Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7532. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO \exercise2_exo_bernyTS_IRC_forward_trial1_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=100,calcall) pm6 geom=connectivity integral=g rid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,26=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=10,22=1,26=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=10,22=1,26=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; -------------------------------------------- exercise2_exo_bernyTS_IRC_forward_trial1_pm6 -------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.57895 1.47046 0.01925 C -1.57891 2.87681 0.01937 C -2.50825 3.52839 0.82292 C -2.89927 2.94397 2.15629 C -2.89924 1.40301 2.15618 C -2.50836 0.8188 0.82267 H -0.98431 0.92541 -0.70691 H -0.98424 3.42195 -0.70669 H -2.66774 4.60222 0.73006 H -2.18055 3.31567 2.91633 H -2.18039 1.03123 2.91608 H -2.66781 -0.25504 0.72969 H -3.89055 1.0131 2.46315 H -3.89065 3.3338 2.46318 C -5.96373 2.17364 1.08094 C -4.23066 1.47315 -0.27441 C -4.23068 2.87399 -0.27448 H -5.82073 2.17371 2.16916 H -3.97056 0.75699 -1.03054 H -3.9705 3.59011 -1.0306 H -7.00568 2.17362 0.73404 O -5.29973 3.33864 0.52302 O -5.29973 1.00858 0.52316 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward 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 -1.578947 1.470462 0.019249 2 6 0 -1.578909 2.876811 0.019373 3 6 0 -2.508245 3.528394 0.822916 4 6 0 -2.899272 2.943972 2.156288 5 6 0 -2.899239 1.403008 2.156184 6 6 0 -2.508361 0.818795 0.822665 7 1 0 -0.984313 0.925411 -0.706907 8 1 0 -0.984237 3.421953 -0.706688 9 1 0 -2.667738 4.602224 0.730056 10 1 0 -2.180547 3.315670 2.916333 11 1 0 -2.180392 1.031234 2.916075 12 1 0 -2.667805 -0.255039 0.729688 13 1 0 -3.890553 1.013095 2.463152 14 1 0 -3.890645 3.333797 2.463180 15 6 0 -5.963725 2.173638 1.080944 16 6 0 -4.230658 1.473148 -0.274413 17 6 0 -4.230679 2.873994 -0.274483 18 1 0 -5.820727 2.173709 2.169161 19 1 0 -3.970560 0.756992 -1.030537 20 1 0 -3.970496 3.590106 -1.030603 21 1 0 -7.005684 2.173622 0.734043 22 8 0 -5.299731 3.338640 0.523024 23 8 0 -5.299733 1.008584 0.523158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406349 0.000000 3 C 2.396781 1.390650 0.000000 4 C 2.912289 2.512822 1.507426 0.000000 5 C 2.512810 2.912272 2.539241 1.540964 0.000000 6 C 1.390668 2.396787 2.709599 2.539240 1.507436 7 H 1.085345 2.165407 3.382048 3.992436 3.477403 8 H 2.165406 1.085347 2.161855 3.477421 3.992419 9 H 3.390965 2.160479 1.089574 2.199442 3.510330 10 H 3.487092 2.991144 2.129562 1.110132 2.180051 11 H 2.991030 3.486950 3.274845 2.180053 1.110131 12 H 2.160484 3.390977 3.787944 3.510333 2.199448 13 H 3.394903 3.845672 3.305734 2.192051 1.108587 14 H 3.845616 3.394871 2.153918 1.108588 2.192049 15 C 4.565953 4.565961 3.720522 3.337761 3.337827 16 C 2.667924 3.014690 2.897391 3.137550 2.772255 17 C 3.014608 2.668004 2.144599 2.772398 3.137622 18 H 4.807221 4.807178 3.823622 3.021319 3.021463 19 H 2.707564 3.363917 3.640649 4.010785 3.423486 20 H 3.363716 2.707569 2.361677 3.423636 4.010810 21 H 5.518590 5.518615 4.697900 4.413484 4.413527 22 O 4.193818 3.783050 2.813954 2.930105 3.489448 23 O 3.783055 4.193877 3.772493 3.489277 2.929969 6 7 8 9 10 6 C 0.000000 7 H 2.161870 0.000000 8 H 3.382056 2.496542 0.000000 9 H 3.787917 4.291589 2.508276 0.000000 10 H 3.274949 4.502464 3.816901 2.583096 0.000000 11 H 2.129568 3.816779 4.502303 4.215229 2.284436 12 H 1.089581 2.508269 4.291602 4.857263 4.215305 13 H 2.153928 4.301534 4.929214 4.169022 2.903678 14 H 3.305637 4.929152 4.301516 2.471463 1.769212 15 C 3.720463 5.435902 5.435919 4.109098 4.357215 16 C 2.144310 3.320515 3.811030 3.639065 4.216480 17 C 2.897232 3.810887 3.320609 2.537452 3.818301 18 H 3.823691 5.763759 5.763702 4.232026 3.887577 19 H 2.361399 3.008450 4.015597 4.425251 5.032769 20 H 3.640413 4.015304 3.008478 2.412775 4.342526 21 H 4.697800 6.315954 6.316000 4.971509 5.417436 22 O 3.772420 5.095021 4.488053 2.926926 3.931636 23 O 2.813802 4.488076 5.095133 4.459199 4.558427 11 12 13 14 15 11 H 0.000000 12 H 2.583091 0.000000 13 H 1.769214 2.471472 0.000000 14 H 2.903769 4.168942 2.320702 0.000000 15 C 4.357339 4.109129 2.748709 2.748492 0.000000 16 C 3.818127 2.537195 2.796709 3.327467 2.308939 17 C 4.216527 3.638926 3.327653 2.796755 2.308924 18 H 3.887823 4.232235 2.271349 2.271006 1.097572 19 H 4.342310 2.412420 3.503977 4.341931 3.230781 20 H 5.032749 4.425016 4.342085 3.504082 3.230785 21 H 5.417542 4.971479 3.747090 3.746917 1.098189 22 O 4.558628 4.459179 3.340365 2.397864 1.452375 23 O 3.931520 2.926849 2.397788 3.340034 1.452364 16 17 18 19 20 16 C 0.000000 17 C 1.400846 0.000000 18 H 2.998359 2.998341 0.000000 19 H 1.073431 2.262958 3.958317 0.000000 20 H 2.262967 1.073419 3.958286 2.833114 0.000000 21 H 3.034537 3.034518 1.861098 3.785837 3.785864 22 O 2.293226 1.412369 2.082851 3.293198 2.060063 23 O 1.412395 2.293221 2.082853 2.060089 3.293220 21 22 23 21 H 0.000000 22 O 2.076553 0.000000 23 O 2.076549 2.330056 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9000508 1.0978118 1.0231912 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3655538086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.543300115663E-02 A.U. after 18 cycles NFock= 17 Conv=0.34D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.16D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.87D-04 Max=8.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.84D-05 Max=5.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.98D-06 Max=8.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.57D-06 Max=1.65D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.68D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.00D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.73D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=1.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50339 -0.50087 Alpha occ. eigenvalues -- -0.49231 -0.48980 -0.47426 -0.46325 -0.43305 Alpha occ. eigenvalues -- -0.42411 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 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 4.201394 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201339 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080815 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.258250 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.258256 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080780 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857866 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857868 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.870174 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862204 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862204 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870179 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857454 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857459 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.791316 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993084 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993098 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876214 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.823259 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.823256 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.871849 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425829 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425853 Mulliken charges: 1 1 C -0.201394 2 C -0.201339 3 C -0.080815 4 C -0.258250 5 C -0.258256 6 C -0.080780 7 H 0.142134 8 H 0.142132 9 H 0.129826 10 H 0.137796 11 H 0.137796 12 H 0.129821 13 H 0.142546 14 H 0.142541 15 C 0.208684 16 C 0.006916 17 C 0.006902 18 H 0.123786 19 H 0.176741 20 H 0.176744 21 H 0.128151 22 O -0.425829 23 O -0.425853 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059259 2 C -0.059207 3 C 0.049010 4 C 0.022088 5 C 0.022085 6 C 0.049041 15 C 0.460620 16 C 0.183657 17 C 0.183647 22 O -0.425829 23 O -0.425853 APT charges: 1 1 C -0.201394 2 C -0.201339 3 C -0.080815 4 C -0.258250 5 C -0.258256 6 C -0.080780 7 H 0.142134 8 H 0.142132 9 H 0.129826 10 H 0.137796 11 H 0.137796 12 H 0.129821 13 H 0.142546 14 H 0.142541 15 C 0.208684 16 C 0.006916 17 C 0.006902 18 H 0.123786 19 H 0.176741 20 H 0.176744 21 H 0.128151 22 O -0.425829 23 O -0.425853 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.059259 2 C -0.059207 3 C 0.049010 4 C 0.022088 5 C 0.022085 6 C 0.049041 15 C 0.460620 16 C 0.183657 17 C 0.183647 22 O -0.425829 23 O -0.425853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0679 Y= 0.0000 Z= 0.2345 Tot= 0.2441 N-N= 3.833655538086D+02 E-N=-6.904649249354D+02 KE=-3.754909981738D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.520 -0.003 83.838 -10.164 0.002 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 -0.000002300 0.000027239 -0.000013528 2 6 0.000000666 -0.000028939 -0.000014082 3 6 -0.000016729 0.000007794 -0.000000155 4 6 0.000003349 0.000000174 0.000004222 5 6 0.000003030 -0.000000360 0.000003116 6 6 -0.000008411 -0.000006965 0.000005350 7 1 0.000002501 -0.000000135 0.000002232 8 1 0.000001865 -0.000000028 0.000001578 9 1 0.000002923 0.000001948 0.000001307 10 1 -0.000001916 0.000001863 0.000002039 11 1 -0.000001858 -0.000001726 0.000001966 12 1 0.000002224 -0.000001062 0.000001677 13 1 -0.000000908 -0.000001205 -0.000003256 14 1 -0.000000600 0.000001855 -0.000003275 15 6 0.000000119 0.000001191 0.000007013 16 6 0.000007828 -0.000022300 0.000003124 17 6 0.000006956 0.000019809 0.000005027 18 1 -0.000002010 -0.000000362 -0.000001426 19 1 0.000000166 0.000000682 -0.000002249 20 1 0.000008237 0.000001570 0.000000245 21 1 0.000000017 -0.000000002 -0.000000141 22 8 -0.000004650 -0.000001627 0.000001802 23 8 -0.000000499 0.000000588 -0.000002586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028939 RMS 0.000007415 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 2.045165 -0.697430 -0.685753 2 6 0 2.045203 0.697532 -0.685629 3 6 0 1.097077 1.351060 0.114074 4 6 0 0.723165 0.770506 1.454772 5 6 0 0.723198 -0.770698 1.454668 6 6 0 1.096955 -1.351041 0.113822 7 1 0 2.645523 -1.250837 -1.400951 8 1 0 2.645599 1.251027 -1.400733 9 1 0 0.953793 2.427756 0.026451 10 1 0 1.443641 1.142902 2.211801 11 1 0 1.443797 -1.143169 2.211541 12 1 0 0.953731 -2.427743 0.026087 13 1 0 -0.267896 -1.159986 1.764539 14 1 0 -0.267989 1.159706 1.764566 15 6 0 -2.340754 0.000052 0.377993 16 6 0 -0.595006 -0.707623 -0.966791 17 6 0 -0.595032 0.707592 -0.966862 18 1 0 -2.198433 0.000124 1.466373 19 1 0 -0.364576 -1.409834 -1.747549 20 1 0 -0.364506 1.409764 -1.747610 21 1 0 -3.382750 0.000036 0.031039 22 8 0 -1.677561 1.164707 -0.179942 23 8 0 -1.677563 -1.164655 -0.179808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394961 0.000000 3 C 2.394766 1.401988 0.000000 4 C 2.912794 2.516829 1.508087 0.000000 5 C 2.516817 2.912777 2.537486 1.541204 0.000000 6 C 1.402009 2.394775 2.702101 2.537485 1.508099 7 H 1.085448 2.160604 3.385684 3.992048 3.475691 8 H 2.160602 1.085451 2.168541 3.475711 3.992031 9 H 3.386017 2.166082 1.089716 2.199947 3.510425 10 H 3.484891 2.992546 2.136327 1.109440 2.180402 11 H 2.992430 3.484748 3.277310 2.180405 1.109439 12 H 2.166086 3.386029 3.782544 3.510427 2.199952 13 H 3.401197 3.847613 3.300385 2.192022 1.108978 14 H 3.847558 3.401165 2.150383 1.108979 2.192019 15 C 4.566653 4.566661 3.703182 3.337762 3.337827 16 C 2.655106 3.004033 2.875689 3.128324 2.757736 17 C 3.003956 2.655190 2.108484 2.757882 3.128399 18 H 4.808986 4.808944 3.809741 3.021483 3.021627 19 H 2.727963 3.372788 3.636565 4.023919 3.441793 20 H 3.372584 2.727962 2.367602 3.441937 4.023941 21 H 5.519285 5.519311 4.679852 4.413522 4.413565 22 O 4.193100 3.785888 2.796388 2.931070 3.490184 23 O 3.785893 4.193159 3.756836 3.490013 2.930933 6 7 8 9 10 6 C 0.000000 7 H 2.168557 0.000000 8 H 3.385695 2.501863 0.000000 9 H 3.782516 4.293189 2.506742 0.000000 10 H 3.277416 4.497386 3.808779 2.581967 0.000000 11 H 2.136337 3.808653 4.497224 4.215000 2.286071 12 H 1.089724 2.506732 4.293201 4.855498 4.215075 13 H 2.150392 4.303091 4.931570 4.169576 2.903911 14 H 3.300285 4.931508 4.303075 2.474216 1.769175 15 C 3.703118 5.439883 5.439901 4.107477 4.357822 16 C 2.108185 3.314303 3.811317 3.635369 4.205231 17 C 2.875529 3.811177 3.314401 2.518828 3.801260 18 H 3.809806 5.766312 5.766255 4.231229 3.889256 19 H 2.367325 3.034157 4.032569 4.428574 5.046044 20 H 3.636322 4.032275 3.034181 2.433416 4.360911 21 H 4.679746 6.321025 6.321071 4.969854 5.418110 22 O 3.756757 5.100468 4.493050 2.926075 3.932278 23 O 2.796231 4.493072 5.100579 4.457801 4.559224 11 12 13 14 15 11 H 0.000000 12 H 2.581957 0.000000 13 H 1.769177 2.474226 0.000000 14 H 2.904003 4.169496 2.319693 0.000000 15 C 4.357945 4.107512 2.750444 2.750226 0.000000 16 C 3.801080 2.518572 2.787794 3.324781 2.314494 17 C 4.205281 3.635235 3.324969 2.787842 2.314475 18 H 3.889503 4.231441 2.271944 2.271600 1.097646 19 H 4.360701 2.433074 3.522290 4.352795 3.226606 20 H 5.046018 4.428341 4.352946 3.522389 3.226613 21 H 5.418216 4.969829 3.748732 3.748558 1.098240 22 O 4.559425 4.457784 3.342508 2.401673 1.451736 23 O 3.932162 2.926002 2.401597 3.342177 1.451725 16 17 18 19 20 16 C 0.000000 17 C 1.415215 0.000000 18 H 2.998694 2.998673 0.000000 19 H 1.075073 2.268497 3.959836 0.000000 20 H 2.268509 1.075060 3.959805 2.819598 0.000000 21 H 3.044333 3.044309 1.860857 3.776306 3.776337 22 O 2.301450 1.414237 2.082766 3.287793 2.059550 23 O 1.414267 2.301442 2.082768 2.059578 3.287819 21 22 23 21 H 0.000000 22 O 2.075727 0.000000 23 O 2.075722 2.329362 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9037524 1.1009543 1.0258674 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5227924864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_exo_bernyTS_IRC_forward_trial1_pm6.chk" B after Tr= 6.844415 -4.107482 -1.327397 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) = -0.669997838816E-02 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.17D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=8.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.39D-04 Max=2.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.56D-05 Max=5.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.47D-06 Max=1.70D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.49D-07 Max=4.47D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=9.95D-08 Max=1.26D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.74D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=1.99D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002444673 0.005265710 -0.002783681 2 6 0.002447916 -0.005267176 -0.002784918 3 6 -0.015054092 -0.002735947 -0.005191609 4 6 0.000563689 0.000124592 0.000751820 5 6 0.000563475 -0.000124937 0.000750710 6 6 -0.015050230 0.002738384 -0.005187124 7 1 0.000579256 -0.000175925 0.000665731 8 1 0.000578645 0.000175551 0.000665020 9 1 0.000070136 -0.000069093 -0.000028600 10 1 0.000126662 0.000051091 -0.000121734 11 1 0.000126759 -0.000050946 -0.000121929 12 1 0.000069770 0.000069982 -0.000027991 13 1 0.000058534 0.000038378 0.000219413 14 1 0.000058788 -0.000037755 0.000219334 15 6 0.000798824 0.000000915 -0.000459318 16 6 0.011902835 -0.007618805 0.008270558 17 6 0.011898321 0.007615403 0.008271894 18 1 0.000010624 -0.000000346 -0.000029217 19 1 -0.001243560 0.000757231 -0.000860529 20 1 -0.001235176 -0.000754701 -0.000857939 21 1 0.000077539 -0.000000030 -0.000054669 22 8 0.000101241 -0.000433450 -0.000650720 23 8 0.000105371 0.000431874 -0.000654498 ------------------------------------------------------------------- Cartesian Forces: Max 0.015054092 RMS 0.004086815 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 = 0.024078351 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 = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 0.25773 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.047830 -0.691595 -0.688788 2 6 0 2.047870 0.691695 -0.688665 3 6 0 1.080239 1.347909 0.108101 4 6 0 0.723839 0.770646 1.455651 5 6 0 0.723872 -0.770836 1.455547 6 6 0 1.080120 -1.347888 0.107854 7 1 0 2.653821 -1.253646 -1.392281 8 1 0 2.653891 1.253830 -1.392071 9 1 0 0.955005 2.427421 0.026271 10 1 0 1.445287 1.143615 2.210381 11 1 0 1.445441 -1.143880 2.210122 12 1 0 0.954941 -2.427405 0.025913 13 1 0 -0.267304 -1.159376 1.767545 14 1 0 -0.267394 1.159102 1.767574 15 6 0 -2.339851 0.000052 0.377459 16 6 0 -0.581669 -0.715847 -0.957290 17 6 0 -0.581698 0.715815 -0.957358 18 1 0 -2.198318 0.000120 1.466013 19 1 0 -0.380761 -1.401931 -1.761768 20 1 0 -0.380608 1.401882 -1.761784 21 1 0 -3.381811 0.000036 0.030281 22 8 0 -1.677536 1.164358 -0.180478 23 8 0 -1.677536 -1.164307 -0.180346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383290 0.000000 3 C 2.393917 1.414837 0.000000 4 C 2.913711 2.521385 1.508690 0.000000 5 C 2.521372 2.913694 2.536078 1.541482 0.000000 6 C 1.414858 2.393926 2.695797 2.536075 1.508701 7 H 1.085371 2.155599 3.390487 3.991654 3.473893 8 H 2.155596 1.085375 2.176178 3.473916 3.991638 9 H 3.381395 2.172149 1.089828 2.200333 3.510712 10 H 3.483709 2.995297 2.143496 1.108698 2.180674 11 H 2.995181 3.483565 3.280378 2.180676 1.108697 12 H 2.172152 3.381406 3.778287 3.510710 2.200333 13 H 3.407673 3.849606 3.294861 2.191946 1.109385 14 H 3.849552 3.407642 2.146069 1.109386 2.191947 15 C 4.568041 4.568050 3.685958 3.338039 3.338104 16 C 2.643284 2.994630 2.855886 3.120304 2.743947 17 C 2.994553 2.643370 2.072868 2.744092 3.120377 18 H 4.811591 4.811551 3.795971 3.022055 3.022197 19 H 2.748439 3.381282 3.632155 4.036336 3.459712 20 H 3.381018 2.748355 2.373490 3.459790 4.036310 21 H 5.520545 5.520572 4.661835 4.413828 4.413871 22 O 4.193005 3.789500 2.778901 2.932324 3.491176 23 O 3.789501 4.193063 3.741624 3.491006 2.932187 6 7 8 9 10 6 C 0.000000 7 H 2.176195 0.000000 8 H 3.390497 2.507476 0.000000 9 H 3.778262 4.295174 2.505040 0.000000 10 H 3.280481 4.492949 3.801386 2.580478 0.000000 11 H 2.143504 3.801255 4.492790 4.214727 2.287495 12 H 1.089836 2.505031 4.295184 4.854826 4.214798 13 H 2.146081 4.304226 4.933571 4.170274 2.903935 14 H 3.294763 4.933512 4.304211 2.476898 1.769066 15 C 3.685896 5.444309 5.444324 4.107497 4.358281 16 C 2.072571 3.308602 3.812810 3.634404 4.195270 17 C 2.855728 3.812679 3.308697 2.501716 3.785003 18 H 3.796034 5.769318 5.769261 4.231796 3.890697 19 H 2.373305 3.060588 4.049550 4.432301 5.058875 20 H 3.631874 4.049213 3.060522 2.456163 4.379348 21 H 4.661732 6.326473 6.326515 4.969929 5.418624 22 O 3.741548 5.106453 4.498580 2.927174 3.933022 23 O 2.778745 4.498602 5.106557 4.457967 4.560055 11 12 13 14 15 11 H 0.000000 12 H 2.580464 0.000000 13 H 1.769070 2.476906 0.000000 14 H 2.904029 4.170194 2.318479 0.000000 15 C 4.358402 4.107528 2.751739 2.751526 0.000000 16 C 3.784824 2.501458 2.778538 3.322512 2.320618 17 C 4.195317 3.634269 3.322692 2.778587 2.320593 18 H 3.890940 4.231998 2.272481 2.272146 1.097716 19 H 4.379214 2.455912 3.539457 4.362109 3.221782 20 H 5.058794 4.432042 4.362230 3.539509 3.221819 21 H 5.418728 4.969900 3.749998 3.749829 1.098278 22 O 4.560254 4.457948 3.344143 2.404877 1.451056 23 O 3.932905 2.927097 2.404799 3.343818 1.451047 16 17 18 19 20 16 C 0.000000 17 C 1.431661 0.000000 18 H 2.999759 2.999734 0.000000 19 H 1.076225 2.274268 3.960786 0.000000 20 H 2.274294 1.076210 3.960767 2.803813 0.000000 21 H 3.054272 3.054243 1.860640 3.766066 3.766150 22 O 2.310743 1.416190 2.082690 3.281454 2.058875 23 O 1.416221 2.310728 2.082690 2.058880 3.281508 21 22 23 21 H 0.000000 22 O 2.074758 0.000000 23 O 2.074756 2.328665 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9066459 1.1037281 1.0281523 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.6422964592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_exo_bernyTS_IRC_forward_trial1_pm6.chk" B after Tr= -0.000088 0.000000 -0.000108 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) = -0.106424562766E-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=5.30D-04 Max=8.