 3.260254 2.324573 3.578538 1.537541 18 H 2.825620 3.240257 2.552325 4.371193 2.284700 19 C 4.562135 5.475551 4.072132 4.070195 2.365911 20 H 5.513033 6.369076 4.932905 4.930790 3.135435 21 H 4.819231 5.786021 4.209583 4.208272 3.000983 22 O 4.186611 5.157006 4.426725 2.896908 1.443442 23 O 3.795795 4.541154 2.899109 4.424928 2.377271 16 17 18 19 20 16 H 0.000000 17 C 2.284307 0.000000 18 H 2.614137 1.095177 0.000000 19 C 3.154610 2.365810 3.155164 0.000000 20 H 3.674397 3.135248 3.675157 1.099227 0.000000 21 H 3.929836 3.000887 3.930045 1.098779 1.858528 22 O 2.033609 2.377334 3.194593 1.443534 2.064784 23 O 3.193826 1.443126 2.033718 1.443641 2.064834 21 22 23 21 H 0.000000 22 O 2.082016 0.000000 23 O 2.082016 2.320914 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9503273 1.1385705 1.0534191 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9440467333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_IRC_5.chk" B after Tr= 0.000267 0.000001 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) = -0.873953631635E-01 A.U. after 12 cycles NFock= 11 Conv=0.61D-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=5.30D-09 Max=5.01D-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 -0.000675914 -0.000202668 -0.002246964 2 6 -0.044192030 -0.011731317 -0.023979054 3 6 -0.044595986 0.011899733 -0.024177441 4 6 -0.000690093 0.000226821 -0.002244760 5 1 0.001554306 0.000519524 -0.002431112 6 1 0.000767934 -0.000014943 0.001837164 7 1 0.001562796 -0.000512611 -0.002439413 8 1 0.000767375 0.000015664 0.001849173 9 6 -0.001997429 -0.001423428 -0.002106205 10 1 0.001865773 0.000919511 0.003644562 11 6 -0.002004406 0.001453367 -0.002095990 12 1 0.001870430 -0.000923312 0.003649886 13 1 -0.001403208 0.000643149 -0.000755891 14 1 -0.001380416 -0.000633675 -0.000744372 15 6 0.035267882 0.009949792 0.030242931 16 1 -0.000348622 -0.002573547 0.000138883 17 6 0.035576823 -0.010170329 0.030412589 18 1 -0.000358459 0.002571788 0.000145290 19 6 0.006360109 -0.000007114 -0.002862819 20 1 0.000565783 -0.000000796 -0.000432368 21 1 0.000163112 0.000000977 -0.000174028 22 8 0.005660393 -0.001710759 -0.002624309 23 8 0.005663848 0.001704171 -0.002605751 ------------------------------------------------------------------- Cartesian Forces: Max 0.044595986 RMS 0.012144548 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 = 0.000005559 at pt 19 Maximum DWI gradient std dev = 0.001351565 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.83451 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724718 0.768773 1.456977 2 6 0 0.910237 1.306847 0.027988 3 6 0 0.913357 -1.306744 0.025285 4 6 0 0.725798 -0.772569 1.455202 5 1 0 1.489494 1.160099 2.147522 6 1 0 -0.248690 1.150159 1.829603 7 1 0 1.490153 -1.164467 2.145887 8 1 0 -0.247600 -1.156154 1.825709 9 6 0 2.054416 0.673405 -0.705184 10 1 0 2.739459 1.294366 -1.264883 11 6 0 2.055924 -0.669458 -0.706588 12 1 0 2.742273 -1.287650 -1.267791 13 1 0 0.930546 -2.407615 0.004863 14 1 0 0.926615 2.407939 0.011109 15 6 0 -0.444928 0.773442 -0.848789 16 1 0 -0.465163 1.297969 -1.812661 17 6 0 -0.444447 -0.771186 -0.851224 18 1 0 -0.463230 -1.293248 -1.816279 19 6 0 -2.323287 -0.001424 0.369038 20 1 0 -3.364579 -0.001319 0.016451 21 1 0 -2.194803 -0.003199 1.460373 22 8 0 -1.670462 1.159667 -0.184992 23 8 0 -1.669476 -1.160285 -0.188753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538165 0.000000 3 C 2.528457 2.613594 0.000000 4 C 1.541343 2.528819 1.537916 0.000000 5 H 1.102212 2.202158 3.304715 2.190376 0.000000 6 H 1.109877 2.147900 3.262252 2.187849 1.767047 7 H 2.190412 3.305933 2.202246 1.102211 2.324567 8 H 2.187855 3.261711 2.147563 1.109918 2.913090 9 C 2.540105 1.499312 2.399289 2.919475 2.948549 10 H 3.426946 2.240028 3.430008 3.965591 3.636613 11 C 2.919183 2.399580 1.499076 2.540316 3.437160 12 H 3.965320 3.430279 2.239943 3.427269 4.384667 13 H 3.498634 3.714590 1.101195 2.195173 4.199048 14 H 2.195032 1.101343 3.714734 3.498766 2.537360 15 C 2.585470 1.699920 2.633651 3.011499 3.587391 16 H 3.519432 2.297780 3.473168 4.047770 4.418455 17 C 3.011016 2.631806 1.702563 2.586325 4.057397 18 H 4.046895 3.471056 2.299246 3.519586 5.054084 19 C 3.326733 3.504791 3.506835 3.327361 4.364567 20 H 4.403466 4.470512 4.472689 4.404091 5.427005 21 H 3.019860 3.661860 3.663245 3.020243 3.924217 22 O 2.930145 2.593651 3.578200 3.487955 3.927587 23 O 3.487386 3.576120 2.595822 2.930913 4.563054 6 7 8 9 10 6 H 0.000000 7 H 2.912233 0.000000 8 H 2.306317 1.767023 0.000000 9 C 3.457851 3.438716 3.879688 0.000000 10 H 4.304146 4.386340 4.947659 1.080805 0.000000 11 C 3.880015 2.949872 3.457691 1.342865 2.153025 12 H 4.947991 3.638156 4.304228 2.153001 2.582019 13 H 4.168697 2.538220 2.503930 3.355583 4.311506 14 H 2.504051 4.199635 4.168251 2.189433 2.480848 15 C 2.711864 4.058093 3.303819 2.505464 3.253431 16 H 3.651684 5.055389 4.394063 2.822209 3.251104 17 C 3.304046 3.588875 2.711627 2.890067 3.817706 18 H 4.394169 4.419395 3.650941 3.382425 4.154155 19 C 2.786278 4.364881 2.786354 4.557810 5.475415 20 H 3.784467 5.427323 3.784523 5.508313 6.370235 21 H 2.292143 3.923949 2.292242 4.816979 5.784258 22 O 2.465789 4.563341 3.380899 3.792329 4.542214 23 O 3.380909 3.928590 2.465726 4.182881 5.159659 11 12 13 14 15 11 C 0.000000 12 H 1.080826 0.000000 13 H 2.189481 2.481194 0.000000 14 H 3.355712 4.311563 4.815560 0.000000 15 C 2.890751 3.818627 3.569283 2.300464 0.000000 16 H 3.383792 4.155714 4.356920 2.548572 1.097537 17 C 2.506616 3.255064 2.302475 3.567950 1.544631 18 H 2.822528 3.252095 2.549703 4.355434 2.282013 19 C 4.558588 5.476631 4.063227 4.061405 2.368914 20 H 5.509178 6.371622 4.923261 4.921270 3.142174 21 H 4.817499 5.785103 4.203277 4.202047 2.999578 22 O 4.183744 5.160818 4.418913 2.888156 1.446282 23 O 3.793108 4.543575 2.890232 4.417223 2.382114 16 17 18 19 20 16 H 0.000000 17 C 2.281709 0.000000 18 H 2.591221 1.097375 0.000000 19 C 3.146563 2.368885 3.147099 0.000000 20 H 3.666117 3.142090 3.666852 1.099367 0.000000 21 H 3.923958 2.999506 3.924159 1.098874 1.858303 22 O 2.030069 2.382262 3.183599 1.442658 2.063613 23 O 3.182838 1.446016 2.030160 1.442760 2.063658 21 22 23 21 H 0.000000 22 O 2.081926 0.000000 23 O 2.081930 2.319955 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9573378 1.1437898 1.0569476 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.3572733296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_IRC_5.chk" B after Tr= 0.000318 0.000001 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) = -0.947684110600E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-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=9.78D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-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=6.39D-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=3.59D-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 -0.000707335 -0.000188197 -0.002727336 2 6 -0.038786159 -0.009969926 -0.021051655 3 6 -0.039235248 0.010158273 -0.021281149 4 6 -0.000728785 0.000216437 -0.002737621 5 1 0.001564566 0.000447947 -0.002463924 6 1 0.000816629 0.000045513 0.001769893 7 1 0.001574463 -0.000442188 -0.002476974 8 1 0.000817117 -0.000044399 0.001783330 9 6 -0.002796249 -0.000978287 -0.001247906 10 1 0.001645829 0.000837031 0.003548849 11 6 -0.002820982 0.001007081 -0.001241376 12 1 0.001647753 -0.000842294 0.003555310 13 1 -0.001454550 0.000557598 -0.000763128 14 1 -0.001431260 -0.000546724 -0.000751381 15 6 0.030137284 0.007663867 0.026773803 16 1 -0.000027962 -0.002330851 0.000259705 17 6 0.030463736 -0.007890596 0.026969686 18 1 -0.000033204 0.002325508 0.000270239 19 6 0.006389668 -0.000010514 -0.002744727 20 1 0.000575367 -0.000001581 -0.000430870 21 1 0.000187140 0.000001292 -0.000172604 22 8 0.006096265 -0.001523129 -0.002431995 23 8 0.006105915 0.001508141 -0.002408168 ------------------------------------------------------------------- Cartesian Forces: Max 0.039235248 RMS 0.010628548 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 = 0.000006014 at pt 19 Maximum DWI gradient std dev = 0.001564092 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 3.09218 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724413 0.768692 1.455630 2 6 0 0.893799 1.302739 0.019098 3 6 0 0.896707 -1.302546 0.016285 4 6 0 0.725481 -0.772473 1.453846 5 1 0 1.498101 1.162326 2.134243 6 1 0 -0.244195 1.150596 1.839034 7 1 0 1.498819 -1.166666 2.132523 8 1 0 -0.243101 -1.156584 1.835217 9 6 0 2.052961 0.673022 -0.705538 10 1 0 2.748020 1.298822 -1.246069 11 6 0 2.054452 -0.669062 -0.706941 12 1 0 2.750836 -1.292140 -1.248941 13 1 0 0.922582 -2.404910 0.000738 14 1 0 0.918780 2.405296 0.007049 15 6 0 -0.432390 0.776438 -0.837417 16 1 0 -0.464655 1.286101 -1.811339 17 6 0 -0.431759 -0.774286 -0.839758 18 1 0 -0.462739 -1.281420 -1.814893 19 6 0 -2.320370 -0.001430 0.367818 20 1 0 -3.361431 -0.001330 0.014118 21 1 0 -2.193706 -0.003191 1.459446 22 8 0 -1.668312 1.159187 -0.185785 23 8 0 -1.667322 -1.159812 -0.189537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541921 0.000000 3 C 2.528127 2.605288 0.000000 4 C 1.541166 2.528505 1.541713 0.000000 5 H 1.101843 2.204254 3.304998 2.191650 0.000000 6 H 1.109527 2.151823 3.262204 2.187884 1.767168 7 H 2.191689 3.306142 2.204420 1.101836 2.328993 8 H 2.187889 3.261764 2.151507 1.109566 2.915226 9 C 2.538669 1.505090 2.400171 2.917979 2.934561 10 H 3.416900 2.244727 3.433368 3.958595 3.606583 11 C 2.917679 2.400468 1.504903 2.538870 3.425760 12 H 3.958298 3.433643 2.244705 3.417188 4.363448 13 H 3.496816 3.707806 1.102776 2.194361 4.196216 14 H 2.194228 1.102906 3.707919 3.496971 2.530917 15 C 2.568329 1.664148 2.611031 2.998279 3.564613 16 H 3.514922 2.279512 3.448856 4.039256 4.408554 17 C 2.997719 2.609362 1.666341 2.569013 4.039741 18 H 4.038392 3.446969 2.280735 3.515046 5.041077 19 C 3.323721 3.486165 3.487988 3.324330 4.365238 20 H 4.400569 4.450573 4.452517 4.401173 5.428082 21 H 3.018482 3.648663 3.649889 3.018854 3.929786 22 O 2.927774 2.574296 3.560939 3.485678 3.925393 23 O 3.485125 3.559077 2.576234 2.928523 4.562037 6 7 8 9 10 6 H 0.000000 7 H 2.914436 0.000000 8 H 2.307184 1.767139 0.000000 9 C 3.461192 3.427261 3.882628 0.000000 10 H 4.300370 4.365092 4.946732 1.080235 0.000000 11 C 3.882901 2.935796 3.461069 1.342085 2.155055 12 H 4.946995 3.607990 4.300473 2.155035 2.590965 13 H 4.169211 2.531759 2.506481 3.354138 4.313280 14 H 2.506581 4.196784 4.168831 2.189731 2.478046 15 C 2.709022 4.040516 3.303843 2.490994 3.248829 16 H 3.659533 5.042355 4.394675 2.817277 3.262050 17 C 3.303979 3.565887 2.708733 2.878636 3.817573 18 H 4.394729 4.409419 3.658842 3.373315 4.158147 19 C 2.793231 4.365566 2.793329 4.553350 5.475752 20 H 3.791360 5.428414 3.791437 5.503480 6.372116 21 H 2.296934 3.929561 2.297037 4.814416 5.782362 22 O 2.475495 4.562332 3.387990 3.788717 4.543973 23 O 3.387975 3.926381 2.475489 4.179240 5.162983 11 12 13 14 15 11 C 0.000000 12 H 1.080250 0.000000 13 H 2.189773 2.478400 0.000000 14 H 3.354282 4.313348 4.810211 0.000000 15 C 2.879388 3.818546 3.558009 2.278587 0.000000 16 H 3.374649 4.159687 4.339540 2.544213 1.099692 17 C 2.491979 3.250310 2.280265 3.556793 1.550726 18 H 2.817586 3.263048 2.545164 4.338196 2.278412 19 C 4.554109 5.476949 4.053172 4.051490 2.371105 20 H 5.504324 6.373485 4.912244 4.910407 3.147907 21 H 4.814921 5.783186 4.196109 4.194977 2.997604 22 O 4.180081 5.164124 4.410251 2.878023 1.448663 23 O 3.789479 4.545324 2.879944 4.408692 2.386183 16 17 18 19 20 16 H 0.000000 17 C 2.278211 0.000000 18 H 2.567525 1.099560 0.000000 19 C 3.138493 2.371159 3.139011 0.000000 20 H 3.658016 3.147942 3.658733 1.099505 0.000000 21 H 3.917898 2.997563 3.918088 1.098953 1.858106 22 O 2.026654 2.386433 3.172375 1.441765 2.062380 23 O 3.171615 1.448459 2.026720 1.441861 2.062416 21 22 23 21 H 0.000000 22 O 2.081813 0.000000 23 O 2.081825 2.319002 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9647402 1.1493927 1.0606762 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.8059924209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_IRC_5.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) = -0.101108849818 A.U. after 11 cycles NFock= 10 Conv=0.73D-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=5.53D-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=4.51D-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 -0.000591645 -0.000143898 -0.003044250 2 6 -0.032134979 -0.007679939 -0.017261432 3 6 -0.032596424 0.007875588 -0.017501674 4 6 -0.000620793 0.000176501 -0.003067903 5 1 0.001523492 0.000346322 -0.002398462 6 1 0.000848547 0.000102000 0.001645853 7 1 0.001534411 -0.000342003 -0.002416440 8 1 0.000850214 -0.000100513 0.001660174 9 6 -0.003412013 -0.000617538 -0.000360160 10 1 0.001390628 0.000720718 0.003354213 11 6 -0.003457527 0.000645289 -0.000358570 12 1 0.001388961 -0.000727581 0.003361440 13 1 -0.001433296 0.000430070 -0.000732639 14 1 -0.001410019 -0.000418445 -0.000720970 15 6 0.023896302 0.005283629 0.022228569 16 1 0.000192794 -0.002037708 0.000289006 17 6 0.024208771 -0.005500746 0.022431199 18 1 0.000191357 0.002028826 0.000302284 19 6 0.006243949 -0.000014574 -0.002545418 20 1 0.000569319 -0.000002425 -0.000416471 21 1 0.000210868 0.000001542 -0.000166332 22 8 0.006295682 -0.001255462 -0.002155853 23 8 0.006311401 0.001230348 -0.002126164 ------------------------------------------------------------------- Cartesian Forces: Max 0.032596424 RMS 0.008747463 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 = 0.000006466 at pt 19 Maximum DWI gradient std dev = 0.002059224 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 = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 3.34983 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724154 0.768625 1.453826 2 6 0 0.877483 1.299079 0.010427 3 6 0 0.880131 -1.298775 0.007478 4 6 0 0.725203 -0.772387 1.452025 5 1 0 1.508383 1.164307 2.118622 6 1 0 -0.238493 1.151512 1.849729 7 1 0 1.509181 -1.168625 2.116766 8 1 0 -0.237386 -1.157490 1.846012 9 6 0 2.050854 0.672731 -0.705448 10 1 0 2.756893 1.303493 -1.224445 11 6 0 2.052313 -0.668756 -0.706851 12 1 0 2.759685 -1.296863 -1.227269 13 1 0 0.913098 -2.402536 -0.004037 14 1 0 0.909452 2.403002 0.002353 15 6 0 -0.420645 0.778801 -0.826184 16 1 0 -0.462891 1.273530 -1.809790 17 6 0 -0.419847 -0.776766 -0.828413 18 1 0 -0.460975 -1.268920 -1.813252 19 6 0 -2.316886 -0.001440 0.366443 20 1 0 -3.357625 -0.001349 0.011372 21 1 0 -2.192178 -0.003180 1.458357 22 8 0 -1.665619 1.158728 -0.186630 23 8 0 -1.664621 -1.159366 -0.190368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545410 0.000000 3 C 2.527924 2.597857 0.000000 4 C 1.541013 2.528313 1.545252 0.000000 5 H 1.101605 2.204696 3.304301 2.192830 0.000000 6 H 1.109067 2.156435 3.263299 2.188211 1.767496 7 H 2.192874 3.305340 2.204936 1.101593 2.332932 8 H 2.188216 3.262980 2.156157 1.109102 2.917665 9 C 2.536099 1.510493 2.401186 2.915546 2.917412 10 H 3.404592 2.248802 3.436811 3.949751 3.571309 11 C 2.915236 2.401476 1.510365 2.536279 3.411638 12 H 3.949417 3.437075 2.248850 3.404821 4.337983 13 H 3.495329 3.701814 1.104312 2.193811 4.193138 14 H 2.193695 1.104415 3.701897 3.495510 2.524218 15 C 2.551296 1.629645 2.589079 2.984859 3.541419 16 H 3.509301 2.260628 3.423876 4.029489 4.396620 17 C 2.984222 2.587633 1.631303 2.551775 4.021299 18 H 4.028638 3.422264 2.261529 3.509359 5.025793 19 C 3.320139 3.467288 3.468840 3.320716 4.365980 20 H 4.397096 4.430266 4.431919 4.397666 5.429300 21 H 3.016736 3.635271 3.636303 3.017090 3.936131 22 O 2.924772 2.554583 3.543704 3.482876 3.922819 23 O 3.482351 3.542113 2.556236 2.925486 4.560575 6 7 8 9 10 6 H 0.000000 7 H 2.916969 0.000000 8 H 2.309006 1.767464 0.000000 9 C 3.463997 3.413048 3.885319 0.000000 10 H 4.294879 4.339567 4.944679 1.079680 0.000000 11 C 3.885521 2.918506 3.463914 1.341488 2.157336 12 H 4.944849 3.572503 4.294987 2.157322 2.600359 13 H 4.170595 2.525006 2.509269 3.353168 4.315510 14 H 2.509343 4.193678 4.170302 2.190346 2.475276 15 C 2.707878 4.022145 3.305063 2.476719 3.245098 16 H 3.668422 5.027030 4.396089 2.810595 3.272695 17 C 3.305085 3.542426 2.707543 2.867146 3.817852 18 H 4.396069 4.397342 3.667782 3.362518 4.161572 19 C 2.801634 4.366319 2.801767 4.547594 5.475126 20 H 3.799689 5.429643 3.799797 5.497260 6.373162 21 H 2.302905 3.935965 2.303024 4.810637 5.779111 22 O 2.486664 4.560873 3.396520 3.783852 4.544956 23 O 3.396468 3.923770 2.486734 4.174523 5.165731 11 12 13 14 15 11 C 0.000000 12 H 1.079689 0.000000 13 H 2.190377 2.475620 0.000000 14 H 3.353326 4.315591 4.805543 0.000000 15 C 2.867958 3.818867 3.546223 2.256914 0.000000 16 H 3.363807 4.163082 4.320596 2.538285 1.101827 17 C 2.477503 3.246385 2.258200 3.545156 1.555568 18 H 2.810861 3.273654 2.538980 4.319433 2.273563 19 C 4.548315 5.476277 4.041697 4.040193 2.372101 20 H 5.498064 6.374486 4.899491 4.897850 3.152140 21 H 4.811115 5.779892 4.187868 4.186856 2.994820 22 O 4.175326 5.166834 4.400650 2.866169 1.450288 23 O 3.784581 4.546268 2.867896 4.399257 2.389190 16 17 18 19 20 16 H 0.000000 17 C 2.273470 0.000000 18 H 2.542454 1.101733 0.000000 19 C 3.130309 2.372249 3.130811 0.000000 20 H 3.649854 3.152309 3.650557 1.099642 0.000000 21 H 3.911675 2.994813 3.911852 1.099014 1.857965 22 O 2.023458 2.389554 3.160782 1.440842 2.061036 23 O 3.160011 1.450154 2.023491 1.440931 2.061059 21 22 23 21 H 0.000000 22 O 2.081652 0.000000 23 O 2.081676 2.318097 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9725260 1.1554983 1.0646573 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.2947231668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_IRC_5.