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=2.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.21D-05 Max=5.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.48D-06 Max=8.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.28D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.31D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=7.89D-08 Max=9.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.41D-08 Max=1.16D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.09D-09 Max=1.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004405952 0.008986260 -0.005148513 2 6 0.004406763 -0.008986734 -0.005149785 3 6 -0.029922965 -0.005831766 -0.011168337 4 6 0.001105315 0.000216195 0.001511477 5 6 0.001105153 -0.000215383 0.001511754 6 6 -0.029927094 0.005834018 -0.011167113 7 1 0.001234021 -0.000415755 0.001373598 8 1 0.001233922 0.000415218 0.001373260 9 1 0.000151734 -0.000120649 -0.000049398 10 1 0.000276169 0.000129234 -0.000271102 11 1 0.000276072 -0.000129121 -0.000271152 12 1 0.000152264 0.000120557 -0.000048773 13 1 0.000105489 0.000107906 0.000496581 14 1 0.000105525 -0.000107762 0.000496596 15 6 0.001708694 -0.000000717 -0.001016521 16 6 0.023932364 -0.014295459 0.017002745 17 6 0.023927643 0.014293144 0.017006530 18 1 0.000019169 -0.000000116 -0.000054651 19 1 -0.002388295 0.001394587 -0.001836093 20 1 -0.002385269 -0.001392440 -0.001835490 21 1 0.000152549 -0.000000067 -0.000121405 22 8 0.000161804 -0.000858355 -0.001316919 23 8 0.000163025 0.000857207 -0.001317289 ------------------------------------------------------------------- Cartesian Forces: Max 0.029927094 RMS 0.008111860 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 = 0.000015077 at pt 13 Maximum DWI gradient std dev = 0.011049205 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 = 0.51540 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.050259 -0.686697 -0.691641 2 6 0 2.050299 0.686798 -0.691519 3 6 0 1.063322 1.344603 0.101698 4 6 0 0.724454 0.770755 1.456473 5 6 0 0.724487 -0.770945 1.456369 6 6 0 1.063201 -1.344581 0.101452 7 1 0 2.662407 -1.256679 -1.383013 8 1 0 2.662477 1.256860 -1.382805 9 1 0 0.955931 2.426818 0.025967 10 1 0 1.447243 1.144566 2.208402 11 1 0 1.447397 -1.144831 2.208143 12 1 0 0.955871 -2.426804 0.025613 13 1 0 -0.266590 -1.158618 1.770997 14 1 0 -0.266680 1.158344 1.771026 15 6 0 -2.338860 0.000052 0.376871 16 6 0 -0.568163 -0.723774 -0.947565 17 6 0 -0.568194 0.723741 -0.947631 18 1 0 -2.198206 0.000119 1.465635 19 1 0 -0.396246 -1.393127 -1.774655 20 1 0 -0.396080 1.393088 -1.774666 21 1 0 -3.380771 0.000035 0.029413 22 8 0 -1.677461 1.163989 -0.181034 23 8 0 -1.677460 -1.163938 -0.180902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373495 0.000000 3 C 2.393661 1.426894 0.000000 4 C 2.914845 2.525626 1.509818 0.000000 5 C 2.525612 2.914827 2.534854 1.541700 0.000000 6 C 1.426916 2.393671 2.689184 2.534852 1.509830 7 H 1.085173 2.151730 3.395307 3.991094 3.471824 8 H 2.151727 1.085176 2.183745 3.471848 3.991078 9 H 3.377350 2.177177 1.090164 2.200563 3.510742 10 H 3.482442 2.997128 2.150724 1.107951 2.181081 11 H 2.997011 3.482297 3.283581 2.181082 1.107950 12 H 2.177179 3.377361 3.773704 3.510740 2.200562 13 H 3.413954 3.851950 3.289580 2.191705 1.109736 14 H 3.851897 3.413924 2.142488 1.109737 2.191706 15 C 4.569213 4.569223 3.668567 3.338176 3.338240 16 C 2.631161 2.985234 2.835645 3.111893 2.729848 17 C 2.985157 2.631248 2.036764 2.729994 3.111965 18 H 4.814043 4.814005 3.782265 3.022567 3.022708 19 H 2.767192 3.388932 3.625770 4.047042 3.476014 20 H 3.388661 2.767097 2.377593 3.476084 4.047011 21 H 5.521558 5.521586 4.643603 4.413999 4.414041 22 O 4.193048 3.792691 2.761241 2.933472 3.492050 23 O 3.792691 4.193107 3.726195 3.491880 2.933335 6 7 8 9 10 6 C 0.000000 7 H 2.183763 0.000000 8 H 3.395319 2.513538 0.000000 9 H 3.773679 4.297143 2.503146 0.000000 10 H 3.283684 4.487858 3.792911 2.578485 0.000000 11 H 2.150734 3.792778 4.487699 4.214275 2.289397 12 H 1.090173 2.503135 4.297152 4.853622 4.214345 13 H 2.142501 4.305394 4.935628 4.170736 2.903998 14 H 3.289482 4.935570 4.305382 2.479725 1.768904 15 C 3.668502 5.448783 5.448797 4.107064 4.358784 16 C 2.036464 3.303058 3.814365 3.632748 4.184816 17 C 2.835486 3.814237 3.303154 2.484214 3.768239 18 H 3.782326 5.772339 5.772283 4.232032 3.892398 19 H 2.377419 3.086643 4.065927 4.434254 5.069822 20 H 3.625486 4.065587 3.086565 2.477662 4.395957 21 H 4.643498 6.332004 6.332046 4.969534 5.419194 22 O 3.726117 5.112616 4.504213 2.927856 3.933645 23 O 2.761083 4.504234 5.112718 4.457699 4.560892 11 12 13 14 15 11 H 0.000000 12 H 2.578467 0.000000 13 H 1.768908 2.479732 0.000000 14 H 2.904091 4.170657 2.316962 0.000000 15 C 4.358905 4.107098 2.753253 2.753041 0.000000 16 C 3.768058 2.483961 2.769587 3.320240 2.326676 17 C 4.184863 3.632617 3.320418 2.769636 2.326647 18 H 3.892640 4.232236 2.273117 2.272783 1.097811 19 H 4.395834 2.477433 3.555764 4.370200 3.216172 20 H 5.069734 4.433999 4.370320 3.555809 3.216218 21 H 5.419298 4.969509 3.751496 3.751328 1.098320 22 O 4.561091 4.457682 3.345966 2.408500 1.450330 23 O 3.933527 2.927782 2.408421 3.345642 1.450321 16 17 18 19 20 16 C 0.000000 17 C 1.447515 0.000000 18 H 3.000766 3.000736 0.000000 19 H 1.077807 2.279181 3.960767 0.000000 20 H 2.279214 1.077792 3.960754 2.786215 0.000000 21 H 3.064171 3.064140 1.860429 3.755390 3.755486 22 O 2.319862 1.418436 2.082616 3.274139 2.057690 23 O 1.418470 2.319844 2.082616 2.057690 3.274203 21 22 23 21 H 0.000000 22 O 2.073726 0.000000 23 O 2.073724 2.327927 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9097335 1.1066318 1.0304626 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.7780204059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_exo_bernyTS_IRC_forward_trial1_pm6.chk" B after Tr= -0.000061 0.000000 -0.000071 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.168453815746E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.96D-03 Max=3.29D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.71D-04 Max=7.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.88D-05 Max=1.74D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.69D-05 Max=4.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.83D-06 Max=4.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.09D-07 Max=1.17D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=2.13D-07 Max=2.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=3.07D-08 Max=5.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.70D-09 Max=7.89D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005333435 0.010200002 -0.006527319 2 6 0.005334819 -0.010200523 -0.006528835 3 6 -0.040971520 -0.008420693 -0.016346141 4 6 0.001360528 0.000226869 0.001896932 5 6 0.001360290 -0.000226121 0.001896920 6 6 -0.040977082 0.008423237 -0.016344897 7 1 0.001749689 -0.000625919 0.001983441 8 1 0.001749731 0.000625198 0.001983222 9 1 0.000136926 -0.000187985 -0.000090700 10 1 0.000443697 0.000225441 -0.000488516 11 1 0.000443605 -0.000225319 -0.000488691 12 1 0.000137777 0.000187916 -0.000089899 13 1 0.000162984 0.000170753 0.000771833 14 1 0.000162949 -0.000170695 0.000771825 15 6 0.002567631 -0.000000861 -0.001513564 16 6 0.033053653 -0.018551951 0.023837311 17 6 0.033049385 0.018550891 0.023841754 18 1 0.000023998 -0.000000079 -0.000079271 19 1 -0.003059859 0.001983988 -0.002305732 20 1 -0.003058038 -0.001982518 -0.002305151 21 1 0.000223360 -0.000000112 -0.000187747 22 8 0.000385310 -0.001222638 -0.001843480 23 8 0.000386734 0.001221121 -0.001843296 ------------------------------------------------------------------- Cartesian Forces: Max 0.040977082 RMS 0.011084935 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 = 0.000017972 at pt 19 Maximum DWI gradient std dev = 0.006530071 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 = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 0.77308 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.052318 -0.682797 -0.694230 2 6 0 2.052359 0.682897 -0.694108 3 6 0 1.046360 1.341034 0.094741 4 6 0 0.724974 0.770831 1.457200 5 6 0 0.725007 -0.771021 1.457096 6 6 0 1.046237 -1.341011 0.094495 7 1 0 2.671210 -1.259942 -1.373073 8 1 0 2.671281 1.260119 -1.372866 9 1 0 0.956293 2.425881 0.025415 10 1 0 1.449643 1.145801 2.205635 11 1 0 1.449796 -1.146065 2.205375 12 1 0 0.956237 -2.425866 0.025065 13 1 0 -0.265711 -1.157752 1.775031 14 1 0 -0.265802 1.157479 1.775059 15 6 0 -2.337746 0.000051 0.376221 16 6 0 -0.554444 -0.731200 -0.937547 17 6 0 -0.554476 0.731167 -0.937611 18 1 0 -2.198086 0.000119 1.465226 19 1 0 -0.410596 -1.383525 -1.785844 20 1 0 -0.410423 1.383491 -1.785853 21 1 0 -3.379616 0.000035 0.028435 22 8 0 -1.677300 1.163600 -0.181613 23 8 0 -1.677299 -1.163549 -0.181480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365694 0.000000 3 C 2.393808 1.437867 0.000000 4 C 2.916080 2.529389 1.511527 0.000000 5 C 2.529375 2.916063 2.533783 1.541852 0.000000 6 C 1.437891 2.393821 2.682045 2.533782 1.511542 7 H 1.084875 2.149092 3.399955 3.990279 3.469382 8 H 2.149089 1.084879 2.191069 3.469407 3.990263 9 H 3.373875 2.181070 1.090784 2.200615 3.510468 10 H 3.480834 2.997676 2.157922 1.107204 2.181654 11 H 2.997558 3.480688 3.286822 2.181656 1.107202 12 H 2.181071 3.373885 3.768622 3.510466 2.200612 13 H 3.419954 3.854619 3.284636 2.191326 1.110030 14 H 3.854566 3.419924 2.139843 1.110031 2.191327 15 C 4.569990 4.570000 3.650978 3.338094 3.338158 16 C 2.618540 2.975626 2.814666 3.102873 2.715308 17 C 2.975551 2.618627 2.000091 2.715453 3.102945 18 H 4.816176 4.816138 3.768648 3.022969 3.023110 19 H 2.783628 3.395310 3.616979 4.055627 3.490189 20 H 3.395038 2.783529 2.379213 3.490254 4.055594 21 H 5.522174 5.522202 4.625141 4.413973 4.414015 22 O 4.193090 3.795271 2.743388 2.934433 3.492736 23 O 3.795270 4.193149 3.710465 3.492566 2.934295 6 7 8 9 10 6 C 0.000000 7 H 2.191089 0.000000 8 H 3.399969 2.520062 0.000000 9 H 3.768598 4.299070 2.501074 0.000000 10 H 3.286926 4.481851 3.783007 2.575919 0.000000 11 H 2.157934 3.782871 4.481691 4.213616 2.291866 12 H 1.090794 2.501061 4.299078 4.851747 4.213685 13 H 2.139858 4.306566 4.937740 4.170956 2.904172 14 H 3.284538 4.937682 4.306555 2.482663 1.768695 15 C 3.650912 5.453188 5.453203 4.105899 4.359336 16 C 1.999789 3.297589 3.815777 3.629984 4.173618 17 C 2.814506 3.815651 3.297688 2.466150 3.750788 18 H 3.768708 5.775270 5.775214 4.231723 3.894447 19 H 2.379043 3.111782 4.081344 4.434029 5.078374 20 H 3.616694 4.081004 3.111700 2.497035 4.410025 21 H 4.625033 6.337528 6.337571 4.968384 5.419845 22 O 3.710385 5.118855 4.509829 2.927802 3.934087 23 O 2.743228 4.509847 5.118956 4.456750 4.561708 11 12 13 14 15 11 H 0.000000 12 H 2.575896 0.000000 13 H 1.768699 2.482670 0.000000 14 H 2.904266 4.170878 2.315231 0.000000 15 C 4.359456 4.105936 2.755087 2.754876 0.000000 16 C 3.750606 2.465902 2.761049 3.317930 2.332570 17 C 4.173663 3.629857 3.318106 2.761097 2.332539 18 H 3.894688 4.231928 2.273921 2.273588 1.097924 19 H 4.409907 2.496819 3.570966 4.376951 3.209785 20 H 5.078284 4.433778 4.377071 3.571007 3.209836 21 H 5.419947 4.968363 3.753328 3.753160 1.098384 22 O 4.561906 4.456736 3.348091 2.412660 1.449556 23 O 3.933968 2.927733 2.412581 3.347767 1.449547 16 17 18 19 20 16 C 0.000000 17 C 1.462367 0.000000 18 H 3.001617 3.001584 0.000000 19 H 1.079735 2.283007 3.959677 0.000000 20 H 2.283043 1.079719 3.959668 2.767016 0.000000 21 H 3.073991 3.073957 1.860210 3.744452 3.744556 22 O 2.328628 1.421009 2.082542 3.265875 2.055947 23 O 1.421044 2.328608 2.082542 2.055945 3.265946 21 22 23 21 H 0.000000 22 O 2.072651 0.000000 23 O 2.072649 2.327149 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9132028 1.1097513 1.0328708 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.9398583122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_exo_bernyTS_IRC_forward_trial1_pm6.chk" B after Tr= -0.000028 0.000000 -0.000029 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.245820365560E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=6.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.32D-05 Max=1.42D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.20D-05 Max=3.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.20D-06 Max=4.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.37D-07 Max=8.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.77D-07 Max=1.82D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.92D-08 Max=2.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.10D-09 Max=5.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005234175 0.009499631 -0.006921331 2 6 0.005236354 -0.009500393 -0.006922787 3 6 -0.047977179 -0.010490319 -0.020502628 4 6 0.001309814 0.000175496 0.001886941 5 6 0.001309447 -0.000174785 0.001886555 6 6 -0.047981903 0.010492681 -0.020500354 7 1 0.002087703 -0.000784833 0.002465065 8 1 0.002087897 0.000783977 0.002464934 9 1 0.000009046 -0.000290600 -0.000165144 10 1 0.000627485 0.000326704 -0.000765822 11 1 0.000627388 -0.000326563 -0.000766108 12 1 0.000010061 0.000290533 -0.000164223 13 1 0.000232926 0.000215547 0.001035111 14 1 0.000232836 -0.000215561 0.001035107 15 6 0.003344238 -0.000000860 -0.001933381 16 6 0.039087768 -0.020277015 0.028642046 17 6 0.039085424 0.020277130 0.028648159 18 1 0.000031292 -0.000000066 -0.000101172 19 1 -0.003255567 0.002449935 -0.002310234 20 1 -0.003254527 -0.002448638 -0.002310169 21 1 0.000287863 -0.000000149 -0.000245079 22 8 0.000812764 -0.001499940 -0.002227898 23 8 0.000814694 0.001498088 -0.002227586 ------------------------------------------------------------------- Cartesian Forces: Max 0.047981903 RMS 0.012981061 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 = 0.000015275 at pt 45 Maximum DWI gradient std dev = 0.004538619 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 = 1.03075 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.053987 -0.679764 -0.696546 2 6 0 2.054029 0.679864 -0.696425 3 6 0 1.029390 1.337215 0.087274 4 6 0 0.725382 0.770877 1.457792 5 6 0 0.725415 -0.771066 1.457688 6 6 0 1.029266 -1.337191 0.087029 7 1 0 2.680120 -1.263397 -1.362473 8 1 0 2.680192 1.263571 -1.362266 9 1 0 0.955930 2.424577 0.024564 10 1 0 1.452547 1.147302 2.201973 11 1 0 1.452699 -1.147565 2.201711 12 1 0 0.955879 -2.424563 0.024218 13 1 0 -0.264629 -1.156841 1.779662 14 1 0 -0.264719 1.156567 1.779691 15 6 0 -2.336502 0.000051 0.375511 16 6 0 -0.540570 -0.738085 -0.927259 17 6 0 -0.540603 0.738052 -0.927321 18 1 0 -2.197939 0.000118 1.464779 19 1 0 -0.423472 -1.373295 -1.795137 20 1 0 -0.423296 1.373266 -1.795146 21 1 0 -3.378337 0.000034 0.027352 22 8 0 -1.677026 1.163192 -0.182212 23 8 0 -1.677024 -1.163143 -0.182079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359628 0.000000 3 C 2.394238 1.447819 0.000000 4 C 2.917314 2.532635 1.513764 0.000000 5 C 2.532620 2.917296 2.532842 1.541943 0.000000 6 C 1.447845 2.394254 2.674407 2.532842 1.513780 7 H 1.084495 2.147528 3.404389 3.989131 3.466493 8 H 2.147525 1.084499 2.198121 3.466519 3.989116 9 H 3.370855 2.183957 1.091643 2.200459 3.509860 10 H 3.478694 2.996830 2.164967 1.106466 2.182387 11 H 2.996711 3.478547 3.290011 2.182389 1.106464 12 H 2.183957 3.370864 3.763025 3.509857 2.200455 13 H 3.425666 3.857547 3.280088 2.190848 1.110259 14 H 3.857494 3.425637 2.138137 1.110260 2.190850 15 C 4.570322 4.570334 3.633224 3.337760 3.337823 16 C 2.605448 2.965773 2.793013 3.093230 2.700330 17 C 2.965697 2.605535 1.962976 2.700474 3.093300 18 H 4.817930 4.817893 3.755131 3.023231 3.023372 19 H 2.797444 3.400094 3.605710 4.061882 3.501927 20 H 3.399822 2.797344 2.378045 3.501991 4.061851 21 H 5.522346 5.522375 4.606485 4.413714 4.413756 22 O 4.193029 3.797209 2.725361 2.935147 3.493186 23 O 3.797207 4.193088 3.694458 3.493017 2.935009 6 7 8 9 10 6 C 0.000000 7 H 2.198141 0.000000 8 H 3.404405 2.526968 0.000000 9 H 3.763001 4.300913 2.498862 0.000000 10 H 3.290116 4.474783 3.771529 2.572774 0.000000 11 H 2.164979 3.771391 4.474622 4.212712 2.294867 12 H 1.091654 2.498845 4.300921 4.849140 4.212779 13 H 2.138153 4.307658 4.939845 4.170933 2.904498 14 H 3.279990 4.939788 4.307650 2.485619 1.768449 15 C 3.633157 5.457416 5.457432 4.103851 4.359935 16 C 1.962675 3.292144 3.816958 3.626005 4.161645 17 C 2.792853 3.816833 3.292243 2.447460 3.732641 18 H 3.755189 5.778001 5.777946 4.230734 3.896862 19 H 2.377877 3.135532 4.095506 4.431466 5.084264 20 H 3.605426 4.095167 3.135451 2.513735 4.421177 21 H 4.606375 6.342931 6.342975 4.966315 5.420575 22 O 3.694377 5.125044 4.515302 2.926825 3.934312 23 O 2.725200 4.515317 5.125145 4.454984 4.562463 11 12 13 14 15 11 H 0.000000 12 H 2.572748 0.000000 13 H 1.768453 2.485627 0.000000 14 H 2.904592 4.170855 2.313408 0.000000 15 C 4.360054 4.103892 2.757299 2.757088 0.000000 16 C 3.732459 2.447218 2.752985 3.315626 2.338252 17 C 4.161688 3.625881 3.315801 2.753031 2.338219 18 H 3.897102 4.230941 2.274950 2.274617 1.098046 19 H 4.421059 2.513529 3.584867 4.382328 3.202728 20 H 5.084173 4.431220 4.382450 3.584908 3.202784 21 H 5.420676 4.966297 3.755547 3.755380 1.098470 22 O 4.562660 4.454973 3.350577 2.417378 1.448744 23 O 3.934192 2.926759 2.417298 3.350254 1.448736 16 17 18 19 20 16 C 0.000000 17 C 1.476137 0.000000 18 H 3.002277 3.002241 0.000000 19 H 1.081857 2.285740 3.957531 0.000000 20 H 2.285779 1.081840 3.957525 2.746561 0.000000 21 H 3.083670 3.083635 1.859983 3.733459 3.733568 22 O 2.336982 1.423864 2.082468 3.256792 2.053662 23 O 1.423901 2.336959 2.082468 2.053658 3.256868 21 22 23 21 H 0.000000 22 O 2.071549 0.000000 23 O 2.071547 2.326335 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9171162 1.1131087 1.0353975 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.1313228191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_exo_bernyTS_IRC_forward_trial1_pm6.chk" B after Tr= 0.000010 0.000000 0.000014 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.332502989962E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.59D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.81D-05 Max=2.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.65D-06 Max=3.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.10D-07 Max=7.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.34D-07 Max=1.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.09D-08 Max=1.72D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.26D-09 Max=3.