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) = -0.106194878587 A.U. after 11 cycles NFock= 10 Conv=0.81D-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=1.72D-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 -0.000281167 -0.000060692 -0.003128033 2 6 -0.024284887 -0.004907555 -0.012688024 3 6 -0.024708041 0.005090021 -0.012907463 4 6 -0.000316931 0.000097618 -0.003163935 5 1 0.001412838 0.000210909 -0.002200836 6 1 0.000856328 0.000147683 0.001452014 7 1 0.001423942 -0.000208056 -0.002223050 8 1 0.000859242 -0.000145837 0.001466253 9 6 -0.003767424 -0.000314416 0.000574555 10 1 0.001095468 0.000557509 0.003024769 11 6 -0.003834641 0.000340695 0.000569732 12 1 0.001089483 -0.000565853 0.003032003 13 1 -0.001322539 0.000263585 -0.000655039 14 1 -0.001300403 -0.000252433 -0.000644143 15 6 0.016663661 0.002899071 0.016554449 16 1 0.000300085 -0.001679153 0.000229987 17 6 0.016916314 -0.003083315 0.016733307 18 1 0.000300757 0.001667697 0.000243663 19 6 0.005840196 -0.000019021 -0.002233690 20 1 0.000539034 -0.000003209 -0.000381830 21 1 0.000232687 0.000001621 -0.000152707 22 8 0.006132933 -0.000882528 -0.001769001 23 8 0.006153064 0.000845659 -0.001732981 ------------------------------------------------------------------- Cartesian Forces: Max 0.024708041 RMS 0.006524686 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 = 0.000006683 at pt 19 Maximum DWI gradient std dev = 0.003136183 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25756 NET REACTION COORDINATE UP TO THIS POINT = 3.60739 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724149 0.768614 1.451360 2 6 0 0.861397 1.296336 0.002223 3 6 0 0.863738 -1.295899 -0.000883 4 6 0 0.725168 -0.772344 1.449526 5 1 0 1.521365 1.165651 2.099675 6 1 0 -0.230739 1.153170 1.862427 7 1 0 1.522272 -1.169950 2.097604 8 1 0 -0.229605 -1.159131 1.858842 9 6 0 2.047761 0.672543 -0.704525 10 1 0 2.766430 1.308306 -1.198439 11 6 0 2.049157 -0.668547 -0.705935 12 1 0 2.769148 -1.301760 -1.201203 13 1 0 0.901452 -2.400934 -0.009676 14 1 0 0.898005 2.401499 -0.003191 15 6 0 -0.410328 0.780272 -0.815516 16 1 0 -0.460015 1.259861 -1.808579 17 6 0 -0.409366 -0.778364 -0.817621 18 1 0 -0.458093 -1.255362 -1.811922 19 6 0 -2.312500 -0.001457 0.364841 20 1 0 -3.352783 -0.001383 0.008025 21 1 0 -2.189854 -0.003166 1.457022 22 8 0 -1.662119 1.158356 -0.187530 23 8 0 -1.661109 -1.159021 -0.191244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548330 0.000000 3 C 2.527985 2.592237 0.000000 4 C 1.540960 2.528375 1.548225 0.000000 5 H 1.101591 2.202712 3.302127 2.193729 0.000000 6 H 1.108454 2.161855 3.266151 2.189029 1.768137 7 H 2.193778 3.303020 2.202993 1.101576 2.335602 8 H 2.189038 3.265982 2.161639 1.108483 2.920360 9 C 2.531604 1.515278 2.402453 2.911509 2.895476 10 H 3.388748 2.251861 3.440386 3.937966 3.528185 11 C 2.911186 2.402712 1.515218 2.531745 3.393271 12 H 3.937583 3.440617 2.251974 3.388879 4.305911 13 H 3.494581 3.697505 1.105713 2.193776 4.189770 14 H 2.193686 1.105783 3.697557 3.494788 2.517527 15 C 2.534937 1.597594 2.568532 2.971597 3.518280 16 H 3.502966 2.241978 3.398822 4.018677 4.382829 17 C 2.970905 2.567365 1.598654 2.535185 4.002191 18 H 4.017859 3.397549 2.242486 3.502922 5.008008 19 C 3.315836 3.448098 3.449321 3.316359 4.366956 20 H 4.392890 4.409469 4.410770 4.393403 5.430863 21 H 3.014480 3.621502 3.622301 3.014804 3.943638 22 O 2.920982 2.534399 3.526777 3.479468 3.919940 23 O 3.478991 3.525513 2.535710 2.921637 4.558568 6 7 8 9 10 6 H 0.000000 7 H 2.919802 0.000000 8 H 2.312303 1.768106 0.000000 9 C 3.465805 3.394531 3.887451 0.000000 10 H 4.286722 4.307386 4.940793 1.079181 0.000000 11 C 3.887552 2.896349 3.465763 1.341091 2.159858 12 H 4.940833 3.529050 4.286810 2.159852 2.610069 13 H 4.173521 2.518206 2.512514 3.353072 4.318536 14 H 2.512553 4.190262 4.173339 2.191597 2.472791 15 C 2.709739 4.003071 3.308495 2.462951 3.243029 16 H 3.679706 5.009162 4.399384 2.802288 3.283986 17 C 3.308382 3.518963 2.709383 2.855764 3.819017 18 H 4.399268 4.383324 3.679128 3.349992 4.164889 19 C 2.812411 4.367301 2.812596 4.539789 5.473102 20 H 3.810375 5.431210 3.810530 5.488877 6.373037 21 H 2.310757 3.943553 2.310907 4.804814 5.773749 22 O 2.500240 4.558859 3.407415 3.777103 4.544938 23 O 3.407308 3.920823 2.500411 4.168189 5.167711 11 12 13 14 15 11 C 0.000000 12 H 1.079183 0.000000 13 H 2.191612 2.473096 0.000000 14 H 3.353235 4.318626 4.802438 0.000000 15 C 2.856598 3.820036 3.534150 2.236065 0.000000 16 H 3.351198 4.166329 4.300123 2.531202 1.103923 17 C 2.463507 3.244076 2.236907 3.533277 1.558637 18 H 2.802474 3.284846 2.531559 4.299203 2.266917 19 C 4.540443 5.474160 4.028305 4.027032 2.371202 20 H 5.489608 6.374264 4.884329 4.882947 3.153925 21 H 4.805240 5.774444 4.178118 4.177261 2.990805 22 O 4.168920 5.168736 4.389997 2.851951 1.450619 23 O 3.777770 4.546159 2.853425 4.388819 2.390612 16 17 18 19 20 16 H 0.000000 17 C 2.266919 0.000000 18 H 2.515225 1.103873 0.000000 19 C 3.121918 2.371438 3.122403 0.000000 20 H 3.641276 3.154218 3.641964 1.099775 0.000000 21 H 3.905346 2.990831 3.905507 1.099047 1.857955 22 O 2.020682 2.391086 3.148709 1.439887 2.059510 23 O 3.147918 1.450555 2.020675 1.439964 2.059513 21 22 23 21 H 0.000000 22 O 2.081390 0.000000 23 O 2.081430 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): 1.9805979 1.1623092 1.0689627 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8277507846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_IRC_5.chk" B after Tr= 0.000579 -0.000001 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) = -0.109843210815 A.U. after 12 cycles NFock= 11 Conv=0.49D-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=9.26D-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=3.61D-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 0.000285663 0.000069110 -0.002863785 2 6 -0.015595336 -0.001874036 -0.007641389 3 6 -0.015915065 0.002015251 -0.007800432 4 6 0.000247630 -0.000028903 -0.002906764 5 1 0.001198137 0.000042689 -0.001820120 6 1 0.000825926 0.000168551 0.001164683 7 1 0.001207738 -0.000040739 -0.001844013 8 1 0.000829997 -0.000166303 0.001177138 9 6 -0.003710340 -0.000053204 0.001558529 10 1 0.000749542 0.000327880 0.002500747 11 6 -0.003795208 0.000076146 0.001545978 12 1 0.000739151 -0.000336995 0.002506497 13 1 -0.001097594 0.000073961 -0.000517852 14 1 -0.001078709 -0.000065097 -0.000509051 15 6 0.008933989 0.000782282 0.009868100 16 1 0.000280322 -0.001226742 0.000097359 17 6 0.009073718 -0.000904545 0.009984213 18 1 0.000280416 0.001215341 0.000107928 19 6 0.005027526 -0.000022794 -0.001751343 20 1 0.000468394 -0.000003659 -0.000312243 21 1 0.000247680 0.000001341 -0.000126779 22 8 0.005388047 -0.000375009 -0.001229775 23 8 0.005408376 0.000325476 -0.001187625 ------------------------------------------------------------------- Cartesian Forces: Max 0.015915065 RMS 0.004096047 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006124 at pt 28 Maximum DWI gradient std dev = 0.005678490 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25720 NET REACTION COORDINATE UP TO THIS POINT = 3.86459 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725137 0.768781 1.447875 2 6 0 0.846004 1.295653 -0.004915 3 6 0 0.848004 -1.295065 -0.008184 4 6 0 0.726108 -0.772453 1.445983 5 1 0 1.539031 1.165263 2.076167 6 1 0 -0.219072 1.156036 1.878373 7 1 0 1.540089 -1.169541 2.073761 8 1 0 -0.217888 -1.161964 1.874963 9 6 0 2.043022 0.672510 -0.701570 10 1 0 2.777070 1.312574 -1.165662 11 6 0 2.044298 -0.668489 -0.703003 12 1 0 2.779606 -1.306167 -1.168376 13 1 0 0.886596 -2.401138 -0.016391 14 1 0 0.883406 2.401821 -0.009794 15 6 0 -0.403023 0.780448 -0.807006 16 1 0 -0.456628 1.245194 -1.809017 17 6 0 -0.401958 -0.778653 -0.809010 18 1 0 -0.454731 -1.240836 -1.812240 19 6 0 -2.306626 -0.001488 0.362976 20 1 0 -3.346290 -0.001440 0.004003 21 1 0 -2.185817 -0.003151 1.455354 22 8 0 -1.657432 1.158324 -0.188394 23 8 0 -1.656404 -1.159046 -0.192062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550097 0.000000 3 C 2.528768 2.590721 0.000000 4 C 1.541236 2.529139 1.550028 0.000000 5 H 1.101985 2.197314 3.297765 2.193791 0.000000 6 H 1.107620 2.168098 3.271948 2.190752 1.769218 7 H 2.193848 3.298458 2.197552 1.101975 2.334805 8 H 2.190771 3.271955 2.167968 1.107642 2.922881 9 C 2.523134 1.518713 2.404206 2.904164 2.865769 10 H 3.367005 2.253140 3.443956 3.921030 3.473312 11 C 2.903826 2.404390 1.518713 2.523207 3.367747 12 H 3.920590 3.444115 2.253276 3.366984 4.263103 13 H 3.495502 3.697032 1.106776 2.194746 4.186130 14 H 2.194691 1.106810 3.697056 3.495718 2.512002 15 C 2.521382 1.571259 2.551655 2.960135 3.497476 16 H 3.497268 2.225798 3.376089 4.008090 4.368489 17 C 2.959464 2.550829 1.571754 2.521422 3.983779 18 H 4.007369 3.375220 2.225910 3.497111 4.988397 19 C 3.310877 3.428847 3.429693 3.311309 4.368685 20 H 4.387997 4.388377 4.389273 4.388415 5.433361 21 H 3.011575 3.607106 3.607639 3.011846 3.952859 22 O 2.916463 2.513904 3.511239 3.475680 3.917353 23 O 3.475291 3.510358 2.514830 2.917021 4.556104 6 7 8 9 10 6 H 0.000000 7 H 2.922520 0.000000 8 H 2.318002 1.769198 0.000000 9 C 3.465107 3.368762 3.887870 0.000000 10 H 4.274052 4.264373 4.933408 1.078837 0.000000 11 C 3.887831 2.866303 3.465099 1.341001 2.162318 12 H 4.933273 3.473690 4.274070 2.162320 2.618744 13 H 4.179248 2.512493 2.516478 3.354714 4.322774 14 H 2.516468 4.186533 4.179201 2.194032 2.471528 15 C 2.717749 3.984590 3.316655 2.450695 3.244193 16 H 3.696109 4.989367 4.407166 2.793323 3.297764 17 C 3.316398 3.497815 2.717448 2.845233 3.821865 18 H 4.406944 4.368683 3.695644 3.336653 4.169233 19 C 2.827397 4.369021 2.827655 4.528462 5.468772 20 H 3.825246 5.433696 3.825468 5.476927 6.371051 21 H 2.321798 3.952881 2.321995 4.794989 5.764643 22 O 2.518017 4.556362 3.422494 3.767323 4.543529 23 O 3.422313 3.918116 2.518319 4.159321 5.168413 11 12 13 14 15 11 C 0.000000 12 H 1.078834 0.000000 13 H 2.194033 2.471743 0.000000 14 H 3.354848 4.322853 4.802964 0.000000 15 C 2.845982 3.822784 3.522880 2.217948 0.000000 16 H 3.337675 4.170500 4.279427 2.524020 1.105842 17 C 2.451029 3.244960 2.218350 3.522261 1.559103 18 H 2.793409 3.298448 2.523992 4.278828 2.258044 19 C 4.528989 5.469641 4.012344 4.011379 2.367274 20 H 5.477522 6.372078 4.865829 4.864790 3.151492 21 H 4.795315 5.765174 4.166065 4.165415 2.985072 22 O 4.159912 5.169273 4.378520 2.834438 1.448796 23 O 3.767877 4.544559 2.835578 4.377628 2.389719 16 17 18 19 20 16 H 0.000000 17 C 2.258087 0.000000 18 H 2.486032 1.105834 0.000000 19 C 3.113561 2.367551 3.114011 0.000000 20 H 3.631980 3.151847 3.632624 1.099892 0.000000 21 H 3.899304 2.985114 3.899449 1.099039 1.858257 22 O 2.018884 2.390243 3.136772 1.438967 2.057744 23 O 3.135980 1.448778 2.018833 1.439026 2.057719 21 22 23 21 H 0.000000 22 O 2.080895 0.000000 23 O 2.080950 2.317373 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9882910 1.1700249 1.0735579 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.3875700323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_IRC_5.chk" B after Tr= 0.000777 -0.000002 0.000348 Rot= 1.000000 0.000000 0.000022 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112022479800 A.U. after 12 cycles NFock= 11 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 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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 0.001093602 0.000219917 -0.002076181 2 6 -0.007395866 0.000650361 -0.003094477 3 6 -0.007563855 -0.000574743 -0.003167627 4 6 0.001063448 -0.000180093 -0.002113435 5 1 0.000823922 -0.000120659 -0.001213329 6 1 0.000727712 0.000132154 0.000753475 7 1 0.000828920 0.000123277 -0.001232949 8 1 0.000732523 -0.000129302 0.000761387 9 6 -0.002935824 0.000147122 0.002451344 10 1 0.000346255 0.000030067 0.001710533 11 6 -0.003022247 -0.000132673 0.002430465 12 1 0.000333490 -0.000038141 0.001712146 13 1 -0.000737370 -0.000081474 -0.000315077 14 1 -0.000724789 0.000086323 -0.000310226 15 6 0.002282490 -0.000401586 0.003028003 16 1 0.000133723 -0.000655918 -0.000057477 17 6 0.002289317 0.000360509 0.003055694 18 1 0.000130382 0.000649713 -0.000053828 19 6 0.003575347 -0.000022947 -0.001013981 20 1 0.000330390 -0.000003159 -0.000180892 21 1 0.000239928 0.000000524 -0.000079767 22 8 0.003717788 0.000224280 -0.000519634 23 8 0.003730714 -0.000283553 -0.000474166 ------------------------------------------------------------------- Cartesian Forces: Max 0.007563855 RMS 0.001940033 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 = 0.000004005 at pt 33 Maximum DWI gradient std dev = 0.012355574 at pt 37 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 = 0.25546 NET REACTION COORDINATE UP TO THIS POINT = 4.12005 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729249 0.769339 1.443490 2 6 0 0.832881 1.298621 -0.009974 3 6 0 0.834569 -1.297899 -0.013376 4 6 0 0.730159 -0.772899 1.441516 5 1 0 1.562162 1.161750 2.050474 6 1 0 -0.201577 1.159771 1.897018 7 1 0 1.563374 -1.165952 2.047670 8 1 0 -0.200326 -1.165621 1.893793 9 6 0 2.036655 0.672703 -0.693742 10 1 0 2.787709 1.313664 -1.128056 11 6 0 2.037720 -0.668665 -0.695245 12 1 0 2.789869 -1.307456 -1.130846 13 1 0 0.869083 -2.404488 -0.023288 14 1 0 0.866187 2.405282 -0.016605 15 6 0 -0.401494 0.779682 -0.805510 16 1 0 -0.455546 1.233970 -1.813504 17 6 0 -0.400490 -0.777924 -0.807518 18 1 0 -0.453811 -1.229656 -1.816711 19 6 0 -2.299365 -0.001545 0.361523 20 1 0 -3.338672 -0.001517 0.001339 21 1 0 -2.178472 -0.003150 1.453860 22 8 0 -1.652198 1.159230 -0.188767 23 8 0 -1.651154 -1.160075 -0.192344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550303 0.000000 3 C 2.531210 2.596522 0.000000 4 C 1.542239 2.531515 1.550238 0.000000 5 H 1.102796 2.189984 3.292224 2.192241 0.000000 6 H 1.106599 2.173936 3.280753 2.193360 1.770403 7 H 2.192293 3.292665 2.190087 1.102797 2.327704 8 H 2.193388 3.280904 2.173890 1.106611 2.923623 9 C 2.507271 1.519336 2.406486 2.890678 2.827548 10 H 3.338622 2.252040 3.446379 3.897429 3.409999 11 C 2.890353 2.406543 1.519359 2.507255 3.333998 12 H 3.896978 3.446418 2.252116 3.338443 4.210111 13 H 3.499166 3.703309 1.107172 2.197051 4.183168 14 H 2.197030 1.107182 3.703317 3.499351 2.510691 15 C 2.517278 1.557516 2.543947 2.956395 3.486913 16 H 3.496804 2.217418 3.363810 4.003571 4.359666 17 C 2.955904 2.543485 1.557693 2.517250 3.972714 18 H 4.003064 3.363340 2.217340 3.496635 4.973739 19 C 3.307176 3.411657 3.412129 3.307475 4.372322 20 H 4.384290 4.369478 4.369984 4.384578 5.437859 21 H 3.008603 3.592446 3.592711 3.008788 3.962990 22 O 2.913343 2.495398 3.500321 3.473697 3.917438 23 O 3.473458 3.499839 2.495965 2.913770 4.554833 6 7 8 9 10 6 H 0.000000 7 H 2.923480 0.000000 8 H 2.325395 1.770400 0.000000 9 C 3.458171 3.334665 3.883150 0.000000 10 H 4.255653 4.211025 4.920038 1.078676 0.000000 11 C 3.882970 2.827699 3.458169 1.341369 2.163201 12 H 4.919747 3.409879 4.255563 2.163197 2.621122 13 H 4.187819 2.510952 2.520640 3.358844 4.327388 14 H 2.520589 4.183422 4.187890 2.197804 2.473702 15 C 2.736438 3.973265 3.333303 2.443052 3.249644 16 H 3.719943 4.974368 4.423486 2.789257 3.315855 17 C 3.332978 3.487038 2.736321 2.838474 3.826499 18 H 4.423207 4.359649 3.719703 3.329030 4.177340 19 C 2.847299 4.372607 2.847611 4.513231 5.461404 20 H 3.844938 5.438146 3.845222 5.461853 6.366928 21 H 2.335999 3.963097 2.336224 4.778731 5.750065 22 O 2.540630 4.555000 3.442371 3.754909 4.540802 23 O 3.442149 3.918021 2.541042 4.148543 5.167054 11 12 13 14 15 11 C 0.000000 12 H 1.078671 0.000000 13 H 2.197798 2.473778 0.000000 14 H 3.358898 4.327414 4.809775 0.000000 15 C 2.838949 3.827112 3.516415 2.207253 0.000000 16 H 3.329699 4.178228 4.265899 2.519484 1.106956 17 C 2.443238 3.250129 2.207384 3.516080 1.557607 18 H 2.789287 3.316312 2.519255 4.265624 2.250045 19 C 4.513547 5.461947 3.995157 3.994561 2.360973 20 H 5.462225 6.367600 4.845625 4.844981 3.144565 21 H 4.778895 5.750334 4.151625 4.151237 2.979133 22 O 4.148881 5.167592 4.368561 2.815058 1.445229 23 O 3.755287 4.541497 2.815801 4.368028 2.387526 16 17 18 19 20 16 H 0.000000 17 C 2.250057 0.000000 18 H 2.463628 1.106967 0.000000 19 C 3.107557 2.361174 3.107898 0.000000 20 H 3.623879 3.144832 3.624370 1.099951 0.000000 21 H 3.895460 2.979148 3.895563 1.099008 1.859000 22 O 2.019240 2.387925 3.129393 1.438416 2.056129 23 O 3.128753 1.445212 2.019169 1.438450 2.056085 21 22 23 21 H 0.000000 22 O 2.079980 0.000000 23 O 2.080031 2.319308 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9929380 1.1775537 1.0774565 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.8280493443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_IRC_5.chk" B after Tr= 0.000966 -0.000001 0.000390 Rot= 1.000000 0.000000 -0.000019 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113074090397 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.02D-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=2.36D-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 0.001484130 0.000237634 -0.000914536 2 6 -0.002593910 0.001059570 -0.000892324 3 6 -0.002655190 -0.001033960 -0.000915907 4 6 0.001470328 -0.000205511 -0.000932732 5 1 0.000349761 -0.000132242 -0.000566256 6 1 0.000516158 0.000022718 0.000305015 7 1 0.000348912 0.000136025 -0.000575673 8 1 0.000520183 -0.000019313 0.000306878 9 6 -0.001323333 0.000174558 0.002475463 10 1 0.000026914 -0.000151543 0.000820669 11 6 -0.001380630 -0.000174132 0.002448673 12 1 0.000018352 0.000145686 0.000816290 13 1 -0.000342513 -0.000081325 -0.000120258 14 1 -0.000336767 0.000083064 -0.000119345 15 6 -0.000395786 -0.000176625 -0.000901418 16 1 -0.000029194 -0.000138576 -0.000113846 17 6 -0.000431938 0.000182739 -0.000919593 18 1 -0.000034220 0.000139880 -0.000115316 19 6 0.001691981 -0.000016033 -0.000130844 20 1 0.000138587 -0.000001514 0.000000742 21 1 0.000184016 -0.000000190 -0.000014964 22 8 0.001385272 0.000434262 0.000010747 23 8 0.001388887 -0.000485170 0.000048537 ------------------------------------------------------------------- Cartesian Forces: Max 0.002655190 RMS 0.000870392 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 = 0.000000694 at pt 31 Maximum DWI gradient std dev = 0.025712505 at pt 37 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 = 0.25137 NET REACTION COORDINATE UP TO THIS POINT = 4.37142 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736848 0.770025 1.439598 2 6 0 0.822659 1.302196 -0.014042 3 6 0 0.824101 -1.301374 -0.017561 4 6 0 0.737700 -0.773407 1.437537 5 1 0 1.584629 1.158635 2.029221 6 1 0 -0.182332 1.161804 1.912944 7 1 0 1.585898 -1.162684 2.026128 8 1 0 -0.181056 -1.167489 1.909798 9 6 0 2.032584 0.672918 -0.681084 10 1 0 2.796910 1.311822 -1.094259 11 6 0 2.033410 -0.668923 -0.682756 12 1 0 2.798576 -1.305837 -1.097426 13 1 0 0.853161 -2.408079 -0.029187 14 1 0 0.850546 2.408962 -0.022487 15 6 0 -0.404458 0.779491 -0.811994 16 1 0 -0.459407 1.231680 -1.820942 17 6 0 -0.403596 -0.777685 -0.814093 18 1 0 -0.457943 -1.227210 -1.824271 19 6 0 -2.292871 -0.001618 0.363029 20 1 0 -3.333659 -0.001598 0.007130 21 1 0 -2.166445 -0.003163 1.454769 22 8 0 -1.649629 1.160341 -0.189030 23 8 0 -1.648561 -1.161359 -0.192469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550367 0.000000 3 C 2.534092 2.603572 0.000000 4 C 1.543434 2.534251 1.550331 0.000000 5 H 1.103361 2.185436 3.289280 2.190928 0.000000 6 H 1.105639 2.177841 3.287401 2.194883 1.770786 7 H 2.190952 3.289447 2.185460 1.103365 2.321321 8 H 2.194903 3.287544 2.177838 1.105642 2.922800 9 C 2.487098 1.518174 2.408012 2.873524 2.789684 10 H 3.310262 2.250473 3.446744 3.872792 3.353986 11 C 2.873331 2.407988 1.518191 2.487051 3.300938 12 H 3.872521 3.446709 2.250484 3.310095 4.162116 13 H 3.503028 3.710431 1.107147 2.199264 4.182527 14 H 2.199258 1.107150 3.710434 3.503125 2.512310 15 C 2.524348 1.554272 2.543714 2.962500 3.488942 16 H 3.503609 2.216653 3.363917 4.008881 4.359722 17 C 2.962287 2.543558 1.554334 2.524364 3.973262 18 H 4.008656 3.363743 2.216605 3.503555 4.971294 19 C 3.306604 3.398329 3.398490 3.306749 4.376916 20 H 4.383651 4.356066 4.356260 4.383802 5.442844 21 H 3.004524 3.577165 3.577216 3.004602 3.968669 22 O 2.915484 2.482529 3.494107 3.476269 3.921870 23 O 3.476214 3.493976 2.482791 2.915762 4.557609 6 7 8 9 10 6 H 0.000000 7 H 2.922788 0.000000 8 H 2.329296 1.770786 0.000000 9 C 3.445844 3.301206 3.872980 0.000000 10 H 4.235760 4.162517 4.903022 1.078474 0.000000 11 C 3.872819 2.789645 3.445833 1.341843 2.162318 12 H 4.902795 3.353755 4.235652 2.162304 2.617661 13 H 4.193826 2.512415 2.523555 3.362819 4.330150 14 H 2.523516 4.182610 4.193916 2.201094 2.478053 15 C 2.760578 3.973474 3.353921 2.442881 3.257577 16 H 3.744804 4.971539 4.444312 2.796696 3.337378 17 C 3.353700 3.489006 2.760625 2.838470 3.832463 18 H 4.444112 4.359705 3.744797 3.334680 4.192096 19 C 2.865339 4.377079 2.865573 4.500526 5.454786 20 H 3.862188 5.443025 3.862428 5.452080 6.365690 21 H 2.346014 3.968756 2.346162 4.759286 5.732506 22 O 2.563447 4.557631 3.461297 3.746784 4.540275 23 O 3.461168 3.922231 2.563812 4.141756 5.166436 11 12 13 14 15 11 C 0.000000 12 H 1.078467 0.000000 13 H 2.201091 2.478046 0.000000 14 H 3.362811 4.330133 4.817046 0.000000 15 C 2.838627 3.832687 3.514967 2.203073 0.000000 16 H 3.334950 4.192484 4.263926 2.517222 1.107010 17 C 2.442964 3.257780 2.203111 3.514859 1.557177 18 H 2.796709 3.337575 2.517096 4.263839 2.248203 19 C 4.500630 5.454975 3.980252 3.980024 2.357311 20 H 5.452219 6.365956 4.829279 4.829001 3.140268 21 H 4.759310 5.732547 4.135670 4.135562 2.975795 22 O 4.141829 5.166599 4.361551 2.799583 1.443462 23 O 3.746969 4.540578 2.799925 4.361378 2.387153 16 17 18 19 20 16 H 0.000000 17 C 2.248201 0.000000 18 H 2.458893 1.107017 0.000000 19 C 3.106823 2.357383 3.106980 0.000000 20 H 3.622727 3.140380 3.622969 1.099956 0.000000 21 H 3.894753 2.975778 3.894788 1.099036 1.859583 22 O 2.021103 2.387309 3.129622 1.438290 2.055368 23 O 3.129321 1.443454 2.021060 1.438302 2.055345 21 22 23 21 H 0.000000 22 O 2.079162 0.000000 23 O 2.079186 2.321703 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9944536 1.1819389 1.0791159 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0029048206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_IRC_5.chk" B after Tr= 0.000895 0.000003 0.000422 Rot= 1.000000 -0.000001 -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) = -0.113525253740 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.08D-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=2.42D-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 0.000684972 0.000104429 -0.000240370 2 6 -0.000734488 0.000190774 -0.000367259 3 6 -0.000752919 -0.000182717 -0.000376066 4 6 0.000679350 -0.000087973 -0.000247961 5 1 0.000057067 -0.000043315 -0.000199181 6 1 0.000235147 -0.000020203 0.000056395 7 1 0.000055298 0.000045238 -0.000202119 8 1 0.000236587 0.000022348 0.000055776 9 6 -0.000056914 0.000076649 0.001141483 10 1 -0.000024010 -0.000082075 0.000307234 11 6 -0.000077712 -0.000081509 0.001122454 12 1 -0.000025211 0.000077572 0.000302031 13 1 -0.000100718 -0.000000799 -0.000039920 14 1 -0.000098620 0.000001388 -0.000040208 15 6 -0.000348541 -0.000019123 -0.000704030 16 1 -0.000042183 0.000002577 -0.000051465 17 6 -0.000360596 0.000025329 -0.000713603 18 1 -0.000044276 -0.000001099 -0.000052256 19 6 0.000542814 -0.000007066 0.000397489 20 1 0.000026571 -0.000000730 0.000106286 21 1 0.000125361 -0.000000047 0.000017243 22 8 0.000008516 0.000047867 -0.000144593 23 8 0.000014505 -0.000067514 -0.000127358 ------------------------------------------------------------------- Cartesian Forces: Max 0.001141483 RMS 0.000325913 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 = 0.000000095 at pt 21 Maximum DWI gradient std dev = 0.038496571 at pt 37 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 = 0.25374 NET REACTION COORDINATE UP TO THIS POINT = 4.62516 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740941 0.770407 1.436741 2 6 0 0.816813 1.302866 -0.017638 3 6 0 0.818118 -1.301985 -0.021248 4 6 0 0.741725 -0.773638 1.434601 5 1 0 1.596083 1.157633 2.016942 6 1 0 -0.171574 1.163094 1.920518 7 1 0 1.597271 -1.161601 2.013717 8 1 0 -0.170381 -1.168591 1.917302 9 6 0 2.033919 0.672965 -0.670001 10 1 0 2.806881 1.311220 -1.067414 11 6 0 2.034594 -0.669056 -0.671855 12 1 0 2.808197 -1.305428 -1.071024 13 1 0 0.844069 -2.408738 -0.034287 14 1 0 0.841655 2.409676 -0.027605 15 6 0 -0.407690 0.779409 -0.818130 16 1 0 -0.462944 1.232508 -1.826545 17 6 0 -0.406900 -0.777536 -0.820305 18 1 0 -0.461660 -1.227872 -1.829985 19 6 0 -2.282819 -0.001687 0.375227 20 1 0 -3.331998 -0.001737 0.044439 21 1 0 -2.129538 -0.003159 1.463850 22 8 0 -1.652971 1.159353 -0.194541 23 8 0 -1.651826 -1.160473 -0.197844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550640 0.000000 3 C 2.535053 2.604854 0.000000 4 C 1.544046 2.535055 1.550640 0.000000 5 H 1.103561 2.183546 3.287730 2.190629 0.000000 6 H 1.104956 2.180113 3.290374 2.195714 1.770294 7 H 2.190629 3.287721 2.183545 1.103562 2.319236 8 H 2.195714 3.290387 2.180115 1.104955 2.922609 9 C 2.473792 1.517795 2.408211 2.862128 2.765188 10 H 3.291106 2.249994 3.446518 3.856370 3.317058 11 C 2.862127 2.408209 1.517796 2.473784 3.280048 12 H 3.856361 3.446510 2.249990 3.291089 4.131758 13 H 3.504499 3.711741 1.107133 2.200377 4.182352 14 H 2.200377 1.107134 3.711741 3.504500 2.513354 15 C 2.530588 1.553770 2.543586 2.967812 3.492248 16 H 3.508833 2.216951 3.365096 4.013842 4.360917 17 C 2.967814 2.543584 1.553772 2.530604 3.975775 18 H 4.013834 3.365075 2.216947 3.508844 4.972302 19 C 3.296371 3.385841 3.385820 3.296369 4.368654 20 H 4.373047 4.349537 4.349532 4.373054 5.433314 21 H 2.973010 3.547040 3.546991 2.972986 3.941270 22 O 2.922871 2.480267 3.492062 3.482115 3.930269 23 O 3.482169 3.492090 2.480289 2.922945 4.563750 6 7 8 9 10 6 H 0.000000 7 H 2.922620 0.000000 8 H 2.331687 1.770294 0.000000 9 C 3.437327 3.280035 3.865800 0.000000 10 H 4.221478 4.131751 4.891021 1.078322 0.000000 11 C 3.865792 2.765167 3.437323 1.342022 2.162033 12 H 4.891008 3.317025 4.221463 2.162028 2.616651 13 H 4.196519 2.513361 2.525030 3.364040 4.331059 14 H 2.525031 4.182340 4.196532 2.202347 2.479904 15 C 2.775456 3.975769 3.366542 2.448413 3.267787 16 H 3.759015 4.972308 4.457271 2.808026 3.357712 17 C 3.366531 3.492260 2.775492 2.843262 3.840879 18 H 4.457256 4.360920 3.759058 3.344646 4.208546 19 C 2.863912 4.368655 2.863923 4.492425 5.450687 20 H 3.855487 5.433326 3.855514 5.455155 6.375415 21 H 2.324288 3.941249 2.324252 4.727033 5.701152 22 O 2.582252 4.563694 3.475238 3.749106 4.547005 23 O 3.475279 3.930348 2.582361 4.143567 5.171604 11 12 13 14 15 11 C 0.000000 12 H 1.078316 0.000000 13 H 2.202348 2.479902 0.000000 14 H 3.364038 4.331052 4.818419 0.000000 15 C 2.843272 3.840889 3.513629 2.200809 0.000000 16 H 3.344690 4.208597 4.263701 2.514734 1.106911 17 C 2.448407 3.267778 2.200810 3.513628 1.556947 18 H 2.807993 3.357677 2.514737 4.263679 2.248542 19 C 4.492418 5.450672 3.967244 3.967276 2.355912 20 H 5.455154 6.375411 4.820725 4.820735 3.147347 21 H 4.727013 5.701116 4.107744 4.107822 2.963884 22 O 4.143555 5.171594 4.358000 2.795413 1.443588 23 O 3.749116 4.547005 2.795426 4.358027 2.386582 16 17 18 19 20 16 H 0.000000 17 C 2.248541 0.000000 18 H 2.460383 1.106912 0.000000 19 C 3.111749 2.355910 3.111770 0.000000 20 H 3.640798 3.147356 3.640840 1.100090 0.000000 21 H 3.889873 2.963867 3.889870 1.099362 1.860280 22 O 2.021126 2.386590 3.129335 1.438526 2.055328 23 O 3.129292 1.443586 2.021119 1.438523 2.055322 21 22 23 21 H 0.000000 22 O 2.080580 0.000000 23 O 2.080580 2.319829 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9962076 1.1829017 1.0794562 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0509460279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_IRC_5.chk" B after Tr= 0.000868 0.000002 0.000797 Rot= 1.000000 -0.000001 -0.000175 0.000001 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) = -0.113645399661 A.U. after 11 cycles NFock= 10 Conv=0.49D-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 -0.000041048 0.000018219 0.000011081 2 6 -0.000008517 -0.000009409 -0.000025152 3 6 -0.000009145 0.000010008 -0.000025211 4 6 -0.000041962 -0.000018117 0.000010635 5 1 -0.000028208 -0.000008513 -0.000017412 6 1 0.000028407 -0.000006606 -0.000010487 7 1 -0.000028468 0.000008514 -0.000017515 8 1 0.000028263 0.000006658 -0.000010579 9 6 0.000037588 0.000035938 0.000074578 10 1 -0.000054163 -0.000036276 0.000051401 11 6 0.000036558 -0.000034783 0.000074260 12 1 -0.000052311 0.000034297 0.000050240 13 1 -0.000000296 0.000007576 -0.000000881 14 1 -0.000000172 -0.000007572 -0.000000931 15 6 -0.000019922 0.000001440 -0.000068303 16 1 0.000001922 -0.000000040 -0.000005415 17 6 -0.000020058 -0.000000549 -0.000068743 18 1 0.000001828 0.000000074 -0.000005450 19 6 0.000286813 0.000000401 0.000318928 20 1 0.000182758 -0.000000046 0.000129727 21 1 0.000069582 0.000000438 -0.000163243 22 8 -0.000185429 -0.000141791 -0.000151532 23 8 -0.000184021 0.000140141 -0.000149996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318928 RMS 0.000082481 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 = 0.000000233 at pt 16 Maximum DWI gradient std dev = 0.136990272 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 0.741064 0.770401 1.436806 2 6 0 0.816991 1.302855 -0.017573 3 6 0 0.818298 -1.301974 -0.021180 4 6 0 0.741852 -0.773633 1.434669 5 1 0 1.596039 1.157674 2.017093 6 1 0 -0.171508 1.163029 1.920412 7 1 0 1.597234 -1.161638 2.013866 8 1 0 -0.170307 -1.168532 1.917203 9 6 0 2.033797 0.672965 -0.670385 10 1 0 2.806420 1.311223 -1.068064 11 6 0 2.034476 -0.669055 -0.672236 12 1 0 2.807745 -1.305432 -1.071669 13 1 0 0.844326 -2.408715 -0.034167 14 1 0 0.841910 2.409653 -0.027488 15 6 0 -0.407644 0.779404 -0.817885 16 1 0 -0.463039 1.232466 -1.826307 17 6 0 -0.406853 -0.777533 -0.820058 18 1 0 -0.461749 -1.227835 -1.829745 19 6 0 -2.283736 -0.001684 0.373924 20 1 0 -3.331817 -0.001727 0.040653 21 1 0 -2.133202 -0.003160 1.462603 22 8 0 -1.652672 1.159456 -0.193872 23 8 0 -1.651531 -1.160578 -0.197182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550642 0.000000 3 C 2.535040 2.604832 0.000000 4 C 1.544036 2.535045 1.550640 0.000000 5 H 1.103492 2.183543 3.287751 2.190617 0.000000 6 H 1.104907 2.180015 3.290249 2.195640 1.770197 7 H 2.190616 3.287742 2.183541 1.103493 2.319314 8 H 2.195641 3.290268 2.180017 1.104906 2.922531 9 C 2.474046 1.517743 2.408171 2.862345 2.765703 10 H 3.291285 2.249763 3.446360 3.856519 3.317649 11 C 2.862343 2.408170 1.517745 2.474038 3.280496 12 H 3.856514 3.446358 2.249764 3.291269 4.132260 13 H 3.504455 3.711708 1.107123 2.200335 4.182329 14 H 2.200335 1.107123 3.711708 3.504458 2.513260 15 C 2.530463 1.553779 2.543582 2.967703 3.492124 16 H 3.508743 2.216969 3.365070 4.013747 4.360862 17 C 2.967701 2.543578 1.553783 2.530481 3.975679 18 H 4.013734 3.365046 2.216963 3.508754 4.972254 19 C 3.297764 3.386679 3.386662 3.297767 4.369985 20 H 4.374218 4.349475 4.349474 4.374231 5.434546 21 H 2.976654 3.549681 3.549632 2.976633 3.944899 22 O 2.922404 2.480096 3.492013 3.481770 3.929693 23 O 3.481825 3.492042 2.480126 2.922489 4.563333 6 7 8 9 10 6 H 0.000000 7 H 2.922544 0.000000 8 H 2.331564 1.770196 0.000000 9 C 3.437406 3.280481 3.865850 0.000000 10 H 4.221494 4.132247 4.891003 1.078178 0.000000 11 C 3.865840 2.765676 3.437403 1.342021 2.161962 12 H 4.890992 3.317611 4.221480 2.161962 2.616658 13 H 4.196386 2.513268 2.524952 3.363981 4.330900 14 H 2.524956 4.182315 4.196405 2.202271 2.479647 15 C 2.775103 3.975675 3.366227 2.448208 3.267358 16 H 3.758685 4.972262 4.456944 2.807737 3.357156 17 C 3.366206 3.492138 2.775145 2.843083 3.840512 18 H 4.456921 4.360865 3.758733 3.344385 4.208076 19 C 2.865255 4.369993 2.865279 4.492975 5.450940 20 H 3.857162 5.434566 3.857203 5.454411 6.374249 21 H 2.327623 3.944885 2.327597 4.729764 5.703661 22 O 2.581483 4.563275 3.474705 3.748839 4.546509 23 O 3.474740 3.929785 2.581610 4.143361 5.171224 11 12 13 14 15 11 C 0.000000 12 H 1.078178 0.000000 13 H 2.202273 2.479649 0.000000 14 H 3.363979 4.330898 4.818373 0.000000 15 C 2.843096 3.840530 3.513651 2.200869 0.000000 16 H 3.344434 4.208139 4.263704 2.514838 1.106910 17 C 2.448204 3.267358 2.200870 3.513649 1.556939 18 H 2.807704 3.357126 2.514838 4.263681 2.248510 19 C 4.492971 5.450934 3.968011 3.968040 2.355892 20 H 5.454415 6.374256 4.820722 4.820725 3.146116 21 H 4.729746 5.703631 4.110072 4.110149 2.964892 22 O 4.143349 5.171220 4.358022 2.795284 1.443581 23 O 3.748855 4.546521 2.795304 4.358049 2.386641 16 17 18 19 20 16 H 0.000000 17 C 2.248509 0.000000 18 H 2.460304 1.106911 0.000000 19 C 3.111122 2.355892 3.111148 0.000000 20 H 3.638498 3.146127 3.638547 1.099792 0.000000 21 H 3.890135 2.964874 3.890134 1.099039 1.859737 22 O 2.021238 2.386651 3.129463 1.438361 2.054964 23 O 3.129412 1.443579 2.021229 1.438360 2.054961 21 22 23 21 H 0.000000 22 O 2.080023 0.000000 23 O 2.080027 2.320037 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9962820 1.1828676 1.0793777 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0517595837 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_IRC_5.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) = -0.113641937095 A.U. after 9 cycles NFock= 8 Conv=0.36D-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 -0.000029934 0.000002673 -0.000019754 2 6 -0.000050800 -0.000001308 -0.000024563 3 6 -0.000051478 0.000001615 -0.000025270 4 6 -0.000030973 -0.000002052 -0.000020358 5 1 0.000000180 -0.000000843 -0.000004849 6 1 0.000000984 0.000001768 0.000002439 7 1 -0.000000004 0.000000788 -0.000004864 8 1 0.000000825 -0.000001633 0.000002300 9 6 0.000024850 0.000000241 0.000114235 10 1 0.000007334 -0.000000271 0.000021021 11 6 0.000024081 -0.000000911 0.000113132 12 1 0.000007238 0.000000112 0.000020764 13 1 -0.000005411 0.000000155 -0.000003018 14 1 -0.000005307 -0.000000125 -0.000003000 15 6 -0.000020136 0.000003282 -0.000074470 16 1 0.000000875 0.000001276 -0.000005798 17 6 -0.000020387 -0.000002481 -0.000074986 18 1 0.000000774 -0.000001147 -0.000005862 19 6 0.000294819 -0.000000630 0.000343844 20 1 0.000008769 -0.000000197 0.000090518 21 1 0.000088536 0.000000053 0.000017172 22 8 -0.000123155 -0.000055923 -0.000230429 23 8 -0.000121680 0.000055555 -0.000228204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343844 RMS 0.000077301 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 = 0.0006428970 Magnitude of analytic gradient = 0.0006421128 Magnitude of difference = 0.0000050238 Angle between gradients (degrees)= 0.4425 Pt 19 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 = 0.201144989 at pt 43 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 = 0.22580 NET REACTION COORDINATE UP TO THIS POINT = 4.85096 # OF POINTS ALONG THE PATH = 19 # 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 0.737588 0.770447 1.436678 2 6 0 0.814938 1.302809 -0.017716 3 6 0 0.816247 -1.301931 -0.021342 4 6 0 0.738361 -0.773696 1.434528 5 1 0 1.592861 1.157243 2.017052 6 1 0 -0.174144 1.164059 1.920776 7 1 0 1.594021 -1.161249 2.013827 8 1 0 -0.172976 -1.169567 1.917525 9 6 0 2.033908 0.672973 -0.666577 10 1 0 2.808022 1.311225 -1.061347 11 6 0 2.034583 -0.669066 -0.668443 12 1 0 2.809338 -1.305438 -1.064986 13 1 0 0.842170 -2.408687 -0.034342 14 1 0 0.839750 2.409623 -0.027637 15 6 0 -0.407636 0.779674 -0.821349 16 1 0 -0.460887 1.233276 -1.829550 17 6 0 -0.406850 -0.777789 -0.823524 18 1 0 -0.459634 -1.228628 -1.832988 19 6 0 -2.267132 -0.001695 0.392040 20 1 0 -3.327021 -0.001815 0.097367 21 1 0 -2.076097 -0.003118 1.475037 22 8 0 -1.656516 1.157346 -0.203133 23 8 0 -1.655353 -1.158446 -0.206381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550695 0.000000 3 C 2.535105 2.604743 0.000000 4 C 1.544144 2.535104 1.550695 0.000000 5 H 1.103602 2.183263 3.287204 2.190440 0.000000 6 H 1.104779 2.180662 3.291473 2.196359 1.769639 7 H 2.190440 3.287205 2.183262 1.103602 2.318494 8 H 2.196359 3.291471 2.180662 1.104779 2.922692 9 C 2.472575 1.517762 2.408167 2.861107 2.762409 10 H 3.289265 2.249804 3.446355 3.854839 3.313136 11 C 2.861106 2.408168 1.517762 2.472575 3.277562 12 H 3.854838 3.446355 2.249805 3.289266 4.128387 13 H 3.504530 3.711633 1.107136 2.200353 4.181819 14 H 2.200353 1.107136 3.711633 3.504529 2.513242 15 C 2.531859 1.553765 2.543812 2.969049 3.493003 16 H 3.509814 2.217049 3.365703 4.015014 4.361194 17 C 2.969054 2.543812 1.553765 2.531862 3.976438 18 H 4.015016 3.365697 2.217049 3.509817 4.972718 19 C 3.273501 3.371763 3.371753 3.273493 4.345497 20 H 4.348699 4.344089 4.344083 4.348693 5.406833 21 H 2.918337 3.505972 3.505954 2.918322 3.886060 22 O 2.927525 2.482665 3.492226 3.485153 3.935438 23 O 3.485174 3.492236 2.482667 2.927539 4.566942 6 7 8 9 10 6 H 0.000000 7 H 2.922691 0.000000 8 H 2.333628 1.769639 0.000000 9 C 3.436721 3.277565 3.865601 0.000000 10 H 4.219956 4.128392 4.890231 1.078175 0.000000 11 C 3.865602 2.762411 3.436721 1.342041 2.161975 12 H 4.890231 3.313137 4.219957 2.161975 2.616666 13 H 4.197606 2.513241 2.525020 3.364013 4.330942 14 H 2.525019 4.181821 4.197603 2.202319 2.479744 15 C 2.778763 3.976435 3.369873 2.448770 3.268119 16 H 3.761908 4.972719 4.460619 2.808994 3.358866 17 C 3.369882 3.493005 2.778766 2.843702 3.841346 18 H 4.460627 4.361195 3.761916 3.345796 4.209971 19 C 2.841939 4.345487 2.841922 4.480490 5.439971 20 H 3.824227 5.406825 3.824215 5.456968 6.380082 21 H 2.275611 3.886042 2.275581 4.683561 5.658211 22 O 2.590070 4.566923 3.480317 3.750816 4.548880 23 O 3.480345 3.935449 2.590085 4.144457 5.172230 11 12 13 14 15 11 C 0.000000 12 H 1.078175 0.000000 13 H 2.202320 2.479745 0.000000 14 H 3.364013 4.330942 4.818315 0.000000 15 C 2.843706 3.841351 3.513836 2.200610 0.000000 16 H 3.345810 4.209988 4.264343 2.514426 1.106824 17 C 2.448768 3.268116 2.200610 3.513836 1.557465 18 H 2.808983 3.358855 2.514430 4.264336 2.249309 19 C 4.480486 5.439965 3.955145 3.955161 2.353843 20 H 5.456966 6.380079 4.815863 4.815873 3.158729 21 H 4.683554 5.658200 4.072010 4.072039 2.944471 22 O 4.144455 5.172229 4.357581 2.798275 1.443790 23 O 3.750816 4.548877 2.798271 4.357592 2.385643 16 17 18 19 20 16 H 0.000000 17 C 2.249309 0.000000 18 H 2.461906 1.106824 0.000000 19 C 3.118194 2.353841 3.118198 0.000000 20 H 3.667858 3.158730 3.667867 1.100089 0.000000 21 H 3.880446 2.944466 3.880445 1.099718 1.860856 22 O 2.020031 2.385644 3.127591 1.438909 2.055369 23 O 3.127581 1.443789 2.020030 1.438907 2.055367 21 22 23 21 H 0.000000 22 O 2.083021 0.000000 23 O 2.083020 2.315795 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9947723 1.1846670 1.0819730 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1602756517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_IRC_5.chk" B after Tr= 0.000594 -0.000001 0.000894 Rot= 1.000000 0.000000 -0.000227 0.000000 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) = -0.113670916779 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=9.12D-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 0.000005210 0.000003436 0.000000251 2 6 -0.000006675 -0.000000095 -0.000001994 3 6 -0.000006612 0.000000081 -0.000002022 4 6 0.000005252 -0.000003523 0.000000200 5 1 -0.000000624 -0.000000198 0.000000103 6 1 -0.000005887 0.000000166 0.000001695 7 1 -0.000000619 0.000000186 0.000000103 8 1 -0.000005882 -0.000000196 0.000001687 9 6 -0.000001103 0.000001213 0.000009195 10 1 -0.000002035 -0.000001189 0.000002335 11 6 -0.000001090 -0.000001183 0.000009181 12 1 -0.000002021 0.000001168 0.000002304 13 1 0.000000013 0.000000527 -0.000000003 14 1 0.000000004 -0.000000529 0.000000002 15 6 -0.000028799 0.000007803 -0.000012961 16 1 0.000003492 -0.000003666 0.000000049 17 6 -0.000028683 -0.000007687 -0.000012937 18 1 0.000003472 0.000003645 0.000000037 19 6 0.000005135 0.000000487 -0.000019286 20 1 0.000360780 0.000000123 0.000085612 21 1 -0.000033382 0.000000567 -0.000356451 22 8 -0.000129970 -0.000207885 0.000146176 23 8 -0.000129975 0.000206746 0.000146725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360780 RMS 0.000079062 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 = 0.000000650 at pt 38 Maximum DWI gradient std dev = 0.540431637 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 0.737586 0.770450 1.436615 2 6 0 0.814907 1.302812 -0.017790 3 6 0 0.816216 -1.301934 -0.021417 4 6 0 0.738360 -0.773701 1.434465 5 1 0 1.592846 1.157262 2.016989 6 1 0 -0.174183 1.164025 1.920707 7 1 0 1.594008 -1.161270 2.013763 8 1 0 -0.173014 -1.169537 1.917456 9 6 0 2.033888 0.672972 -0.666600 10 1 0 2.808041 1.311232 -1.061315 11 6 0 2.034562 -0.669064 -0.668467 12 1 0 2.809372 -1.305455 -1.064964 13 1 0 0.842137 -2.408693 -0.034421 14 1 0 0.839715 2.409628 -0.027713 15 6 0 -0.407698 0.779684 -0.821384 16 1 0 -0.461092 1.233293 -1.829553 17 6 0 -0.406912 -0.777800 -0.823558 18 1 0 -0.459841 -1.228647 -1.832989 19 6 0 -2.267138 -0.001693 0.391618 20 1 0 -3.326224 -0.001812 0.096516 21 1 0 -2.076839 -0.003113 1.474103 22 8 0 -1.656416 1.157284 -0.202765 23 8 0 -1.655253 -1.158385 -0.206009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550704 0.000000 3 C 2.535116 2.604749 0.000000 4 C 1.544152 2.535115 1.550704 0.000000 5 H 1.103598 2.183278 3.287232 2.190456 0.000000 6 H 1.104793 2.180672 3.291457 2.196348 1.769663 7 H 2.190457 3.287235 2.183278 1.103599 2.318534 8 H 2.196349 3.291455 2.180673 1.104794 2.922698 9 C 2.472532 1.517751 2.408161 2.861071 2.762373 10 H 3.289207 2.249800 3.446359 3.854794 3.313059 11 C 2.861069 2.408160 1.517750 2.472531 3.277538 12 H 3.854812 3.446379 2.249816 3.289224 4.128359 13 H 3.504544 3.711643 1.107139 2.200363 4.181852 14 H 2.200362 1.107138 3.711642 3.504543 2.513252 15 C 2.531861 1.553766 2.543826 2.969059 3.493008 16 H 3.509830 2.217090 3.365746 4.015037 4.361230 17 C 2.969063 2.543826 1.553766 2.531863 3.976456 18 H 4.015038 3.365742 2.217090 3.509832 4.972768 19 C 3.273620 3.371698 3.371690 3.273613 4.345628 20 H 4.348195 4.343279 4.343274 4.348190 5.406378 21 H 2.919040 3.506192 3.506178 2.919028 3.886874 22 O 2.927193 2.482505 3.492070 3.484850 3.935101 23 O 3.484867 3.492078 2.482506 2.927203 4.566628 6 7 8 9 10 6 H 0.000000 7 H 2.922697 0.000000 8 H 2.333564 1.769664 0.000000 9 C 3.436694 3.277543 3.865566 0.000000 10 H 4.219926 4.128347 4.890192 1.078187 0.000000 11 C 3.865564 2.762375 3.436694 1.342037 2.161982 12 H 4.890211 3.313074 4.219944 2.162001 2.616690 13 H 4.197588 2.513252 2.525048 3.364013 4.330950 14 H 2.525046 4.181853 4.197586 2.202316 2.479741 15 C 2.778724 3.976455 3.369834 2.448813 3.268193 16 H 3.761856 4.972771 4.460567 2.809153 3.359091 17 C 3.369842 3.493010 2.778727 2.843744 3.841419 18 H 4.460573 4.361232 3.761862 3.345938 4.210168 19 C 2.842090 4.345621 2.842076 4.480381 5.439873 20 