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004497623 0.007970598 -0.006686471 2 6 0.004500519 -0.007971666 -0.006687703 3 6 -0.052002287 -0.012076031 -0.023664068 4 6 0.001064476 0.000096605 0.001578105 5 6 0.001063997 -0.000095896 0.001577403 6 6 -0.052004621 0.012077708 -0.023659975 7 1 0.002280859 -0.000896707 0.002838786 8 1 0.002281188 0.000895747 0.002838745 9 1 -0.000194624 -0.000405052 -0.000261507 10 1 0.000815268 0.000418926 -0.001071330 11 1 0.000815143 -0.000418753 -0.001071686 12 1 -0.000193532 0.000404985 -0.000260507 13 1 0.000311020 0.000237411 0.001273192 14 1 0.000310889 -0.000237495 0.001273231 15 6 0.004033927 -0.000000808 -0.002272987 16 6 0.042725962 -0.020307573 0.031859502 17 6 0.042726605 0.020309260 0.031867630 18 1 0.000042370 -0.000000068 -0.000120080 19 1 -0.003109263 0.002771203 -0.002032814 20 1 -0.003108850 -0.002770099 -0.002033093 21 1 0.000345397 -0.000000173 -0.000292643 22 8 0.001397759 -0.001697789 -0.002496002 23 8 0.001400177 0.001695668 -0.002495728 ------------------------------------------------------------------- Cartesian Forces: Max 0.052004621 RMS 0.014097952 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 = 0.000010983 at pt 45 Maximum DWI gradient std dev = 0.003256871 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 = 1.28841 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.055266 -0.677443 -0.698594 2 6 0 2.055309 0.677543 -0.698473 3 6 0 1.012443 1.333175 0.079361 4 6 0 0.725671 0.770893 1.458219 5 6 0 0.725703 -0.771082 1.458114 6 6 0 1.012318 -1.333151 0.079118 7 1 0 2.689046 -1.267006 -1.351211 8 1 0 2.689119 1.267175 -1.351004 9 1 0 0.954736 2.422908 0.023372 10 1 0 1.455994 1.149039 2.197347 11 1 0 1.456146 -1.149301 2.197083 12 1 0 0.954689 -2.422894 0.023030 13 1 0 -0.263305 -1.155940 1.784881 14 1 0 -0.263396 1.155666 1.784910 15 6 0 -2.335120 0.000051 0.374744 16 6 0 -0.526611 -0.744420 -0.916727 17 6 0 -0.526643 0.744388 -0.916785 18 1 0 -2.197752 0.000118 1.464293 19 1 0 -0.434638 -1.362629 -1.802493 20 1 0 -0.434461 1.362604 -1.802504 21 1 0 -3.376924 0.000033 0.026165 22 8 0 -1.676614 1.162769 -0.182830 23 8 0 -1.676612 -1.162720 -0.182697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354986 0.000000 3 C 2.394845 1.456863 0.000000 4 C 2.918448 2.535344 1.516459 0.000000 5 C 2.535329 2.918430 2.532011 1.541975 0.000000 6 C 1.456890 2.394862 2.666326 2.532012 1.516476 7 H 1.084053 2.146848 3.408589 3.987577 3.463086 8 H 2.146846 1.084056 2.204890 3.463113 3.987561 9 H 3.368171 2.186005 1.092694 2.200092 3.508919 10 H 3.475864 2.994538 2.171752 1.105747 2.183267 11 H 2.994418 3.475716 3.293070 2.183268 1.105745 12 H 2.186003 3.368181 3.756936 3.508916 2.200087 13 H 3.431090 3.860657 3.275977 2.190312 1.110418 14 H 3.860605 3.431062 2.137328 1.110420 2.190313 15 C 4.570180 4.570192 3.615335 3.337148 3.337211 16 C 2.591941 2.955660 2.770791 3.082978 2.684934 17 C 2.955582 2.592027 1.925555 2.685077 3.083046 18 H 4.819267 4.819231 3.741715 3.023331 3.023471 19 H 2.808504 3.403086 3.592044 4.065769 3.511108 20 H 3.402815 2.808407 2.373987 3.511173 4.065738 21 H 5.522041 5.522072 4.587662 4.413195 4.413236 22 O 4.192770 3.798497 2.707177 2.935571 3.493366 23 O 3.798493 4.192830 3.678204 3.493197 2.935432 6 7 8 9 10 6 C 0.000000 7 H 2.204911 0.000000 8 H 3.408607 2.534181 0.000000 9 H 3.756913 4.302647 2.496540 0.000000 10 H 3.293176 4.466537 3.758370 2.569079 0.000000 11 H 2.171765 3.758230 4.466375 4.211544 2.298340 12 H 1.092706 2.496520 4.302654 4.845802 4.211610 13 H 2.137346 4.308571 4.941869 4.170694 2.905003 14 H 3.275879 4.941812 4.308565 2.488526 1.768178 15 C 3.615268 5.461373 5.461390 4.100836 4.360574 16 C 1.925257 3.286688 3.817857 3.620793 4.148899 17 C 2.770630 3.817733 3.286788 2.428129 3.713814 18 H 3.741773 5.780438 5.780384 4.228988 3.899647 19 H 2.373818 3.157562 4.108232 4.426560 5.087404 20 H 3.591764 4.107896 3.157485 2.527437 4.429248 21 H 4.587552 6.348114 6.348159 4.963226 5.421379 22 O 3.678123 5.131072 4.520525 2.924803 3.934293 23 O 2.707016 4.520538 5.131173 4.452323 4.563119 11 12 13 14 15 11 H 0.000000 12 H 2.569048 0.000000 13 H 1.768182 2.488533 0.000000 14 H 2.905097 4.170616 2.311606 0.000000 15 C 4.360692 4.100879 2.759931 2.759720 0.000000 16 C 3.713633 2.427893 2.745426 3.313374 2.343680 17 C 4.148939 3.620673 3.313547 2.745470 2.343646 18 H 3.899887 4.229197 2.276254 2.275921 1.098175 19 H 4.429130 2.527237 3.597406 4.386410 3.195166 20 H 5.087314 4.426320 4.386535 3.597447 3.195225 21 H 5.421478 4.963210 3.758189 3.758022 1.098573 22 O 4.563315 4.452315 3.353467 2.422650 1.447907 23 O 3.934172 2.924740 2.422570 3.353143 1.447898 16 17 18 19 20 16 C 0.000000 17 C 1.488808 0.000000 18 H 3.002716 3.002679 0.000000 19 H 1.084077 2.287458 3.954433 0.000000 20 H 2.287497 1.084060 3.954431 2.725233 0.000000 21 H 3.093144 3.093109 1.859747 3.722618 3.722730 22 O 2.344885 1.426943 2.082392 3.247068 2.050907 23 O 1.426981 2.344861 2.082392 2.050902 3.247148 21 22 23 21 H 0.000000 22 O 2.070432 0.000000 23 O 2.070430 2.325489 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9215067 1.1167152 1.0380551 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.3543498521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_exo_bernyTS_IRC_forward_trial1_pm6.chk" B after Tr= 0.000050 0.000000 0.000055 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.424340944865E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=2.22D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.17D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.25D-05 Max=9.66D-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=3.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.91D-07 Max=5.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.48D-08 Max=7.40D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.48D-08 Max=9.52D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.99D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003452257 0.006321895 -0.006119398 2 6 0.003455654 -0.006323292 -0.006120361 3 6 -0.053952865 -0.013189256 -0.025880417 4 6 0.000725017 0.000013235 0.001066628 5 6 0.000724478 -0.000012510 0.001065734 6 6 -0.053951659 0.013189805 -0.025873896 7 1 0.002365720 -0.000969017 0.003128139 8 1 0.002366162 0.000967981 0.003128192 9 1 -0.000435097 -0.000512514 -0.000366899 10 1 0.000995655 0.000493337 -0.001378573 11 1 0.000995478 -0.000493118 -0.001378944 12 1 -0.000433972 0.000512428 -0.000365845 13 1 0.000393387 0.000236392 0.001475703 14 1 0.000393227 -0.000236540 0.001475821 15 6 0.004636386 -0.000000737 -0.002534417 16 6 0.044565102 -0.019373975 0.033862353 17 6 0.044569378 0.019377543 0.033872741 18 1 0.000057050 -0.000000080 -0.000135952 19 1 -0.002749208 0.002958306 -0.001620954 20 1 -0.002749252 -0.002957383 -0.001621380 21 1 0.000396561 -0.000000184 -0.000331790 22 8 0.002088883 -0.001829858 -0.002673316 23 8 0.002091658 0.001827546 -0.002673171 ------------------------------------------------------------------- Cartesian Forces: Max 0.053952865 RMS 0.014669753 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 = 0.000007961 at pt 45 Maximum DWI gradient std dev = 0.002424891 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 = 1.54609 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.056164 -0.675679 -0.700387 2 6 0 2.056208 0.675778 -0.700266 3 6 0 0.995537 1.328953 0.071080 4 6 0 0.725841 0.770884 1.458454 5 6 0 0.725873 -0.771073 1.458349 6 6 0 0.995413 -1.328929 0.070839 7 1 0 2.697919 -1.270736 -1.339271 8 1 0 2.697993 1.270901 -1.339063 9 1 0 0.952660 2.420902 0.021817 10 1 0 1.460006 1.150972 2.191720 11 1 0 1.460158 -1.151234 2.191455 12 1 0 0.952617 -2.420889 0.021478 13 1 0 -0.261708 -1.155102 1.790657 14 1 0 -0.261800 1.154827 1.790687 15 6 0 -2.333597 0.000051 0.373925 16 6 0 -0.512633 -0.750226 -0.905980 17 6 0 -0.512663 0.750196 -0.906035 18 1 0 -2.197508 0.000118 1.463766 19 1 0 -0.443971 -1.351699 -1.807999 20 1 0 -0.443794 1.351677 -1.808011 21 1 0 -3.375367 0.000033 0.024875 22 8 0 -1.676042 1.162332 -0.183466 23 8 0 -1.676039 -1.162284 -0.183333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351456 0.000000 3 C 2.395546 1.465141 0.000000 4 C 2.919400 2.537517 1.519534 0.000000 5 C 2.537501 2.919382 2.531274 1.541957 0.000000 6 C 1.465168 2.395566 2.657882 2.531276 1.519552 7 H 1.083566 2.146866 3.412562 3.985544 3.459090 8 H 2.146864 1.083569 2.211387 3.459119 3.985528 9 H 3.365726 2.187391 1.093900 2.199530 3.507672 10 H 3.472224 2.990794 2.178193 1.105054 2.184272 11 H 2.990673 3.472075 3.295936 2.184273 1.105052 12 H 2.187387 3.365735 3.750416 3.507669 2.199523 13 H 3.436230 3.863878 3.272330 2.189757 1.110506 14 H 3.863827 3.436204 2.137350 1.110507 2.189758 15 C 4.569546 4.569560 3.597336 3.336248 3.336310 16 C 2.578090 2.945293 2.748129 3.072156 2.669154 17 C 2.945213 2.578173 1.887957 2.669293 3.072221 18 H 4.820164 4.820130 3.728393 3.023257 3.023396 19 H 2.816821 3.404207 3.576173 4.067374 3.517768 20 H 3.403938 2.816727 2.367103 3.517835 4.067346 21 H 5.521242 5.521274 4.568694 4.412399 4.412440 22 O 4.192237 3.799145 2.688845 2.935673 3.493252 23 O 3.799140 4.192297 3.661735 3.493083 2.935532 6 7 8 9 10 6 C 0.000000 7 H 2.211407 0.000000 8 H 3.412583 2.541637 0.000000 9 H 3.750395 4.304262 2.494129 0.000000 10 H 3.296042 4.457016 3.743451 2.564878 0.000000 11 H 2.178205 3.743309 4.456853 4.210112 2.302206 12 H 1.093913 2.494107 4.304268 4.841791 4.210176 13 H 2.137369 4.309201 4.943731 4.170287 2.905707 14 H 3.272233 4.943676 4.309198 2.491337 1.767897 15 C 3.597270 5.464987 5.465006 4.096827 4.361241 16 C 1.887664 3.281206 3.818461 3.614408 4.135409 17 C 2.747969 3.818336 3.281305 2.408182 3.694338 18 H 3.728452 5.782498 5.782445 4.226462 3.902794 19 H 2.366934 3.177692 4.119450 4.419425 5.087853 20 H 3.575898 4.119117 3.177620 2.538031 4.434252 21 H 4.568585 6.352995 6.353041 4.959076 5.422243 22 O 3.661656 5.136851 4.525414 2.921680 3.934010 23 O 2.688686 4.525423 5.136950 4.448749 4.563640 11 12 13 14 15 11 H 0.000000 12 H 2.564843 0.000000 13 H 1.767902 2.491344 0.000000 14 H 2.905800 4.170211 2.309930 0.000000 15 C 4.361359 4.096873 2.763011 2.762800 0.000000 16 C 3.694160 2.407956 2.738383 3.311217 2.348825 17 C 4.135445 3.614292 3.311387 2.738424 2.348790 18 H 3.903033 4.226672 2.277875 2.277542 1.098305 19 H 4.434132 2.537836 3.608628 4.389351 3.187272 20 H 5.087763 4.419191 4.389478 3.608670 3.187333 21 H 5.422341 4.959064 3.761276 3.761109 1.098690 22 O 4.563835 4.448744 3.356785 2.428459 1.447053 23 O 3.933888 2.921621 2.428379 3.356461 1.447045 16 17 18 19 20 16 C 0.000000 17 C 1.500422 0.000000 18 H 3.002917 3.002878 0.000000 19 H 1.086334 2.288278 3.950538 0.000000 20 H 2.288318 1.086317 3.950538 2.703376 0.000000 21 H 3.102357 3.102323 1.859505 3.712100 3.712214 22 O 2.352324 1.430179 2.082317 3.236890 2.047787 23 O 1.430217 2.352300 2.082317 2.047782 3.236974 21 22 23 21 H 0.000000 22 O 2.069312 0.000000 23 O 2.069310 2.324616 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9263788 1.1205735 1.0408487 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6094407373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_exo_bernyTS_IRC_forward_trial1_pm6.chk" B after Tr= 0.000092 0.000000 0.000093 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.518392166613E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.91D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.86D-04 Max=3.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.51D-05 Max=8.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.28D-05 Max=1.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.36D-07 Max=3.84D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.74D-08 Max=5.55D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.06D-08 Max=7.82D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=1.55D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002291655 0.004859692 -0.005393383 2 6 0.002295277 -0.004861425 -0.005394101 3 6 -0.054376600 -0.013841578 -0.027205058 4 6 0.000358838 -0.000062609 0.000431461 5 6 0.000358319 0.000063358 0.000430545 6 6 -0.054370968 0.013840604 -0.027195659 7 1 0.002369675 -0.001008702 0.003349401 8 1 0.002370198 0.001007613 0.003349552 9 1 -0.000682506 -0.000600660 -0.000471571 10 1 0.001160261 0.000545745 -0.001669316 11 1 0.001160009 -0.000545466 -0.001669641 12 1 -0.000681367 0.000600530 -0.000470479 13 1 0.000476779 0.000215520 0.001637241 14 1 0.000476607 -0.000215726 0.001637468 15 6 0.005153951 -0.000000658 -0.002723451 16 6 0.044988422 -0.017918593 0.034878284 17 6 0.044996710 0.017924255 0.034891108 18 1 0.000074724 -0.000000101 -0.000148932 19 1 -0.002273221 0.003031587 -0.001171394 20 1 -0.002273543 -0.003030799 -0.001171791 21 1 0.000442106 -0.000000180 -0.000363936 22 8 0.002840855 -0.001906067 -0.002778151 23 8 0.002843822 0.001903660 -0.002778195 ------------------------------------------------------------------- Cartesian Forces: Max 0.054376600 RMS 0.014829756 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 = 0.000006225 at pt 45 Maximum DWI gradient std dev = 0.001904887 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 = 1.80377 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.056695 -0.674334 -0.701941 2 6 0 2.056740 0.674433 -0.701821 3 6 0 0.978683 1.324594 0.062509 4 6 0 0.725898 0.770853 1.458480 5 6 0 0.725930 -0.771042 1.458375 6 6 0 0.978562 -1.324570 0.062272 7 1 0 2.706695 -1.274566 -1.326612 8 1 0 2.706772 1.274728 -1.326404 9 1 0 0.949688 2.418607 0.019884 10 1 0 1.464599 1.153061 2.185065 11 1 0 1.464749 -1.153321 2.184800 12 1 0 0.949649 -2.418594 0.019550 13 1 0 -0.259808 -1.154372 1.796962 14 1 0 -0.259900 1.154097 1.796992 15 6 0 -2.331924 0.000050 0.373056 16 6 0 -0.498700 -0.755536 -0.895047 17 6 0 -0.498727 0.755508 -0.895098 18 1 0 -2.197194 0.000117 1.463195 19 1 0 -0.451444 -1.340633 -1.811819 20 1 0 -0.451269 1.340614 -1.811832 21 1 0 -3.373650 0.000032 0.023475 22 8 0 -1.675291 1.161884 -0.184120 23 8 0 -1.675287 -1.161835 -0.183987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348767 0.000000 3 C 2.396290 1.472792 0.000000 4 C 2.920104 2.539160 1.522913 0.000000 5 C 2.539144 2.920085 2.530616 1.541896 0.000000 6 C 1.472820 2.396313 2.649164 2.530619 1.522931 7 H 1.083048 2.147418 3.416331 3.982968 3.454435 8 H 2.147417 1.083051 2.217624 3.454465 3.982951 9 H 3.363448 2.188279 1.095227 2.198802 3.506164 10 H 3.467673 2.985603 2.184212 1.104394 2.185379 11 H 2.985481 3.467523 3.298551 2.185381 1.104392 12 H 2.188274 3.363457 3.743547 3.506160 2.198794 13 H 3.441095 3.867148 3.269167 2.189219 1.110523 14 H 3.867097 3.441070 2.138127 1.110525 2.189220 15 C 4.568412 4.568427 3.579242 3.335050 3.335112 16 C 2.563968 2.934693 2.725164 3.060817 2.653028 17 C 2.934611 2.564048 1.850300 2.653163 3.060878 18 H 4.820609 4.820576 3.715152 3.023000 3.023139 19 H 2.822507 3.403465 3.558343 4.066862 3.522047 20 H 3.403199 2.822416 2.357578 3.522115 4.066835 21 H 5.519931 5.519964 4.549592 4.411315 4.411355 22 O 4.191366 3.799168 2.670370 2.935430 3.492829 23 O 3.799161 4.191427 3.645085 3.492660 2.935289 6 7 8 9 10 6 C 0.000000 7 H 2.217644 0.000000 8 H 3.416355 2.549295 0.000000 9 H 3.743528 4.305770 2.491645 0.000000 10 H 3.298657 4.446128 3.726689 2.560224 0.000000 11 H 2.184222 3.726546 4.445964 4.208422 2.306382 12 H 1.095240 2.491619 4.305775 4.837201 4.208485 13 H 2.138147 4.309443 4.945355 4.169780 2.906622 14 H 3.269072 4.945301 4.309443 2.494033 1.767625 15 C 3.579179 5.468199 5.468219 4.091836 4.361925 16 C 1.850017 3.275699 3.818782 3.606953 4.121211 17 C 2.725007 3.818656 3.275796 2.387676 3.674248 18 H 3.715213 5.784114 5.784062 4.223163 3.906290 19 H 2.357412 3.195878 4.129173 4.410237 5.085746 20 H 3.558074 4.128844 3.195811 2.545571 4.436318 21 H 4.549486 6.357510 6.357559 4.953864 5.423154 22 O 3.645009 5.142312 4.529903 2.917445 3.933449 23 O 2.670213 4.529908 5.142412 4.444280 4.563993 11 12 13 14 15 11 H 0.000000 12 H 2.560185 0.000000 13 H 1.767630 2.494040 0.000000 14 H 2.906714 4.169704 2.308469 0.000000 15 C 4.362041 4.091885 2.766562 2.766351 0.000000 16 C 3.674074 2.387460 2.731859 3.309199 2.353658 17 C 4.121242 3.606840 3.309367 2.731897 2.353623 18 H 3.906528 4.223375 2.279849 2.279517 1.098433 19 H 4.436196 2.545383 3.618662 4.391341 3.179200 20 H 5.085657 4.410009 4.391470 3.618705 3.179262 21 H 5.423251 4.953855 3.764826 3.764660 1.098817 22 O 4.564187 4.444278 3.360553 2.434788 1.446191 23 O 3.933326 2.917389 2.434707 3.360229 1.446184 16 17 18 19 20 16 C 0.000000 17 C 1.511044 0.000000 18 H 3.002866 3.002824 0.000000 19 H 1.088596 2.288322 3.946007 0.000000 20 H 2.288360 1.088579 3.946009 2.681247 0.000000 21 H 3.111254 3.111222 1.859258 3.702023 3.702137 22 O 2.359297 1.433504 2.082242 3.226421 2.044412 23 O 1.433541 2.359274 2.082242 2.044406 3.226508 21 22 23 21 H 0.000000 22 O 2.068192 0.000000 23 O 2.068191 2.323719 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9317189 1.1246831 1.0437792 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.8963044522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_exo_bernyTS_IRC_forward_trial1_pm6.chk" B after Tr= 0.000135 0.000000 0.000126 Rot= 1.000000 0.000000 0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.612360506930E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.71D-04 Max=3.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.97D-05 Max=6.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-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=8.25D-09 Max=7.98D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001119394 0.003666581 -0.004597844 2 6 0.001122923 -0.003668655 -0.004598358 3 6 -0.053559044 -0.014039812 -0.027678570 4 6 0.000008862 -0.000125530 -0.000264669 5 6 0.000008455 0.000126301 -0.000265420 6 6 -0.053548327 0.014036986 -0.027665987 7 1 0.002311494 -0.001021249 0.003511403 8 1 0.002312064 0.001020138 0.003511651 9 1 -0.000915502 -0.000661806 -0.000568115 10 1 0.001303286 0.000574674 -0.001930540 11 1 0.001302939 -0.000574321 -0.001930755 12 1 -0.000914353 0.000661596 -0.000566997 13 1 0.000558372 0.000178914 0.001755646 14 1 0.000558204 -0.000179168 0.001756004 15 6 0.005588656 -0.000000578 -0.002846780 16 6 0.044214097 -0.016176886 0.035021434 17 6 0.044226566 0.016184758 0.035036809 18 1 0.000094721 -0.000000126 -0.000159196 19 1 -0.001752133 0.003012866 -0.000742927 20 1 -0.001752559 -0.003012131 -0.000743153 21 1 0.000482341 -0.000000162 -0.000390031 22 8 0.003613286 -0.001931891 -0.002821669 23 8 0.003616256 0.001929501 -0.002821937 ------------------------------------------------------------------- Cartesian Forces: Max 0.053559044 RMS 0.014643484 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= -0.0010562242 Current lowest Hessian eigenvalue = 0.0006211549 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 = 0.001579281 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 = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.06146 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.056869 -0.673303 -0.703270 2 6 0 2.056915 0.673401 -0.703150 3 6 0 0.961887 1.320143 0.053723 4 6 0 0.725852 0.770804 1.458282 5 6 0 0.725884 -0.770993 1.458177 6 6 0 0.961770 -1.320120 0.053490 7 1 0 2.715357 -1.278490 -1.313162 8 1 0 2.715436 1.278647 -1.312952 9 1 0 0.945817 2.416078 0.017567 10 1 0 1.469795 1.155263 2.177346 11 1 0 1.469944 -1.155522 2.177080 12 1 0 0.945782 -2.416066 0.017237 13 1 0 -0.257566 -1.153789 1.803778 14 1 0 -0.257660 1.153512 1.803810 15 6 0 -2.330087 0.000050 0.372139 16 6 0 -0.484871 -0.760384 -0.883956 17 6 0 -0.484893 0.760358 -0.884002 18 1 0 -2.196793 0.000117 1.462579 19 1 0 -0.457107 -1.329506 -1.814154 20 1 0 -0.456933 1.329490 -1.814168 21 1 0 -3.371752 0.000031 0.021956 22 8 0 -1.674339 1.161424 -0.184792 23 8 0 -1.674335 -1.161377 -0.184660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346704 0.000000 3 C 2.397051 1.479939 0.000000 4 C 2.920507 2.540276 1.526522 0.000000 5 C 2.540259 2.920488 2.530027 1.541797 0.000000 6 C 1.479966 2.397076 2.640264 2.530032 1.526541 7 H 1.082509 2.148381 3.419931 3.979778 3.449039 8 H 2.148379 1.082512 2.223614 3.449070 3.979761 9 H 3.361297 2.188811 1.096649 2.197946 3.504447 10 H 3.462118 2.978953 2.189733 1.103773 2.186567 11 H 2.978831 3.461968 3.300862 2.186568 1.103771 12 H 2.188805 3.361307 3.736422 3.504443 2.197937 13 H 3.445688 3.870418 3.266511 2.188730 1.110472 14 H 3.870368 3.445666 2.139594 1.110473 2.188731 15 C 4.566760 4.566775 3.561057 3.333547 3.333609 16 C 2.549642 2.923885 2.702026 3.049011 2.636594 17 C 2.923799 2.549717 1.812694 2.636722 3.049068 18 H 4.820585 4.820553 3.701973 3.022554 3.022693 19 H 2.825728 3.400922 3.538806 4.064423 3.524139 20 H 3.400659 2.825641 2.345667 3.524208 4.064398 21 H 5.518085 5.518118 4.530356 4.409930 4.409969 22 O 4.190102 3.798567 2.651748 2.934824 3.492084 23 O 3.798559 4.190163 3.628282 3.491916 2.934682 6 7 8 9 10 6 C 0.000000 7 H 2.223632 0.000000 8 H 3.419957 2.557137 0.000000 9 H 3.736405 4.307197 2.489092 0.000000 10 H 3.300967 4.433760 3.707968 2.555162 0.000000 11 H 2.189742 3.707825 4.433594 4.206487 2.310786 12 H 1.096662 2.489063 4.307202 4.832144 4.206549 13 H 2.139615 4.309192 4.946665 4.169248 2.907757 14 H 3.266418 4.946613 4.309195 2.496616 1.767380 15 C 3.560999 5.470961 5.470982 4.085886 4.362614 16 C 1.812424 3.270185 3.818855 3.598544 4.106336 17 C 2.701872 3.818728 3.270279 2.366678 3.653574 18 H 3.702037 5.785222 5.785171 4.219114 3.910131 19 H 2.345505 3.212183 4.137475 4.399182 5.081251 20 H 3.538546 4.137148 3.212122 2.550223 4.435631 21 H 4.530255 6.361608 6.361658 4.947596 5.424099 22 O 3.628210 5.147410 4.533939 2.912099 3.932596 23 O 2.651596 4.533941 5.147509 4.438949 4.564148 11 12 13 14 15 11 H 0.000000 12 H 2.555120 0.000000 13 H 1.767385 2.496622 0.000000 14 H 2.907849 4.169173 2.307301 0.000000 15 C 4.362728 4.085939 2.770610 2.770400 0.000000 16 C 3.653407 2.366475 2.725867 3.307372 2.358147 17 C 4.106362 3.598435 3.307536 2.725901 2.358113 18 H 3.910368 4.219329 2.282218 2.281885 1.098557 19 H 4.435510 2.550040 3.627689 4.392588 3.171065 20 H 5.081162 4.398960 4.392716 3.627733 3.171128 21 H 5.424194 4.947591 3.768865 3.768699 1.098951 22 O 4.564340 4.438951 3.364798 2.441635 1.445326 23 O 3.932472 2.912048 2.441552 3.364475 1.445320 16 17 18 19 20 16 C 0.000000 17 C 1.520742 0.000000 18 H 3.002543 3.002500 0.000000 19 H 1.090844 2.287682 3.940988 0.000000 20 H 2.287717 1.090827 3.940992 2.658997 0.000000 21 H 3.119774 3.119745 1.859011 3.692442 3.692558 22 O 2.365800 1.436847 2.082168 3.215775 2.040879 23 O 1.436883 2.365780 2.082168 2.040873 3.215864 21 22 23 21 H 0.000000 22 O 2.067073 0.000000 23 O 2.067072 2.322801 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9375052 1.1290456 1.0468477 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.2144413206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_exo_bernyTS_IRC_forward_trial1_pm6.chk" B after Tr= 0.000178 0.000000 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) = -0.704238044812E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.85D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.95D-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=7.07D-09 Max=7.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008530 0.002729041 -0.003775101 2 6 -0.000005407 -0.002731455 -0.003775492 3 6 -0.051621621 -0.013780629 -0.027320734 4 6 -0.000295996 -0.000173010 -0.000970877 5 6 -0.000296188 0.000173784 -0.000971267 6 6 -0.051605443 0.013775689 -0.027304898 7 1 0.002203655 -0.001010298 0.003617089 8 1 0.002204221 0.001009188 0.003617444 9 1 -0.001118889 -0.000690832 -0.000650445 10 1 0.001420240 0.000579695 -0.002152098 11 1 0.001419786 -0.000579257 -0.002152131 12 1 -0.001117715 0.000690525 -0.000649299 13 1 0.000635686 0.000130769 0.001830067 14 1 0.000635541 -0.000131058 0.001830571 15 6 0.005939802 -0.000000474 -0.002909902 16 6 0.042347642 -0.014261641 0.034327582 17 6 0.042364281 0.014271759 0.034345510 18 1 0.000116433 -0.000000154 -0.000166872 19 1 -0.001236400 0.002921327 -0.000369855 20 1 -0.001236798 -0.002920578 -0.000369820 21 1 0.000517056 -0.000000135 -0.000410444 22 8 0.004367915 -0.001909177 -0.002809233 23 8 0.004370727 0.001906921 -0.002809795 ------------------------------------------------------------------- Cartesian Forces: Max 0.051621621 RMS 0.014135903 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 = 0.001387279 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 = 2.31915 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.056685 -0.672504 -0.704383 2 6 0 2.056732 0.672601 -0.704263 3 6 0 0.945149 1.315652 0.044790 4 6 0 0.725712 0.770740 1.457842 5 6 0 0.725744 -0.770928 1.457737 6 6 0 0.945039 -1.315632 0.044563 7 1 0 2.723909 -1.282511 -1.298797 8 1 0 2.723990 1.282665 -1.298586 9 1 0 0.941041 2.413380 0.014855 10 1 0 1.475641 1.157541 2.168498 11 1 0 1.475788 -1.157798 2.168232 12 1 0 0.941012 -2.413369 0.014530 13 1 0 -0.254934 -1.153388 1.811115 14 1 0 -0.255028 1.153110 1.811150 15 6 0 -2.328065 0.000050 0.371168 16 6 0 -0.471206 -0.764795 -0.872732 17 6 0 -0.471222 0.764773 -0.872771 18 1 0 -2.196286 0.000116 1.461909 19 1 0 -0.461052 -1.318334 -1.815226 20 1 0 -0.460880 1.318322 -1.815239 21 1 0 -3.369643 0.000031 0.020298 22 8 0 -1.673161 1.160956 -0.185485 23 8 0 -1.673156 -1.160909 -0.185353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345106 0.000000 3 C 2.397820 1.486678 0.000000 4 C 2.920558 2.540855 1.530294 0.000000 5 C 2.540837 2.920540 2.529501 1.541668 0.000000 6 C 1.486704 2.397847 2.631284 2.529508 1.530312 7 H 1.081954 2.149665 3.423400 3.975889 3.442799 8 H 2.149665 1.081956 2.229354 3.442830 3.975871 9 H 3.359262 2.189111 1.098143 2.197008 3.502582 10 H 3.455448 2.970789 2.194666 1.103196 2.187812 11 H 2.970668 3.455299 3.302808 2.187813 1.103194 12 H 2.189103 3.359272 3.729147 3.502579 2.196998 13 H 3.450009 3.873650 3.264393 2.188318 1.110352 14 H 3.873602 3.449989 2.141698 1.110353 2.188319 15 C 4.564556 4.564573 3.542776 3.331723 3.331785 16 C 2.535171 2.912896 2.678837 3.036784 2.619888 17 C 2.912805 2.535240 1.775245 2.620009 3.036836 18 H 4.820062 4.820031 3.688831 3.021911 3.022050 19 H 2.826671 3.396660 3.517804 4.060248 3.524262 20 H 3.396399 2.826587 2.331659 3.524331 4.060224 21 H 5.515660 5.515695 4.510975 4.408227 4.408266 22 O 4.188387 3.797331 2.632965 2.933835 3.491003 23 O 3.797321 4.188448 3.611349 3.490835 2.933692 6 7 8 9 10 6 C 0.000000 7 H 2.229370 0.000000 8 H 3.423428 2.565176 0.000000 9 H 3.729132 4.308585 2.486473 0.000000 10 H 3.302911 4.419747 3.687099 2.549726 0.000000 11 H 2.194670 3.686957 4.419581 4.204319 2.315340 12 H 1.098156 2.486441 4.308590 4.826749 4.204380 13 H 2.141720 4.308333 4.947583 4.168781 2.909125 14 H 3.264303 4.947533 4.308339 2.499107 1.767182 15 C 3.542725 5.473224 5.473247 4.078992 4.363297 16 C 1.774993 3.264709 3.818733 3.589296 4.090803 17 C 2.678690 3.818603 3.264798 2.345266 3.632336 18 H 3.688900 5.785753 5.785704 4.214336 3.914326 19 H 2.331504 3.226756 4.144466 4.386428 5.074524 20 H 3.517553 4.144143 3.226700 2.552211 4.432395 21 H 4.510880 6.365242 6.365294 4.940272 5.425069 22 O 3.611285 5.152108 4.537482 2.905642 3.931438 23 O 2.632821 4.537480 5.152206 4.432793 4.564072 11 12 13 14 15 11 H 0.000000 12 H 2.549682 0.000000 13 H 1.767187 2.499111 0.000000 14 H 2.909215 4.168709 2.306498 0.000000 15 C 4.363411 4.079050 2.775201 2.774992 0.000000 16 C 3.632176 2.345078 2.720444 3.305800 2.362245 17 C 4.090822 3.589191 3.305959 2.720474 2.362213 18 H 3.914560 4.214553 2.285030 2.284698 1.098673 19 H 4.432275 2.552036 3.635937 4.393300 3.162941 20 H 5.074436 4.386214 4.393428 3.635982 3.163004 21 H 5.425163 4.940271 3.773436 3.773271 1.099088 22 O 4.564262 4.432799 3.369565 2.449023 1.444460 23 O 3.931313 2.905595 2.448938 3.369243 1.444454 16 17 18 19 20 16 C 0.000000 17 C 1.529567 0.000000 18 H 3.001922 3.001878 0.000000 19 H 1.093071 2.286408 3.935602 0.000000 20 H 2.286438 1.093055 3.935606 2.636656 0.000000 21 H 3.127842 3.127818 1.858766 3.683360 3.683476 22 O 2.371818 1.440132 2.082094 3.205019 2.037274 23 O 1.440167 2.371801 2.082094 2.037269 3.205110 21 22 23 21 H 0.000000 22 O 2.065949 0.000000 23 O 2.065949 2.321865 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9437150 1.1336687 1.0500575 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.5635909742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_exo_bernyTS_IRC_forward_trial1_pm6.chk" B after Tr= 0.000222 0.000000 0.000179 Rot= 1.000000 0.000000 0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.792091072975E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-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=6.11D-09 Max=6.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001057972 0.002002067 -0.002941891 2 6 -0.001055598 -0.002004825 -0.002942237 3 6 -0.048585210 -0.013049136 -0.026130480 4 6 -0.000533381 -0.000203349 -0.001644100 5 6 -0.000533255 0.000204097 -0.001643940 6 6 -0.048563568 0.013041955 -0.026111570 7 1 0.002054191 -0.000977455 0.003664527 8 1 0.002054702 0.000976381 0.003664985 9 1 -0.001281207 -0.000684123 -0.000713134 10 1 0.001507090 0.000560534 -0.002324206 11 1 0.001506521 -0.000560001 -0.002323992 12 1 -0.001279998 0.000683696 -0.000711967 13 1 0.000706334 0.000074973 0.001859781 14 1 0.000706229 -0.000075284 0.001860436 15 6 0.006201558 -0.000000350 -0.002915681 16 6 0.039419266 -0.012217319 0.032778259 17 6 0.039439730 0.012229563 0.032798538 18 1 0.000139346 -0.000000185 -0.000171907 19 1 -0.000761758 0.002771677 -0.000071526 20 1 -0.000762020 -0.002770832 -0.000071174 21 1 0.000545420 -0.000000096 -0.000424917 22 8 0.005065537 -0.001836527 -0.002741450 23 8 0.005068043 0.001834539 -0.002742352 ------------------------------------------------------------------- Cartesian Forces: Max 0.048585210 RMS 0.013307618 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 = 0.001307821 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 = 2.57684 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.056129 -0.671879 -0.705276 2 6 0 2.056176 0.671975 -0.705157 3 6 0 0.928471 1.311180 0.035776 4 6 0 0.725492 0.770663 1.457141 5 6 0 0.725524 -0.770851 1.457036 6 6 0 0.928369 -1.311163 0.035556 7 1 0 2.732382 -1.286650 -1.283324 8 1 0 2.732465 1.286798 -1.283110 9 1 0 0.935331 2.410585 0.011729 10 1 0 1.482224 1.159855 2.158404 11 1 0 1.482368 -1.160110 2.158140 12 1 0 0.935306 -2.410577 0.011409 13 1 0 -0.251834 -1.153208 1.819021 14 1 0 -0.251928 1.152929 1.819059 15 6 0 -2.325819 0.000050 0.370135 16 6 0 -0.457776 -0.768779 -0.861401 17 6 0 -0.457784 0.768762 -0.861433 18 1 0 -2.195641 0.000115 1.461175 19 1 0 -0.463397 -1.307073 -1.815255 20 1 0 -0.463226 1.307065 -1.815266 21 1 0 -3.367276 0.000031 0.018471 22 8 0 -1.671722 1.160481 -0.186203 23 8 0 -1.671717 -1.160434 -0.186071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343854 0.000000 3 C 2.398602 1.493079 0.000000 4 C 2.920200 2.540864 1.534157 0.000000 5 C 2.540846 2.920181 2.529036 1.541514 0.000000 6 C 1.493103 2.398633 2.622343 2.529043 1.534173 7 H 1.081388 2.151218 3.426782 3.971182 3.435563 8 H 2.151218 1.081390 2.234826 3.435595 3.971163 9 H 3.357360 2.189289 1.099689 2.196040 3.500638 10 H 3.447504 2.960985 2.198884 1.102671 2.189096 11 H 2.960865 3.447355 3.304316 2.189097 1.102670 12 H 2.189281 3.357371 3.721843 3.500636 2.196030 13 H 3.454048 3.876813 3.262866 2.188014 1.110162 14 H 3.876767 3.454031 2.144408 1.110164 2.188014 15 C 4.561739 4.561756 3.524381 3.329553 3.329615 16 C 2.520612 2.901748 2.655718 3.024177 2.602951 17 C 2.901653 2.520672 1.738075 2.603062 3.024223 18 H 4.818987 4.818956 3.675694 3.021056 3.021194 19 H 2.825515 3.390752 3.495549 4.054506 3.522635 20 H 3.390493 2.825432 2.315857 3.522701 4.054482 21 H 5.512585 5.512621 4.491421 4.406177 4.406216 22 O 4.186150 3.795416 2.613999 2.932435 3.489565 23 O 3.795404 4.186211 3.594311 3.489397 2.932292 6 7 8 9 10 6 C 0.000000 7 H 2.234839 0.000000 8 H 3.426812 2.573448 0.000000 9 H 3.721830 4.310000 2.483787 0.000000 10 H 3.304417 4.403836 3.663774 2.543940 0.000000 11 H 2.198885 3.663635 4.403670 4.201927 2.319965 12 H 1.099701 2.483753 4.310005 4.821162 4.201987 13 H 2.144430 4.306727 4.948019 4.168487 2.910739 14 H 3.262780 4.947972 4.306736 2.501544 1.767056 15 C 3.524339 5.474935 5.474959 4.071146 4.363971 16 C 1.737847 3.259343 3.818491 3.579310 4.074611 17 C 2.655578 3.818359 3.259427 2.323524 3.610540 18 H 3.675769 5.785624 5.785575 4.208829 3.918904 19 H 2.315714 3.239810 4.150287 4.372104 5.065683 20 H 3.495310 4.149967 3.239759 2.551789 4.426793 21 H 4.491335 6.368363 6.368416 4.931860 5.426063 22 O 3.594256 5.156380 4.540487 2.898044 3.929956 23 O 2.613864 4.540482 5.156477 4.425833 4.563732 11 12 13 14 15 11 H 0.000000 12 H 2.543894 0.000000 13 H 1.767061 2.501548 0.000000 14 H 2.910826 4.168417 2.306137 0.000000 15 C 4.364083 4.071209 2.780412 2.780204 0.000000 16 C 3.610392 2.323355 2.715670 3.304573 2.365875 17 C 4.074623 3.579210 3.304726 2.715695 2.365847 18 H 3.919136 4.209048 2.288360 2.288029 1.098779 19 H 4.426677 2.551625 3.643679 4.393697 3.154856 20 H 5.065594 4.371898 4.393822 3.643724 3.154920 21 H 5.426155 4.931865 3.778613 3.778450 1.099227 22 O 4.563920 4.425845 3.374931 2.457020 1.443591 23 O 3.929831 2.898003 2.456932 3.374610 1.443585 16 17 18 19 20 16 C 0.000000 17 C 1.537540 0.000000 18 H 3.000955 3.000912 0.000000 19 H 1.095276 2.284491 3.929937 0.000000 20 H 2.284516 1.095262 3.929942 2.614138 0.000000 21 H 3.135352 3.135335 1.858527 3.674723 3.674839 22 O 2.377310 1.443269 2.082017 3.194164 2.033666 23 O 1.443301 2.377297 2.082016 2.033662 3.194257 21 22 23 21 H 0.000000 22 O 2.064810 0.000000 23 O 2.064810 2.320915 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9503303 1.1385714 1.0534178 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9441034940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_exo_bernyTS_IRC_forward_trial1_pm6.chk" B after Tr= 0.000267 0.000000 0.000201 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.873935096325E-01 A.U. after 11 cycles NFock= 10 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=5.28D-09 Max=4.97D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002001645 0.001436972 -0.002100524 2 6 -0.002000358 -0.001440085 -0.002100904 3 6 -0.044410327 -0.011821316 -0.024090722 4 6 -0.000682123 -0.000214283 -0.002244775 5 6 -0.000681575 0.000214965 -0.002243906 6 6 -0.044383773 0.011811974 -0.024069311 7 1 0.001867851 -0.000921944 0.003647009 8 1 0.001868249 0.000920942 0.003647558 9 1 -0.001392776 -0.000638783 -0.000750888 10 1 0.001559249 0.000516398 -0.002435540 11 1 0.001558560 -0.000515762 -0.002435016 12 1 -0.001391525 0.000638230 -0.000749712 13 1 0.000767800 0.000015134 0.001843129 14 1 0.000767750 -0.000015453 0.001843931 15 6 0.006360221 -0.000000196 -0.002862992 16 6 0.035411770 -0.010053572 0.030316650 17 6 0.035435242 0.010067607 0.030338741 18 1 0.000163035 -0.000000217 -0.000174039 19 1 -0.000353641 0.002573182 0.000141648 20 1 -0.000353703 -0.002572170 0.000142326 21 1 0.000565808 -0.000000046 -0.000432443 22 8 0.005661920 -0.001708956 -0.002614461 23 8 0.005663991 0.001707378 -0.002615759 ------------------------------------------------------------------- Cartesian Forces: Max 0.044410327 RMS 0.012144999 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 = 0.000005560 at pt 19 Maximum DWI gradient std dev = 0.001351495 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 = 2.83453 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.055160 -0.671385 -0.705929 2 6 0 2.055208 0.671480 -0.705810 3 6 0 0.911853 1.306806 0.026751 4 6 0 0.725210 0.770577 1.456143 5 6 0 0.725243 -0.770765 1.456039 6 6 0 0.911762 -1.306793 0.026540 7 1 0 2.740842 -1.290936 -1.266428 8 1 0 2.740926 1.291080 -1.266212 9 1 0 0.928606 2.407785 0.008153 10 1 0 1.489696 1.162158 2.146865 11 1 0 1.489837 -1.162409 2.146604 12 1 0 0.928587 -2.407780 0.007838 13 1 0 -0.248143 -1.153298 1.827605 14 1 0 -0.248238 1.153017 1.827647 15 6 0 -2.323289 0.000050 0.369022 16 6 0 -0.444679 -0.772321 -0.849999 17 6 0 -0.444677 0.772310 -0.850021 18 1 0 -2.194812 0.000114 1.460360 19 1 0 -0.464264 -1.295613 -1.814469 20 1 0 -0.464092 1.295610 -1.814477 21 1 0 -3.364578 0.000031 0.016429 22 8 0 -1.669970 1.160001 -0.186951 23 8 0 -1.669964 -1.159955 -0.186820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342865 0.000000 3 C 2.399419 1.499182 0.000000 4 C 2.919345 2.540227 1.538031 0.000000 5 C 2.540209 2.919326 2.528634 1.541343 0.000000 6 C 1.499204 2.399451 2.613599 2.528643 1.538045 7 H 1.080815 2.153012 3.430128 3.965476 3.427104 8 H 2.153012 1.080817 2.239980 3.427135 3.965455 9 H 3.355641 2.189459 1.101263 2.195107 3.498701 10 H 3.438032 2.949292 2.202206 1.102212 2.190393 11 H 2.949176 3.437885 3.305279 2.190394 1.102211 12 H 2.189451 3.355653 3.714672 3.498700 2.195097 13 H 3.457780 3.879875 3.262020 2.187852 1.109898 14 H 3.879831 3.457765 2.147717 1.109899 2.187852 15 C 4.558197 4.558214 3.505838 3.326994 3.327056 16 C 2.506021 2.890465 2.632801 3.011224 2.585832 17 C 2.890364 2.506070 1.701349 2.585930 3.011263 18 H 4.817258 4.817228 3.662518 3.019960 3.020098 19 H 2.822413 3.383241 3.472229 4.047332 3.519462 20 H 3.382984 2.822331 2.298580 3.519525 4.047307 21 H 5.508735 5.508771 4.471648 4.403736 4.403776 22 O 4.183289 3.792732 2.594808 2.930580 3.487738 23 O 3.792719 4.183349 3.577191 3.487569 2.930438 6 7 8 9 10 6 C 0.000000 7 H 2.239989 0.000000 8 H 3.430159 2.582016 0.000000 9 H 3.714661 4.311530 2.481036 0.000000 10 H 3.305375 4.385613 3.637484 2.537814 0.000000 11 H 2.202201 3.637351 4.385447 4.199314 2.324566 12 H 1.101275 2.481000 4.311536 4.815565 4.199373 13 H 2.147738 4.304186 4.947850 4.168507 2.912618 14 H 3.261939 4.947808 4.304198 2.503989 1.767031 15 C 3.505807 5.476016 5.476040 4.062294 4.364639 16 C 1.701150 3.254215 3.818238 3.568671 4.057735 17 C 2.632670 3.818102 3.254290 2.301553 3.588190 18 H 3.662601 5.784709 5.784660 4.202561 3.923931 19 H 2.298453 3.251626 4.155094 4.356282 5.054777 20 H 3.472004 4.154777 3.251577 2.549219 4.418974 21 H 4.471574 6.370908 6.370962 4.922274 5.427088 22 O 3.577148 5.160196 4.542905 2.889225 3.928128 23 O 2.594685 4.542897 5.160292 4.418070 4.563085 11 12 13 14 15 11 H 0.000000 12 H 2.537769 0.000000 13 H 1.767036 2.503991 0.000000 14 H 2.912702 4.168440 2.306315 0.000000 15 C 4.364749 4.062363 2.786378 2.786172 0.000000 16 C 3.588056 2.301406 2.711703 3.303832 2.368912 17 C 4.057739 3.568577 3.303978 2.711721 2.368888 18 H 3.924159 4.202784 2.292323 2.291994 1.098874 19 H 4.418864 2.549069 3.651256 4.394026 3.146800 20 H 5.054687 4.356085 4.394149 3.651300 3.146864 21 H 5.427178 4.922285 3.784533 3.784372 1.099366 22 O 4.563271 4.418088 3.381032 2.465761 1.442712 23 O 3.928003 2.889191 2.465669 3.380713 1.442707 16 17 18 