H 3.823900 5.406372 3.823889 5.456049 6.379174 21 H 2.276350 3.886860 2.276325 4.683778 5.658436 22 O 2.589632 4.566613 3.479930 3.750739 4.548866 23 O 3.479954 3.935110 2.589644 4.144366 5.172189 11 12 13 14 15 11 C 0.000000 12 H 1.078209 0.000000 13 H 2.202318 2.479751 0.000000 14 H 3.364011 4.330968 4.818327 0.000000 15 C 2.843746 3.841442 3.513851 2.200607 0.000000 16 H 3.345948 4.210199 4.264384 2.514456 1.106804 17 C 2.448810 3.268207 2.200607 3.513850 1.557486 18 H 2.809144 3.359094 2.514459 4.264377 2.249324 19 C 4.480378 5.439887 3.955092 3.955103 2.353601 20 H 5.456047 6.379189 4.815128 4.815135 3.157700 21 H 4.683772 5.658447 4.072209 4.072230 2.944158 22 O 4.144363 5.172208 4.357442 2.798157 1.443803 23 O 3.750738 4.548880 2.798154 4.357450 2.385622 16 17 18 19 20 16 H 0.000000 17 C 2.249324 0.000000 18 H 2.461943 1.106805 0.000000 19 C 3.117786 2.353600 3.117790 0.000000 20 H 3.666634 3.157701 3.666642 1.099431 0.000000 21 H 3.879882 2.944154 3.879881 1.099086 1.859760 22 O 2.020152 2.385622 3.127633 1.438575 2.054587 23 O 3.127625 1.443803 2.020151 1.438575 2.054587 21 22 23 21 H 0.000000 22 O 2.082106 0.000000 23 O 2.082106 2.315672 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949206 1.1847478 1.0820139 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1700934141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_IRC_5.chk" B after Tr= -0.000007 0.000000 -0.000025 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) = -0.113671548621 A.U. after 8 cycles NFock= 7 Conv=0.59D-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 -0.000004407 0.000000312 0.000000251 2 6 -0.000001814 0.000001113 -0.000000298 3 6 -0.000001121 -0.000001635 -0.000000635 4 6 -0.000004346 -0.000000801 0.000000702 5 1 -0.000000802 -0.000000211 -0.000000242 6 1 0.000000091 -0.000000110 -0.000000267 7 1 -0.000001266 0.000000414 -0.000000558 8 1 0.000000529 0.000000281 -0.000000486 9 6 0.000006043 0.000005305 0.000000228 10 1 -0.000005726 -0.000004916 0.000003452 11 6 0.000012779 -0.000012084 -0.000003232 12 1 -0.000013707 0.000011618 0.000007550 13 1 -0.000000166 0.000001661 -0.000000022 14 1 -0.000000173 -0.000001012 -0.000000017 15 6 0.000000046 0.000000492 -0.000003823 16 1 0.000000162 -0.000000030 -0.000000064 17 6 -0.000000020 -0.000000520 -0.000003833 18 1 0.000000154 0.000000042 -0.000000025 19 6 0.000016549 0.000000034 0.000016949 20 1 0.000000684 -0.000000005 0.000004309 21 1 0.000004356 0.000000009 0.000000917 22 8 -0.000003946 -0.000002833 -0.000010523 23 8 -0.000003900 0.000002876 -0.000010332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016949 RMS 0.000005084 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 = 0.0000422849 Magnitude of analytic gradient = 0.0000422318 Magnitude of difference = 0.0000003269 Angle between gradients (degrees)= 0.4374 Pt 20 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 = 0.910610490 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 0.737548 0.770449 1.436628 2 6 0 0.814911 1.302813 -0.017776 3 6 0 0.816221 -1.301935 -0.021403 4 6 0 0.738323 -0.773701 1.434477 5 1 0 1.592786 1.157262 2.017028 6 1 0 -0.174238 1.164020 1.920686 7 1 0 1.593948 -1.161271 2.013801 8 1 0 -0.173068 -1.169533 1.917435 9 6 0 2.033910 0.672975 -0.666558 10 1 0 2.808041 1.311207 -1.061238 11 6 0 2.034585 -0.669067 -0.668426 12 1 0 2.809358 -1.305418 -1.064881 13 1 0 0.842143 -2.408688 -0.034408 14 1 0 0.839720 2.409624 -0.027699 15 6 0 -0.407679 0.779683 -0.821391 16 1 0 -0.461058 1.233291 -1.829560 17 6 0 -0.406893 -0.777799 -0.823565 18 1 0 -0.459808 -1.228645 -1.832996 19 6 0 -2.267206 -0.001692 0.391492 20 1 0 -3.326242 -0.001812 0.096219 21 1 0 -2.077088 -0.003112 1.474006 22 8 0 -1.656395 1.157292 -0.202775 23 8 0 -1.655231 -1.158393 -0.206018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550705 0.000000 3 C 2.535117 2.604751 0.000000 4 C 1.544152 2.535116 1.550705 0.000000 5 H 1.103595 2.183277 3.287233 2.190455 0.000000 6 H 1.104792 2.180668 3.291452 2.196345 1.769662 7 H 2.190455 3.287234 2.183277 1.103595 2.318536 8 H 2.196345 3.291449 2.180669 1.104791 2.922694 9 C 2.472538 1.517752 2.408165 2.861077 2.762383 10 H 3.289178 2.249766 3.446318 3.854759 3.313044 11 C 2.861077 2.408165 1.517752 2.472538 3.277549 12 H 3.854759 3.446319 2.249767 3.289179 4.128317 13 H 3.504540 3.711638 1.107133 2.200360 4.181848 14 H 2.200360 1.107133 3.711638 3.504539 2.513250 15 C 2.531853 1.553766 2.543825 2.969051 3.493000 16 H 3.509823 2.217091 3.365746 4.015030 4.361226 17 C 2.969055 2.543825 1.553766 2.531854 3.976449 18 H 4.015032 3.365741 2.217091 3.509825 4.972764 19 C 3.273692 3.371748 3.371741 3.273686 4.345697 20 H 4.348272 4.343293 4.343289 4.348268 5.406459 21 H 2.919241 3.506353 3.506341 2.919230 3.887071 22 O 2.927158 2.482490 3.492066 3.484825 3.935061 23 O 3.484840 3.492073 2.482491 2.927167 4.566597 6 7 8 9 10 6 H 0.000000 7 H 2.922693 0.000000 8 H 2.333556 1.769661 0.000000 9 C 3.436695 3.277552 3.865567 0.000000 10 H 4.219896 4.128320 4.890150 1.078143 0.000000 11 C 3.865567 2.762384 3.436695 1.342043 2.161948 12 H 4.890151 3.313046 4.219897 2.161948 2.616628 13 H 4.197579 2.513249 2.525044 3.364011 4.330907 14 H 2.525043 4.181850 4.197577 2.202312 2.479719 15 C 2.778704 3.976446 3.369815 2.448819 3.268164 16 H 3.761836 4.972766 4.460546 2.809162 3.359076 17 C 3.369822 3.493001 2.778706 2.843750 3.841384 18 H 4.460553 4.361227 3.761841 3.345947 4.210141 19 C 2.842154 4.345690 2.842141 4.480429 5.439877 20 H 3.824000 5.406454 3.823991 5.456042 6.379119 21 H 2.276523 3.887057 2.276501 4.683952 5.658566 22 O 2.589580 4.566583 3.479895 3.750734 4.548828 23 O 3.479916 3.935069 2.589591 4.144365 5.172149 11 12 13 14 15 11 C 0.000000 12 H 1.078143 0.000000 13 H 2.202313 2.479720 0.000000 14 H 3.364011 4.330907 4.818317 0.000000 15 C 2.843752 3.841388 3.513845 2.200604 0.000000 16 H 3.345957 4.210154 4.264377 2.514455 1.106803 17 C 2.448817 3.268162 2.200604 3.513845 1.557484 18 H 2.809154 3.359068 2.514458 4.264372 2.249321 19 C 4.480427 5.439874 3.955132 3.955143 2.353609 20 H 5.456041 6.379117 4.815138 4.815145 3.157651 21 H 4.683947 5.658559 4.072347 4.072368 2.944239 22 O 4.144364 5.172148 4.357437 2.798138 1.443803 23 O 3.750734 4.548825 2.798135 4.357445 2.385626 16 17 18 19 20 16 H 0.000000 17 C 2.249321 0.000000 18 H 2.461938 1.106804 0.000000 19 C 3.117761 2.353608 3.117764 0.000000 20 H 3.666523 3.157651 3.666530 1.099429 0.000000 21 H 3.879922 2.944235 3.879921 1.099082 1.859754 22 O 2.020157 2.385627 3.127641 1.438572 2.054583 23 O 3.127634 1.443802 2.020156 1.438572 2.054582 21 22 23 21 H 0.000000 22 O 2.082094 0.000000 23 O 2.082094 2.315688 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949305 1.1847449 1.0820064 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1701554222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_IRC_5.chk" B after Tr= -0.000008 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) = -0.113671538863 A.U. after 7 cycles NFock= 6 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 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 -0.000004130 -0.000000403 -0.000000731 2 6 -0.000002518 -0.000001547 0.000000136 3 6 -0.000002484 0.000001519 0.000000090 4 6 -0.000004097 0.000000329 -0.000000743 5 1 0.000000098 0.000000169 0.000000367 6 1 -0.000000781 0.000000291 0.000000220 7 1 0.000000097 -0.000000172 0.000000358 8 1 -0.000000770 -0.000000301 0.000000213 9 6 -0.000010347 -0.000009322 0.000008630 10 1 0.000010619 0.000008901 -0.000004872 11 6 -0.000010222 0.000009191 0.000008547 12 1 0.000010485 -0.000008741 -0.000004797 13 1 -0.000000160 -0.000001377 0.000000000 14 1 -0.000000165 0.000001390 0.000000010 15 6 0.000000400 0.000000137 -0.000003305 16 1 0.000000166 0.000000187 -0.000000486 17 6 0.000000392 -0.000000138 -0.000003285 18 1 0.000000159 -0.000000191 -0.000000483 19 6 0.000017165 0.000000027 0.000018115 20 1 -0.000001399 -0.000000005 0.000004358 21 1 0.000005049 0.000000008 0.000002835 22 8 -0.000003796 -0.000001947 -0.000012675 23 8 -0.000003757 0.000001994 -0.000012503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018115 RMS 0.000005473 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 = 0.0000449795 Magnitude of analytic gradient = 0.0000454626 Magnitude of difference = 0.0000033784 Angle between gradients (degrees)= 4.2375 Pt 20 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 = 0.904277789 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 0.737548 0.770449 1.436627 2 6 0 0.814911 1.302813 -0.017776 3 6 0 0.816221 -1.301935 -0.021403 4 6 0 0.738322 -0.773701 1.434477 5 1 0 1.592787 1.157262 2.017028 6 1 0 -0.174238 1.164021 1.920687 7 1 0 1.593948 -1.161271 2.013800 8 1 0 -0.173068 -1.169534 1.917435 9 6 0 2.033910 0.672975 -0.666557 10 1 0 2.808041 1.311206 -1.061235 11 6 0 2.034585 -0.669067 -0.668425 12 1 0 2.809359 -1.305419 -1.064877 13 1 0 0.842142 -2.408688 -0.034408 14 1 0 0.839719 2.409624 -0.027699 15 6 0 -0.407679 0.779683 -0.821392 16 1 0 -0.461057 1.233291 -1.829561 17 6 0 -0.406893 -0.777799 -0.823566 18 1 0 -0.459806 -1.228645 -1.832997 19 6 0 -2.267202 -0.001693 0.391500 20 1 0 -3.326246 -0.001812 0.096240 21 1 0 -2.077067 -0.003112 1.474014 22 8 0 -1.656397 1.157292 -0.202780 23 8 0 -1.655233 -1.158393 -0.206022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550705 0.000000 3 C 2.535117 2.604750 0.000000 4 C 1.544152 2.535116 1.550705 0.000000 5 H 1.103595 2.183278 3.287233 2.190455 0.000000 6 H 1.104792 2.180669 3.291452 2.196345 1.769662 7 H 2.190455 3.287234 2.183277 1.103595 2.318535 8 H 2.196345 3.291450 2.180669 1.104791 2.922694 9 C 2.472537 1.517752 2.408165 2.861077 2.762381 10 H 3.289176 2.249765 3.446318 3.854757 3.313041 11 C 2.861076 2.408165 1.517752 2.472538 3.277548 12 H 3.854758 3.446320 2.249767 3.289178 4.128315 13 H 3.504540 3.711638 1.107133 2.200360 4.181848 14 H 2.200360 1.107133 3.711638 3.504539 2.513250 15 C 2.531853 1.553766 2.543825 2.969051 3.493001 16 H 3.509823 2.217091 3.365745 4.015030 4.361226 17 C 2.969055 2.543825 1.553766 2.531855 3.976449 18 H 4.015032 3.365741 2.217091 3.509825 4.972764 19 C 3.273685 3.371745 3.371738 3.273679 4.345691 20 H 4.348269 4.343296 4.343292 4.348264 5.406455 21 H 2.919221 3.506339 3.506327 2.919210 3.887051 22 O 2.927161 2.482492 3.492067 3.484827 3.935065 23 O 3.484843 3.492074 2.482493 2.927171 4.566600 6 7 8 9 10 6 H 0.000000 7 H 2.922693 0.000000 8 H 2.333557 1.769661 0.000000 9 C 3.436695 3.277551 3.865566 0.000000 10 H 4.219894 4.128318 4.890149 1.078142 0.000000 11 C 3.865567 2.762383 3.436695 1.342043 2.161947 12 H 4.890151 3.313044 4.219896 2.161949 2.616628 13 H 4.197579 2.513249 2.525044 3.364011 4.330906 14 H 2.525043 4.181850 4.197577 2.202312 2.479719 15 C 2.778706 3.976447 3.369816 2.448819 3.268164 16 H 3.761837 4.972765 4.460547 2.809161 3.359076 17 C 3.369824 3.493001 2.778707 2.843749 3.841384 18 H 4.460554 4.361227 3.761842 3.345947 4.210141 19 C 2.842147 4.345683 2.842135 4.480426 5.439874 20 H 3.823993 5.406449 3.823984 5.456048 6.379125 21 H 2.276505 3.887037 2.276483 4.683937 5.658551 22 O 2.589585 4.566585 3.479898 3.750735 4.548828 23 O 3.479920 3.935073 2.589596 4.144366 5.172149 11 12 13 14 15 11 C 0.000000 12 H 1.078144 0.000000 13 H 2.202313 2.479720 0.000000 14 H 3.364011 4.330908 4.818317 0.000000 15 C 2.843752 3.841389 3.513845 2.200604 0.000000 16 H 3.345957 4.210155 4.264377 2.514455 1.106803 17 C 2.448817 3.268163 2.200604 3.513845 1.557484 18 H 2.809154 3.359069 2.514457 4.264372 2.249321 19 C 4.480424 5.439872 3.955129 3.955140 2.353610 20 H 5.456047 6.379125 4.815141 4.815148 3.157660 21 H 4.683933 5.658545 4.072335 4.072356 2.944234 22 O 4.144364 5.172150 4.357437 2.798140 1.443803 23 O 3.750735 4.548827 2.798137 4.357445 2.385626 16 17 18 19 20 16 H 0.000000 17 C 2.249321 0.000000 18 H 2.461939 1.106804 0.000000 19 C 3.117764 2.353609 3.117768 0.000000 20 H 3.666537 3.157661 3.666545 1.099432 0.000000 21 H 3.879921 2.944231 3.879921 1.099086 1.859760 22 O 2.020156 2.385626 3.127640 1.438574 2.054587 23 O 3.127633 1.443802 2.020155 1.438574 2.054587 21 22 23 21 H 0.000000 22 O 2.082099 0.000000 23 O 2.082100 2.315688 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949296 1.1847449 1.0820069 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1701347192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_IRC_5.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) = -0.113671539911 A.U. after 5 cycles NFock= 4 Conv=0.63D-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 -0.000004114 -0.000000304 -0.000000582 2 6 -0.000002580 -0.000001501 0.000000205 3 6 -0.000002494 0.000001453 0.000000114 4 6 -0.000004080 0.000000354 -0.000000725 5 1 -0.000000011 0.000000124 0.000000297 6 1 -0.000000695 0.000000239 0.000000166 7 1 0.000000126 -0.000000185 0.000000378 8 1 -0.000000820 -0.000000305 0.000000234 9 6 -0.000010478 -0.000009547 0.000008784 10 1 0.000010863 0.000009117 -0.000005065 11 6 -0.000009902 0.000008953 0.000008475 12 1 0.000010178 -0.000008503 -0.000004742 13 1 -0.000000159 -0.000001360 0.000000001 14 1 -0.000000167 0.000001395 0.000000013 15 6 0.000000229 0.000000121 -0.000003374 16 1 0.000000183 0.000000175 -0.000000514 17 6 0.000000209 -0.000000128 -0.000003354 18 1 0.000000176 -0.000000176 -0.000000507 19 6 0.000017163 0.000000020 0.000017970 20 1 0.000000641 -0.000000006 0.000004731 21 1 0.000004757 0.000000009 0.000000836 22 8 -0.000004532 -0.000002975 -0.000011765 23 8 -0.000004493 0.000003030 -0.000011575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017970 RMS 0.000005423 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 = 0.0000451126 Magnitude of analytic gradient = 0.0000450437 Magnitude of difference = 0.0000003193 Angle between gradients (degrees)= 0.3963 Pt 20 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 = 0.904939662 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 0.737548 0.770449 1.436628 2 6 0 0.814911 1.302813 -0.017775 3 6 0 0.816221 -1.301935 -0.021403 4 6 0 0.738322 -0.773701 1.434477 5 1 0 1.592786 1.157262 2.017029 6 1 0 -0.174238 1.164020 1.920687 7 1 0 1.593948 -1.161271 2.013801 8 1 0 -0.173068 -1.169534 1.917435 9 6 0 2.033910 0.672975 -0.666557 10 1 0 2.808041 1.311207 -1.061234 11 6 0 2.034585 -0.669066 -0.668425 12 1 0 2.809360 -1.305419 -1.064877 13 1 0 0.842143 -2.408688 -0.034408 14 1 0 0.839720 2.409624 -0.027698 15 6 0 -0.407678 0.779683 -0.821391 16 1 0 -0.461056 1.233291 -1.829560 17 6 0 -0.406892 -0.777799 -0.823565 18 1 0 -0.459807 -1.228645 -1.832997 19 6 0 -2.267206 -0.001692 0.391495 20 1 0 -3.326246 -0.001812 0.096226 21 1 0 -2.077081 -0.003112 1.474011 22 8 0 -1.656395 1.157292 -0.202778 23 8 0 -1.655231 -1.158394 -0.206020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550705 0.000000 3 C 2.535117 2.604750 0.000000 4 C 1.544152 2.535116 1.550705 0.000000 5 H 1.103595 2.183278 3.287234 2.190455 0.000000 6 H 1.104792 2.180668 3.291452 2.196345 1.769662 7 H 2.190455 3.287234 2.183277 1.103595 2.318536 8 H 2.196345 3.291450 2.180669 1.104792 2.922694 9 C 2.472538 1.517752 2.408165 2.861077 2.762382 10 H 3.289176 2.249765 3.446317 3.854757 3.313042 11 C 2.861077 2.408165 1.517752 2.472538 3.277548 12 H 3.854758 3.446320 2.249767 3.289178 4.128316 13 H 3.504540 3.711638 1.107133 2.200360 4.181849 14 H 2.200360 1.107133 3.711638 3.504539 2.513250 15 C 2.531853 1.553766 2.543825 2.969051 3.493000 16 H 3.509823 2.217091 3.365745 4.015030 4.361226 17 C 2.969055 2.543825 1.553766 2.531854 3.976449 18 H 4.015031 3.365741 2.217091 3.509825 4.972764 19 C 3.273690 3.371748 3.371741 3.273684 4.345696 20 H 4.348274 4.343297 4.343293 4.348269 5.406460 21 H 2.919235 3.506350 3.506337 2.919224 3.887064 22 O 2.927159 2.482491 3.492067 3.484826 3.935063 23 O 3.484841 3.492074 2.482492 2.927169 4.566599 6 7 8 9 10 6 H 0.000000 7 H 2.922693 0.000000 8 H 2.333557 1.769661 0.000000 9 C 3.436695 3.277551 3.865566 0.000000 10 H 4.219894 4.128318 4.890149 1.078142 0.000000 11 C 3.865567 2.762383 3.436695 1.342043 2.161947 12 H 4.890151 3.313045 4.219897 2.161949 2.616628 13 H 4.197579 2.513249 2.525044 3.364011 4.330906 14 H 2.525043 4.181850 4.197577 2.202312 2.479719 15 C 2.778705 3.976446 3.369816 2.448819 3.268164 16 H 3.761837 4.972765 4.460547 2.809162 3.359077 17 C 3.369823 3.493001 2.778707 2.843750 3.841384 18 H 4.460553 4.361227 3.761841 3.345947 4.210142 19 C 2.842152 4.345689 2.842140 4.480429 5.439877 20 H 3.824000 5.406455 3.823991 5.456047 6.379123 21 H 2.276517 3.887051 2.276496 4.683948 5.658562 22 O 2.589582 4.566584 3.479897 3.750734 4.548828 23 O 3.479918 3.935071 2.589593 4.144366 5.172149 11 12 13 14 15 11 C 0.000000 12 H 1.078144 0.000000 13 H 2.202313 2.479720 0.000000 14 H 3.364011 4.330908 4.818317 0.000000 15 C 2.843752 3.841389 3.513845 2.200604 0.000000 16 H 3.345957 4.210155 4.264377 2.514455 1.106803 17 C 2.448817 3.268163 2.200604 3.513845 1.557484 18 H 2.809154 3.359070 2.514458 4.264372 2.249321 19 C 4.480427 5.439875 3.955132 3.955143 2.353611 20 H 5.456046 6.379123 4.815141 4.815148 3.157656 21 H 4.683944 5.658556 4.072345 4.072365 2.944239 22 O 4.144364 5.172150 4.357437 2.798138 1.443803 23 O 3.750734 4.548827 2.798136 4.357445 2.385626 16 17 18 19 20 16 H 0.000000 17 C 2.249321 0.000000 18 H 2.461938 1.106804 0.000000 19 C 3.117763 2.353610 3.117766 0.000000 20 H 3.666530 3.157657 3.666537 1.099432 0.000000 21 H 3.879924 2.944236 3.879923 1.099086 1.859759 22 O 2.020157 2.385626 3.127640 1.438574 2.054587 23 O 3.127634 1.443802 2.020156 1.438574 2.054586 21 22 23 21 H 0.000000 22 O 2.082098 0.000000 23 O 2.082099 2.315688 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949301 1.1847447 1.0820064 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1701202908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_IRC_5.