19 20 16 C 0.000000 17 C 1.544631 0.000000 18 H 2.999563 2.999519 0.000000 19 H 1.097461 2.281852 3.924055 0.000000 20 H 2.281871 1.097449 3.924061 2.591223 0.000000 21 H 3.142139 3.142129 1.858303 3.666430 3.666546 22 O 2.382192 1.446136 2.081929 3.183172 2.030116 23 O 1.446164 2.382186 2.081928 2.030113 3.183268 21 22 23 21 H 0.000000 22 O 2.063636 0.000000 23 O 2.063637 2.319956 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9573405 1.1437907 1.0569465 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.3573252249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_exo_bernyTS_IRC_forward_trial1_pm6.chk" B after Tr= 0.000318 0.000000 0.000220 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947669293427E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.94D-05 Max=4.35D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.39D-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=3.56D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002808772 0.000991058 -0.001244041 2 6 -0.002808884 -0.000994529 -0.001244555 3 6 -0.039028870 -0.010070803 -0.021179601 4 6 -0.000717480 -0.000201944 -0.002731943 5 6 -0.000716433 0.000202509 -0.002730249 6 6 -0.038998763 0.010059693 -0.021156817 7 1 0.001646647 -0.000840146 0.003551866 8 1 0.001646866 0.000839257 0.003552489 9 1 -0.001443845 -0.000552583 -0.000757978 10 1 0.001570267 0.000445465 -0.002470941 11 1 0.001569467 -0.000444733 -0.002470059 12 1 -0.001442560 0.000551921 -0.000756815 13 1 0.000816986 -0.000045112 0.001776507 14 1 0.000817008 0.000044802 0.001777437 15 6 0.006389859 -0.000000004 -0.002744949 16 6 0.030289294 -0.007770110 0.026860458 17 6 0.030314264 0.007785293 0.026883318 18 1 0.000187077 -0.000000246 -0.000172619 19 1 -0.000030769 0.002328825 0.000264411 20 1 -0.000030617 -0.002327603 0.000265374 21 1 0.000575398 0.000000012 -0.000430943 22 8 0.006101150 -0.001516762 -0.002419296 23 8 0.006102711 0.001515741 -0.002421052 ------------------------------------------------------------------- Cartesian Forces: Max 0.039028870 RMS 0.010628989 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 = 0.001564004 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 = 3.09222 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.053697 -0.670996 -0.706282 2 6 0 2.053744 0.671089 -0.706163 3 6 0 0.895301 1.302650 0.017800 4 6 0 0.724899 0.770489 1.454792 5 6 0 0.724932 -0.770677 1.454689 6 6 0 0.895225 -1.302642 0.017600 7 1 0 2.749403 -1.295411 -1.247598 8 1 0 2.749488 1.295551 -1.247378 9 1 0 0.920701 2.405108 0.004057 10 1 0 1.498337 1.164372 2.133541 11 1 0 1.498472 -1.164619 2.133286 12 1 0 0.920689 -2.405107 0.003748 13 1 0 -0.243646 -1.153732 1.837074 14 1 0 -0.243740 1.153450 1.837121 15 6 0 -2.320371 0.000050 0.367802 16 6 0 -0.432072 -0.775365 -0.838585 17 6 0 -0.432058 0.775361 -0.838597 18 1 0 -2.193715 0.000113 1.459432 19 1 0 -0.463765 -1.283762 -1.813118 20 1 0 -0.463592 1.283766 -1.813120 21 1 0 -3.361430 0.000031 0.014096 22 8 0 -1.667818 1.159524 -0.187739 23 8 0 -1.667812 -1.159478 -0.187608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342085 0.000000 3 C 2.400304 1.504986 0.000000 4 C 2.917846 2.538787 1.541810 0.000000 5 C 2.538769 2.917826 2.528312 1.541166 0.000000 6 C 1.505005 2.400336 2.605293 2.528321 1.541820 7 H 1.080242 2.155044 3.433489 3.958468 3.417042 8 H 2.155045 1.080243 2.244713 3.417071 3.958445 9 H 3.354203 2.189754 1.102836 2.194299 3.496894 10 H 3.426602 2.935256 2.204344 1.101839 2.191669 11 H 2.935147 3.426459 3.305528 2.191669 1.101839 12 H 2.189746 3.354216 3.707871 3.496895 2.194290 13 H 3.461138 3.882786 3.262019 2.187886 1.109546 14 H 3.882746 3.461127 2.151651 1.109548 2.187886 15 C 4.553727 4.553744 3.487093 3.323973 3.324036 16 C 2.491474 2.879070 2.610261 2.997970 2.568615 17 C 2.878964 2.491511 1.665333 2.568698 2.998002 18 H 4.814687 4.814657 3.649236 3.018578 3.018715 19 H 2.817478 3.374114 3.448021 4.038825 3.514942 20 H 3.373859 2.817394 2.280179 3.514998 4.038799 21 H 5.503892 5.503926 4.451583 4.400830 4.400870 22 O 4.179637 3.789111 2.575327 2.928200 3.485470 23 O 3.789098 4.179696 3.560031 3.485300 2.928059 6 7 8 9 10 6 C 0.000000 7 H 2.244717 0.000000 8 H 3.433521 2.590962 0.000000 9 H 3.707862 4.313309 2.478239 0.000000 10 H 3.305618 4.364379 3.607381 2.531362 0.000000 11 H 2.204333 3.607258 4.364214 4.196474 2.328992 12 H 1.102846 2.478202 4.313315 4.810215 4.196531 13 H 2.151671 4.300420 4.946886 4.169052 2.914791 14 H 3.261945 4.946849 4.300435 2.506531 1.767149 15 C 3.487077 5.476344 5.476368 4.052304 4.365319 16 C 1.665170 3.249542 3.818132 3.557450 4.040123 17 C 2.610144 3.817993 3.249606 2.279495 3.565299 18 H 3.649329 5.782803 5.782753 4.195439 3.929525 19 H 2.280074 3.262575 4.159076 4.338966 5.041758 20 H 3.447814 4.158762 3.262528 2.544761 4.409031 21 H 4.451526 6.372780 6.372834 4.911328 5.428174 22 O 3.560003 5.163512 4.544660 2.879009 3.925927 23 O 2.575221 4.544650 5.163605 4.409468 4.562073 11 12 13 14 15 11 H 0.000000 12 H 2.531318 0.000000 13 H 1.767155 2.506531 0.000000 14 H 2.914869 4.168990 2.307182 0.000000 15 C 4.365427 4.052381 2.793342 2.793139 0.000000 16 C 3.565184 2.279374 2.708840 3.303816 2.371142 17 C 4.040119 3.557365 3.303954 2.708852 2.371124 18 H 3.929749 4.195666 2.297116 2.296788 1.098953 19 H 4.408932 2.544628 3.659134 4.394617 3.138721 20 H 5.041667 4.338781 4.394734 3.659177 3.138786 21 H 5.428262 4.911348 3.791437 3.791278 1.099505 22 O 4.562258 4.409494 3.388110 2.475499 1.441816 23 O 3.925803 2.878983 2.475403 3.387794 1.441811 16 17 18 19 20 16 C 0.000000 17 C 1.550726 0.000000 18 H 2.997605 2.997562 0.000000 19 H 1.099630 2.278307 3.917990 0.000000 20 H 2.278318 1.099621 3.917995 2.567527 0.000000 21 H 3.147927 3.147926 1.858106 3.658319 3.658437 22 O 2.386308 1.448551 2.081820 3.171947 2.026687 23 O 1.448574 2.386310 2.081818 2.026687 3.172046 21 22 23 21 H 0.000000 22 O 2.062398 0.000000 23 O 2.062399 2.319003 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9647427 1.1493936 1.0606752 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.8060420926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_exo_bernyTS_IRC_forward_trial1_pm6.chk" B after Tr= 0.000378 0.000000 0.000240 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101107715876 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.61D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.21D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.02D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.30D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.40D-08 Max=2.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.50D-09 Max=3.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003434232 0.000629593 -0.000358686 2 6 -0.003435995 -0.000633420 -0.000359425 3 6 -0.032384307 -0.007784886 -0.017394422 4 6 -0.000605962 -0.000159945 -0.003056133 5 6 -0.000604390 0.000160333 -0.003053592 6 6 -0.032353109 0.007772863 -0.017372105 7 1 0.001389788 -0.000724561 0.003357638 8 1 0.001389765 0.000723828 0.003358292 9 1 -0.001422563 -0.000424703 -0.000727475 10 1 0.001529740 0.000344612 -0.002408169 11 1 0.001528852 -0.000343803 -0.002406909 12 1 -0.001421277 0.000423979 -0.000726368 13 1 0.000849458 -0.000101395 0.001652854 14 1 0.000849564 0.000101111 0.001653872 15 6 0.006244216 0.000000224 -0.002545681 16 6 0.024041766 -0.005384931 0.022319186 17 6 0.024065772 0.005400167 0.022341086 18 1 0.000210817 -0.000000269 -0.000166353 19 1 0.000191834 0.002034040 0.000295010 20 1 0.000192153 -0.002032601 0.000296160 21 1 0.000569355 0.000000076 -0.000416544 22 8 0.006303856 -0.001243591 -0.002139978 23 8 0.006304898 0.001243279 -0.002142255 ------------------------------------------------------------------- Cartesian Forces: Max 0.032384307 RMS 0.008747851 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 = 0.000006467 at pt 19 Maximum DWI gradient std dev = 0.002059166 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 = 3.34987 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.051575 -0.670699 -0.706192 2 6 0 2.051621 0.670789 -0.706073 3 6 0 0.878845 1.298931 0.009054 4 6 0 0.724631 0.770413 1.452979 5 6 0 0.724665 -0.770600 1.452877 6 6 0 0.878786 -1.298930 0.008866 7 1 0 2.758264 -1.300110 -1.225951 8 1 0 2.758348 1.300246 -1.225727 9 1 0 0.911289 2.402771 -0.000683 10 1 0 1.508664 1.166345 2.117847 11 1 0 1.508793 -1.166587 2.117601 12 1 0 0.911287 -2.402775 -0.000984 13 1 0 -0.237937 -1.154644 1.847817 14 1 0 -0.238030 1.154360 1.847872 15 6 0 -2.316888 0.000050 0.366427 16 6 0 -0.420250 -0.777782 -0.827302 17 6 0 -0.420223 0.777786 -0.827302 18 1 0 -2.192187 0.000111 1.458343 19 1 0 -0.462003 -1.271221 -1.811528 20 1 0 -0.461828 1.271236 -1.811521 21 1 0 -3.357625 0.000032 0.011349 22 8 0 -1.665121 1.159072 -0.188577 23 8 0 -1.665114 -1.159026 -0.188447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341488 0.000000 3 C 2.401315 1.510421 0.000000 4 C 2.915408 2.536205 1.545326 0.000000 5 C 2.536188 2.915388 2.528113 1.541013 0.000000 6 C 1.510435 2.401348 2.597861 2.528123 1.545333 7 H 1.079684 2.157328 3.436927 3.949607 3.404707 8 H 2.157329 1.079685 2.248826 3.404732 3.949582 9 H 3.353239 2.190363 1.104360 2.193757 3.495419 10 H 3.412430 2.918031 2.204826 1.101598 2.192851 11 H 2.917932 3.412294 3.304782 2.192852 1.101599 12 H 2.190357 3.353253 3.701861 3.495421 2.193749 13 H 3.463962 3.885439 3.263170 2.188213 1.109085 14 H 3.885405 3.463954 2.156284 1.109086 2.188213 15 C 4.547953 4.547968 3.468070 3.320375 3.320440 16 C 2.477105 2.867612 2.588412 2.984517 2.551490 17 C 2.867501 2.477127 1.630540 2.551554 2.984542 18 H 4.810895 4.810864 3.635741 3.016823 3.016961 19 H 2.810777 3.363293 3.423167 4.029066 3.509294 20 H 3.363042 2.810689 2.261120 3.509341 4.029039 21 H 5.497652 5.497685 4.431119 4.397339 4.397382 22 O 4.174903 3.784229 2.555461 2.925179 3.482683 23 O 3.784217 4.174958 3.542920 3.482512 2.925041 6 7 8 9 10 6 C 0.000000 7 H 2.248824 0.000000 8 H 3.436959 2.600356 0.000000 9 H 3.701856 4.315545 2.475464 0.000000 10 H 3.304864 4.338881 3.571992 2.524633 0.000000 11 H 2.204810 3.571883 4.338721 4.193382 2.332932 12 H 1.104367 2.475427 4.315553 4.805546 4.193438 13 H 2.156300 4.294931 4.944784 4.170477 2.917280 14 H 3.263105 4.944754 4.294948 2.509307 1.767476 15 C 3.468073 5.475696 5.475717 4.040911 4.366069 16 C 1.630419 3.245720 3.818433 3.545732 4.021721 17 C 2.588311 3.818292 3.245770 2.257610 3.541961 18 H 3.635845 5.779531 5.779480 4.187255 3.935905 19 H 2.261043 3.273202 4.162483 4.320105 5.026454 20 H 3.422982 4.162175 3.273152 2.538692 4.397019 21 H 4.431082 6.373804 6.373856 4.898666 5.429400 22 O 3.542911 5.166242 4.545623 2.867051 3.923334 23 O 2.555373 4.545612 5.166332 4.399944 4.560615 11 12 13 14 15 11 H 0.000000 12 H 2.524595 0.000000 13 H 1.767482 2.509305 0.000000 14 H 2.917352 4.170420 2.309004 0.000000 15 C 4.366175 4.040998 2.801762 2.801564 0.000000 16 C 3.541868 2.257519 2.707679 3.304986 2.372182 17 C 4.021709 3.545658 3.305114 2.707685 2.372171 18 H 3.936123 4.187487 2.303094 2.302771 1.099014 19 H 4.396935 2.538583 3.668051 4.395999 3.130529 20 H 5.026363 4.319935 4.396109 3.668092 3.130594 21 H 5.429486 4.898697 3.799782 3.799626 1.099642 22 O 4.560797 4.399979 3.396621 2.486711 1.440889 23 O 3.923213 2.867036 2.486609 3.396309 1.440885 16 17 18 19 20 16 C 0.000000 17 C 1.555568 0.000000 18 H 2.994838 2.994797 0.000000 19 H 1.101783 2.273516 3.911762 0.000000 20 H 2.273519 1.101776 3.911766 2.542457 0.000000 21 H 3.152222 3.152232 1.857965 3.650149 3.650268 22 O 2.389368 1.450213 2.081666 3.160346 2.023474 23 O 1.450231 2.389378 2.081663 2.023476 3.160449 21 22 23 21 H 0.000000 22 O 2.061047 0.000000 23 O 2.061049 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): 1.9725283 1.1554992 1.0646567 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.2947744382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_exo_bernyTS_IRC_forward_trial1_pm6.chk" B after Tr= 0.000458 0.000000 0.000264 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106194044617 A.U. after 11 cycles NFock= 10 Conv=0.59D-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=5.21D-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 -0.003799746 0.000325572 0.000572961 2 6 -0.003803252 -0.000329698 0.000571895 3 6 -0.024513395 -0.005005513 -0.012808782 4 6 -0.000299080 -0.000079043 -0.003146598 5 6 -0.000297073 0.000079198 -0.003143353 6 6 -0.024484906 0.004994033 -0.012789595 7 1 0.001092629 -0.000561999 0.003028251 8 1 0.001092306 0.000561454 0.003028868 9 1 -0.001312304 -0.000258428 -0.000650177 10 1 0.001419174 0.000209948 -0.002212861 11 1 0.001418262 -0.000209120 -0.002211272 12 1 -0.001311099 0.000257732 -0.000649193 13 1 0.000857822 -0.000146877 0.001458945 14 1 0.000858025 0.000146640 0.001459977 15 6 0.005840526 0.000000464 -0.002233990 16 6 0.016781255 -0.002984583 0.016634907 17 6 0.016800770 0.002998229 0.016653320 18 1 0.000232649 -0.000000276 -0.000152732 19 1 0.000300187 0.001674278 0.000236200 20 1 0.000300553 -0.001672701 0.000237359 21 1 0.000539075 0.000000132 -0.000381901 22 8 0.006143487 -0.000864249 -0.001749684 23 8 0.006144135 0.000864807 -0.001752546 ------------------------------------------------------------------- Cartesian Forces: Max 0.024513395 RMS 0.006524990 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 = 0.003136076 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 = 3.60743 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.048451 -0.670502 -0.705271 2 6 0 2.048494 0.670589 -0.705154 3 6 0 0.862594 1.296116 0.000765 4 6 0 0.724611 0.770386 1.450497 5 6 0 0.724647 -0.770574 1.450398 6 6 0 0.862556 -1.296123 0.000590 7 1 0 2.767765 -1.304968 -1.199917 8 1 0 2.767845 1.305099 -1.199688 9 1 0 0.899736 2.401215 -0.006279 10 1 0 1.521707 1.167685 2.098784 11 1 0 1.521827 -1.167918 2.098554 12 1 0 0.899744 -2.401225 -0.006572 13 1 0 -0.230170 -1.156294 1.860579 14 1 0 -0.230261 1.156008 1.860643 15 6 0 -2.312501 0.000051 0.364825 16 6 0 -0.409857 -0.779312 -0.816579 17 6 0 -0.409818 0.779326 -0.816567 18 1 0 -2.189864 0.000108 1.457008 19 1 0 -0.459126 -1.257599 -1.810263 20 1 0 -0.458947 1.257629 -1.810246 21 1 0 -3.352782 0.000033 0.008002 22 8 0 -1.661615 1.158714 -0.189463 23 8 0 -1.661607 -1.158667 -0.189335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341091 0.000000 3 C 2.402567 1.515243 0.000000 4 C 2.911365 2.531690 1.548275 0.000000 5 C 2.531676 2.911344 2.528176 1.540960 0.000000 6 C 1.515252 2.402598 2.592239 2.528185 1.548278 7 H 1.079182 2.159853 3.440487 3.937799 3.388817 8 H 2.159855 1.079182 2.251921 3.388835 3.937770 9 H 3.353145 2.191605 1.105745 2.193734 3.494683 10 H 3.393982 2.895976 2.202864 1.101583 2.193754 11 H 2.895892 3.393857 3.302540 2.193754 1.101583 12 H 2.191600 3.353160 3.697535 3.494687 2.193728 13 H 3.465789 3.887517 3.266092 2.189034 1.108469 14 H 3.887491 3.465785 2.161738 1.108470 2.189033 15 C 4.540116 4.540127 3.448704 3.316044 3.316112 16 C 2.463231 2.856242 2.567992 2.971231 2.535026 17 C 2.856129 2.463236 1.598166 2.535071 2.971250 18 H 4.805048 4.805014 3.621847 3.014553 3.014692 19 H 2.802433 3.350721 3.398268 4.018272 3.502916 20 H 3.350478 2.802339 2.242256 3.502950 4.018246 21 H 5.489234 5.489263 4.410134 4.393104 4.393149 22 O 4.168534 3.777447 2.535093 2.921359 3.479301 23 O 3.777437 4.168584 3.526144 3.479128 2.921224 6 7 8 9 10 6 C 0.000000 7 H 2.251914 0.000000 8 H 3.440516 2.610067 0.000000 9 H 3.697532 4.318575 2.472959 0.000000 10 H 3.302612 4.306750 3.528691 2.517883 0.000000 11 H 2.202846 3.528605 4.306597 4.189992 2.335603 12 H 1.105750 2.472924 4.318584 4.802440 4.190045 13 H 2.161750 4.286765 4.940828 4.173454 2.920049 14 H 3.266037 4.940809 4.286781 2.512535 1.768118 15 C 3.448728 5.473627 5.473643 4.027627 4.367051 16 C 1.598090 3.243539 3.819598 3.533748 4.002634 17 C 2.567911 3.819459 3.243572 2.236520 3.518647 18 H 3.621966 5.774128 5.774072 4.177577 3.943459 19 H 2.242212 3.284447 4.165761 4.299743 5.008628 20 H 3.398109 4.165462 3.284391 2.531424 4.383104 21 H 4.410119 6.373632 6.373679 4.883625 5.430969 22 O 3.526157 5.168186 4.545558 2.852698 3.920420 23 O 2.535028 4.545549 5.168269 4.389391 4.558606 11 12 13 14 15 11 H 0.000000 12 H 2.517854 0.000000 13 H 1.768123 2.512531 0.000000 14 H 2.920111 4.173405 2.312301 0.000000 15 C 4.367155 4.027726 2.812564 2.812372 0.000000 16 C 3.518582 2.236463 2.709535 3.308359 2.371324 17 C 4.002617 3.533688 3.308475 2.709535 2.371320 18 H 3.943668 4.177816 2.310960 2.310642 1.099047 19 H 4.383043 2.531345 3.679370 4.399254 3.122129 20 H 5.008539 4.299592 4.399354 3.679409 3.122195 21 H 5.431052 4.883670 3.810491 3.810340 1.099775 22 O 4.558787 4.389439 3.407487 2.500343 1.439927 23 O 3.920303 2.852696 2.500234 3.407181 1.439924 16 17 18 19 20 16 C 0.000000 17 C 1.558638 0.000000 18 H 2.990839 2.990800 0.000000 19 H 1.103900 2.266921 3.905425 0.000000 20 H 2.266917 1.103896 3.905430 2.515228 0.000000 21 H 3.154064 3.154084 1.857955 3.641562 3.641683 22 O 2.390840 1.450582 2.081413 3.148260 2.020676 23 O 1.450594 2.390860 2.081409 2.020682 3.148369 21 22 23 21 H 0.000000 22 O 2.059510 0.000000 23 O 2.059514 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): 1.9806001 1.1623102 1.0689624 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8278078603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_exo_bernyTS_IRC_forward_trial1_pm6.chk" B after Tr= 0.000579 0.000000 0.000297 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109842620693 A.U. after 11 cycles NFock= 10 Conv=0.61D-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=9.24D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.65D-04 Max=2.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.85D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.99D-06 Max=5.60D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.18D-06 Max=1.