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) = -0.113671539249 A.U. after 5 cycles NFock= 4 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 -0.000004124 -0.000000324 -0.000000589 2 6 -0.000002574 -0.000001507 0.000000196 3 6 -0.000002486 0.000001451 0.000000119 4 6 -0.000004092 0.000000306 -0.000000661 5 1 0.000000003 0.000000127 0.000000303 6 1 -0.000000699 0.000000246 0.000000173 7 1 0.000000064 -0.000000159 0.000000340 8 1 -0.000000756 -0.000000280 0.000000200 9 6 -0.000010496 -0.000009562 0.000008794 10 1 0.000010886 0.000009134 -0.000005076 11 6 -0.000009879 0.000008936 0.000008486 12 1 0.000010167 -0.000008489 -0.000004726 13 1 -0.000000159 -0.000001351 0.000000002 14 1 -0.000000166 0.000001397 0.000000012 15 6 0.000000260 0.000000119 -0.000003358 16 1 0.000000174 0.000000182 -0.000000510 17 6 0.000000248 -0.000000124 -0.000003339 18 1 0.000000168 -0.000000182 -0.000000503 19 6 0.000017207 0.000000022 0.000018019 20 1 0.000000349 -0.000000006 0.000004714 21 1 0.000004830 0.000000009 0.000001094 22 8 -0.000004480 -0.000002833 -0.000011932 23 8 -0.000004445 0.000002886 -0.000011759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018019 RMS 0.000005436 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 = 0.0000451151 Magnitude of analytic gradient = 0.0000451538 Magnitude of difference = 0.0000002037 Angle between gradients (degrees)= 0.2539 Pt 20 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 = 0.904534575 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 0.737547 0.770449 1.436628 2 6 0 0.814911 1.302813 -0.017775 3 6 0 0.816221 -1.301934 -0.021403 4 6 0 0.738322 -0.773701 1.434477 5 1 0 1.592787 1.157263 2.017029 6 1 0 -0.174240 1.164022 1.920687 7 1 0 1.593949 -1.161271 2.013802 8 1 0 -0.173070 -1.169534 1.917436 9 6 0 2.033907 0.672972 -0.666555 10 1 0 2.808079 1.311238 -1.061253 11 6 0 2.034582 -0.669064 -0.668423 12 1 0 2.809397 -1.305450 -1.064895 13 1 0 0.842142 -2.408693 -0.034407 14 1 0 0.839720 2.409629 -0.027699 15 6 0 -0.407678 0.779683 -0.821392 16 1 0 -0.461056 1.233291 -1.829562 17 6 0 -0.406892 -0.777799 -0.823565 18 1 0 -0.459806 -1.228645 -1.832998 19 6 0 -2.267203 -0.001693 0.391498 20 1 0 -3.326246 -0.001812 0.096236 21 1 0 -2.077071 -0.003112 1.474013 22 8 0 -1.656396 1.157292 -0.202779 23 8 0 -1.655232 -1.158393 -0.206022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550704 0.000000 3 C 2.535116 2.604750 0.000000 4 C 1.544152 2.535116 1.550704 0.000000 5 H 1.103597 2.183279 3.287235 2.190457 0.000000 6 H 1.104794 2.180670 3.291453 2.196346 1.769665 7 H 2.190456 3.287236 2.183279 1.103597 2.318537 8 H 2.196346 3.291451 2.180670 1.104794 2.922697 9 C 2.472534 1.517750 2.408160 2.861073 2.762381 10 H 3.289219 2.249808 3.446369 3.854807 3.313075 11 C 2.861072 2.408160 1.517750 2.472535 3.277545 12 H 3.854807 3.446371 2.249809 3.289221 4.128360 13 H 3.504544 3.711643 1.107139 2.200364 4.181854 14 H 2.200364 1.107139 3.711643 3.504544 2.513254 15 C 2.531853 1.553766 2.543824 2.969051 3.493002 16 H 3.509824 2.217092 3.365746 4.015031 4.361229 17 C 2.969055 2.543825 1.553766 2.531854 3.976451 18 H 4.015032 3.365741 2.217091 3.509826 4.972767 19 C 3.273686 3.371745 3.371738 3.273680 4.345694 20 H 4.348270 4.343296 4.343292 4.348265 5.406458 21 H 2.919225 3.506342 3.506329 2.919214 3.887056 22 O 2.927160 2.482491 3.492066 3.484826 3.935066 23 O 3.484842 3.492073 2.482492 2.927170 4.566602 6 7 8 9 10 6 H 0.000000 7 H 2.922696 0.000000 8 H 2.333558 1.769664 0.000000 9 C 3.436694 3.277549 3.865564 0.000000 10 H 4.219937 4.128363 4.890202 1.078199 0.000000 11 C 3.865565 2.762382 3.436694 1.342037 2.161992 12 H 4.890203 3.313077 4.219939 2.161993 2.616692 13 H 4.197585 2.513252 2.525047 3.364011 4.330959 14 H 2.525047 4.181855 4.197583 2.202316 2.479745 15 C 2.778706 3.976448 3.369817 2.448816 3.268208 16 H 3.761839 4.972768 4.460549 2.809161 3.359110 17 C 3.369824 3.493003 2.778708 2.843745 3.841434 18 H 4.460556 4.361229 3.761843 3.345944 4.210187 19 C 2.842148 4.345686 2.842135 4.480423 5.439923 20 H 3.823994 5.406452 3.823985 5.456044 6.379171 21 H 2.276508 3.887042 2.276485 4.683937 5.658603 22 O 2.589583 4.566586 3.479897 3.750732 4.548870 23 O 3.479919 3.935074 2.589594 4.144362 5.172200 11 12 13 14 15 11 C 0.000000 12 H 1.078201 0.000000 13 H 2.202317 2.479746 0.000000 14 H 3.364011 4.330961 4.818327 0.000000 15 C 2.843748 3.841439 3.513850 2.200607 0.000000 16 H 3.345954 4.210201 4.264382 2.514458 1.106804 17 C 2.448814 3.268206 2.200607 3.513850 1.557484 18 H 2.809153 3.359103 2.514460 4.264377 2.249322 19 C 4.480421 5.439921 3.955133 3.955144 2.353610 20 H 5.456043 6.379170 4.815143 4.815150 3.157659 21 H 4.683932 5.658597 4.072341 4.072361 2.944236 22 O 4.144360 5.172200 4.357441 2.798141 1.443803 23 O 3.750732 4.548869 2.798139 4.357449 2.385626 16 17 18 19 20 16 H 0.000000 17 C 2.249321 0.000000 18 H 2.461939 1.106805 0.000000 19 C 3.117765 2.353609 3.117768 0.000000 20 H 3.666536 3.157660 3.666543 1.099432 0.000000 21 H 3.879923 2.944232 3.879922 1.099086 1.859760 22 O 2.020157 2.385626 3.127641 1.438574 2.054587 23 O 3.127634 1.443802 2.020156 1.438574 2.054587 21 22 23 21 H 0.000000 22 O 2.082099 0.000000 23 O 2.082099 2.315688 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949287 1.1847445 1.0820062 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1698503462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_IRC_5.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) = -0.113671539741 A.U. after 5 cycles NFock= 4 Conv=0.60D-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 -0.000004289 0.000000418 0.000000505 2 6 -0.000001480 0.000001405 -0.000000258 3 6 -0.000001413 -0.000001445 -0.000000333 4 6 -0.000004252 -0.000000457 0.000000452 5 1 -0.000000827 -0.000000235 -0.000000264 6 1 0.000000159 -0.000000125 -0.000000257 7 1 -0.000000785 0.000000217 -0.000000247 8 1 0.000000129 0.000000099 -0.000000237 9 6 0.000009776 0.000009083 -0.000001583 10 1 -0.000010141 -0.000008622 0.000005660 11 6 0.000010212 -0.000009466 -0.000001866 12 1 -0.000010653 0.000009027 0.000005939 13 1 -0.000000168 0.000001401 -0.000000004 14 1 -0.000000171 -0.000001371 0.000000001 15 6 0.000000124 0.000000480 -0.000003795 16 1 0.000000199 -0.000000038 -0.000000047 17 6 0.000000106 -0.000000485 -0.000003780 18 1 0.000000192 0.000000035 -0.000000041 19 6 0.000017066 0.000000019 0.000017870 20 1 0.000000632 -0.000000006 0.000004764 21 1 0.000004794 0.000000008 0.000000905 22 8 -0.000004625 -0.000002921 -0.000011790 23 8 -0.000004585 0.000002979 -0.000011593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017870 RMS 0.000005232 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 = 0.0000434766 Magnitude of analytic gradient = 0.0000434594 Magnitude of difference = 0.0000002054 Angle between gradients (degrees)= 0.2698 Pt 20 Step number 6 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 = 0.904842327 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 0.737546 0.770449 1.436628 2 6 0 0.814910 1.302812 -0.017775 3 6 0 0.816220 -1.301934 -0.021403 4 6 0 0.738321 -0.773701 1.434477 5 1 0 1.592787 1.157263 2.017030 6 1 0 -0.174242 1.164022 1.920688 7 1 0 1.593949 -1.161271 2.013802 8 1 0 -0.173071 -1.169535 1.917436 9 6 0 2.033906 0.672972 -0.666554 10 1 0 2.808083 1.311243 -1.061256 11 6 0 2.034582 -0.669064 -0.668423 12 1 0 2.809390 -1.305445 -1.064894 13 1 0 0.842142 -2.408693 -0.034408 14 1 0 0.839719 2.409629 -0.027698 15 6 0 -0.407678 0.779683 -0.821393 16 1 0 -0.461056 1.233292 -1.829563 17 6 0 -0.406892 -0.777799 -0.823566 18 1 0 -0.459806 -1.228646 -1.832999 19 6 0 -2.267196 -0.001692 0.391506 20 1 0 -3.326243 -0.001812 0.096258 21 1 0 -2.077049 -0.003112 1.474018 22 8 0 -1.656397 1.157291 -0.202782 23 8 0 -1.655233 -1.158392 -0.206024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550704 0.000000 3 C 2.535116 2.604750 0.000000 4 C 1.544152 2.535116 1.550704 0.000000 5 H 1.103598 2.183279 3.287235 2.190457 0.000000 6 H 1.104794 2.180670 3.291454 2.196347 1.769666 7 H 2.190456 3.287235 2.183279 1.103597 2.318537 8 H 2.196347 3.291451 2.180670 1.104794 2.922697 9 C 2.472534 1.517750 2.408160 2.861072 2.762381 10 H 3.289226 2.249814 3.446376 3.854814 3.313081 11 C 2.861073 2.408161 1.517750 2.472535 3.277546 12 H 3.854800 3.446362 2.249802 3.289214 4.128354 13 H 3.504544 3.711642 1.107138 2.200363 4.181854 14 H 2.200364 1.107139 3.711643 3.504544 2.513254 15 C 2.531853 1.553766 2.543825 2.969051 3.493003 16 H 3.509824 2.217092 3.365746 4.015031 4.361229 17 C 2.969055 2.543825 1.553766 2.531855 3.976452 18 H 4.015033 3.365742 2.217091 3.509826 4.972767 19 C 3.273676 3.371739 3.371732 3.273670 4.345684 20 H 4.348259 4.343293 4.343290 4.348255 5.406447 21 H 2.919202 3.506325 3.506313 2.919192 3.887033 22 O 2.927162 2.482492 3.492066 3.484827 3.935068 23 O 3.484842 3.492073 2.482493 2.927171 4.566603 6 7 8 9 10 6 H 0.000000 7 H 2.922696 0.000000 8 H 2.333559 1.769664 0.000000 9 C 3.436694 3.277548 3.865564 0.000000 10 H 4.219944 4.128369 4.890209 1.078207 0.000000 11 C 3.865566 2.762382 3.436695 1.342037 2.161998 12 H 4.890196 3.313073 4.219933 2.161986 2.616690 13 H 4.197585 2.513252 2.525047 3.364010 4.330965 14 H 2.525047 4.181856 4.197584 2.202317 2.479748 15 C 2.778707 3.976449 3.369819 2.448815 3.268212 16 H 3.761840 4.972768 4.460551 2.809160 3.359113 17 C 3.369826 3.493004 2.778709 2.843745 3.841440 18 H 4.460557 4.361230 3.761844 3.345944 4.210192 19 C 2.842138 4.345677 2.842126 4.480418 5.439924 20 H 3.823980 5.406441 3.823972 5.456044 6.379178 21 H 2.276487 3.887020 2.276466 4.683918 5.658592 22 O 2.589586 4.566588 3.479900 3.750732 4.548875 23 O 3.479920 3.935075 2.589597 4.144361 5.172206 11 12 13 14 15 11 C 0.000000 12 H 1.078191 0.000000 13 H 2.202316 2.479742 0.000000 14 H 3.364012 4.330953 4.818327 0.000000 15 C 2.843749 3.841429 3.513849 2.200608 0.000000 16 H 3.345955 4.210192 4.264382 2.514458 1.106804 17 C 2.448814 3.268198 2.200607 3.513850 1.557484 18 H 2.809153 3.359096 2.514460 4.264378 2.249322 19 C 4.480416 5.439908 3.955128 3.955139 2.353609 20 H 5.456043 6.379163 4.815141 4.815148 3.157663 21 H 4.683915 5.658571 4.072326 4.072347 2.944228 22 O 4.144361 5.172191 4.357441 2.798143 1.443803 23 O 3.750732 4.548861 2.798140 4.357449 2.385626 16 17 18 19 20 16 H 0.000000 17 C 2.249322 0.000000 18 H 2.461940 1.106804 0.000000 19 C 3.117767 2.353608 3.117771 0.000000 20 H 3.666547 3.157664 3.666554 1.099432 0.000000 21 H 3.879919 2.944224 3.879918 1.099086 1.859760 22 O 2.020157 2.385626 3.127640 1.438574 2.054587 23 O 3.127633 1.443802 2.020156 1.438574 2.054587 21 22 23 21 H 0.000000 22 O 2.082100 0.000000 23 O 2.082100 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 1.1847453 1.0820075 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1699022459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_IRC_5.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) = -0.113671540809 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 -0.000004225 0.000000594 0.000000767 2 6 -0.000001241 0.000001573 -0.000000360 3 6 -0.000001677 -0.000001231 -0.000000184 4 6 -0.000004205 -0.000000448 0.000000490 5 1 -0.000001081 -0.000000350 -0.000000441 6 1 0.000000405 -0.000000221 -0.000000376 7 1 -0.000000829 0.000000235 -0.000000276 8 1 0.000000183 0.000000121 -0.000000267 9 6 0.000011951 0.000011374 -0.000002804 10 1 -0.000012783 -0.000010881 0.000007087 11 6 0.000007245 -0.000006517 -0.000000448 12 1 -0.000007174 0.000006129 0.000004236 13 1 -0.000000169 0.000001139 -0.000000002 14 1 -0.000000169 -0.000001596 -0.000000001 15 6 0.000000096 0.000000484 -0.000003770 16 1 0.000000195 -0.000000042 -0.000000035 17 6 0.000000125 -0.000000469 -0.000003725 18 1 0.000000188 0.000000028 -0.000000057 19 6 0.000016932 0.000000016 0.000017730 20 1 0.000000705 -0.000000005 0.000004750 21 1 0.000004749 0.000000010 0.000000819 22 8 -0.000004624 -0.000002945 -0.000011655 23 8 -0.000004595 0.000003003 -0.000011479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017730 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 = 0.0000432795 Magnitude of analytic gradient = 0.0000432445 Magnitude of difference = 0.0000002890 Angle between gradients (degrees)= 0.3799 Pt 20 Step number 7 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 = 0.905443295 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 0.737547 0.770449 1.436628 2 6 0 0.814911 1.302813 -0.017775 3 6 0 0.816221 -1.301935 -0.021403 4 6 0 0.738322 -0.773701 1.434477 5 1 0 1.592786 1.157262 2.017028 6 1 0 -0.174238 1.164021 1.920687 7 1 0 1.593947 -1.161271 2.013801 8 1 0 -0.173068 -1.169533 1.917435 9 6 0 2.033910 0.672975 -0.666557 10 1 0 2.808040 1.311207 -1.061237 11 6 0 2.034585 -0.669067 -0.668425 12 1 0 2.809358 -1.305419 -1.064878 13 1 0 0.842142 -2.408688 -0.034407 14 1 0 0.839720 2.409624 -0.027699 15 6 0 -0.407678 0.779683 -0.821392 16 1 0 -0.461056 1.233291 -1.829561 17 6 0 -0.406892 -0.777799 -0.823565 18 1 0 -0.459806 -1.228645 -1.832997 19 6 0 -2.267201 -0.001693 0.391500 20 1 0 -3.326244 -0.001812 0.096242 21 1 0 -2.077066 -0.003112 1.474014 22 8 0 -1.656396 1.157292 -0.202779 23 8 0 -1.655232 -1.158393 -0.206022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550705 0.000000 3 C 2.535117 2.604750 0.000000 4 C 1.544152 2.535116 1.550705 0.000000 5 H 1.103595 2.183277 3.287233 2.190455 0.000000 6 H 1.104791 2.180668 3.291452 2.196345 1.769661 7 H 2.190455 3.287234 2.183277 1.103595 2.318535 8 H 2.196345 3.291450 2.180669 1.104791 2.922694 9 C 2.472538 1.517752 2.408165 2.861077 2.762382 10 H 3.289177 2.249766 3.446318 3.854759 3.313043 11 C 2.861077 2.408165 1.517752 2.472538 3.277548 12 H 3.854758 3.446319 2.249767 3.289178 4.128316 13 H 3.504540 3.711638 1.107133 2.200360 4.181848 14 H 2.200360 1.107133 3.711638 3.504539 2.513250 15 C 2.531853 1.553766 2.543825 2.969051 3.493000 16 H 3.509823 2.217091 3.365746 4.015030 4.361226 17 C 2.969055 2.543825 1.553766 2.531855 3.976449 18 H 4.015032 3.365741 2.217091 3.509825 4.972764 19 C 3.273684 3.371744 3.371737 3.273678 4.345689 20 H 4.348267 4.343295 4.343291 4.348262 5.406452 21 H 2.919220 3.506338 3.506326 2.919208 3.887048 22 O 2.927160 2.482491 3.492066 3.484826 3.935064 23 O 3.484842 3.492074 2.482493 2.927170 4.566599 6 7 8 9 10 6 H 0.000000 7 H 2.922692 0.000000 8 H 2.333557 1.769661 0.000000 9 C 3.436695 3.277551 3.865566 0.000000 10 H 4.219895 4.128320 4.890150 1.078142 0.000000 11 C 3.865567 2.762383 3.436695 1.342043 2.161947 12 H 4.890151 3.313045 4.219896 2.161948 2.616628 13 H 4.197579 2.513249 2.525044 3.364011 4.330906 14 H 2.525043 4.181850 4.197577 2.202312 2.479719 15 C 2.778705 3.976446 3.369816 2.448819 3.268163 16 H 3.761837 4.972765 4.460547 2.809161 3.359075 17 C 3.369824 3.493001 2.778707 2.843749 3.841383 18 H 4.460554 4.361227 3.761842 3.345947 4.210140 19 C 2.842146 4.345682 2.842133 4.480426 5.439874 20 H 3.823991 5.406446 3.823982 5.456047 6.379124 21 H 2.276504 3.887035 2.276481 4.683936 5.658551 22 O 2.589584 4.566584 3.479897 3.750735 4.548828 23 O 3.479919 3.935072 2.589595 4.144366 5.172148 11 12 13 14 15 11 C 0.000000 12 H 1.078143 0.000000 13 H 2.202313 2.479720 0.000000 14 H 3.364011 4.330907 4.818317 0.000000 15 C 2.843752 3.841388 3.513845 2.200604 0.000000 16 H 3.345957 4.210154 4.264377 2.514455 1.106803 17 C 2.448817 3.268162 2.200604 3.513845 1.557484 18 H 2.809154 3.359068 2.514458 4.264372 2.249321 19 C 4.480423 5.439871 3.955128 3.955140 2.353610 20 H 5.456046 6.379123 4.815139 4.815147 3.157659 21 H 4.683931 5.658544 4.072334 4.072355 2.944234 22 O 4.144364 5.172148 4.357437 2.798139 1.443803 23 O 3.750734 4.548826 2.798137 4.357445 2.385626 16 17 18 19 20 16 H 0.000000 17 C 2.249321 0.000000 18 H 2.461939 1.106804 0.000000 19 C 3.117764 2.353609 3.117768 0.000000 20 H 3.666537 3.157660 3.666544 1.099432 0.000000 21 H 3.879921 2.944230 3.879920 1.099086 1.859759 22 O 2.020156 2.385626 3.127640 1.438574 2.054587 23 O 3.127633 1.443802 2.020155 1.438574 2.054586 21 22 23 21 H 0.000000 22 O 2.082099 0.000000 23 O 2.082099 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): 1.9949295 1.1847453 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 389.1701597575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_IRC_5.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) = -0.113671539969 A.U. after 5 cycles NFock= 4 Conv=0.84D-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 -0.000004106 -0.000000461 -0.000000800 2 6 -0.000002547 -0.000001527 0.000000148 3 6 -0.000002493 0.000001489 0.000000107 4 6 -0.000004070 0.000000374 -0.000000796 5 1 0.000000213 0.000000221 0.000000445 6 1 -0.000000902 0.000000328 0.000000275 7 1 0.000000197 -0.000000212 0.000000422 8 1 -0.000000871 -0.000000331 0.000000264 9 6 -0.000010359 -0.000009396 0.000008636 10 1 0.000010726 0.000008970 -0.000004907 11 6 -0.000010102 0.000009126 0.000008496 12 1 0.000010415 -0.000008679 -0.000004797 13 1 -0.000000158 -0.000001392 0.000000002 14 1 -0.000000165 0.000001422 0.000000012 15 6 0.000000260 0.000000111 -0.000003326 16 1 0.000000173 0.000000185 -0.000000511 17 6 0.000000245 -0.000000119 -0.000003310 18 1 0.000000164 -0.000000185 -0.000000507 19 6 0.000017124 0.000000015 0.000017947 20 1 0.000000325 -0.000000006 0.000004687 21 1 0.000004804 0.000000009 0.000001103 22 8 -0.000004456 -0.000002806 -0.000011895 23 8 -0.000004419 0.000002865 -0.000011694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017947 RMS 0.000005426 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 = 0.0000450063 Magnitude of analytic gradient = 0.0000450679 Magnitude of difference = 0.0000002772 Angle between gradients (degrees)= 0.3438 Pt 20 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 = 0.904941101 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 0.737547 0.770449 1.436628 2 6 0 0.814911 1.302813 -0.017775 3 6 0 0.816221 -1.301935 -0.021403 4 6 0 0.738322 -0.773701 1.434477 5 1 0 1.592785 1.157262 2.017029 6 1 0 -0.174239 1.164020 1.920687 7 1 0 1.593948 -1.161271 2.013801 8 1 0 -0.173069 -1.169534 1.917435 9 6 0 2.033910 0.672975 -0.666556 10 1 0 2.808041 1.311206 -1.061233 11 6 0 2.034585 -0.669066 -0.668424 12 1 0 2.809360 -1.305419 -1.064876 13 1 0 0.842142 -2.408688 -0.034408 14 1 0 0.839720 2.409624 -0.027698 15 6 0 -0.407678 0.779683 -0.821392 16 1 0 -0.461056 1.233291 -1.829561 17 6 0 -0.406892 -0.777799 -0.823565 18 1 0 -0.459806 -1.228645 -1.832997 19 6 0 -2.267203 -0.001692 0.391498 20 1 0 -3.326245 -0.001812 0.096236 21 1 0 -2.077071 -0.003112 1.474013 22 8 0 -1.656396 1.157292 -0.202779 23 8 0 -1.655232 -1.158393 -0.206021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550705 0.000000 3 C 2.535117 2.604750 0.000000 4 C 1.544152 2.535116 1.550705 0.000000 5 H 1.103595 2.183278 3.287234 2.190455 0.000000 6 H 1.104792 2.180669 3.291452 2.196345 1.769662 7 H 2.190455 3.287234 2.183277 1.103596 2.318536 8 H 2.196345 3.291450 2.180669 1.104792 2.922694 9 C 2.472537 1.517752 2.408165 2.861077 2.762382 10 H 3.289176 2.249765 3.446317 3.854757 3.313041 11 C 2.861076 2.408165 1.517752 2.472538 3.277548 12 H 3.854758 3.446320 2.249767 3.289178 4.128316 13 H 3.504540 3.711638 1.107133 2.200360 4.181849 14 H 2.200360 1.107133 3.711638 3.504539 2.513250 15 C 2.531853 1.553766 2.543825 2.969051 3.493000 16 H 3.509823 2.217091 3.365745 4.015030 4.361226 17 C 2.969055 2.543825 1.553766 2.531855 3.976449 18 H 4.015032 3.365741 2.217091 3.509825 4.972764 19 C 3.273686 3.371745 3.371738 3.273680 4.345691 20 H 4.348269 4.343296 4.343292 4.348265 5.406455 21 H 2.919224 3.506342 3.506330 2.919214 3.887053 22 O 2.927160 2.482491 3.492067 3.484827 3.935064 23 O 3.484841 3.492074 2.482492 2.927170 4.566599 6 7 8 9 10 6 H 0.000000 7 H 2.922693 0.000000 8 H 2.333557 1.769662 0.000000 9 C 3.436695 3.277551 3.865567 0.000000 10 H 4.219894 4.128317 4.890149 1.078141 0.000000 11 C 3.865567 2.762383 3.436695 1.342043 2.161947 12 H 4.890151 3.313044 4.219897 2.161949 2.616628 13 H 4.197579 2.513249 2.525044 3.364011 4.330906 14 H 2.525043 4.181850 4.197577 2.202312 2.479719 15 C 2.778705 3.976447 3.369817 2.448819 3.268164 16 H 3.761837 4.972766 4.460548 2.809162 3.359077 17 C 3.369823 3.493002 2.778707 2.843750 3.841384 18 H 4.460553 4.361227 3.761842 3.345947 4.210142 19 C 2.842147 4.345685 2.842136 4.480427 5.439875 20 H 3.823994 5.406450 3.823985 5.456047 6.379124 21 H 2.276507 3.887041 2.276486 4.683940 5.658553 22 O 2.589584 4.566585 3.479898 3.750735 4.548828 23 O 3.479918 3.935072 2.589595 4.144366 5.172148 11 12 13 14 15 11 C 0.000000 12 H 1.078144 0.000000 13 H 2.202313 2.479721 0.000000 14 H 3.364011 4.330908 4.818317 0.000000 15 C 2.843752 3.841389 3.513845 2.200604 0.000000 16 H 3.345957 4.210156 4.264377 2.514455 1.106803 17 C 2.448817 3.268163 2.200604 3.513845 1.557484 18 H 2.809154 3.359070 2.514458 4.264372 2.249321 19 C 4.480425 5.439873 3.955130 3.955141 2.353610 20 H 5.456046 6.379124 4.815140 4.815147 3.157659 21 H 4.683935 5.658548 4.072338 4.072358 2.944235 22 O 4.144364 5.172150 4.357437 2.798139 1.443803 23 O 3.750735 4.548827 2.798137 4.357445 2.385626 16 17 18 19 20 16 H 0.000000 17 C 2.249321 0.000000 18 H 2.461939 1.106804 0.000000 19 C 3.117764 2.353609 3.117767 0.000000 20 H 3.666535 3.157659 3.666542 1.099432 0.000000 21 H 3.879922 2.944232 3.879921 1.099086 1.859759 22 O 2.020156 2.385626 3.127640 1.438574 2.054587 23 O 3.127633 1.443802 2.020156 1.438574 2.054586 21 22 23 21 H 0.000000 22 O 2.082099 0.000000 23 O 2.082099 2.315688 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949298 1.1847450 1.0820068 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1701380743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_IRC_5.