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.90D-07 Max=1.97D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.08D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.65D-09 Max=3.60D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003750856 0.000062620 0.001553258 2 6 -0.003755832 -0.000066858 0.001551798 3 6 -0.015767852 -0.001949854 -0.007728409 4 6 0.000266488 0.000048973 -0.002886256 5 6 0.000268588 -0.000049072 -0.002882775 6 6 -0.015746888 0.001940959 -0.007715455 7 1 0.000744660 -0.000332651 0.002503598 8 1 0.000744033 0.000332305 0.002504044 9 1 -0.001088837 -0.000069852 -0.000513897 10 1 0.001203642 0.000042120 -0.001833083 11 1 0.001202827 -0.000041396 -0.001831356 12 1 -0.001087863 0.000069313 -0.000513146 13 1 0.000827960 -0.000167518 0.001170743 14 1 0.000828260 0.000167347 0.001171658 15 6 0.005027895 0.000000634 -0.001751673 16 6 0.008999033 -0.000838480 0.009920312 17 6 0.009010017 0.000848444 0.009932226 18 1 0.000247656 -0.000000253 -0.000126808 19 1 0.000280243 0.001221855 0.000102156 20 1 0.000280458 -0.001220357 0.000103060 21 1 0.000468438 0.000000163 -0.000312312 22 8 0.005398683 -0.000349785 -0.001207105 23 8 0.005399247 0.000351342 -0.001210578 ------------------------------------------------------------------- Cartesian Forces: Max 0.015767852 RMS 0.004096274 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 = 0.005678115 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 = 3.86463 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.043655 -0.670460 -0.702326 2 6 0 2.043690 0.670541 -0.702211 3 6 0 0.847018 1.295353 -0.006462 4 6 0 0.725575 0.770524 1.446981 5 6 0 0.725613 -0.770712 1.446887 6 6 0 0.847002 -1.295369 -0.006624 7 1 0 2.778319 -1.309307 -1.167117 8 1 0 2.778388 1.309435 -1.166883 9 1 0 0.885001 2.401474 -0.012943 10 1 0 1.539458 1.167291 2.075096 11 1 0 1.539565 -1.167515 2.074890 12 1 0 0.885021 -2.401491 -0.013227 13 1 0 -0.218478 -1.159144 1.876609 14 1 0 -0.218566 1.158857 1.876686 15 6 0 -2.306628 0.000051 0.362960 16 6 0 -0.402505 -0.779540 -0.808024 17 6 0 -0.402457 0.779564 -0.808001 18 1 0 -2.185827 0.000105 1.455340 19 1 0 -0.455752 -1.242993 -1.810647 20 1 0 -0.455573 1.243042 -1.810619 21 1 0 -3.346289 0.000035 0.003979 22 8 0 -1.656919 1.158711 -0.190303 23 8 0 -1.656910 -1.158662 -0.190179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341001 0.000000 3 C 2.404285 1.518711 0.000000 4 C 2.904014 2.523183 1.550062 0.000000 5 C 2.523174 2.903991 2.528949 1.541236 0.000000 6 C 1.518715 2.404311 2.590722 2.528958 1.550063 7 H 1.078836 2.162317 3.444024 3.920838 3.367002 8 H 2.162320 1.078836 2.253213 3.367010 3.920803 9 H 3.354773 2.194033 1.106792 2.194720 3.495607 10 H 3.368326 2.866086 2.197443 1.101980 2.193820 11 H 2.866025 3.368217 3.298085 2.193820 1.101980 12 H 2.194028 3.354787 3.697045 3.495613 2.194717 13 H 3.465107 3.887861 3.271970 2.190761 1.107632 14 H 3.887846 3.465107 2.168028 1.107632 2.190761 15 C 4.528728 4.528732 3.429250 3.311039 3.311111 16 C 2.450871 2.845664 2.551272 2.959782 2.521379 17 C 2.845558 2.450860 1.571525 2.521405 2.959800 18 H 4.795175 4.795136 3.607310 3.011624 3.011763 19 H 2.793422 3.337283 3.375721 4.007733 3.497170 20 H 3.337056 2.793321 2.225863 3.497191 4.007711 21 H 5.477219 5.477240 4.388824 4.388163 4.388213 22 O 4.159601 3.767608 2.514392 2.916790 3.475560 23 O 3.767602 4.159640 3.510783 3.475383 2.916660 6 7 8 9 10 6 C 0.000000 7 H 2.253203 0.000000 8 H 3.444047 2.618743 0.000000 9 H 3.697044 4.322808 2.471647 0.000000 10 H 3.298144 4.263832 3.473555 2.512256 0.000000 11 H 2.197428 3.473503 4.263691 4.186309 2.334806 12 H 1.106794 2.471620 4.322815 4.802965 4.186357 13 H 2.168034 4.274062 4.933349 4.179243 2.922677 14 H 3.271928 4.933344 4.274075 2.516477 1.769205 15 C 3.429298 5.469208 5.469213 4.011811 4.368780 16 C 1.571493 3.244571 3.822391 3.522595 3.984188 17 C 2.551216 3.822262 3.244586 2.218165 3.497659 18 H 3.607443 5.764945 5.764879 4.165623 3.952743 19 H 2.225851 3.298143 4.170010 4.279193 4.988921 20 H 3.375594 4.169729 3.298076 2.524032 4.368600 21 H 4.388835 6.371551 6.371586 4.865286 5.433464 22 O 3.510821 5.168812 4.544048 2.835008 3.917771 23 O 2.514350 4.544047 5.168881 4.378047 4.556128 11 12 13 14 15 11 H 0.000000 12 H 2.512242 0.000000 13 H 1.769210 2.516469 0.000000 14 H 2.922724 4.179204 2.318001 0.000000 15 C 4.368881 4.011925 2.827585 2.827401 0.000000 16 C 3.497621 2.218141 2.717576 3.316456 2.367414 17 C 3.984172 3.522552 3.316559 2.717576 2.367415 18 H 3.952939 4.165869 2.322023 2.321714 1.099039 19 H 4.368568 2.523987 3.695834 4.406990 3.113755 20 H 4.988842 4.279069 4.407081 3.695873 3.113820 21 H 5.433545 4.865347 3.825394 3.825251 1.099892 22 O 4.556307 4.378110 3.422526 2.518194 1.438997 23 O 3.917662 2.835022 2.518075 3.422230 1.438997 16 17 18 19 20 16 C 0.000000 17 C 1.559104 0.000000 18 H 2.985114 2.985076 0.000000 19 H 1.105838 2.258069 3.899375 0.000000 20 H 2.258064 1.105838 3.899380 2.486035 0.000000 21 H 3.151659 3.151685 1.858257 3.632244 3.632365 22 O 2.389969 1.448784 2.080926 3.136319 2.018853 23 O 1.448793 2.389995 2.080920 2.018864 3.136435 21 22 23 21 H 0.000000 22 O 2.057728 0.000000 23 O 2.057736 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): 1.9882929 1.1700259 1.0735580 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.3876334408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_exo_bernyTS_IRC_forward_trial1_pm6.chk" B after Tr= 0.000777 0.000000 0.000348 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112022097102 A.U. after 11 cycles NFock= 10 Conv=0.65D-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=3.18D-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 -0.002977029 -0.000141767 0.002442116 2 6 -0.002982326 0.000137961 0.002440279 3 6 -0.007486465 0.000609849 -0.003134190 4 6 0.001078606 0.000199879 -0.002095718 5 6 0.001080022 -0.000200154 -0.002093022 6 6 -0.007476405 -0.000614361 -0.003129001 7 1 0.000340267 -0.000034231 0.001711516 8 1 0.000339487 0.000034039 0.001711576 9 1 -0.000731510 0.000083736 -0.000312894 10 1 0.000826912 -0.000121750 -0.001224020 11 1 0.000826423 0.000122147 -0.001222604 12 1 -0.000730971 -0.000084002 -0.000312499 13 1 0.000730086 -0.000130790 0.000757375 14 1 0.000730465 0.000130693 0.000757959 15 6 0.003575727 0.000000542 -0.001014329 16 6 0.002285753 0.000383519 0.003039945 17 6 0.002286705 -0.000378712 0.003043778 18 1 0.000239919 -0.000000182 -0.000079796 19 1 0.000132133 0.000653372 -0.000055871 20 1 0.000131986 -0.000652381 -0.000055499 21 1 0.000330433 0.000000119 -0.000180958 22 8 0.003724378 0.000254983 -0.000495099 23 8 0.003725403 -0.000252507 -0.000499044 ------------------------------------------------------------------- Cartesian Forces: Max 0.007486465 RMS 0.001940233 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 = 0.012353842 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 = 0.25547 NET REACTION COORDINATE UP TO THIS POINT = 4.12010 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.037188 -0.670648 -0.694531 2 6 0 2.037211 0.670721 -0.694422 3 6 0 0.833729 1.298249 -0.011592 4 6 0 0.729657 0.771025 1.442554 5 6 0 0.729697 -0.771214 1.442465 6 6 0 0.833730 -1.298273 -0.011745 7 1 0 2.788780 -1.310500 -1.129544 8 1 0 2.788826 1.310623 -1.129318 9 1 0 0.867628 2.404876 -0.019801 10 1 0 1.562678 1.163745 2.049189 11 1 0 1.562771 -1.163961 2.049011 12 1 0 0.867658 -2.404898 -0.020077 13 1 0 -0.200951 -1.162841 1.895343 14 1 0 -0.201031 1.162553 1.895434 15 6 0 -2.299366 0.000052 0.361506 16 6 0 -0.401004 -0.778787 -0.806532 17 6 0 -0.400960 0.778820 -0.806505 18 1 0 -2.178484 0.000100 1.453845 19 1 0 -0.454745 -1.231782 -1.815130 20 1 0 -0.454577 1.231849 -1.815096 21 1 0 -3.338670 0.000037 0.001314 22 8 0 -1.651678 1.159681 -0.190626 23 8 0 -1.651667 -1.159626 -0.190511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341369 0.000000 3 C 2.406507 1.519347 0.000000 4 C 2.890535 2.507274 1.550269 0.000000 5 C 2.507269 2.890510 2.531359 1.542239 0.000000 6 C 1.519349 2.406522 2.596521 2.531365 1.550271 7 H 1.078674 2.163198 3.446391 3.897232 3.338545 8 H 2.163200 1.078673 2.252081 3.338543 3.897194 9 H 3.358865 2.197801 1.107177 2.197041 3.499256 10 H 3.334391 2.827659 2.190040 1.102797 2.192268 11 H 2.827623 3.334302 3.292424 2.192267 1.102796 12 H 2.197797 3.358873 3.703312 3.499260 2.197041 13 H 3.458174 3.883065 3.280842 2.193373 1.106606 14 H 3.883062 3.458175 2.173911 1.106605 2.193374 15 C 4.513398 4.513389 3.411862 3.307272 3.307348 16 C 2.443158 2.838756 2.543733 2.956129 2.517247 17 C 2.838673 2.443139 1.557611 2.517265 2.956156 18 H 4.778840 4.778793 3.592509 3.008610 3.008749 19 H 2.789327 3.329467 3.363625 4.003317 3.496706 20 H 3.329272 2.789225 2.217378 3.496720 4.003307 21 H 5.462039 5.462047 4.369718 4.384391 4.384445 22 O 4.148705 3.755102 2.495697 2.913604 3.473656 23 O 3.755101 4.148724 3.500051 3.473473 2.913480 6 7 8 9 10 6 C 0.000000 7 H 2.252076 0.000000 8 H 3.446405 2.621123 0.000000 9 H 3.703312 4.327398 2.473746 0.000000 10 H 3.292469 4.210649 3.409973 2.510821 0.000000 11 H 2.190036 3.409954 4.210528 4.183276 2.327706 12 H 1.107177 2.473729 4.327401 4.809774 4.183317 13 H 2.173912 4.255612 4.919895 4.187868 2.923536 14 H 3.280811 4.919904 4.255619 2.520620 1.770400 15 C 3.411928 5.461686 5.461672 3.994800 4.372396 16 C 1.557601 3.249889 3.826858 3.516260 3.972987 17 C 2.543701 3.826756 3.249887 2.207323 3.486981 18 H 3.592654 5.750242 5.750163 4.151310 3.962928 19 H 2.217383 3.316125 4.177908 4.265812 4.974084 20 H 3.363528 4.177665 3.316046 2.519384 4.359662 21 H 4.369749 6.367260 6.367274 4.845270 5.437944 22 O 3.500112 5.167304 4.541145 2.815420 3.917764 23 O 2.495672 4.541158 5.167346 4.368256 4.554814 11 12 13 14 15 11 H 0.000000 12 H 2.510823 0.000000 13 H 1.770403 2.520608 0.000000 14 H 2.923568 4.187838 2.325394 0.000000 15 C 4.372494 3.994926 2.847512 2.847341 0.000000 16 C 3.486961 2.207318 2.736357 3.333078 2.361077 17 C 3.972985 3.516237 3.333172 2.736366 2.361075 18 H 3.963111 4.151560 2.336234 2.335940 1.099008 19 H 4.359651 2.519358 3.719781 4.423290 3.107698 20 H 4.974024 4.265715 4.423372 3.719827 3.107759 21 H 5.438021 4.845345 3.845116 3.844985 1.099951 22 O 4.554993 4.368336 3.442381 2.540872 1.438433 23 O 3.917663 2.815448 2.540743 3.442096 1.438434 16 17 18 19 20 16 C 0.000000 17 C 1.557607 0.000000 18 H 2.979162 2.979124 0.000000 19 H 1.106960 2.250052 3.895511 0.000000 20 H 2.250051 1.106962 3.895515 2.463631 0.000000 21 H 3.144689 3.144712 1.859000 3.624068 3.624183 22 O 2.387715 1.445218 2.080009 3.129018 2.019198 23 O 1.445226 2.387737 2.080002 2.019211 3.129130 21 22 23 21 H 0.000000 22 O 2.056103 0.000000 23 O 2.056112 2.319307 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9929395 1.1775547 1.0774571 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.8281254401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_exo_bernyTS_IRC_forward_trial1_pm6.chk" B after Tr= 0.000966 0.000000 0.000390 Rot= 1.000000 0.000000 -0.000019 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113073890926 A.U. after 11 cycles NFock= 10 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 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.01D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.23D-06 Max=6.25D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.68D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.08D-07 Max=2.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.26D-08 Max=2.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001350913 -0.000175589 0.002463518 2 6 -0.001354344 0.000173146 0.002461465 3 6 -0.002626924 0.001046175 -0.000904951 4 6 0.001477878 0.000221482 -0.000924074 5 6 0.001478019 -0.000221733 -0.000922973 6 6 -0.002624046 -0.001047402 -0.000903574 7 1 0.000022882 0.000148576 0.000818857 8 1 0.000022399 -0.000148635 0.000818453 9 1 -0.000339814 0.000082165 -0.000119881 10 1 0.000349547 -0.000134152 -0.000571461 11 1 0.000349481 0.000134156 -0.000570789 12 1 -0.000339694 -0.000082231 -0.000119765 13 1 0.000518152 -0.000021054 0.000306043 14 1 0.000518514 0.000021008 0.000306177 15 6 0.001692305 0.000000080 -0.000131187 16 6 -0.000412627 0.000180524 -0.000910542 17 6 -0.000415105 -0.000179007 -0.000910741 18 1 0.000184024 -0.000000109 -0.000014991 19 1 -0.000031514 0.000139404 -0.000114611 20 1 -0.000031876 -0.000139142 -0.000114621 21 1 0.000138623 -0.000000002 0.000000686 22 8 0.001386801 0.000460918 0.000031340 23 8 0.001388234 -0.000458577 0.000027623 ------------------------------------------------------------------- Cartesian Forces: Max 0.002626924 RMS 0.000870555 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 = 0.025708067 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 = 4.37147 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.033002 -0.670890 -0.681952 2 6 0 2.033011 0.670953 -0.681855 3 6 0 0.823378 1.301772 -0.015722 4 6 0 0.737230 0.771622 1.438617 5 6 0 0.737269 -0.771812 1.438533 6 6 0 0.823389 -1.301799 -0.015867 7 1 0 2.797746 -1.308774 -1.095920 8 1 0 2.797765 1.308888 -1.095724 9 1 0 0.851843 2.408509 -0.025695 10 1 0 1.585187 1.160555 2.027779 11 1 0 1.585265 -1.160768 2.027621 12 1 0 0.851875 -2.408536 -0.025964 13 1 0 -0.181694 -1.164791 1.911311 14 1 0 -0.181765 1.164505 1.911408 15 6 0 -2.292873 0.000051 0.363010 16 6 0 -0.404033 -0.778569 -0.813061 17 6 0 -0.404000 0.778608 -0.813035 18 1 0 -2.166460 0.000092 1.454752 19 1 0 -0.458729 -1.229409 -1.822630 20 1 0 -0.458583 1.229485 -1.822595 21 1 0 -3.333658 0.000035 0.007100 22 8 0 -1.649098 1.160882 -0.190813 23 8 0 -1.649083 -1.160820 -0.190714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341842 0.000000 3 C 2.407996 1.518182 0.000000 4 C 2.873443 2.487083 1.550349 0.000000 5 C 2.487080 2.873424 2.534171 1.543434 0.000000 6 C 1.518183 2.408003 2.603571 2.534171 1.550350 7 H 1.078471 2.162310 3.446724 3.872680 3.310189 8 H 2.162311 1.078470 2.250480 3.310187 3.872650 9 H 3.362813 2.201092 1.107149 2.199260 3.503075 10 H 3.301116 2.789690 2.185449 1.103363 2.190940 11 H 2.789666 3.301051 3.289350 2.190940 1.103363 12 H 2.201090 3.362815 3.710431 3.503076 2.199261 13 H 3.445842 3.872903 3.287484 2.194893 1.105641 14 H 3.872904 3.445844 2.177839 1.105641 2.194893 15 C 4.500589 4.500569 3.398373 3.306627 3.306703 16 C 2.442934 2.838576 2.543640 2.962368 2.524340 17 C 2.838523 2.442913 1.554305 2.524360 2.962408 18 H 4.759328 4.759275 3.577121 3.004486 3.004620 19 H 2.796751 3.334893 3.363866 4.008762 3.503569 20 H 3.334740 2.796656 2.216628 3.503585 4.008767 21 H 5.452153 5.452148 4.356143 4.383688 4.383742 22 O 4.141796 3.746876 2.482669 2.915670 3.476324 23 O 3.746878 4.141790 3.494001 3.476138 2.915552 6 7 8 9 10 6 C 0.000000 7 H 2.250478 0.000000 8 H 3.446729 2.617662 0.000000 9 H 3.710431 4.330141 2.478052 0.000000 10 H 3.289379 4.162377 3.353896 2.512357 0.000000 11 H 2.185450 3.353883 4.162288 4.182554 2.321323 12 H 1.107149 2.478043 4.330140 4.817045 4.182584 13 H 2.177838 4.235709 4.902909 4.193884 2.922783 14 H 3.287458 4.902919 4.235716 2.523541 1.770784 15 C 3.398448 5.454898 5.454865 3.980076 4.376937 16 C 1.554302 3.257686 3.832608 3.514917 3.973357 17 C 2.543631 3.832541 3.257669 2.203094 3.488978 18 H 3.577267 5.732574 5.732486 4.135498 3.968613 19 H 2.216632 3.337520 4.192386 4.263921 4.971435 20 H 3.363795 4.192195 3.337431 2.517174 4.359716 21 H 4.356183 6.365826 6.365819 4.829103 5.442883 22 O 3.494081 5.166512 4.540414 2.799740 3.922085 23 O 2.482652 4.540438 5.166522 4.361419 4.557520 11 12 13 14 15 11 H 0.000000 12 H 2.512369 0.000000 13 H 1.770787 2.523529 0.000000 14 H 2.922806 4.193857 2.329295 0.000000 15 C 4.377030 3.980205 2.865515 2.865356 0.000000 16 C 3.488963 2.203093 2.760580 3.353755 2.357352 17 C 3.973372 3.514910 3.353846 2.760596 2.357344 18 H 3.968781 4.135741 2.346209 2.345934 1.099036 19 H 4.359709 2.517147 3.744762 4.444161 3.106876 20 H 4.971397 4.263845 4.444241 3.744814 3.106927 21 H 5.442956 4.829181 3.862346 3.862228 1.099956 22 O 4.557699 4.361512 3.461352 2.563672 1.438296 23 O 3.921991 2.799772 2.563543 3.461080 1.438297 16 17 18 19 20 16 C 0.000000 17 C 1.557177 0.000000 18 H 2.975808 2.975770 0.000000 19 H 1.107013 2.248202 3.894772 0.000000 20 H 2.248203 1.107014 3.894772 2.458894 0.000000 21 H 3.140316 3.140333 1.859582 3.622797 3.622897 22 O 2.387226 1.443455 2.079177 3.129424 2.021075 23 O 1.443461 2.387236 2.079171 2.021088 3.129519 21 22 23 21 H 0.000000 22 O 2.055353 0.000000 23 O 2.055361 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): 1.9944543 1.1819403 1.0791170 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0029958029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_exo_bernyTS_IRC_forward_trial1_pm6.chk" B after Tr= 0.000896 0.000000 0.000422 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113525191232 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.08D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.90D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.29D-06 Max=6.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.25D-06 Max=9.49D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.11D-07 Max=2.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.30D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.82D-09 Max=3.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067075 -0.000079642 0.001133212 2 6 -0.000068213 0.000078617 0.001131729 3 6 -0.000744449 0.000186782 -0.000372108 4 6 0.000682998 0.000096312 -0.000244410 5 6 0.000682615 -0.000096181 -0.000243893 6 6 -0.000743935 -0.000187005 -0.000371294 7 1 -0.000024592 0.000079862 0.000304938 8 1 -0.000024613 -0.000079789 0.000304523 9 1 -0.000099724 0.000001106 -0.000040104 10 1 0.000056258 -0.000044325 -0.000200890 11 1 0.000056282 0.000044272 -0.000200629 12 1 -0.000099744 -0.000001099 -0.000040040 13 1 0.000235899 0.000021296 0.000056185 14 1 0.000236120 -0.000021266 0.000056141 15 6 0.000542901 -0.000000255 0.000397285 16 6 -0.000354189 0.000022571 -0.000709113 17 6 -0.000355213 -0.000021883 -0.000709112 18 1 0.000125366 -0.000000096 0.000017235 19 1 -0.000043125 -0.000001799 -0.000051901 20 1 -0.000043342 0.000001872 -0.000051878 21 1 0.000026574 -0.000000022 0.000106260 22 8 0.000011395 0.000058114 -0.000134757 23 8 0.000011807 -0.000057441 -0.000137380 ------------------------------------------------------------------- Cartesian Forces: Max 0.001133212 RMS 0.000326042 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 = 0.038488770 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 = 0.25375 NET REACTION COORDINATE UP TO THIS POINT = 4.62521 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.034264 -0.670986 -0.670947 2 6 0 2.034266 0.671036 -0.670871 3 6 0 0.817462 1.302414 -0.019370 4 6 0 0.741303 0.771935 1.435716 5 6 0 0.741329 -0.772111 1.435642 6 6 0 0.817470 -1.302440 -0.019500 7 1 0 2.807549 -1.308279 -1.069269 8 1 0 2.807552 1.308372 -1.069119 9 1 0 0.842854 2.409197 -0.030815 10 1 0 1.596628 1.159515 2.015414 11 1 0 1.596679 -1.159721 2.015283 12 1 0 0.842872 -2.409222 -0.031061 13 1 0 -0.170978 -1.165970 1.918860 14 1 0 -0.171025 1.165717 1.918956 15 6 0 -2.282827 0.000041 0.375200 16 6 0 -0.407297 -0.778449 -0.819238 17 6 0 -0.407274 0.778498 -0.819206 18 1 0 -2.129570 0.000063 1.463827 19 1 0 -0.462337 -1.230145 -1.828294 20 1 0 -0.462229 1.230238 -1.828248 21 1 0 -3.331999 0.000032 0.044390 22 8 0 -1.652400 1.159945 -0.196233 23 8 0 -1.652389 -1.159885 -0.196179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342022 0.000000 3 C 2.408209 1.517795 0.000000 4 C 2.862132 2.473791 1.550641 0.000000 5 C 2.473788 2.862125 2.535057 1.544046 0.000000 6 C 1.517796 2.408212 2.604854 2.535051 1.550640 7 H 1.078319 2.162030 3.446513 3.856373 3.291097 8 H 2.162031 1.078319 2.249992 3.291102 3.856361 9 H 3.364039 2.202348 1.107133 2.200376 3.504501 10 H 3.280061 2.765189 2.183545 1.103562 2.190628 11 H 2.765172 3.280027 3.287720 2.190630 1.103561 12 H 2.202346 3.364039 3.711741 3.504498 2.200377 13 H 3.437324 3.865798 3.290391 2.195714 1.104956 14 H 3.865795 3.437327 2.180115 1.104955 2.195714 15 C 4.492435 4.492414 3.385802 3.296343 3.296403 16 C 2.448419 2.843281 2.543583 2.967792 2.530586 17 C 2.843253 2.448401 1.553771 2.530602 2.967831 18 H 4.727058 4.727014 3.546969 2.972959 2.973063 19 H 2.808047 3.344718 3.365107 4.013830 3.508830 20 H 3.344619 2.807973 2.216948 3.508845 4.013843 21 H 5.455158 5.455148 4.349517 4.373033 4.373076 22 O 4.143568 3.749109 2.480282 2.922949 3.482212 23 O 3.749111 4.143552 3.492040 3.482064 2.922857 6 7 8 9 10 6 C 0.000000 7 H 2.249992 0.000000 8 H 3.446515 2.616651 0.000000 9 H 3.711741 4.331055 2.479905 0.000000 10 H 3.287732 4.131780 3.317053 2.513351 0.000000 11 H 2.183546 3.317037 4.131735 4.182337 2.319236 12 H 1.107133 2.479900 4.331055 4.818419 4.182355 13 H 2.180113 4.221468 4.891015 4.196535 2.922607 14 H 3.290369 4.891016 4.221476 2.525034 1.770293 15 C 3.385866 5.450699 5.450665 3.967211 4.368621 16 C 1.553770 3.267793 3.840901 3.513628 3.975761 17 C 2.543586 3.840866 3.267771 2.200810 3.492259 18 H 3.547086 5.701182 5.701110 4.107698 3.941209 19 H 2.216951 3.357734 4.208633 4.263715 4.972314 20 H 3.365064 4.208511 3.357656 2.514748 4.360922 21 H 4.349553 6.375419 6.375402 4.820698 5.433296 22 O 3.492110 5.171602 4.546992 2.795405 3.930340 23 O 2.480270 4.547016 5.171595 4.357973 4.563647 11 12 13 14 15 11 H 0.000000 12 H 2.513364 0.000000 13 H 1.770295 2.525027 0.000000 14 H 2.922621 4.196515 2.331687 0.000000 15 C 4.368694 3.967315 2.863979 2.863859 0.000000 16 C 3.492248 2.200810 2.775463 3.366498 2.355916 17 C 3.975782 3.513629 3.366570 2.775479 2.355907 18 H 3.941336 4.107889 2.324386 2.324175 1.099362 19 H 4.360916 2.514724 3.759012 4.457229 3.111740 20 H 4.972297 4.263664 4.457293 3.759056 3.111775 21 H 5.433352 4.820762 3.855549 3.855461 1.100090 22 O 4.563789 4.358052 3.475358 2.582350 1.438523 23 O 3.930267 2.795431 2.582248 3.475148 1.438526 16 17 18 19 20 16 C 0.000000 17 C 1.556947 0.000000 18 H 2.963897 2.963866 0.000000 19 H 1.106911 2.248540 3.889876 0.000000 20 H 2.248542 1.106912 3.889873 2.460382 0.000000 21 H 3.147343 3.147352 1.860279 3.640774 3.640845 22 O 2.386585 1.443585 2.080581 3.129281 2.021119 23 O 1.443589 2.386588 2.080577 2.021128 3.129348 21 22 23 21 H 0.000000 22 O 2.055322 0.000000 23 O 2.055328 2.319830 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9962082 1.1829019 1.0794560 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0509555210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_exo_bernyTS_IRC_forward_trial1_pm6.chk" B after Tr= 0.000868 0.000000 0.000797 Rot= 1.000000 0.000000 -0.000175 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113645385649 A.U. after 10 cycles NFock= 9 Conv=0.95D-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 0.000037096 -0.000035618 0.000074612 2 6 0.000037103 0.000035171 0.000074336 3 6 -0.000008754 -0.000009651 -0.000025309 4 6 -0.000041220 0.000018521 0.000010814 5 6 -0.000041589 -0.000017865 0.000010963 6 6 -0.000008959 0.000009772 -0.000025020 7 1 -0.000053329 0.000035340 0.000050922 8 1 -0.000053163 -0.000035246 0.000050769 9 1 -0.000000215 -0.000007567 -0.000000933 10 1 -0.000028382 -0.000008539 -0.000017557 11 1 -0.000028349 0.000008514 -0.000017441 12 1 -0.000000261 0.000007592 -0.000000872 13 1 0.000028329 0.000006684 -0.000010519 14 1 0.000028469 -0.000006604 -0.000010571 15 6 0.000286826 -0.000000508 0.000319009 16 6 -0.000019932 -0.000000938 -0.000068631 17 6 -0.000020069 0.000001046 -0.000068422 18 1 0.000069618 -0.000000102 -0.000163089 19 1 0.000001914 0.000000071 -0.000005452 20 1 0.000001828 -0.000000035 -0.000005415 21 1 0.000182600 -0.000000049 0.000129714 22 8 -0.000184530 -0.000140894 -0.000150196 23 8 -0.000185030 0.000140906 -0.000151711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319009 RMS 0.000082489 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 = 0.000000232 at pt 16 Maximum DWI gradient std dev = 0.136889329 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 2.034143 -0.670985 -0.671330 2 6 0 2.034145 0.671036 -0.671253 3 6 0 0.817641 1.302403 -0.019303 4 6 0 0.741427 0.771928 1.435783 5 6 0 0.741454 -0.772107 1.435709 6 6 0 0.817650 -1.302429 -0.019434 7 1 0 2.807093 -1.308281 -1.069918 8 1 0 2.807096 1.308377 -1.069765 9 1 0 0.843110 2.409174 -0.030695 10 1 0 1.596585 1.159553 2.015566 11 1 0 1.596638 -1.159761 2.015433 12 1 0 0.843129 -2.409199 -0.030944 13 1 0 -0.170907 -1.165910 1.918757 14 1 0 -0.170956 1.165653 1.918853 15 6 0 -2.283743 0.000042 0.373897 16 6 0 -0.407251 -0.778445 -0.818991 17 6 0 -0.407227 0.778493 -0.818961 18 1 0 -2.133232 0.000066 1.462581 19 1 0 -0.462431 -1.230106 -1.828054 20 1 0 -0.462320 1.230198 -1.828010 21 1 0 -3.331818 0.000032 0.040606 22 8 0 -1.652103 1.160049 -0.195570 23 8 0 -1.652091 -1.159989 -0.195511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342021 0.000000 3 C 2.408169 1.517743 0.000000 4 C 2.862349 2.474045 1.550641 0.000000 5 C 2.474042 2.862342 2.535046 1.544036 0.000000 6 C 1.517744 2.408172 2.604832 2.535039 1.550641 7 H 1.078178 2.161961 3.446357 3.856524 3.291277 8 H 2.161962 1.078178 2.249764 3.291282 3.856513 9 H 3.363979 2.202273 1.107123 2.200334 3.504458 10 H 3.280509 2.765701 2.183541 1.103493 2.190616 11 H 2.765684 3.280474 3.287741 2.190617 1.103492 12 H 2.202271 3.363980 3.711708 3.504455 2.200336 13 H 3.437404 3.865848 3.290270 2.195640 1.104907 14 H 3.865844 3.437407 2.180017 1.104907 2.195640 15 C 4.492986 4.492965 3.386641 3.297737 3.297799 16 C 2.448215 2.843104 2.543579 2.967681 2.530462 17 C 2.843074 2.448196 1.553781 2.530478 2.967720 18 H 4.729789 4.729744 3.549608 2.976601 2.976709 19 H 2.807759 3.344461 3.365081 4.013733 3.508739 20 H 3.344358 2.807683 2.216965 3.508755 4.013746 21 H 5.454416 5.454407 4.349456 4.374205 4.374249 22 O 4.143362 3.748845 2.480116 2.922489 3.481870 23 O 3.748846 4.143346 3.491991 3.481717 2.922394 6 7 8 9 10 6 C 0.000000 7 H 2.249763 0.000000 8 H 3.446360 2.616658 0.000000 9 H 3.711708 4.330899 2.479650 0.000000 10 H 3.287753 4.132281 3.317643 2.513257 0.000000 11 H 2.183543 3.317626 4.132234 4.182313 2.319315 12 H 1.107123 2.479645 4.330899 4.818373 4.182331 13 H 2.180015 4.221484 4.890998 4.196406 2.922530 14 H 3.290247 4.890999 4.221493 2.524958 1.770196 15 C 3.386707 5.450956 5.450921 3.967975 4.369953 16 C 1.553780 3.267368 3.840539 3.513649 3.975665 17 C 2.543581 3.840502 3.267346 2.200870 3.492136 18 H 3.549727 5.703694 5.703621 4.110023 3.944837 19 H 2.216967 3.357181 4.208171 4.263719 4.972267 20 H 3.365036 4.208044 3.357101 2.514851 4.360866 21 H 4.349493 6.374258 6.374241 4.820692 5.434530 22 O 3.492063 5.171225 4.546502 2.795279 3.929771 23 O 2.480103 4.546526 5.171218 4.357994 4.563226 11 12 13 14 15 11 H 0.000000 12 H 2.513271 0.000000 13 H 1.770198 2.524950 0.000000 14 H 2.922545 4.196385 2.331563 0.000000 15 C 4.370028 3.968082 2.865329 2.865206 0.000000 16 C 3.492125 2.200870 2.775113 3.366176 2.355897 17 C 3.975688 3.513651 3.366251 2.775128 2.355888 18 H 3.944968 4.110219 2.327727 2.327510 1.099039 19 H 4.360861 2.514826 3.758683 4.456897 3.111115 20 H 4.972249 4.263666 4.456963 3.758728 3.111151 21 H 5.434588 4.820757 3.857231 3.857140 1.099793 22 O 4.563373 4.358075 3.474825 2.581591 1.438360 23 O 3.929696 2.795305 2.581486 3.474608 1.438361 16 17 18 19 20 16 C 0.000000 17 C 1.556938 0.000000 18 H 2.964905 2.964873 0.000000 19 H 1.106910 2.248508 3.890139 0.000000 20 H 2.248510 1.106911 3.890136 2.460304 0.000000 21 H 3.146113 3.146123 1.859737 3.638477 3.638551 22 O 2.386645 1.443578 2.080027 3.129404 2.021229 23 O 1.443582 2.386648 2.080022 2.021239 3.129473 21 22 23 21 H 0.000000 22 O 2.054960 0.000000 23 O 2.054965 2.320038 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9962825 1.1828680 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 389.0517759275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_exo_bernyTS_IRC_forward_trial1_pm6.chk" B after Tr= -0.000045 0.000000 -0.000064 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113641923332 A.U. after 9 cycles NFock= 8 Conv=0.33D-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 0.000024497 -0.000000760 0.000113958 2 6 0.000024458 0.000000384 0.000113605 3 6 -0.000051072 -0.000001398 -0.000025127 4 6 -0.000030116 0.000002646 -0.000020176 5 6 -0.000030514 -0.000002072 -0.000019958 6 6 -0.000051298 0.000001528 -0.000024735 7 1 0.000007266 0.000000188 0.000020957 8 1 0.000007330 -0.000000185 0.000020864 9 1 -0.000005345 -0.000000129 -0.000003043 10 1 0.000000158 -0.000000796 -0.000004883 11 1 0.000000082 0.000000829 -0.000004842 12 1 -0.000005385 0.000000143 -0.000002981 13 1 0.000000892 -0.000001655 0.000002389 14 1 0.000000938 0.000001756 0.000002387 15 6 0.000294814 -0.000000339 0.000343890 16 6 -0.000020238 -0.000002800 -0.000074846 17 6 -0.000020375 0.000002960 -0.000074645 18 1 0.000088554 -0.000000072 0.000017177 19 1 0.000000863 -0.000001192 -0.000005847 20 1 0.000000790 0.000001225 -0.000005818 21 1 0.000008758 -0.000000010 0.000090537 22 8 -0.000122357 -0.000055877 -0.000228576 23 8 -0.000122702 0.000055626 -0.000230289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343890 RMS 0.000077324 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 = 0.0006431012 Magnitude of analytic gradient = 0.0006423047 Magnitude of difference = 0.0000050215 Angle between gradients (degrees)= 0.4420 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 = 0.200958281 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 = 0.22579 NET REACTION COORDINATE UP TO THIS POINT = 4.85100 # 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 2.034249 -0.671007 -0.667518 2 6 0 2.034256 0.671033 -0.667463 3 6 0 0.815599 1.302364 -0.019469 4 6 0 0.737960 0.772006 1.435642 5 6 0 0.737959 -0.772138 1.435582 6 6 0 0.815588 -1.302379 -0.019571 7 1 0 2.808685 -1.308308 -1.063194 8 1 0 2.808699 1.308359 -1.063086 9 1 0 0.840970 2.409150 -0.030885 10 1 0 1.593419 1.159158 2.015505 11 1 0 1.593421 -1.159336 2.015410 12 1 0 0.840952 -2.409165 -0.031077 13 1 0 -0.173580 -1.166898 1.919108 14 1 0 -0.173581 1.166730 1.919194 15 6 0 -2.267141 0.000017 0.392013 16 6 0 -0.407242 -0.778703 -0.822464 17 6 0 -0.407226 0.778761 -0.822418 18 1 0 -2.076127 -0.000003 1.475014 19 1 0 -0.460264 -1.230893 -1.831311 20 1 0 -0.460218 1.231013 -1.831238 21 1 0 -3.327024 0.000027 0.097320 22 8 0 -1.655927 1.157920 -0.204753 23 8 0 -1.655936 -1.157875 -0.204791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342041 0.000000 3 C 2.408167 1.517762 0.000000 4 C 2.861107 2.472576 1.550695 0.000000 5 C 2.472575 2.861106 2.535105 1.544144 0.000000 6 C 1.517762 2.408168 2.604743 2.535103 1.550695 7 H 1.078175 2.161975 3.446355 3.854840 3.289265 8 H 2.161975 1.078175 2.249805 3.289266 3.854837 9 H 3.364013 2.202320 1.107136 2.200353 3.504530 10 H 3.277568 2.762412 2.183262 1.103602 2.190440 11 H 2.762408 3.277559 3.287204 2.190440 1.103602 12 H 2.202319 3.364014 3.711633 3.504529 2.200353 13 H 3.436721 3.865602 3.291475 2.196359 1.104779 14 H 3.865601 3.436721 2.180662 1.104779 2.196359 15 C 4.480495 4.480488 3.371751 3.273494 3.273513 16 C 2.448772 2.843708 2.543812 2.969045 2.531857 17 C 2.843699 2.448766 1.553765 2.531863 2.969057 18 H 4.683576 4.683561 3.505954 2.918327 2.918360 19 H 2.809000 3.345818 3.365707 4.015012 3.509813 20 H 3.345787 2.808977 2.217049 3.509818 4.015016 21 H 5.456969 5.456965 4.344081 4.348695 4.348709 22 O 4.144458 3.750815 2.482667 2.927545 3.485186 23 O 3.750817 4.144453 3.492221 3.485140 2.927517 6 7 8 9 10 6 C 0.000000 7 H 2.249804 0.000000 8 H 3.446355 2.616666 0.000000 9 H 3.711633 4.330942 2.479745 0.000000 10 H 3.287206 4.128396 3.313139 2.513240 0.000000 11 H 2.183263 3.313135 4.128384 4.181818 2.318494 12 H 1.107136 2.479744 4.330942 4.818315 4.181822 13 H 2.180661 4.219955 4.890231 4.197607 2.922690 14 H 3.291468 4.890231 4.219958 2.525021 1.769639 15 C 3.371773 5.439977 5.439965 3.955139 4.345487 16 C 1.553765 3.268121 3.841354 3.513835 3.976433 17 C 2.543813 3.841343 3.268114 2.200610 3.493006 18 H 3.505993 5.658228 5.658205 4.072002 3.886045 19 H 2.217049 3.358873 4.209999 4.264347 4.972721 20 H 3.365693 4.209961 3.358848 2.514432 4.361195 21 H 4.344095 6.380083 6.380076 4.815858 5.406827 22 O 3.492242 5.172230 4.548874 2.798268 3.935454 23 O 2.482664 4.548882 5.172229 4.357575 4.566910 11 12 13 14 15 11 H 0.000000 12 H 2.513243 0.000000 13 H 1.769639 2.525019 0.000000 14 H 2.922693 4.197601 2.333628 0.000000 15 C 4.345510 3.955174 2.841955 2.841917 0.000000 16 C 3.493002 2.200610 2.778760 3.369866 2.353844 17 C 3.976440 3.513836 3.369887 2.778766 2.353841 18 H 3.886086 4.072066 2.275642 2.275574 1.099718 19 H 4.361193 2.514424 3.761904 4.460613 3.118190 20 H 4.972716 4.264331 4.460631 3.761919 3.118199 21 H 5.406845 4.815882 3.824243 3.824215 1.100089 22 O 4.566954 4.357599 3.480362 2.590093 1.438907 23 O 3.935431 2.798276 2.590060 3.480299 1.438909 16 17 18 19 20 16 C 0.000000 17 C 1.557464 0.000000 18 H 2.944479 2.944468 0.000000 19 H 1.106824 2.249308 3.880449 0.000000 20 H 2.249309 1.106824 3.880447 2.461906 0.000000 21 H 3.158727 3.158728 1.860856 3.667846 3.667866 22 O 2.385643 1.443788 2.083020 3.127576 2.020029 23 O 1.443790 2.385645 2.083021 2.020032 3.127597 21 22 23 21 H 0.000000 22 O 2.055366 0.000000 23 O 2.055370 2.315796 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9947727 1.1846664 1.0819722 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1602412085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_exo_bernyTS_IRC_forward_trial1_pm6.chk" B after Tr= 0.000594 0.000000 0.000894 Rot= 1.000000 0.000001 -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) = -0.113670916198 A.U. after 11 cycles NFock= 10 Conv=0.31D-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 -0.000001110 -0.000001254 0.000009252 2 6 -0.000001076 0.000001142 0.000009173 3 6 -0.000006584 -0.000000065 -0.000002048 4 6 0.000005224 0.000003586 0.000000205 5 6 0.000005189 -0.000003372 0.000000251 6 6 -0.000006726 0.000000110 -0.000001968 7 1 -0.000002044 0.000001179 0.000002329 8 1 -0.000002022 -0.000001179 0.000002301 9 1 0.000000019 -0.000000524 -0.000000008 10 1 -0.000000618 -0.000000188 0.000000097 11 1 -0.000000627 0.000000197 0.000000108 12 1 -0.000000004 0.000000532 0.000000007 13 1 -0.000005916 -0.000000167 0.000001707 14 1 -0.000005853 0.000000196 0.000001676 15 6 0.000005222 -0.000000749 -0.000019192 16 6 -0.000028820 -0.000007827 -0.000013019 17 6 -0.000028671 0.000007675 -0.000012921 18 1 -0.000033358 -0.000000141 -0.000356491 19 1 0.000003505 0.000003677 0.000000060 20 1 0.000003462 -0.000003635 0.000000025 21 1 0.000360824 -0.000000127 0.000085648 22 8 -0.000129823 -0.000206897 0.000146431 23 8 -0.000130193 0.000207828 0.000146376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360824 RMS 0.000079071 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 = 0.000000647 at pt 36 Maximum DWI gradient std dev = 0.540297471 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 2.034228 -0.671007 -0.667542 2 6 0 2.034236 0.671031 -0.667488 3 6 0 0.815569 1.302367 -0.019545 4 6 0 0.737961 0.772012 1.435579 5 6 0 0.737958 -0.772140 1.435520 6 6 0 0.815556 -1.302382 -0.019645 7 1 0 2.808710 -1.308321 -1.063167 8 1 0 2.808728 1.308371 -1.063063 9 1 0 0.840939 2.409156 -0.030965 10 1 0 1.593407 1.159180 2.015440 11 1 0 1.593407 -1.159355 2.015347 12 1 0 0.840916 -2.409170 -0.031152 13 1 0 -0.173618 -1.166862 1.919039 14 1 0 -0.173616 1.166701 1.919124 15 6 0 -2.267149 0.000014 0.391587 16 6 0 -0.407304 -0.778713 -0.822498 17 6 0 -0.407289 0.778773 -0.822450 18 1 0 -2.076879 -0.000009 1.474079 19 1 0 -0.460468 -1.230910 -1.831313 20 1 0 -0.460426 1.231032 -1.831239 21 1 0 -3.326228 0.000025 0.096460 22 8 0 -1.655826 1.157859 -0.204378 23 8 0 -1.655836 -1.157815 -0.204423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342037 0.000000 3 C 2.408160 1.517750 0.000000 4 C 2.861071 2.472532 1.550704 0.000000 5 C 2.472532 2.861070 2.535117 1.544152 0.000000 6 C 1.517751 2.408161 2.604749 2.535115 1.550704 7 H 1.078198 2.161991 3.446368 3.854804 3.289215 8 H 2.161995 1.078203 2.249811 3.289220 3.854806 9 H 3.364012 2.202317 1.107139 2.200363 3.504544 10 H 3.277545 2.762376 2.183277 1.103598 2.190456 11 H 2.762373 3.277537 3.287232 2.190456 1.103597 12 H 2.202317 3.364011 3.711642 3.504543 2.200363 13 H 3.436693 3.865565 3.291457 2.196348 1.104793 14 H 3.865564 3.436693 2.180672 1.104793 2.196348 15 C 4.480388 4.480382 3.371692 3.273620 3.273635 16 C 2.448814 2.843748 2.543825 2.969055 2.531860 17 C 2.843741 2.448809 1.553766 2.531864 2.969065 18 H 4.683800 4.683788 3.506188 2.919045 2.919072 19 H 2.809158 3.345955 3.365749 4.015035 3.509828 20 H 3.345930 2.809138 2.217090 3.509833 4.015039 21 H 5.456049 5.456046 4.343275 4.348199 4.348210 22 O 4.144366 3.750738 2.482507 2.927209 3.484877 23 O 3.750738 4.144362 3.492065 3.484839 2.927185 6 7 8 9 10 6 C 0.000000 7 H 2.249808 0.000000 8 H 3.446373 2.616692 0.000000 9 H 3.711643 4.330959 2.479748 0.000000 10 H 3.287234 4.128358 3.313072 2.513250 0.000000 11 H 2.183278 3.313065 4.128352 4.181851 2.318534 12 H 1.107139 2.479745 4.330963 4.818327 4.181854 13 H 2.180671 4.219934 4.890205 4.197589 2.922695 14 H 3.291452 4.890200 4.219940 2.525047 1.769663 15 C 3.371709 5.439889 5.439884 3.955089 4.345626 16 C 1.553766 3.268203 3.841439 3.513851 3.976452 17 C 2.543826 3.841426 3.268201 2.200607 3.493010 18 H 3.506218 5.658469 5.658455 4.072210 3.886875 19 H 2.217090 3.359102 4.210202 4.264387 4.972770 20 H 3.365738 4.210167 3.359084 2.514461 4.361231 21 H 4.343285 6.379182 6.379181 4.815125 5.406380 22 O 3.492083 5.172199 4.548873 2.798151 3.935113 23 O 2.482504 4.548875 5.172202 4.357437 4.566601 11 12 13 14 15 11 H 0.000000 12 H 2.513253 0.000000 13 H 1.769663 2.525045 0.000000 14 H 2.922698 4.197583 2.333563 0.000000 15 C 4.345644 3.955117 2.842108 2.842078 0.000000 16 C 3.493007 2.200607 2.778722 3.369827 2.353603 17 C 3.976457 3.513851 3.369846 2.778726 2.353600 18 H 3.886907 4.072261 2.276387 2.276332 1.099086 19 H 4.361229 2.514454 3.761852 4.460560 3.117781 20 H 4.972766 4.264373 4.460576 3.761864 3.117789 21 H 5.406394 4.815143 3.823921 3.823898 1.099431 22 O 4.566637 4.357457 3.479967 2.589650 1.438575 23 O 3.935094 2.798158 2.589623 3.479914 1.438575 16 17 18 19 20 16 C 0.000000 17 C 1.557486 0.000000 18 H 2.944169 2.944160 0.000000 19 H 1.106804 2.249323 3.879886 0.000000 20 H 2.249324 1.106805 3.879885 2.461942 0.000000 21 H 3.157695 3.157697 1.859760 3.666618 3.666636 22 O 2.385622 1.443802 2.082105 3.127621 2.020151 23 O 1.443803 2.385623 2.082105 2.020153 3.127638 21 22 23 21 H 0.000000 22 O 2.054587 0.000000 23 O 2.054588 2.315674 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949212 1.1847469 1.0820127 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1700315608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_exo_bernyTS_IRC_forward_trial1_pm6.