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) = -0.113671539766 A.U. after 4 cycles NFock= 3 Conv=0.60D-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 -0.000004112 -0.000000356 -0.000000601 2 6 -0.000002578 -0.000001508 0.000000211 3 6 -0.000002470 0.000001426 0.000000149 4 6 -0.000004076 0.000000197 -0.000000519 5 1 0.000000019 0.000000134 0.000000314 6 1 -0.000000717 0.000000252 0.000000183 7 1 -0.000000079 -0.000000096 0.000000243 8 1 -0.000000617 -0.000000221 0.000000129 9 6 -0.000010599 -0.000009664 0.000008827 10 1 0.000010994 0.000009232 -0.000005144 11 6 -0.000009789 0.000008851 0.000008439 12 1 0.000010057 -0.000008400 -0.000004682 13 1 -0.000000160 -0.000001323 0.000000002 14 1 -0.000000165 0.000001404 0.000000012 15 6 0.000000249 0.000000119 -0.000003364 16 1 0.000000179 0.000000177 -0.000000510 17 6 0.000000235 -0.000000125 -0.000003343 18 1 0.000000172 -0.000000178 -0.000000503 19 6 0.000017146 0.000000025 0.000017949 20 1 0.000000427 -0.000000005 0.000004711 21 1 0.000004804 0.000000009 0.000001022 22 8 -0.000004477 -0.000002862 -0.000011848 23 8 -0.000004442 0.000002911 -0.000011678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017949 RMS 0.000005425 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 = 0.0000450708 Magnitude of analytic gradient = 0.0000450643 Magnitude of difference = 0.0000000708 Angle between gradients (degrees)= 0.0897 Pt 20 Step number 9 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 = 0.904830882 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 0.737547 0.770449 1.436628 2 6 0 0.814911 1.302813 -0.017775 3 6 0 0.816221 -1.301935 -0.021403 4 6 0 0.738321 -0.773701 1.434477 5 1 0 1.592786 1.157262 2.017029 6 1 0 -0.174239 1.164021 1.920687 7 1 0 1.593948 -1.161271 2.013801 8 1 0 -0.173069 -1.169534 1.917435 9 6 0 2.033910 0.672975 -0.666556 10 1 0 2.808043 1.311208 -1.061235 11 6 0 2.034585 -0.669067 -0.668424 12 1 0 2.809358 -1.305417 -1.064875 13 1 0 0.842142 -2.408688 -0.034407 14 1 0 0.839720 2.409624 -0.027699 15 6 0 -0.407678 0.779683 -0.821392 16 1 0 -0.461056 1.233291 -1.829561 17 6 0 -0.406892 -0.777799 -0.823566 18 1 0 -0.459806 -1.228645 -1.832997 19 6 0 -2.267202 -0.001692 0.391499 20 1 0 -3.326245 -0.001812 0.096239 21 1 0 -2.077068 -0.003112 1.474013 22 8 0 -1.656396 1.157292 -0.202779 23 8 0 -1.655232 -1.158393 -0.206022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550705 0.000000 3 C 2.535117 2.604750 0.000000 4 C 1.544152 2.535116 1.550705 0.000000 5 H 1.103596 2.183278 3.287234 2.190456 0.000000 6 H 1.104792 2.180669 3.291452 2.196345 1.769662 7 H 2.190455 3.287234 2.183277 1.103595 2.318536 8 H 2.196345 3.291450 2.180669 1.104792 2.922695 9 C 2.472537 1.517752 2.408164 2.861077 2.762382 10 H 3.289178 2.249767 3.446320 3.854759 3.313043 11 C 2.861076 2.408165 1.517752 2.472538 3.277548 12 H 3.854756 3.446317 2.249765 3.289176 4.128313 13 H 3.504540 3.711638 1.107133 2.200360 4.181849 14 H 2.200360 1.107133 3.711638 3.504540 2.513250 15 C 2.531853 1.553766 2.543825 2.969051 3.493001 16 H 3.509823 2.217091 3.365746 4.015030 4.361227 17 C 2.969055 2.543825 1.553766 2.531855 3.976450 18 H 4.015032 3.365741 2.217091 3.509825 4.972764 19 C 3.273685 3.371744 3.371738 3.273679 4.345691 20 H 4.348268 4.343296 4.343292 4.348263 5.406455 21 H 2.919222 3.506340 3.506327 2.919211 3.887051 22 O 2.927160 2.482491 3.492066 3.484826 3.935065 23 O 3.484842 3.492074 2.482493 2.927170 4.566600 6 7 8 9 10 6 H 0.000000 7 H 2.922693 0.000000 8 H 2.333557 1.769662 0.000000 9 C 3.436695 3.277551 3.865567 0.000000 10 H 4.219896 4.128320 4.890152 1.078144 0.000000 11 C 3.865567 2.762383 3.436695 1.342043 2.161949 12 H 4.890149 3.313043 4.219895 2.161947 2.616628 13 H 4.197579 2.513249 2.525044 3.364010 4.330908 14 H 2.525043 4.181850 4.197577 2.202312 2.479720 15 C 2.778706 3.976447 3.369816 2.448819 3.268166 16 H 3.761837 4.972766 4.460547 2.809162 3.359078 17 C 3.369824 3.493002 2.778707 2.843749 3.841386 18 H 4.460554 4.361227 3.761842 3.345947 4.210143 19 C 2.842146 4.345683 2.842134 4.480426 5.439876 20 H 3.823992 5.406448 3.823983 5.456047 6.379126 21 H 2.276505 3.887038 2.276483 4.683938 5.658554 22 O 2.589584 4.566585 3.479898 3.750735 4.548830 23 O 3.479919 3.935072 2.589595 4.144366 5.172151 11 12 13 14 15 11 C 0.000000 12 H 1.078141 0.000000 13 H 2.202312 2.479719 0.000000 14 H 3.364011 4.330906 4.818317 0.000000 15 C 2.843752 3.841387 3.513845 2.200604 0.000000 16 H 3.345957 4.210154 4.264377 2.514455 1.106803 17 C 2.448817 3.268161 2.200604 3.513845 1.557484 18 H 2.809154 3.359068 2.514457 4.264372 2.249321 19 C 4.480424 5.439870 3.955129 3.955140 2.353610 20 H 5.456046 6.379122 4.815140 4.815147 3.157659 21 H 4.683933 5.658544 4.072336 4.072356 2.944235 22 O 4.144364 5.172147 4.357437 2.798139 1.443803 23 O 3.750735 4.548825 2.798137 4.357445 2.385626 16 17 18 19 20 16 H 0.000000 17 C 2.249321 0.000000 18 H 2.461939 1.106804 0.000000 19 C 3.117764 2.353609 3.117768 0.000000 20 H 3.666536 3.157660 3.666544 1.099432 0.000000 21 H 3.879921 2.944231 3.879921 1.099086 1.859760 22 O 2.020156 2.385626 3.127640 1.438574 2.054587 23 O 3.127633 1.443802 2.020155 1.438574 2.054586 21 22 23 21 H 0.000000 22 O 2.082099 0.000000 23 O 2.082099 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): 1.9949297 1.1847451 1.0820070 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1701421477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_IRC_5.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) = -0.113671539889 A.U. after 4 cycles NFock= 3 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 -0.000004096 -0.000000206 -0.000000407 2 6 -0.000002494 -0.000001422 0.000000182 3 6 -0.000002571 0.000001484 0.000000177 4 6 -0.000004065 0.000000266 -0.000000567 5 1 -0.000000174 0.000000051 0.000000186 6 1 -0.000000533 0.000000176 0.000000086 7 1 -0.000000025 -0.000000118 0.000000277 8 1 -0.000000665 -0.000000244 0.000000154 9 6 -0.000009699 -0.000008750 0.000008386 10 1 0.000009943 0.000008337 -0.000004591 11 6 -0.000010692 0.000009758 0.000008873 12 1 0.000011128 -0.000009298 -0.000005221 13 1 -0.000000160 -0.000001403 0.000000002 14 1 -0.000000165 0.000001297 0.000000013 15 6 0.000000241 0.000000123 -0.000003366 16 1 0.000000179 0.000000174 -0.000000504 17 6 0.000000234 -0.000000124 -0.000003341 18 1 0.000000174 -0.000000178 -0.000000506 19 6 0.000017124 0.000000015 0.000017917 20 1 0.000000476 -0.000000006 0.000004720 21 1 0.000004795 0.000000007 0.000000969 22 8 -0.000004495 -0.000002879 -0.000011815 23 8 -0.000004458 0.000002940 -0.000011626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017917 RMS 0.000005421 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 = 0.0000450446 Magnitude of analytic gradient = 0.0000450292 Magnitude of difference = 0.0000000471 Angle between gradients (degrees)= 0.0566 Pt 20 Step number 10 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 = 0.904906429 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 0.737547 0.770449 1.436628 2 6 0 0.814911 1.302813 -0.017775 3 6 0 0.816221 -1.301934 -0.021403 4 6 0 0.738322 -0.773701 1.434477 5 1 0 1.592788 1.157263 2.017030 6 1 0 -0.174240 1.164021 1.920687 7 1 0 1.593949 -1.161271 2.013802 8 1 0 -0.173070 -1.169534 1.917436 9 6 0 2.033907 0.672972 -0.666555 10 1 0 2.808079 1.311239 -1.061254 11 6 0 2.034582 -0.669064 -0.668423 12 1 0 2.809397 -1.305450 -1.064896 13 1 0 0.842143 -2.408693 -0.034407 14 1 0 0.839720 2.409629 -0.027698 15 6 0 -0.407678 0.779683 -0.821391 16 1 0 -0.461056 1.233291 -1.829561 17 6 0 -0.406892 -0.777799 -0.823565 18 1 0 -0.459806 -1.228645 -1.832998 19 6 0 -2.267205 -0.001692 0.391496 20 1 0 -3.326246 -0.001812 0.096229 21 1 0 -2.077078 -0.003112 1.474011 22 8 0 -1.656396 1.157292 -0.202778 23 8 0 -1.655232 -1.158393 -0.206020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550704 0.000000 3 C 2.535116 2.604750 0.000000 4 C 1.544152 2.535116 1.550704 0.000000 5 H 1.103597 2.183279 3.287235 2.190457 0.000000 6 H 1.104794 2.180670 3.291453 2.196346 1.769665 7 H 2.190456 3.287236 2.183279 1.103597 2.318537 8 H 2.196346 3.291451 2.180670 1.104793 2.922697 9 C 2.472534 1.517750 2.408160 2.861073 2.762381 10 H 3.289220 2.249808 3.446369 3.854807 3.313076 11 C 2.861072 2.408160 1.517750 2.472535 3.277546 12 H 3.854807 3.446371 2.249809 3.289221 4.128360 13 H 3.504544 3.711643 1.107139 2.200363 4.181854 14 H 2.200364 1.107139 3.711643 3.504544 2.513254 15 C 2.531852 1.553766 2.543824 2.969051 3.493002 16 H 3.509824 2.217092 3.365746 4.015031 4.361229 17 C 2.969055 2.543825 1.553766 2.531854 3.976451 18 H 4.015032 3.365741 2.217091 3.509826 4.972767 19 C 3.273689 3.371747 3.371740 3.273683 4.345696 20 H 4.348272 4.343296 4.343292 4.348268 5.406461 21 H 2.919231 3.506347 3.506334 2.919220 3.887062 22 O 2.927159 2.482491 3.492066 3.484826 3.935065 23 O 3.484841 3.492073 2.482492 2.927169 4.566601 6 7 8 9 10 6 H 0.000000 7 H 2.922696 0.000000 8 H 2.333558 1.769664 0.000000 9 C 3.436694 3.277549 3.865564 0.000000 10 H 4.219938 4.128363 4.890202 1.078200 0.000000 11 C 3.865564 2.762383 3.436694 1.342037 2.161992 12 H 4.890203 3.313078 4.219939 2.161993 2.616692 13 H 4.197585 2.513252 2.525047 3.364011 4.330960 14 H 2.525047 4.181855 4.197583 2.202316 2.479745 15 C 2.778706 3.976448 3.369817 2.448816 3.268208 16 H 3.761838 4.972768 4.460549 2.809161 3.359110 17 C 3.369824 3.493003 2.778707 2.843745 3.841434 18 H 4.460555 4.361229 3.761843 3.345944 4.210187 19 C 2.842150 4.345689 2.842138 4.480425 5.439924 20 H 3.823997 5.406455 3.823988 5.456044 6.379170 21 H 2.276513 3.887049 2.276491 4.683942 5.658608 22 O 2.589582 4.566586 3.479897 3.750732 4.548870 23 O 3.479918 3.935073 2.589593 4.144362 5.172200 11 12 13 14 15 11 C 0.000000 12 H 1.078200 0.000000 13 H 2.202317 2.479746 0.000000 14 H 3.364011 4.330960 4.818327 0.000000 15 C 2.843748 3.841438 3.513850 2.200607 0.000000 16 H 3.345954 4.210200 4.264382 2.514458 1.106804 17 C 2.448814 3.268206 2.200607 3.513850 1.557484 18 H 2.809153 3.359103 2.514460 4.264377 2.249321 19 C 4.480422 5.439922 3.955134 3.955145 2.353610 20 H 5.456042 6.379169 4.815143 4.815150 3.157657 21 H 4.683937 5.658602 4.072345 4.072365 2.944238 22 O 4.144360 5.172200 4.357441 2.798141 1.443803 23 O 3.750731 4.548868 2.798138 4.357449 2.385626 16 17 18 19 20 16 H 0.000000 17 C 2.249321 0.000000 18 H 2.461939 1.106805 0.000000 19 C 3.117764 2.353609 3.117767 0.000000 20 H 3.666532 3.157658 3.666540 1.099432 0.000000 21 H 3.879924 2.944234 3.879923 1.099086 1.859759 22 O 2.020157 2.385626 3.127641 1.438574 2.054587 23 O 3.127634 1.443802 2.020156 1.438574 2.054586 21 22 23 21 H 0.000000 22 O 2.082098 0.000000 23 O 2.082099 2.315688 0.000000 Symmetry turned off 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 1.1847443 1.0820060 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1698418800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_IRC_5.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) = -0.113671539423 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 -0.000004298 0.000000405 0.000000486 2 6 -0.000001477 0.000001403 -0.000000273 3 6 -0.000001413 -0.000001434 -0.000000337 4 6 -0.000004266 -0.000000438 0.000000423 5 1 -0.000000806 -0.000000227 -0.000000254 6 1 0.000000144 -0.000000115 -0.000000247 7 1 -0.000000758 0.000000204 -0.000000227 8 1 0.000000103 0.000000089 -0.000000225 9 6 0.000009833 0.000009142 -0.000001620 10 1 -0.000010210 -0.000008683 0.000005701 11 6 0.000010160 -0.000009407 -0.000001819 12 1 -0.000010582 0.000008968 0.000005905 13 1 -0.000000168 0.000001393 -0.000000004 14 1 -0.000000172 -0.000001372 0.000000000 15 6 0.000000141 0.000000479 -0.000003784 16 1 0.000000193 -0.000000033 -0.000000045 17 6 0.000000131 -0.000000485 -0.000003763 18 1 0.000000186 0.000000031 -0.000000040 19 6 0.000017112 0.000000018 0.000017938 20 1 0.000000492 -0.000000006 0.000004749 21 1 0.000004824 0.000000009 0.000001044 22 8 -0.000004600 -0.000002855 -0.000011894 23 8 -0.000004568 0.000002913 -0.000011715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017938 RMS 0.000005243 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 = 0.0000434940 Magnitude of analytic gradient = 0.0000435519 Magnitude of difference = 0.0000001877 Angle between gradients (degrees)= 0.2351 Pt 20 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 = 0.904637455 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 0.737547 0.770449 1.436628 2 6 0 0.814910 1.302813 -0.017775 3 6 0 0.816220 -1.301934 -0.021403 4 6 0 0.738321 -0.773701 1.434477 5 1 0 1.592787 1.157263 2.017029 6 1 0 -0.174240 1.164022 1.920688 7 1 0 1.593949 -1.161272 2.013803 8 1 0 -0.173071 -1.169535 1.917437 9 6 0 2.033906 0.672971 -0.666554 10 1 0 2.808086 1.311245 -1.061259 11 6 0 2.034583 -0.669065 -0.668423 12 1 0 2.809375 -1.305433 -1.064886 13 1 0 0.842142 -2.408691 -0.034407 14 1 0 0.839719 2.409629 -0.027698 15 6 0 -0.407678 0.779683 -0.821392 16 1 0 -0.461056 1.233292 -1.829562 17 6 0 -0.406892 -0.777799 -0.823566 18 1 0 -0.459806 -1.228645 -1.832998 19 6 0 -2.267197 -0.001693 0.391504 20 1 0 -3.326244 -0.001812 0.096254 21 1 0 -2.077053 -0.003112 1.474017 22 8 0 -1.656397 1.157291 -0.202781 23 8 0 -1.655233 -1.158393 -0.206024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550704 0.000000 3 C 2.535116 2.604750 0.000000 4 C 1.544152 2.535115 1.550704 0.000000 5 H 1.103597 2.183278 3.287234 2.190456 0.000000 6 H 1.104793 2.180669 3.291453 2.196346 1.769664 7 H 2.190457 3.287236 2.183279 1.103598 2.318537 8 H 2.196347 3.291452 2.180671 1.104795 2.922697 9 C 2.472534 1.517750 2.408159 2.861072 2.762380 10 H 3.289230 2.249818 3.446381 3.854819 3.313083 11 C 2.861074 2.408163 1.517751 2.472536 3.277547 12 H 3.854780 3.446342 2.249786 3.289198 4.128336 13 H 3.504543 3.711641 1.107137 2.200362 4.181852 14 H 2.200364 1.107139 3.711643 3.504544 2.513253 15 C 2.531853 1.553766 2.543825 2.969051 3.493002 16 H 3.509824 2.217092 3.365746 4.015031 4.361228 17 C 2.969055 2.543825 1.553766 2.531855 3.976451 18 H 4.015032 3.365741 2.217091 3.509826 4.972766 19 C 3.273679 3.371740 3.371734 3.273672 4.345686 20 H 4.348262 4.343294 4.343290 4.348257 5.406449 21 H 2.919207 3.506328 3.506316 2.919196 3.887037 22 O 2.927162 2.482492 3.492066 3.484827 3.935067 23 O 3.484843 3.492073 2.482493 2.927171 4.566602 6 7 8 9 10 6 H 0.000000 7 H 2.922696 0.000000 8 H 2.333559 1.769666 0.000000 9 C 3.436693 3.277548 3.865564 0.000000 10 H 4.219947 4.128374 4.890215 1.078212 0.000000 11 C 3.865566 2.762383 3.436696 1.342038 2.162003 12 H 4.890175 3.313060 4.219918 2.161968 2.616681 13 H 4.197583 2.513252 2.525047 3.364009 4.330969 14 H 2.525046 4.181856 4.197584 2.202317 2.479751 15 C 2.778707 3.976450 3.369818 2.448815 3.268216 16 H 3.761839 4.972769 4.460550 2.809160 3.359116 17 C 3.369825 3.493004 2.778709 2.843745 3.841444 18 H 4.460556 4.361230 3.761844 3.345943 4.210195 19 C 2.842140 4.345680 2.842128 4.480419 5.439929 20 H 3.823984 5.406444 3.823974 5.456044 6.379182 21 H 2.276492 3.887025 2.276469 4.683922 5.658600 22 O 2.589586 4.566589 3.479899 3.750732 4.548879 23 O 3.479921 3.935076 2.589597 4.144361 5.172210 11 12 13 14 15 11 C 0.000000 12 H 1.078169 0.000000 13 H 2.202315 2.479732 0.000000 14 H 3.364014 4.330934 4.818326 0.000000 15 C 2.843750 3.841410 3.513848 2.200608 0.000000 16 H 3.345956 4.210175 4.264381 2.514458 1.106804 17 C 2.448815 3.268181 2.200606 3.513850 1.557484 18 H 2.809153 3.359083 2.514459 4.264377 2.249322 19 C 4.480419 5.439890 3.955128 3.955140 2.353610 20 H 5.456045 6.379145 4.815141 4.815149 3.157662 21 H 4.683919 5.658556 4.072328 4.072350 2.944229 22 O 4.144362 5.172172 4.357440 2.798142 1.443803 23 O 3.750733 4.548845 2.798139 4.357449 2.385626 16 17 18 19 20 16 H 0.000000 17 C 2.249322 0.000000 18 H 2.461940 1.106804 0.000000 19 C 3.117767 2.353609 3.117770 0.000000 20 H 3.666545 3.157663 3.666552 1.099432 0.000000 21 H 3.879920 2.944226 3.879919 1.099086 1.859760 22 O 2.020157 2.385626 3.127640 1.438574 2.054587 23 O 3.127633 1.443802 2.020156 1.438574 2.054587 21 22 23 21 H 0.000000 22 O 2.082100 0.000000 23 O 2.082100 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 1.1847452 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 389.1699282151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_IRC_5.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) = -0.113671540611 A.U. after 5 cycles NFock= 4 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 -0.000004204 0.000000170 0.000000317 2 6 -0.000000990 0.000001418 -0.000000575 3 6 -0.000002262 -0.000000562 0.000000206 4 6 -0.000004185 -0.000000772 0.000000817 5 1 -0.000000640 -0.000000155 -0.000000139 6 1 -0.000000065 -0.000000028 -0.000000135 7 1 -0.000001225 0.000000408 -0.000000538 8 1 0.000000583 0.000000282 -0.000000480 9 6 0.000013150 0.000012886 -0.000003383 10 1 -0.000014653 -0.000012458 0.000008042 11 6 0.000000102 0.000000433 0.000003204 12 1 0.000000853 -0.000000625 0.000000117 13 1 -0.000000173 0.000000435 0.000000004 14 1 -0.000000164 -0.000001517 -0.000000005 15 6 0.000000071 0.000000446 -0.000003745 16 1 0.000000198 -0.000000024 -0.000000079 17 6 0.000000168 -0.000000406 -0.000003670 18 1 0.000000188 -0.000000010 -0.000000150 19 6 0.000016976 0.000000001 0.000017762 20 1 0.000000713 -0.000000005 0.000004757 21 1 0.000004754 0.000000010 0.000000806 22 8 -0.000004608 -0.000002951 -0.000011671 23 8 -0.000004587 0.000003024 -0.000011462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017762 RMS 0.000005183 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 = 0.0000431142 Magnitude of analytic gradient = 0.0000430508 Magnitude of difference = 0.0000003408 Angle between gradients (degrees)= 0.4453 Pt 20 Step number 12 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 = 0.905330797 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 0.737548 0.770449 1.436627 2 6 0 0.814911 1.302813 -0.017776 3 6 0 0.816221 -1.301934 -0.021402 4 6 0 0.738322 -0.773701 1.434477 5 1 0 1.592788 1.157263 2.017029 6 1 0 -0.174239 1.164022 1.920687 7 1 0 1.593950 -1.161271 2.013802 8 1 0 -0.173070 -1.169534 1.917436 9 6 0 2.033907 0.672972 -0.666556 10 1 0 2.808077 1.311238 -1.061257 11 6 0 2.034582 -0.669064 -0.668423 12 1 0 2.809397 -1.305451 -1.064898 13 1 0 0.842143 -2.408693 -0.034407 14 1 0 0.839720 2.409629 -0.027699 15 6 0 -0.407678 0.779683 -0.821391 16 1 0 -0.461057 1.233291 -1.829561 17 6 0 -0.406892 -0.777799 -0.823565 18 1 0 -0.459806 -1.228645 -1.832997 19 6 0 -2.267204 -0.001693 0.391497 20 1 0 -3.326245 -0.001812 0.096232 21 1 0 -2.077076 -0.003112 1.474012 22 8 0 -1.656396 1.157292 -0.202778 23 8 0 -1.655232 -1.158394 -0.206020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550704 0.000000 3 C 2.535116 2.604750 0.000000 4 C 1.544152 2.535116 1.550704 0.000000 5 H 1.103597 2.183279 3.287235 2.190457 0.000000 6 H 1.104794 2.180670 3.291453 2.196346 1.769665 7 H 2.190456 3.287236 2.183279 1.103597 2.318537 8 H 2.196346 3.291451 2.180670 1.104794 2.922697 9 C 2.472535 1.517750 2.408160 2.861073 2.762382 10 H 3.289220 2.249808 3.446368 3.854808 3.313077 11 C 2.861072 2.408160 1.517750 2.472535 3.277546 12 H 3.854808 3.446371 2.249810 3.289222 4.128362 13 H 3.504544 3.711643 1.107139 2.200363 4.181854 14 H 2.200364 1.107139 3.711643 3.504544 2.513254 15 C 2.531853 1.553766 2.543825 2.969051 3.493002 16 H 3.509824 2.217092 3.365746 4.015031 4.361229 17 C 2.969055 2.543825 1.553766 2.531854 3.976451 18 H 4.015032 3.365741 2.217091 3.509826 4.972767 19 C 3.273688 3.371746 3.371739 3.273682 4.345696 20 H 4.348271 4.343296 4.343292 4.348267 5.406460 21 H 2.919230 3.506346 3.506333 2.919219 3.887061 22 O 2.927160 2.482491 3.492066 3.484826 3.935065 23 O 3.484841 3.492073 2.482492 2.927169 4.566601 6 7 8 9 10 6 H 0.000000 7 H 2.922696 0.000000 8 H 2.333558 1.769665 0.000000 9 C 3.436694 3.277549 3.865564 0.000000 10 H 4.219938 4.128365 4.890202 1.078198 0.000000 11 C 3.865565 2.762383 3.436694 1.342037 2.161991 12 H 4.890204 3.313079 4.219940 2.161994 2.616692 13 H 4.197585 2.513252 2.525047 3.364011 4.330959 14 H 2.525046 4.181856 4.197583 2.202316 2.479745 15 C 2.778706 3.976448 3.369817 2.448816 3.268206 16 H 3.761838 4.972768 4.460549 2.809160 3.359108 17 C 3.369824 3.493003 2.778708 2.843745 3.841432 18 H 4.460555 4.361229 3.761843 3.345944 4.210184 19 C 2.842150 4.345688 2.842137 4.480424 5.439923 20 H 3.823996 5.406454 3.823987 5.456043 6.379168 21 H 2.276512 3.887047 2.276490 4.683940 5.658606 22 O 2.589582 4.566586 3.479897 3.750732 4.548868 23 O 3.479919 3.935073 2.589594 4.144362 5.172198 11 12 13 14 15 11 C 0.000000 12 H 1.078201 0.000000 13 H 2.202317 2.479747 0.000000 14 H 3.364011 4.330961 4.818327 0.000000 15 C 2.843748 3.841439 3.513850 2.200607 0.000000 16 H 3.345954 4.210201 4.264382 2.514458 1.106804 17 C 2.448814 3.268206 2.200608 3.513850 1.557484 18 H 2.809153 3.359102 2.514460 4.264377 2.249322 19 C 4.480422 5.439922 3.955134 3.955145 2.353610 20 H 5.456042 6.379169 4.815143 4.815150 3.157657 21 H 4.683936 5.658601 4.072344 4.072364 2.944237 22 O 4.144360 5.172200 4.357441 2.798141 1.443803 23 O 3.750731 4.548868 2.798138 4.357449 2.385626 16 17 18 19 20 16 H 0.000000 17 C 2.249321 0.000000 18 H 2.461939 1.106805 0.000000 19 C 3.117764 2.353609 3.117768 0.000000 20 H 3.666533 3.157658 3.666540 1.099432 0.000000 21 H 3.879923 2.944234 3.879923 1.099085 1.859759 22 O 2.020157 2.385626 3.127641 1.438574 2.054587 23 O 3.127634 1.443802 2.020156 1.438574 2.054586 21 22 23 21 H 0.000000 22 O 2.082098 0.000000 23 O 2.082099 2.315688 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949287 1.1847444 1.0820061 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1698471030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_IRC_5.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) = -0.113671539478 A.U. after 5 cycles NFock= 4 Conv=0.77D-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 -0.000004288 0.000000444 0.000000547 2 6 -0.000001510 0.000001390 -0.000000259 3 6 -0.000001375 -0.000001461 -0.000000344 4 6 -0.000004258 -0.000000475 0.000000494 5 1 -0.000000870 -0.000000254 -0.000000297 6 1 0.000000209 -0.000000140 -0.000000282 7 1 -0.000000828 0.000000236 -0.000000274 8 1 0.000000175 0.000000116 -0.000000257 9 6 0.000009479 0.000008815 -0.000001520 10 1 -0.000009789 -0.000008359 0.000005579 11 6 0.000010427 -0.000009707 -0.000002018 12 1 -0.000010910 0.000009257 0.000006109 13 1 -0.000000168 0.000001428 -0.000000004 14 1 -0.000000174 -0.000001356 0.000000000 15 6 0.000000151 0.000000473 -0.000003776 16 1 0.000000190 -0.000000028 -0.000000043 17 6 0.000000134 -0.000000485 -0.000003757 18 1 0.000000181 0.000000031 -0.000000037 19 6 0.000017100 0.000000020 0.000017936 20 1 0.000000390 -0.000000005 0.000004723 21 1 0.000004826 0.000000009 0.000001139 22 8 -0.000004565 -0.000002800 -0.000011921 23 8 -0.000004527 0.000002852 -0.000011737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017936 RMS 0.000005240 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 = 0.0000434644 Magnitude of analytic gradient = 0.0000435296 Magnitude of difference = 0.0000003137 Angle between gradients (degrees)= 0.4042 Pt 20 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 = 0.904684341 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 0.737547 0.770449 1.436628 2 6 0 0.814911 1.302813 -0.017775 3 6 0 0.816221 -1.301934 -0.021403 4 6 0 0.738322 -0.773701 1.434477 5 1 0 1.592787 1.157263 2.017029 6 1 0 -0.174240 1.164021 1.920688 7 1 0 1.593950 -1.161271 2.013802 8 1 0 -0.173070 -1.169535 1.917436 9 6 0 2.033907 0.672972 -0.666555 10 1 0 2.808075 1.311236 -1.061254 11 6 0 2.034582 -0.669064 -0.668423 12 1 0 2.809398 -1.305452 -1.064899 13 1 0 0.842142 -2.408693 -0.034407 14 1 0 0.839720 2.409628 -0.027698 15 6 0 -0.407678 0.779683 -0.821392 16 1 0 -0.461056 1.233292 -1.829562 17 6 0 -0.406892 -0.777799 -0.823565 18 1 0 -0.459806 -1.228645 -1.832998 19 6 0 -2.267200 -0.001692 0.391502 20 1 0 -3.326245 -0.001812 0.096245 21 1 0 -2.077063 -0.003112 1.474015 22 8 0 -1.656397 1.157292 -0.202780 23 8 0 -1.655233 -1.158393 -0.206022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550704 0.000000 3 C 2.535116 2.604750 0.000000 4 C 1.544152 2.535116 1.550704 0.000000 5 H 1.103597 2.183279 3.287234 2.190456 0.000000 6 H 1.104793 2.180670 3.291453 2.196346 1.769664 7 H 2.190456 3.287236 2.183279 1.103597 2.318537 8 H 2.196346 3.291451 2.180670 1.104794 2.922697 9 C 2.472535 1.517750 2.408160 2.861073 2.762381 10 H 3.289217 2.249805 3.446365 3.854804 3.313074 11 C 2.861072 2.408160 1.517750 2.472535 3.277545 12 H 3.854811 3.446374 2.249812 3.289225 4.128364 13 H 3.504544 3.711643 1.107139 2.200364 4.181854 14 H 2.200363 1.107138 3.711642 3.504543 2.513253 15 C 2.531853 1.553766 2.543825 2.969051 3.493002 16 H 3.509824 2.217092 3.365746 4.015031 4.361229 17 C 2.969055 2.543825 1.553766 2.531855 3.976451 18 H 4.015032 3.365742 2.217091 3.509826 4.972766 19 C 3.273683 3.371743 3.371736 3.273676 4.345690 20 H 4.348266 4.343295 4.343291 4.348261 5.406453 21 H 2.919216 3.506335 3.506323 2.919205 3.887047 22 O 2.927161 2.482491 3.492066 3.484827 3.935066 23 O 3.484842 3.492074 2.482493 2.927171 4.566602 6 7 8 9 10 6 H 0.000000 7 H 2.922696 0.000000 8 H 2.333559 1.769665 0.000000 9 C 3.436694 3.277549 3.865565 0.000000 10 H 4.219935 4.128361 4.890199 1.078195 0.000000 11 C 3.865564 2.762382 3.436694 1.342037 2.161989 12 H 4.890207 3.313081 4.219943 2.161996 2.616691 13 H 4.197585 2.513252 2.525047 3.364012 4.330956 14 H 2.525046 4.181855 4.197583 2.202316 2.479743 15 C 2.778706 3.976449 3.369818 2.448816 3.268203 16 H 3.761839 4.972768 4.460550 2.809160 3.359106 17 C 3.369825 3.493003 2.778708 2.843746 3.841429 18 H 4.460556 4.361229 3.761844 3.345944 4.210182 19 C 2.842144 4.345683 2.842132 4.480422 5.439917 20 H 3.823989 5.406448 3.823980 5.456044 6.379167 21 H 2.276500 3.887034 2.276478 4.683930 5.658593 22 O 2.589585 4.566587 3.479899 3.750732 4.548866 23 O 3.479920 3.935075 2.589596 4.144362 5.172195 11 12 13 14 15 11 C 0.000000 12 H 1.078204 0.000000 13 H 2.202317 2.479748 0.000000 14 H 3.364011 4.330963 4.818327 0.000000 15 C 2.843748 3.841441 3.513850 2.200607 0.000000 16 H 3.345954 4.210202 4.264383 2.514458 1.106804 17 C 2.448814 3.268208 2.200608 3.513850 1.557484 18 H 2.809152 3.359103 2.514460 4.264377 2.249322 19 C 4.480419 5.439921 3.955131 3.955142 2.353610 20 H 5.456043 6.379173 4.815142 4.815149 3.157661 21 H 4.683925 5.658593 4.072335 4.072355 2.944232 22 O 4.144360 5.172203 4.357441 2.798142 1.443803 23 O 3.750732 4.548870 2.798139 4.357449 2.385626 16 17 18 19 20 16 H 0.000000 17 C 2.249322 0.000000 18 H 2.461940 1.106805 0.000000 19 C 3.117766 2.353609 3.117769 0.000000 20 H 3.666540 3.157661 3.666547 1.099432 0.000000 21 H 3.879921 2.944229 3.879921 1.099086 1.859760 22 O 2.020157 2.385626 3.127641 1.438574 2.054587 23 O 3.127634 1.443802 2.020156 1.438574 2.054587 21 22 23 21 H 0.000000 22 O 2.082099 0.000000 23 O 2.082100 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): 1.9949282 1.1847448 1.0820067 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1698705596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_IRC_5.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) = -0.113671540146 A.U. after 5 cycles NFock= 4 Conv=0.36D-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 -0.000004275 0.000000295 0.000000347 2 6 -0.000001599 0.000001293 -0.000000224 3 6 -0.000001307 -0.000001516 -0.000000390 4 6 -0.000004228 -0.000000517 0.000000503 5 1 -0.000000671 -0.000000170 -0.000000164 6 1 0.000000018 -0.000000064 -0.000000181 7 1 -0.000000840 0.000000241 -0.000000283 8 1 0.000000180 0.000000120 -0.000000265 9 6 0.000008475 0.000007806 -0.000001026 10 1 -0.000008623 -0.000007366 0.000004960 11 6 0.000011223 -0.000010528 -0.000002458 12 1 -0.000011867 0.000010074 0.000006641 13 1 -0.000000167 0.000001495 -0.000000003 14 1 -0.000000171 -0.000001232 0.000000000 15 6 0.000000124 0.000000473 -0.000003776 16 1 0.000000199 -0.000000036 -0.000000057 17 6 0.000000092 -0.000000484 -0.000003767 18 1 0.000000193 0.000000037 -0.000000039 19 6 0.000017019 0.000000023 0.000017827 20 1 0.000000654 -0.000000007 0.000004759 21 1 0.000004776 0.000000009 0.000000877 22 8 -0.000004621 -0.000002930 -0.000011729 23 8 -0.000004583 0.000002982 -0.000011553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017827 RMS 0.000005221 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 = 0.0000434092 Magnitude of analytic gradient = 0.0000433689 Magnitude of difference = 0.0000001889 Angle between gradients (degrees)= 0.2437 Pt 20 Step number 14 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 = 0.905073155 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 0.737548 0.770449 1.436628 2 6 0 0.814911 1.302813 -0.017775 3 6 0 0.816221 -1.301934 -0.021403 4 6 0 0.738322 -0.773701 1.434477 5 1 0 1.592788 1.157263 2.017029 6 1 0 -0.174239 1.164021 1.920688 7 1 0 1.593950 -1.161272 2.013802 8 1 0 -0.173070 -1.169534 1.917436 9 6 0 2.033907 0.672972 -0.666556 10 1 0 2.808076 1.311237 -1.061255 11 6 0 2.034582 -0.669064 -0.668423 12 1 0 2.809397 -1.305452 -1.064900 13 1 0 0.842142 -2.408693 -0.034407 14 1 0 0.839720 2.409628 -0.027698 15 6 0 -0.407678 0.779683 -0.821391 16 1 0 -0.461057 1.233292 -1.829561 17 6 0 -0.406892 -0.777799 -0.823565 18 1 0 -0.459806 -1.228645 -1.832998 19 6 0 -2.267202 -0.001693 0.391499 20 1 0 -3.326245 -0.001812 0.096238 21 1 0 -2.077069 -0.003112 1.474013 22 8 0 -1.656396 1.157292 -0.202779 23 8 0 -1.655232 -1.158393 -0.206021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550704 0.000000 3 C 2.535116 2.604750 0.000000 4 C 1.544152 2.535116 1.550704 0.000000 5 H 1.103597 2.183279 3.287234 2.190456 0.000000 6 H 1.104793 2.180670 3.291453 2.196346 1.769664 7 H 2.190457 3.287236 2.183279 1.103597 2.318537 8 H 2.196346 3.291451 2.180670 1.104794 2.922697 9 C 2.472535 1.517750 2.408160 2.861073 2.762381 10 H 3.289218 2.249806 3.446366 3.854805 3.313075 11 C 2.861072 2.408160 1.517750 2.472535 3.277546 12 H 3.854811 3.446373 2.249811 3.289224 4.128364 13 H 3.504544 3.711643 1.107139 2.200364 4.181854 14 H 2.200363 1.107138 3.711642 3.504543 2.513253 15 C 2.531853 1.553766 2.543825 2.969051 3.493002 16 H 3.509824 2.217092 3.365746 4.015031 4.361229 17 C 2.969055 2.543825 1.553766 2.531854 3.976451 18 H 4.015032 3.365741 2.217091 3.509826 4.972766 19 C 3.273686 3.371744 3.371738 3.273679 4.345693 20 H 4.348269 4.343296 4.343291 4.348264 5.406457 21 H 2.919223 3.506341 3.506328 2.919212 3.887054 22 O 2.927160 2.482491 3.492066 3.484826 3.935066 23 O 3.484842 3.492073 2.482492 2.927170 4.566601 6 7 8 9 10 6 H 0.000000 7 H 2.922696 0.000000 8 H 2.333558 1.769665 0.000000 9 C 3.436694 3.277549 3.865565 0.000000 10 H 4.219936 4.128362 4.890200 1.078196 0.000000 11 C 3.865564 2.762383 3.436694 1.342037 2.161990 12 H 4.890206 3.313081 4.219942 2.161996 2.616691 13 H 4.197585 2.513252 2.525047 3.364012 4.330957 14 H 2.525046 4.181855 4.197583 2.202316 2.479744 15 C 2.778706 3.976449 3.369817 2.448816 3.268204 16 H 3.761839 4.972768 4.460549 2.809160 3.359106 17 C 3.369824 3.493003 2.778708 2.843745 3.841430 18 H 4.460555 4.361230 3.761844 3.345944 4.210183 19 C 2.842147 4.345686 2.842134 4.480423 5.439919 20 H 3.823993 5.406451 3.823984 5.456044 6.379167 21 H 2.276506 3.887041 2.276484 4.683935 5.658599 22 O 2.589584 4.566587 3.479898 3.750732 4.548867 23 O 3.479919 3.935074 2.589594 4.144362 5.172196 11 12 13 14 15 11 C 0.000000 12 H 1.078203 0.000000 13 H 2.202317 2.479748 0.000000 14 H 3.364011 4.330963 4.818327 0.000000 15 C 2.843748 3.841440 3.513850 2.200607 0.000000 16 H 3.345954 4.210201 4.264382 2.514458 1.106804 17 C 2.448814 3.268207 2.200608 3.513850 1.557484 18 H 2.809152 3.359102 2.514460 4.264377 2.249322 19 C 4.480420 5.439922 3.955132 3.955143 2.353610 20 H 5.456042 6.379171 4.815143 4.815150 3.157659 21 H 4.683930 5.658598 4.072340 4.072360 2.944235 22 O 4.144360 5.172202 4.357441 2.798141 1.443803 23 O 3.750731 4.548870 2.798139 4.357449 2.385626 16 17 18 19 20 16 H 0.000000 17 C 2.249321 0.000000 18 H 2.461939 1.106805 0.000000 19 C 3.117765 2.353609 3.117768 0.000000 20 H 3.666536 3.157660 3.666543 1.099432 0.000000 21 H 3.879922 2.944231 3.879922 1.099086 1.859760 22 O 2.020157 2.385626 3.127641 1.438574 2.054587 23 O 3.127634 1.443802 2.020156 1.438574 2.054586 21 22 23 21 H 0.000000 22 O 2.082099 0.000000 23 O 2.082099 2.315688 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949284 1.1847446 1.0820065 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1698602480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_IRC_5.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) = -0.113671539801 A.U. after 4 cycles NFock= 3 Conv=0.77D-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 -0.000004283 0.000000297 0.000000361 2 6 -0.000001568 0.000001313 -0.000000245 3 6 -0.000001326 -0.000001500 -0.000000380 4 6 -0.000004240 -0.000000539 0.000000534 5 1 -0.000000684 -0.000000173 -0.000000171 6 1 0.000000029 -0.000000068 -0.000000188 7 1 -0.000000872 0.000000256 -0.000000306 8 1 0.000000217 0.000000133 -0.000000281 9 6 0.000008781 0.000008110 -0.000001163 10 1 -0.000008973 -0.000007663 0.000005140 11 6 0.000010997 -0.000010301 -0.000002349 12 1 -0.000011593 0.000009847 0.000006509 13 1 -0.000000168 0.000001482 -0.000000003 14 1 -0.000000171 -0.000001261 0.000000000 15 6 0.000000146 0.000000474 -0.000003763 16 1 0.000000191 -0.000000030 -0.000000051 17 6 0.000000115 -0.000000484 -0.000003755 18 1 0.000000184 0.000000031 -0.000000035 19 6 0.000017064 0.000000023 0.000017895 20 1 0.000000503 -0.000000006 0.000004738 21 1 0.000004803 0.000000009 0.000001026 22 8 -0.000004596 -0.000002858 -0.000011849 23 8 -0.000004556 0.000002910 -0.000011663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017895 RMS 0.000005232 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 = 0.0000434312 Magnitude of analytic gradient = 0.0000434642 Magnitude of difference = 0.0000001068 Angle between gradients (degrees)= 0.1339 Pt 20 Step number 15 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 = 0.904863986 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 0.737547 0.770449 1.436628 2 6 0 0.814911 1.302813 -0.017775 3 6 0 0.816221 -1.301935 -0.021403 4 6 0 0.738322 -0.773701 1.434477 5 1 0 1.592786 1.157262 2.017029 6 1 0 -0.174239 1.164021 1.920687 7 1 0 1.593948 -1.161270 2.013800 8 1 0 -0.173068 -1.169534 1.917435 9 6 0 2.033910 0.672975 -0.666557 10 1 0 2.808039 1.311206 -1.061236 11 6 0 2.034585 -0.669066 -0.668425 12 1 0 2.809359 -1.305420 -1.064880 13 1 0 0.842142 -2.408688 -0.034407 14 1 0 0.839720 2.409624 -0.027698 15 6 0 -0.407678 0.779683 -0.821392 16 1 0 -0.461056 1.233291 -1.829561 17 6 0 -0.406892 -0.777799 -0.823565 18 1 0 -0.459806 -1.228645 -1.832997 19 6 0 -2.267201 -0.001692 0.391501 20 1 0 -3.326245 -0.001812 0.096242 21 1 0 -2.077066 -0.003112 1.474014 22 8 0 -1.656397 1.157292 -0.202779 23 8 0 -1.655232 -1.158393 -0.206022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550705 0.000000 3 C 2.535117 2.604750 0.000000 4 C 1.544152 2.535116 1.550705 0.000000 5 H 1.103596 2.183278 3.287234 2.190455 0.000000 6 H 1.104792 2.180669 3.291452 2.196345 1.769662 7 H 2.190454 3.287234 2.183277 1.103594 2.318535 8 H 2.196344 3.291449 2.180668 1.104791 2.922694 9 C 2.472538 1.517752 2.408165 2.861077 2.762382 10 H 3.289176 2.249764 3.446316 3.854757 3.313042 11 C 2.861076 2.408165 1.517752 2.472538 3.277548 12 H 3.854760 3.446321 2.249768 3.289180 4.128318 13 H 3.504540 3.711638 1.107133 2.200360 4.181849 14 H 2.200360 1.107133 3.711638 3.504539 2.513250 15 C 2.531853 1.553766 2.543825 2.969051 3.493001 16 H 3.509823 2.217091 3.365745 4.015030 4.361227 17 C 2.969055 2.543825 1.553766 2.531855 3.976449 18 H 4.015032 3.365741 2.217091 3.509825 4.972764 19 C 3.273684 3.371744 3.371737 3.273678 4.345690 20 H 4.348267 4.343295 4.343291 4.348263 5.406453 21 H 2.919219 3.506338 3.506326 2.919208 3.887049 22 O 2.927161 2.482492 3.492067 3.484827 3.935065 23 O 3.484842 3.492074 2.482493 2.927170 4.566600 6 7 8 9 10 6 H 0.000000 7 H 2.922693 0.000000 8 H 2.333557 1.769660 0.000000 9 C 3.436695 3.277551 3.865566 0.000000 10 H 4.219894 4.128317 4.890148 1.078140 0.000000 11 C 3.865567 2.762383 3.436695 1.342043 2.161946 12 H 4.890153 3.313046 4.219898 2.161950 2.616628 13 H 4.197579 2.513248 2.525043 3.364011 4.330905 14 H 2.525043 4.181849 4.197577 2.202312 2.479718 15 C 2.778706 3.976446 3.369816 2.448819 3.268162 16 H 3.761837 4.972765 4.460547 2.809161 3.359074 17 C 3.369824 3.493001 2.778707 2.843749 3.841382 18 H 4.460554 4.361226 3.761842 3.345947 4.210139 19 C 2.842145 4.345682 2.842134 4.480426 5.439872 20 H 3.823991 5.406447 3.823983 5.456047 6.379123 21 H 2.276503 3.887035 2.276482 4.683936 5.658549 22 O 2.589584 4.566585 3.479898 3.750735 4.548827 23 O 3.479919 3.935072 2.589596 4.144366 5.172147 11 12 13 14 15 11 C 0.000000 12 H 1.078145 0.000000 13 H 2.202313 2.479721 0.000000 14 H 3.364010 4.330909 4.818317 0.000000 15 C 2.843752 3.841389 3.513845 2.200604 0.000000 16 H 3.345957 4.210155 4.264377 2.514455 1.106803 17 C 2.448816 3.268163 2.200604 3.513845 1.557484 18 H 2.809154 3.359069 2.514458 4.264372 2.249321 19 C 4.480423 5.439872 3.955129 3.955140 2.353610 20 H 5.456046 6.379125 4.815140 4.815147 3.157660 21 H 4.683931 5.658545 4.072334 4.072354 2.944233 22 O 4.144364 5.172150 4.357437 2.798139 1.443803 23 O 3.750734 4.548828 2.798137 4.357445 2.385626 16 17 18 19 20 16 H 0.000000 17 C 2.249321 0.000000 18 H 2.461939 1.106804 0.000000 19 C 3.117765 2.353609 3.117768 0.000000 20 H 3.666538 3.157660 3.666545 1.099432 0.000000 21 H 3.879921 2.944230 3.879920 1.099086 1.859760 22 O 2.020156 2.385626 3.127640 1.438574 2.054587 23 O 3.127633 1.443802 2.020155 1.438574 2.054586 21 22 23 21 H 0.000000 22 O 2.082099 0.000000 23 O 2.082099 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 1.1847452 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 389.1701501853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_IRC_5.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) = -0.113671539989 A.U. after 5 cycles NFock= 4 Conv=0.43D-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 -0.000004096 -0.000000189 -0.000000476 2 6 -0.000002614 -0.000001519 0.000000246 3 6 -0.000002442 0.000001439 0.000000049 4 6 -0.000004068 0.000000538 -0.000000940 5 1 -0.000000120 0.000000072 0.000000220 6 1 -0.000000571 0.000000193 0.000000107 7 1 0.000000350 -0.000000283 0.000000530 8 1 -0.000001036 -0.000000396 0.000000346 9 6 -0.000010920 -0.000009964 0.000008912 10 1 0.000011384 0.000009532 -0.000005262 11 6 -0.000009481 0.000008504 0.000008186 12 1 0.000009688 -0.000008062 -0.000004409 13 1 -0.000000158 -0.000001350 0.000000001 14 1 -0.000000167 0.000001413 0.000000014 15 6 0.000000238 0.000000114 -0.000003358 16 1 0.000000181 0.000000178 -0.000000516 17 6 0.000000216 -0.000000121 -0.000003338 18 1 0.000000176 -0.000000176 -0.000000503 19 6 0.000017115 0.000000021 0.000017909 20 1 0.000000475 -0.000000005 0.000004716 21 1 0.000004786 0.000000009 0.000000960 22 8 -0.000004486 -0.000002883 -0.000011780 23 8 -0.000004450 0.000002937 -0.000011613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017909 RMS 0.000005418 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 = 0.0000450264 Magnitude of analytic gradient = 0.0000450043 Magnitude of difference = 0.0000001520 Angle between gradients (degrees)= 0.1913 Pt 20 Step number 16 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 = 0.904979309 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 0.737546 0.770449 1.436628 2 6 0 0.814911 1.302813 -0.017775 3 6 0 0.816220 -1.301934 -0.021403 4 6 0 0.738320 -0.773701 1.434477 5 1 0 1.592786 1.157262 2.017029 6 1 0 -0.174241 1.164022 1.920687 7 1 0 1.593948 -1.161272 2.013803 8 1 0 -0.173072 -1.169535 1.917436 9 6 0 2.033907 0.672972 -0.666554 10 1 0 2.808078 1.311237 -1.061251 11 6 0 2.034582 -0.669064 -0.668422 12 1 0 2.809399 -1.305452 -1.064895 13 1 0 0.842142 -2.408693 -0.034407 14 1 0 0.839719 2.409628 -0.027699 15 6 0 -0.407678 0.779683 -0.821393 16 1 0 -0.461056 1.233292 -1.829562 17 6 0 -0.406892 -0.777799 -0.823566 18 1 0 -0.459805 -1.228645 -1.832999 19 6 0 -2.267199 -0.001693 0.391502 20 1 0 -3.326244 -0.001812 0.096249 21 1 0 -2.077058 -0.003112 1.474015 22 8 0 -1.656397 1.157291 -0.202781 23 8 0 -1.655233 -1.158393 -0.206024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550704 0.000000 3 C 2.535116 2.604750 0.000000 4 C 1.544152 2.535116 1.550704 0.000000 5 H 1.103597 2.183278 3.287234 2.190456 0.000000 6 H 1.104793 2.180669 3.291453 2.196346 1.769664 7 H 2.190457 3.287236 2.183279 1.103598 2.318537 8 H 2.196347 3.291452 2.180671 1.104794 2.922697 9 C 2.472534 1.517750 2.408160 2.861073 2.762380 10 H 3.289217 2.249806 3.446366 3.854804 3.313073 11 C 2.861072 2.408160 1.517750 2.472534 3.277545 12 H 3.854809 3.446373 2.249811 3.289223 4.128361 13 H 3.504544 3.711643 1.107139 2.200364 4.181854 14 H 2.200363 1.107138 3.711642 3.504543 2.513253 15 C 2.531853 1.553766 2.543825 2.969051 3.493002 16 H 3.509824 2.217092 3.365746 4.015031 4.361228 17 C 2.969055 2.543825 1.553766 2.531855 3.976450 18 H 4.015033 3.365742 2.217091 3.509826 4.972766 19 C 3.273680 3.371741 3.371734 3.273673 4.345687 20 H 4.348263 4.343294 4.343290 4.348258 5.406450 21 H 2.919210 3.506331 3.506319 2.919199 3.887041 22 O 2.927161 2.482491 3.492066 3.484826 3.935066 23 O 3.484842 3.492073 2.482493 2.927170 4.566601 6 7 8 9 10 6 H 0.000000 7 H 2.922696 0.000000 8 H 2.333559 1.769666 0.000000 9 C 3.436693 3.277549 3.865565 0.000000 10 H 4.219934 4.128361 4.890200 1.078196 0.000000 11 C 3.865564 2.762382 3.436695 1.342037 2.161990 12 H 4.890205 3.313079 4.219942 2.161996 2.616691 13 H 4.197585 2.513253 2.525048 3.364012 4.330957 14 H 2.525046 4.181856 4.197583 2.202316 2.479744 15 C 2.778706 3.976449 3.369818 2.448816 3.268206 16 H 3.761839 4.972769 4.460550 2.809161 3.359109 17 C 3.369825 3.493004 2.778709 2.843746 3.841431 18 H 4.460556 4.361230 3.761844 3.345945 4.210185 19 C 2.842141 4.345680 2.842128 4.480420 5.439918 20 H 3.823985 5.406445 3.823976 5.456044 6.379169 21 H 2.276495 3.887028 2.276472 4.683925 5.658589 22 O 2.589585 4.566588 3.479898 3.750732 4.548868 23 O 3.479920 3.935075 2.589596 4.144362 5.172197 11 12 13 14 15 11 C 0.000000 12 H 1.078203 0.000000 13 H 2.202317 2.479748 0.000000 14 H 3.364011 4.330963 4.818327 0.000000 15 C 2.843748 3.841441 3.513850 2.200607 0.000000 16 H 3.345955 4.210203 4.264383 2.514458 1.106804 17 C 2.448814 3.268208 2.200608 3.513850 1.557484 18 H 2.809153 3.359104 2.514460 4.264377 2.249322 19 C 4.480418 5.439920 3.955130 3.955141 2.353610 20 H 5.456043 6.379173 4.815142 4.815148 3.157661 21 H 4.683920 5.658588 4.072332 4.072352 2.944231 22 O 4.144360 5.172202 4.357441 2.798142 1.443803 23 O 3.750732 4.548871 2.798139 4.357449 2.385626 16 17 18 19 20 16 H 0.000000 17 C 2.249322 0.000000 18 H 2.461940 1.106805 0.000000 19 C 3.117766 2.353609 3.117770 0.000000 20 H 3.666542 3.157662 3.666550 1.099432 0.000000 21 H 3.879920 2.944227 3.879920 1.099086 1.859760 22 O 2.020157 2.385626 3.127641 1.438574 2.054587 23 O 3.127633 1.443802 2.020156 1.438574 2.054587 21 22 23 21 H 0.000000 22 O 2.082099 0.000000 23 O 2.082100 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): 1.9949283 1.1847451 1.0820070 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1698865894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_IRC_5.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) = -0.113671540438 A.U. after 5 cycles NFock= 4 Conv=0.62D-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 -0.000004272 0.000000153 0.000000229 2 6 -0.000001549 0.000001313 -0.000000260 3 6 -0.000001319 -0.000001528 -0.000000316 4 6 -0.000004219 -0.000000763 0.000000797 5 1 -0.000000538 -0.000000108 -0.000000074 6 1 -0.000000120 -0.000000010 -0.000000112 7 1 -0.000001136 0.000000372 -0.000000484 8 1 0.000000475 0.000000243 -0.000000415 9 6 0.000008868 0.000008162 -0.000001136 10 1 -0.000009076 -0.000007719 0.000005107 11 6 0.000010996 -0.000010269 -0.000002286 12 1 -0.000011597 0.000009817 0.000006417 13 1 -0.000000167 0.000001521 -0.000000002 14 1 -0.000000169 -0.000001251 -0.000000001 15 6 0.000000137 0.000000476 -0.000003762 16 1 0.000000197 -0.000000034 -0.000000047 17 6 0.000000108 -0.000000488 -0.000003758 18 1 0.000000187 0.000000035 -0.000000035 19 6 0.000016975 0.000000022 0.000017777 20 1 0.000000609 -0.000000006 0.000004737 21 1 0.000004772 0.000000008 0.000000919 22 8 -0.000004602 -0.000002899 -0.000011748 23 8 -0.000004561 0.000002953 -0.000011547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017777 RMS 0.000005220 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 = 0.0000433576 Magnitude of analytic gradient = 0.0000433620 Magnitude of difference = 0.0000001821 Angle between gradients (degrees)= 0.2405 Pt 20 Step number 17 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 = 0.905230048 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 0.737547 0.770449 1.436628 2 6 0 0.814911 1.302813 -0.017775 3 6 0 0.816221 -1.301935 -0.021403 4 6 0 0.738321 -0.773701 1.434477 5 1 0 1.592785 1.157262 2.017029 6 1 0 -0.174239 1.164021 1.920687 7 1 0 1.593948 -1.161271 2.013801 8 1 0 -0.173069 -1.169534 1.917435 9 6 0 2.033908 0.672974 -0.666556 10 1 0 2.808057 1.311221 -1.061244 11 6 0 2.034585 -0.669067 -0.668425 12 1 0 2.809350 -1.305412 -1.064875 13 1 0 0.842142 -2.408688 -0.034408 14 1 0 0.839719 2.409625 -0.027698 15 6 0 -0.407678 0.779683 -0.821392 16 1 0 -0.461056 1.233291 -1.829561 17 6 0 -0.406892 -0.777799 -0.823566 18 1 0 -0.459806 -1.228645 -1.832997 19 6 0 -2.267199 -0.001692 0.391503 20 1 0 -3.326243 -0.001812 0.096249 21 1 0 -2.077058 -0.003112 1.474016 22 8 0 -1.656397 1.157291 -0.202780 23 8 0 -1.655233 -1.158393 -0.206022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550704 0.000000 3 C 2.535117 2.604750 0.000000 4 C 1.544152 2.535116 1.550705 0.000000 5 H 1.103595 2.183277 3.287233 2.190455 0.000000 6 H 1.104792 2.180669 3.291452 2.196345 1.769662 7 H 2.190455 3.287234 2.183277 1.103595 2.318535 8 H 2.196345 3.291450 2.180669 1.104792 2.922694 9 C 2.472536 1.517751 2.408163 2.861075 2.762381 10 H 3.289197 2.249785 3.446341 3.854781 3.313058 11 C 2.861077 2.408166 1.517752 2.472538 3.277549 12 H 3.854748 3.446308 2.249757 3.289169 4.128307 13 H 3.504539 3.711638 1.107133 2.200359 4.181848 14 H 2.200361 1.107135 3.711640 3.504541 2.513251 15 C 2.531853 1.553766 2.543825 2.969051 3.493001 16 H 3.509824 2.217091 3.365746 4.015031 4.361227 17 C 2.969055 2.543825 1.553766 2.531855 3.976449 18 H 4.015032 3.365741 2.217091 3.509825 4.972764 19 C 3.273681 3.371742 3.371735 3.273675 4.345686 20 H 4.348263 4.343294 4.343290 4.348259 5.406449 21 H 2.919212 3.506332 3.506320 2.919201 3.887041 22 O 2.927161 2.482492 3.492067 3.484827 3.935065 23 O 3.484842 3.492074 2.482493 2.927171 4.566600 6 7 8 9 10 6 H 0.000000 7 H 2.922693 0.000000 8 H 2.333557 1.769661 0.000000 9 C 3.436694 3.277549 3.865565 0.000000 10 H 4.219914 4.128339 4.890173 1.078168 0.000000 11 C 3.865568 2.762383 3.436696 1.342042 2.161968 12 H 4.890140 3.313038 4.219888 2.161938 2.616635 13 H 4.197579 2.513249 2.525044 3.364009 4.330928 14 H 2.525044 4.181851 4.197579 2.202314 2.479731 15 C 2.778706 3.976447 3.369817 2.448817 3.268183 16 H 3.761838 4.972766 4.460548 2.809161 3.359090 17 C 3.369824 3.493002 2.778708 2.843748 3.841406 18 H 4.460554 4.361227 3.761843 3.345945 4.210161 19 C 2.842142 4.345679 2.842131 4.480422 5.439894 20 H 3.823986 5.406443 3.823978 5.456046 6.379145 21 H 2.276496 3.887028 2.276475 4.683928 5.658566 22 O 2.589585 4.566585 3.479899 3.750734 4.548847 23 O 3.479919 3.935072 2.589596 4.144364 5.172171 11 12 13 14 15 11 C 0.000000 12 H 1.078131 0.000000 13 H 2.202312 2.479715 0.000000 14 H 3.364013 4.330898 4.818318 0.000000 15 C 2.843753 3.841377 3.513845 2.200605 0.000000 16 H 3.345957 4.210144 4.264377 2.514456 1.106804 17 C 2.448817 3.268152 2.200603 3.513847 1.557484 18 H 2.809154 3.359060 2.514457 4.264374 2.249321 19 C 4.480422 5.439859 3.955127 3.955139 2.353610 20 H 5.456046 6.379113 4.815139 4.815147 3.157661 21 H 4.683926 5.658527 4.072330 4.072350 2.944231 22 O 4.144365 5.172137 4.357437 2.798140 1.443803 23 O 3.750735 4.548817 2.798137 4.357446 2.385626 16 17 18 19 20 16 H 0.000000 17 C 2.249321 0.000000 18 H 2.461939 1.106804 0.000000 19 C 3.117766 2.353609 3.117769 0.000000 20 H 3.666541 3.157662 3.666548 1.099432 0.000000 21 H 3.879920 2.944228 3.879919 1.099086 1.859760 22 O 2.020156 2.385626 3.127640 1.438574 2.054587 23 O 3.127633 1.443802 2.020155 1.438574 2.054586 21 22 23 21 H 0.000000 22 O 2.082099 0.000000 23 O 2.082100 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): 1.9949291 1.1847455 1.0820075 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1701387564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_IRC_5.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) = -0.113671540351 A.U. after 5 cycles NFock= 4 Conv=0.66D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000004091 -0.000000268 -0.000000504 2 6 -0.000001853 -0.000000760 -0.000000204 3 6 -0.000002952 0.000001549 0.000000361 4 6 -0.000004085 0.000000303 -0.000000680 5 1 -0.000000032 0.000000108 0.000000276 6 1 -0.000000679 0.000000235 0.000000171 7 1 0.000000094 -0.000000171 0.000000354 8 1 -0.000000743 -0.000000277 0.000000192 9 6 -0.000002213 -0.000001322 0.000004472 10 1 0.000001400 0.000001097 -0.000000149 11 6 -0.000013551 0.000012870 0.000010238 12 1 0.000014889 -0.000012428 -0.000007058 13 1 -0.000000164 -0.000001585 0.000000004 14 1 -0.000000161 0.000000563 0.000000007 15 6 0.000000181 0.000000176 -0.000003408 16 1 0.000000178 0.000000141 -0.000000425 17 6 0.000000264 -0.000000141 -0.000003328 18 1 0.000000170 -0.000000170 -0.000000484 19 6 0.000017063 0.000000006 0.000017871 20 1 0.000000452 -0.000000004 0.000004702 21 1 0.000004779 0.000000011 0.000000987 22 8 -0.000004485 -0.000002856 -0.000011786 23 8 -0.000004463 0.000002926 -0.000011608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017871 RMS 0.000005349 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 = 0.0000444029 Magnitude of analytic gradient = 0.0000444324 Magnitude of difference = 0.0000001506 Angle between gradients (degrees)= 0.1905 Pt 20 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 = 0.905166042 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 0.737546 0.770449 1.436628 2 6 0 0.814910 1.302813 -0.017776 3 6 0 0.816220 -1.301934 -0.021402 4 6 0 0.738320 -0.773701 1.434477 5 1 0 1.592785 1.157263 2.017029 6 1 0 -0.174241 1.164022 1.920687 7 1 0 1.593946 -1.161270 2.013802 8 1 0 -0.173070 -1.169534 1.917435 9 6 0 2.033910 0.672975 -0.666555 10 1 0 2.808038 1.311204 -1.061231 11 6 0 2.034583 -0.669064 -0.668421 12 1 0 2.809393 -1.305446 -1.064890 13 1 0 0.842142 -2.408691 -0.034407 14 1 0 0.839719 2.409624 -0.027699 15 6 0 -0.407678 0.779683 -0.821393 16 1 0 -0.461056 1.233291 -1.829562 17 6 0 -0.406892 -0.777799 -0.823567 18 1 0 -0.459805 -1.228646 -1.832999 19 6 0 -2.267196 -0.001693 0.391505 20 1 0 -3.326243 -0.001812 0.096256 21 1 0 -2.077051 -0.003112 1.474017 22 8 0 -1.656397 1.157291 -0.202782 23 8 0 -1.655233 -1.158393 -0.206025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550705 0.000000 3 C 2.535116 2.604750 0.000000 4 C 1.544152 2.535116 1.550705 0.000000 5 H 1.103596 2.183278 3.287234 2.190456 0.000000 6 H 1.104793 2.180670 3.291453 2.196346 1.769663 7 H 2.190455 3.287234 2.183277 1.103595 2.318535 8 H 2.196345 3.291450 2.180669 1.104791 2.922695 9 C 2.472537 1.517752 2.408165 2.861077 2.762381 10 H 3.289172 2.249762 3.446313 3.854753 3.313038 11 C 2.861073 2.408161 1.517750 2.472535 3.277545 12 H 3.854800 3.446364 2.249804 3.289215 4.128353 13 H 3.504543 3.711641 1.107137 2.200362 4.181851 14 H 2.200360 1.107134 3.711638 3.504540 2.513251 15 C 2.531853 1.553766 2.543825 2.969051 3.493001 16 H 3.509824 2.217091 3.365746 4.015031 4.361228 17 C 2.969055 2.543825 1.553766 2.531855 3.976450 18 H 4.015032 3.365741 2.217091 3.509826 4.972765 19 C 3.273677 3.371740 3.371732 3.273670 4.345683 20 H 4.348259 4.343294 4.343289 4.348255 5.406446 21 H 2.919203 3.506326 3.506313 2.919192 3.887033 22 O 2.927161 2.482492 3.492066 3.484827 3.935066 23 O 3.484843 3.492074 2.482493 2.927171 4.566601 6 7 8 9 10 6 H 0.000000 7 H 2.922693 0.000000 8 H 2.333558 1.769661 0.000000 9 C 3.436696 3.277550 3.865567 0.000000 10 H 4.219891 4.128314 4.890145 1.078137 0.000000 11 C 3.865564 2.762381 3.436692 1.342041 2.161942 12 H 4.890196 3.313071 4.219932 2.161989 2.616653 13 H 4.197583 2.513250 2.525045 3.364014 4.330905 14 H 2.525044 4.181850 4.197578 2.202313 2.479717 15 C 2.778707 3.976447 3.369817 2.448819 3.268160 16 H 3.761839 4.972766 4.460548 2.809162 3.359074 17 C 3.369825 3.493002 2.778708 2.843750 3.841379 18 H 4.460556 4.361227 3.761843 3.345948 4.210138 19 C 2.842139 4.345674 2.842126 4.480422 5.439866 20 H 3.823981 5.406438 3.823972 5.456048 6.379122 21 H 2.276489 3.887018 2.276466 4.683923 5.658533 22 O 2.589586 4.566585 3.479898 3.750735 4.548825 23 O 3.479921 3.935073 2.589597 4.144366 5.172144 11 12 13 14 15 11 C 0.000000 12 H 1.078193 0.000000 13 H 2.202315 2.479743 0.000000 14 H 3.364008 4.330951 4.818321 0.000000 15 C 2.843749 3.841433 3.513848 2.200604 0.000000 16 H 3.345955 4.210196 4.264381 2.514455 1.106804 17 C 2.448815 3.268201 2.200606 3.513846 1.557484 18 H 2.809154 3.359099 2.514459 4.264373 2.249322 19 C 4.480417 5.439910 3.955127 3.955136 2.353609 20 H 5.456043 6.379166 4.815140 4.815146 3.157663 21 H 4.683915 5.658574 4.072325 4.072345 2.944228 22 O 4.144361 5.172194 4.357439 2.798140 1.443803 23 O 3.750733 4.548864 2.798139 4.357445 2.385626 16 17 18 19 20 16 H 0.000000 17 C 2.249321 0.000000 18 H 2.461940 1.106804 0.000000 19 C 3.117767 2.353608 3.117770 0.000000 20 H 3.666545 3.157664 3.666553 1.099432 0.000000 21 H 3.879918 2.944225 3.879918 1.099086 1.859760 22 O 2.020156 2.385626 3.127640 1.438574 2.054587 23 O 3.127633 1.443802 2.020155 1.438574 2.054586 21 22 23 21 H 0.000000 22 O 2.082100 0.000000 23 O 2.082100 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): 1.9949288 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 389.1700797309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_IRC_5.chk" B after Tr= 0.000000 -0.000001 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) = -0.113671540802 A.U. after 6 cycles NFock= 5 Conv=0.59D-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 -0.000004170 0.000000083 -0.000000133 2 6 -0.000002956 -0.000000970 0.000000493 3 6 -0.000001212 -0.000000213 -0.000000570 4 6 -0.000004108 0.000000313 -0.000000576 5 1 -0.000000387 -0.000000041 0.000000034 6 1 -0.000000252 0.000000056 -0.000000060 7 1 0.000000124 -0.000000179 0.000000369 8 1 -0.000000827 -0.000000301 0.000000254 9 6 -0.000010903 -0.000010758 0.000008907 10 1 0.000012563 0.000010541 -0.000005910 11 6 0.000006353 -0.000006754 0.000000153 12 1 -0.000007929 0.000006723 0.000004517 13 1 -0.000000152 0.000000393 -0.000000007 14 1 -0.000000173 0.000001061 0.000000015 15 6 0.000000266 0.000000227 -0.000003457 16 1 0.000000183 0.000000117 -0.000000378 17 6 0.000000113 -0.000000287 -0.000003516 18 1 0.000000179 -0.000000077 -0.000000278 19 6 0.000016990 0.000000040 0.000017792 20 1 0.000000547 -0.000000007 0.000004709 21 1 0.000004760 0.000000007 0.000000919 22 8 -0.000004533 -0.000002902 -0.000011720 23 8 -0.000004477 0.000002932 -0.000011555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017792 RMS 0.000005228 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 = 0.0000434214 Magnitude of analytic gradient = 0.0000434271 Magnitude of difference = 0.0000001519 Angle between gradients (degrees)= 0.2003 Pt 20 Step number 19 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 = 0.905407190 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 0.737545 0.770449 1.436628 2 6 0 0.814910 1.302812 -0.017775 3 6 0 0.816220 -1.301934 -0.021403 4 6 0 0.738320 -0.773701 1.434477 5 1 0 1.592784 1.157262 2.017029 6 1 0 -0.174241 1.164021 1.920687 7 1 0 1.593948 -1.161272 2.013803 8 1 0 -0.173073 -1.169536 1.917436 9 6 0 2.033907 0.672972 -0.666553 10 1 0 2.808081 1.311239 -1.061250 11 6 0 2.034582 -0.669064 -0.668421 12 1 0 2.809396 -1.305450 -1.064895 13 1 0 0.842141 -2.408693 -0.034408 14 1 0 0.839719 2.409629 -0.027698 15 6 0 -0.407678 0.779684 -0.821393 16 1 0 -0.461055 1.233292 -1.829563 17 6 0 -0.406892 -0.777799 -0.823567 18 1 0 -0.459805 -1.228645 -1.833000 19 6 0 -2.267193 -0.001692 0.391508 20 1 0 -3.326242 -0.001812 0.096267 21 1 0 -2.077040 -0.003112 1.474019 22 8 0 -1.656398 1.157291 -0.202783 23 8 0 -1.655234 -1.158392 -0.206026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550704 0.000000 3 C 2.535116 2.604750 0.000000 4 C 1.544152 2.535115 1.550704 0.000000 5 H 1.103596 2.183278 3.287234 2.190456 0.000000 6 H 1.104792 2.180669 3.291453 2.196346 1.769663 7 H 2.190457 3.287236 2.183280 1.103599 2.318537 8 H 2.196348 3.291453 2.180671 1.104795 2.922697 9 C 2.472534 1.517750 2.408160 2.861072 2.762379 10 H 3.289220 2.249809 3.446370 3.854807 3.313074 11 C 2.861072 2.408160 1.517750 2.472534 3.277544 12 H 3.854807 3.446370 2.249809 3.289220 4.128359 13 H 3.504544 3.711643 1.107139 2.200364 4.181853 14 H 2.200364 1.107139 3.711643 3.504544 2.513253 15 C 2.531853 1.553766 2.543825 2.969051 3.493001 16 H 3.509825 2.217092 3.365746 4.015031 4.361228 17 C 2.969055 2.543825 1.553766 2.531855 3.976450 18 H 4.015033 3.365742 2.217091 3.509826 4.972766 19 C 3.273672 3.371736 3.371730 3.273666 4.345678 20 H 4.348254 4.343292 4.343288 4.348250 5.406440 21 H 2.919193 3.506318 3.506306 2.919182 3.887022 22 O 2.927162 2.482492 3.492066 3.484828 3.935067 23 O 3.484843 3.492073 2.482493 2.927172 4.566601 6 7 8 9 10 6 H 0.000000 7 H 2.922696 0.000000 8 H 2.333559 1.769667 0.000000 9 C 3.436693 3.277548 3.865565 0.000000 10 H 4.219937 4.128363 4.890204 1.078200 0.000000 11 C 3.865564 2.762382 3.436695 1.342037 2.161993 12 H 4.890202 3.313077 4.219940 2.161993 2.616692 13 H 4.197585 2.513253 2.525048 3.364011 4.330960 14 H 2.525046 4.181856 4.197584 2.202316 2.479746 15 C 2.778707 3.976450 3.369820 2.448816 3.268208 16 H 3.761840 4.972770 4.460552 2.809161 3.359111 17 C 3.369825 3.493005 2.778710 2.843746 3.841435 18 H 4.460556 4.361231 3.761845 3.345945 4.210189 19 C 2.842134 4.345674 2.842122 4.480416 5.439917 20 H 3.823975 5.406437 3.823965 5.456044 6.379174 21 H 2.276479 3.887012 2.276457 4.683911 5.658579 22 O 2.589587 4.566589 3.479900 3.750733 4.548872 23 O 3.479921 3.935077 2.589598 4.144362 5.172201 11 12 13 14 15 11 C 0.000000 12 H 1.078200 0.000000 13 H 2.202317 2.479746 0.000000 14 H 3.364011 4.330960 4.818327 0.000000 15 C 2.843748 3.841437 3.513850 2.200607 0.000000 16 H 3.345955 4.210199 4.264383 2.514458 1.106804 17 C 2.448814 3.268205 2.200607 3.513850 1.557484 18 H 2.809153 3.359101 2.514460 4.264377 2.249322 19 C 4.480414 5.439913 3.955126 3.955137 2.353609 20 H 5.456043 6.379171 4.815140 4.815147 3.157665 21 H 4.683907 5.658571 4.072320 4.072340 2.944224 22 O 4.144360 5.172199 4.357441 2.798143 1.443803 23 O 3.750732 4.548868 2.798140 4.357449 2.385625 16 17 18 19 20 16 H 0.000000 17 C 2.249322 0.000000 18 H 2.461940 1.106804 0.000000 19 C 3.117768 2.353608 3.117772 0.000000 20 H 3.666551 3.157666 3.666558 1.099432 0.000000 21 H 3.879917 2.944221 3.879917 1.099086 1.859760 22 O 2.020157 2.385626 3.127640 1.438574 2.054587 23 O 3.127633 1.443802 2.020156 1.438574 2.054587 21 22 23 21 H 0.000000 22 O 2.082100 0.000000 23 O 2.082100 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 389.1699241886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_IRC_5.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) = -0.113671541282 A.U. after 5 cycles NFock= 4 Conv=0.83D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000004244 -0.000000062 0.000000014 2 6 -0.000001420 0.000001415 -0.000000363 3 6 -0.000001432 -0.000001466 -0.000000221 4 6 -0.000004191 -0.000001008 0.000001070 5 1 -0.000000305 -0.000000010 0.000000079 6 1 -0.000000349 0.000000086 0.000000012 7 1 -0.000001423 0.000000496 -0.000000675 8 1 0.000000766 0.000000362 -0.000000567 9 6 0.000010066 0.000009391 -0.000001787 10 1 -0.000010497 -0.000008922 0.000005830 11 6 0.000009907 -0.000009166 -0.000001791 12 1 -0.000010274 0.000008731 0.000005810 13 1 -0.000000169 0.000001443 0.000000001 14 1 -0.000000168 -0.000001364 -0.000000004 15 6 0.000000118 0.000000482 -0.000003753 16 1 0.000000196 -0.000000042 -0.000000036 17 6 0.000000110 -0.000000479 -0.000003734 18 1 0.000000188 0.000000032 -0.000000042 19 6 0.000016877 0.000000025 0.000017672 20 1 0.000000623 -0.000000006 0.000004714 21 1 0.000004742 0.000000009 0.000000895 22 8 -0.000004578 -0.000002891 -0.000011653 23 8 -0.000004543 0.000002945 -0.000011473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017672 RMS 0.000005205 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 = 0.0000432529 Magnitude of analytic gradient = 0.0000432352 Magnitude of difference = 0.0000001768 Angle between gradients (degrees)= 0.2330 Pt 20 Step number 20 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 = 0.905702497 at pt 443 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 Fri Nov 17 10:22:55 2017. Job cpu time: 0 days 0 hours 5 minutes 32.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 5 Scr= 1