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) = -0.113671547502 A.U. after 8 cycles NFock= 7 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 0.000009365 -0.000008634 -0.000001424 2 6 0.000010894 0.000010077 -0.000002246 3 6 -0.000001337 0.000001496 -0.000000615 4 6 -0.000004390 0.000000510 0.000000209 5 6 -0.000004483 -0.000000288 0.000000183 6 6 -0.000001552 -0.000001356 -0.000000447 7 1 -0.000009573 0.000008145 0.000005433 8 1 -0.000011353 -0.000009662 0.000006333 9 1 -0.000000163 -0.000001443 -0.000000029 10 1 -0.000000783 -0.000000202 -0.000000241 11 1 -0.000000726 0.000000179 -0.000000184 12 1 -0.000000175 0.000001309 -0.000000013 13 1 0.000000001 0.000000085 -0.000000221 14 1 0.000000076 -0.000000086 -0.000000257 15 6 0.000016696 -0.000000091 0.000017113 16 6 0.000000027 -0.000000495 -0.000003889 17 6 -0.000000013 0.000000537 -0.000003843 18 1 0.000004392 -0.000000021 0.000000907 19 1 0.000000169 0.000000042 -0.000000046 20 1 0.000000151 -0.000000036 -0.000000030 21 1 0.000000702 -0.000000001 0.000004351 22 8 -0.000003915 -0.000002918 -0.000010306 23 8 -0.000004009 0.000002852 -0.000010736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017113 RMS 0.000005114 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 = 0.0000425340 Magnitude of analytic gradient = 0.0000424793 Magnitude of difference = 0.0000003268 Angle between gradients (degrees)= 0.4343 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 73 Maximum DWI gradient std dev = 0.910157128 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 2.034251 -0.671010 -0.667499 2 6 0 2.034259 0.671033 -0.667446 3 6 0 0.815574 1.302368 -0.019531 4 6 0 0.737922 0.772013 1.435590 5 6 0 0.737919 -0.772139 1.435532 6 6 0 0.815561 -1.302383 -0.019631 7 1 0 2.808702 -1.308291 -1.063085 8 1 0 2.808719 1.308337 -1.062982 9 1 0 0.840944 2.409152 -0.030952 10 1 0 1.593348 1.159181 2.015478 11 1 0 1.593346 -1.159355 2.015387 12 1 0 0.840921 -2.409165 -0.031137 13 1 0 -0.173675 -1.166857 1.919019 14 1 0 -0.173671 1.166699 1.919103 15 6 0 -2.267215 0.000013 0.391465 16 6 0 -0.407284 -0.778712 -0.822506 17 6 0 -0.407270 0.778772 -0.822458 18 1 0 -2.077118 -0.000012 1.473983 19 1 0 -0.460433 -1.230907 -1.831322 20 1 0 -0.460394 1.231031 -1.831246 21 1 0 -3.326246 0.000025 0.096171 22 8 0 -1.655805 1.157867 -0.204387 23 8 0 -1.655816 -1.157823 -0.204435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342043 0.000000 3 C 2.408164 1.517752 0.000000 4 C 2.861078 2.472539 1.550705 0.000000 5 C 2.472538 2.861077 2.535117 1.544152 0.000000 6 C 1.517752 2.408165 2.604751 2.535116 1.550705 7 H 1.078142 2.161947 3.446318 3.854760 3.289178 8 H 2.161949 1.078143 2.249767 3.289180 3.854759 9 H 3.364011 2.202313 1.107133 2.200360 3.504540 10 H 3.277554 2.762386 2.183277 1.103595 2.190455 11 H 2.762382 3.277547 3.287233 2.190455 1.103595 12 H 2.202312 3.364011 3.711638 3.504539 2.200360 13 H 3.436695 3.865567 3.291453 2.196345 1.104792 14 H 3.865566 3.436696 2.180669 1.104792 2.196344 15 C 4.480434 4.480429 3.371741 3.273688 3.273702 16 C 2.448820 2.843754 2.543825 2.969048 2.531851 17 C 2.843748 2.448816 1.553766 2.531855 2.969057 18 H 4.683967 4.683956 3.506344 2.919238 2.919263 19 H 2.809166 3.345963 3.365748 4.015029 3.509822 20 H 3.345940 2.809149 2.217091 3.509826 4.015032 21 H 5.456043 5.456040 4.343289 4.348272 4.348283 22 O 4.144366 3.750733 2.482492 2.927172 3.484849 23 O 3.750734 4.144363 3.492061 3.484814 2.927151 6 7 8 9 10 6 C 0.000000 7 H 2.249766 0.000000 8 H 3.446320 2.616628 0.000000 9 H 3.711638 4.330906 2.479721 0.000000 10 H 3.287235 4.128324 3.313048 2.513248 0.000000 11 H 2.183278 3.313044 4.128315 4.181848 2.318536 12 H 1.107133 2.479719 4.330907 4.818317 4.181851 13 H 2.180668 4.219895 4.890152 4.197580 2.922692 14 H 3.291448 4.890150 4.219898 2.525044 1.769662 15 C 3.371756 5.439882 5.439875 3.955129 4.345692 16 C 1.553766 3.268165 3.841390 3.513845 3.976445 17 C 2.543825 3.841381 3.268161 2.200604 3.493002 18 H 3.506372 5.658583 5.658567 4.072344 3.887064 19 H 2.217091 3.359081 4.210162 4.264381 4.972767 20 H 3.365738 4.210132 3.359063 2.514460 4.361227 21 H 4.343298 6.379119 6.379115 4.815135 5.406458 22 O 3.492078 5.172148 4.548824 2.798133 3.935073 23 O 2.482489 4.548828 5.172148 4.357432 4.566573 11 12 13 14 15 11 H 0.000000 12 H 2.513251 0.000000 13 H 1.769662 2.525043 0.000000 14 H 2.922695 4.197575 2.333556 0.000000 15 C 4.345709 3.955154 2.842168 2.842140 0.000000 16 C 3.492999 2.200604 2.778702 3.369810 2.353611 17 C 3.976450 3.513845 3.369826 2.778707 2.353609 18 H 3.887094 4.072390 2.276551 2.276501 1.099082 19 H 4.361226 2.514454 3.761833 4.460541 3.117757 20 H 4.972763 4.264369 4.460556 3.761843 3.117765 21 H 5.406471 4.815151 3.824015 3.823994 1.099429 22 O 4.566606 4.357450 3.479929 2.589596 1.438572 23 O 3.935056 2.798139 2.589571 3.479880 1.438572 16 17 18 19 20 16 C 0.000000 17 C 1.557484 0.000000 18 H 2.944246 2.944239 0.000000 19 H 1.106803 2.249320 3.879925 0.000000 20 H 2.249321 1.106804 3.879923 2.461938 0.000000 21 H 3.157647 3.157649 1.859754 3.666511 3.666527 22 O 2.385626 1.443802 2.082094 3.127630 2.020156 23 O 1.443803 2.385627 2.082093 2.020158 3.127646 21 22 23 21 H 0.000000 22 O 2.054582 0.000000 23 O 2.054583 2.315689 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949308 1.1847443 1.0820057 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1701165221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_exo_bernyTS_IRC_forward_trial1_pm6.chk" B after Tr= -0.000008 0.000000 -0.000009 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) = -0.113671538113 A.U. after 7 cycles NFock= 6 Conv=0.26D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010480 0.000009406 0.000008734 2 6 -0.000010068 -0.000009081 0.000008462 3 6 -0.000002462 -0.000001490 0.000000067 4 6 -0.000004092 -0.000000260 -0.000000700 5 6 -0.000004169 0.000000397 -0.000000649 6 6 -0.000002564 0.000001551 0.000000175 7 1 0.000010771 -0.000009013 -0.000004941 8 1 0.000010308 0.000008606 -0.000004705 9 1 -0.000000159 0.000001354 -0.000000002 10 1 0.000000045 0.000000151 0.000000321 11 1 0.000000023 -0.000000138 0.000000323 12 1 -0.000000169 -0.000001386 0.000000013 13 1 -0.000000720 -0.000000258 0.000000186 14 1 -0.000000719 0.000000285 0.000000188 15 6 0.000017254 -0.000000101 0.000018203 16 6 0.000000403 -0.000000129 -0.000003341 17 6 0.000000381 0.000000155 -0.000003293 18 1 0.000005068 -0.000000021 0.000002782 19 1 0.000000172 -0.000000184 -0.000000488 20 1 0.000000156 0.000000191 -0.000000481 21 1 -0.000001335 -0.000000006 0.000004396 22 8 -0.000003776 -0.000002035 -0.000012436 23 8 -0.000003870 0.000002006 -0.000012813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018203 RMS 0.000005484 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 = 0.0000450894 Magnitude of analytic gradient = 0.0000455498 Magnitude of difference = 0.0000032659 Angle between gradients (degrees)= 4.0887 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 73 Maximum DWI gradient std dev = 0.904073929 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 2.034251 -0.671010 -0.667498 2 6 0 2.034258 0.671032 -0.667444 3 6 0 0.815573 1.302368 -0.019531 4 6 0 0.737921 0.772013 1.435590 5 6 0 0.737918 -0.772139 1.435532 6 6 0 0.815560 -1.302382 -0.019631 7 1 0 2.808697 -1.308285 -1.063077 8 1 0 2.808733 1.308348 -1.062983 9 1 0 0.840943 2.409153 -0.030952 10 1 0 1.593347 1.159181 2.015478 11 1 0 1.593345 -1.159355 2.015387 12 1 0 0.840920 -2.409165 -0.031137 13 1 0 -0.173676 -1.166858 1.919019 14 1 0 -0.173673 1.166699 1.919103 15 6 0 -2.267207 0.000013 0.391477 16 6 0 -0.407284 -0.778712 -0.822508 17 6 0 -0.407269 0.778772 -0.822459 18 1 0 -2.077083 -0.000012 1.473994 19 1 0 -0.460431 -1.230908 -1.831323 20 1 0 -0.460392 1.231031 -1.831248 21 1 0 -3.326247 0.000024 0.096207 22 8 0 -1.655807 1.157866 -0.204394 23 8 0 -1.655818 -1.157822 -0.204442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342042 0.000000 3 C 2.408165 1.517751 0.000000 4 C 2.861078 2.472537 1.550705 0.000000 5 C 2.472538 2.861075 2.535117 1.544152 0.000000 6 C 1.517752 2.408164 2.604750 2.535116 1.550705 7 H 1.078132 2.161939 3.446308 3.854749 3.289168 8 H 2.161964 1.078162 2.249781 3.289192 3.854773 9 H 3.364012 2.202314 1.107135 2.200361 3.504541 10 H 3.277553 2.762384 2.183277 1.103596 2.190455 11 H 2.762381 3.277545 3.287233 2.190456 1.103596 12 H 2.202312 3.364009 3.711638 3.504539 2.200360 13 H 3.436696 3.865566 3.291454 2.196345 1.104792 14 H 3.865567 3.436695 2.180669 1.104792 2.196345 15 C 4.480428 4.480422 3.371733 3.273675 3.273689 16 C 2.448820 2.843753 2.543825 2.969049 2.531852 17 C 2.843748 2.448815 1.553766 2.531856 2.969058 18 H 4.683940 4.683928 3.506318 2.919202 2.919227 19 H 2.809166 3.345962 3.365748 4.015030 3.509822 20 H 3.345941 2.809149 2.217091 3.509826 4.015033 21 H 5.456050 5.456045 4.343290 4.348261 4.348271 22 O 4.144368 3.750734 2.482494 2.927177 3.484852 23 O 3.750736 4.144362 3.492062 3.484818 2.927155 6 7 8 9 10 6 C 0.000000 7 H 2.249758 0.000000 8 H 3.446336 2.616633 0.000000 9 H 3.711639 4.330899 2.479729 0.000000 10 H 3.287235 4.128313 3.313056 2.513249 0.000000 11 H 2.183278 3.313035 4.128327 4.181849 2.318536 12 H 1.107133 2.479714 4.330923 4.818318 4.181851 13 H 2.180669 4.219887 4.890168 4.197582 2.922693 14 H 3.291449 4.890141 4.219911 2.525045 1.769662 15 C 3.371749 5.439868 5.439885 3.955123 4.345679 16 C 1.553766 3.268158 3.841407 3.513846 3.976446 17 C 2.543825 3.841373 3.268176 2.200605 3.493003 18 H 3.506347 5.658547 5.658556 4.072323 3.887028 19 H 2.217091 3.359076 4.210178 4.264382 4.972767 20 H 3.365738 4.210125 3.359075 2.514460 4.361228 21 H 4.343299 6.379119 6.379139 4.815137 5.406445 22 O 3.492079 5.172140 4.548839 2.798136 3.935078 23 O 2.482491 4.548823 5.172166 4.357433 4.566577 11 12 13 14 15 11 H 0.000000 12 H 2.513251 0.000000 13 H 1.769663 2.525043 0.000000 14 H 2.922696 4.197576 2.333557 0.000000 15 C 4.345696 3.955147 2.842155 2.842127 0.000000 16 C 3.493000 2.200603 2.778705 3.369812 2.353611 17 C 3.976451 3.513845 3.369829 2.778709 2.353609 18 H 3.887059 4.072368 2.276518 2.276468 1.099086 19 H 4.361226 2.514453 3.761835 4.460544 3.117762 20 H 4.972764 4.264368 4.460558 3.761846 3.117770 21 H 5.406459 4.815152 3.823998 3.823978 1.099432 22 O 4.566610 4.357450 3.479934 2.589603 1.438574 23 O 3.935061 2.798141 2.589578 3.479885 1.438574 16 17 18 19 20 16 C 0.000000 17 C 1.557484 0.000000 18 H 2.944236 2.944228 0.000000 19 H 1.106803 2.249321 3.879922 0.000000 20 H 2.249321 1.106804 3.879921 2.461939 0.000000 21 H 3.157660 3.157662 1.859760 3.666534 3.666550 22 O 2.385626 1.443802 2.082100 3.127629 2.020155 23 O 1.443803 2.385626 2.082099 2.020157 3.127644 21 22 23 21 H 0.000000 22 O 2.054587 0.000000 23 O 2.054588 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): 1.9949294 1.1847449 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 389.1701084049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_exo_bernyTS_IRC_forward_trial1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671539945 A.U. after 6 cycles NFock= 5 Conv=0.27D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013335 0.000012546 0.000010251 2 6 -0.000004047 -0.000003195 0.000005471 3 6 -0.000001970 -0.000000901 -0.000000164 4 6 -0.000004050 -0.000000158 -0.000000473 5 6 -0.000004148 0.000000205 -0.000000361 6 6 -0.000002947 0.000001575 0.000000454 7 1 0.000014472 -0.000012145 -0.000006921 8 1 0.000003463 0.000002854 -0.000001293 9 1 -0.000000155 0.000000744 -0.000000004 10 1 -0.000000099 0.000000086 0.000000224 11 1 -0.000000215 -0.000000035 0.000000163 12 1 -0.000000173 -0.000001548 0.000000017 13 1 -0.000000481 -0.000000144 0.000000053 14 1 -0.000000615 0.000000225 0.000000133 15 6 0.000017153 -0.000000094 0.000017953 16 6 0.000000256 -0.000000126 -0.000003403 17 6 0.000000154 0.000000187 -0.000003396 18 1 0.000004745 -0.000000016 0.000000733 19 1 0.000000187 -0.000000165 -0.000000501 20 1 0.000000173 0.000000151 -0.000000442 21 1 0.000000756 -0.000000001 0.000004756 22 8 -0.000004512 -0.000003088 -0.000011433 23 8 -0.000004611 0.000003040 -0.000011816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017953 RMS 0.000005377 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 = 0.0000447501 Magnitude of analytic gradient = 0.0000446631 Magnitude of difference = 0.0000005130 Angle between gradients (degrees)= 0.6479 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 73 Maximum DWI gradient std dev = 0.905164275 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 2.034248 -0.671007 -0.667495 2 6 0 2.034256 0.671030 -0.667443 3 6 0 0.815573 1.302368 -0.019531 4 6 0 0.737921 0.772013 1.435590 5 6 0 0.737918 -0.772139 1.435532 6 6 0 0.815560 -1.302382 -0.019630 7 1 0 2.808740 -1.308321 -1.063098 8 1 0 2.808760 1.308370 -1.062997 9 1 0 0.840944 2.409157 -0.030952 10 1 0 1.593348 1.159182 2.015480 11 1 0 1.593346 -1.159355 2.015389 12 1 0 0.840920 -2.409170 -0.031137 13 1 0 -0.173677 -1.166858 1.919020 14 1 0 -0.173674 1.166700 1.919104 15 6 0 -2.267210 0.000013 0.391473 16 6 0 -0.407283 -0.778712 -0.822507 17 6 0 -0.407269 0.778772 -0.822459 18 1 0 -2.077097 -0.000012 1.473991 19 1 0 -0.460431 -1.230908 -1.831323 20 1 0 -0.460392 1.231031 -1.831248 21 1 0 -3.326248 0.000024 0.096193 22 8 0 -1.655806 1.157866 -0.204392 23 8 0 -1.655817 -1.157822 -0.204440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342037 0.000000 3 C 2.408160 1.517750 0.000000 4 C 2.861073 2.472535 1.550704 0.000000 5 C 2.472534 2.861072 2.535117 1.544152 0.000000 6 C 1.517750 2.408160 2.604750 2.535115 1.550704 7 H 1.078197 2.161990 3.446366 3.854805 3.289217 8 H 2.161995 1.078203 2.249811 3.289224 3.854809 9 H 3.364012 2.202317 1.107139 2.200364 3.504544 10 H 3.277551 2.762384 2.183279 1.103597 2.190456 11 H 2.762380 3.277544 3.287234 2.190457 1.103597 12 H 2.202316 3.364011 3.711643 3.504543 2.200364 13 H 3.436694 3.865565 3.291454 2.196346 1.104794 14 H 3.865564 3.436694 2.180670 1.104794 2.196346 15 C 4.480427 4.480421 3.371736 3.273680 3.273694 16 C 2.448817 2.843750 2.543824 2.969048 2.531851 17 C 2.843744 2.448813 1.553766 2.531855 2.969057 18 H 4.683947 4.683936 3.506329 2.919216 2.919241 19 H 2.809166 3.345960 3.365748 4.015030 3.509823 20 H 3.345938 2.809148 2.217091 3.509827 4.015033 21 H 5.456044 5.456041 4.343290 4.348266 4.348276 22 O 4.144363 3.750731 2.482492 2.927175 3.484851 23 O 3.750732 4.144359 3.492061 3.484816 2.927153 6 7 8 9 10 6 C 0.000000 7 H 2.249806 0.000000 8 H 3.446373 2.616691 0.000000 9 H 3.711643 4.330957 2.479748 0.000000 10 H 3.287236 4.128364 3.313081 2.513252 0.000000 11 H 2.183279 3.313073 4.128360 4.181853 2.318537 12 H 1.107139 2.479744 4.330962 4.818327 4.181856 13 H 2.180670 4.219935 4.890206 4.197586 2.922695 14 H 3.291449 4.890199 4.219942 2.525048 1.769664 15 C 3.371752 5.439925 5.439922 3.955128 4.345685 16 C 1.553766 3.268207 3.841443 3.513850 3.976447 17 C 2.543825 3.841429 3.268207 2.200608 3.493004 18 H 3.506357 5.658613 5.658601 4.072334 3.887044 19 H 2.217092 3.359114 4.210210 4.264386 4.972769 20 H 3.365739 4.210177 3.359098 2.514462 4.361230 21 H 4.343299 6.379169 6.379170 4.815139 5.406453 22 O 3.492078 5.172198 4.548868 2.798137 3.935077 23 O 2.482490 4.548869 5.172202 4.357436 4.566577 11 12 13 14 15 11 H 0.000000 12 H 2.513254 0.000000 13 H 1.769665 2.525046 0.000000 14 H 2.922698 4.197581 2.333558 0.000000 15 C 4.345702 3.955153 2.842159 2.842131 0.000000 16 C 3.493001 2.200607 2.778704 3.369812 2.353611 17 C 3.976452 3.513850 3.369828 2.778708 2.353609 18 H 3.887073 4.072380 2.276530 2.276480 1.099086 19 H 4.361228 2.514456 3.761835 4.460545 3.117761 20 H 4.972766 4.264373 4.460559 3.761846 3.117769 21 H 5.406466 4.815155 3.824005 3.823984 1.099432 22 O 4.566610 4.357454 3.479932 2.589600 1.438574 23 O 3.935060 2.798142 2.589575 3.479883 1.438574 16 17 18 19 20 16 C 0.000000 17 C 1.557484 0.000000 18 H 2.944241 2.944233 0.000000 19 H 1.106804 2.249321 3.879925 0.000000 20 H 2.249322 1.106805 3.879923 2.461939 0.000000 21 H 3.157656 3.157658 1.859759 3.666526 3.666543 22 O 2.385626 1.443802 2.082099 3.127630 2.020156 23 O 1.443803 2.385627 2.082098 2.020158 3.127645 21 22 23 21 H 0.000000 22 O 2.054586 0.000000 23 O 2.054587 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): 1.9949290 1.1847442 1.0820059 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1698369488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_exo_bernyTS_IRC_forward_trial1_pm6.chk" B after Tr= 0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671539272 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 0.000008906 -0.000008227 -0.000001138 2 6 0.000010938 0.000010194 -0.000002230 3 6 -0.000001323 0.000001503 -0.000000406 4 6 -0.000004239 0.000000505 0.000000462 5 6 -0.000004324 -0.000000387 0.000000534 6 6 -0.000001576 -0.000001330 -0.000000192 7 1 -0.000009133 0.000007749 0.000005146 8 1 -0.000011505 -0.000009777 0.000006395 9 1 -0.000000165 -0.000001468 -0.000000010 10 1 -0.000000802 -0.000000221 -0.000000261 11 1 -0.000000850 0.000000247 -0.000000276 12 1 -0.000000175 0.000001298 0.000000007 13 1 0.000000183 0.000000139 -0.000000267 14 1 0.000000148 -0.000000098 -0.000000248 15 6 0.000017128 -0.000000086 0.000017947 16 6 0.000000162 -0.000000464 -0.000003795 17 6 0.000000120 0.000000498 -0.000003756 18 1 0.000004835 -0.000000017 0.000001086 19 1 0.000000195 0.000000033 -0.000000052 20 1 0.000000182 -0.000000029 -0.000000033 21 1 0.000000446 -0.000000002 0.000004746 22 8 -0.000004531 -0.000002893 -0.000011639 23 8 -0.000004619 0.000002834 -0.000012021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017947 RMS 0.000005244 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 = 0.0000434986 Magnitude of analytic gradient = 0.0000435602 Magnitude of difference = 0.0000002381 Angle between gradients (degrees)= 0.3027 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 73 Maximum DWI gradient std dev = 0.904758316 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 2.034248 -0.671007 -0.667497 2 6 0 2.034256 0.671030 -0.667444 3 6 0 0.815573 1.302368 -0.019531 4 6 0 0.737922 0.772013 1.435590 5 6 0 0.737919 -0.772139 1.435532 6 6 0 0.815560 -1.302382 -0.019630 7 1 0 2.808741 -1.308323 -1.063103 8 1 0 2.808756 1.308368 -1.062999 9 1 0 0.840944 2.409157 -0.030952 10 1 0 1.593349 1.159182 2.015479 11 1 0 1.593347 -1.159355 2.015388 12 1 0 0.840920 -2.409170 -0.031137 13 1 0 -0.173676 -1.166858 1.919020 14 1 0 -0.173673 1.166699 1.919104 15 6 0 -2.267211 0.000013 0.391472 16 6 0 -0.407284 -0.778712 -0.822506 17 6 0 -0.407269 0.778772 -0.822458 18 1 0 -2.077100 -0.000011 1.473991 19 1 0 -0.460432 -1.230908 -1.831323 20 1 0 -0.460392 1.231031 -1.831247 21 1 0 -3.326248 0.000025 0.096190 22 8 0 -1.655806 1.157866 -0.204391 23 8 0 -1.655817 -1.157822 -0.204439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342037 0.000000 3 C 2.408160 1.517750 0.000000 4 C 2.861074 2.472535 1.550704 0.000000 5 C 2.472535 2.861072 2.535117 1.544152 0.000000 6 C 1.517750 2.408161 2.604750 2.535115 1.550704 7 H 1.078200 2.161993 3.446370 3.854810 3.289221 8 H 2.161992 1.078200 2.249809 3.289222 3.854807 9 H 3.364011 2.202317 1.107139 2.200363 3.504544 10 H 3.277552 2.762384 2.183279 1.103597 2.190456 11 H 2.762381 3.277544 3.287234 2.190457 1.103597 12 H 2.202316 3.364011 3.711643 3.504543 2.200364 13 H 3.436694 3.865565 3.291454 2.196346 1.104794 14 H 3.865564 3.436694 2.180670 1.104793 2.196346 15 C 4.480428 4.480423 3.371737 3.273682 3.273696 16 C 2.448817 2.843750 2.543824 2.969048 2.531851 17 C 2.843743 2.448812 1.553766 2.531855 2.969057 18 H 4.683950 4.683940 3.506332 2.919220 2.919246 19 H 2.809165 3.345960 3.365749 4.015030 3.509823 20 H 3.345937 2.809147 2.217091 3.509827 4.015033 21 H 5.456044 5.456042 4.343291 4.348269 4.348279 22 O 4.144363 3.750731 2.482493 2.927175 3.484851 23 O 3.750732 4.144359 3.492062 3.484816 2.927153 6 7 8 9 10 6 C 0.000000 7 H 2.249809 0.000000 8 H 3.446370 2.616692 0.000000 9 H 3.711643 4.330960 2.479746 0.000000 10 H 3.287236 4.128369 3.313080 2.513251 0.000000 11 H 2.183279 3.313077 4.128359 4.181853 2.318537 12 H 1.107139 2.479745 4.330960 4.818327 4.181857 13 H 2.180669 4.219939 4.890203 4.197586 2.922695 14 H 3.291449 4.890204 4.219940 2.525048 1.769664 15 C 3.371753 5.439928 5.439919 3.955129 4.345688 16 C 1.553766 3.268209 3.841439 3.513849 3.976447 17 C 2.543825 3.841431 3.268203 2.200607 3.493004 18 H 3.506360 5.658619 5.658601 4.072337 3.887048 19 H 2.217092 3.359114 4.210206 4.264385 4.972769 20 H 3.365738 4.210178 3.359094 2.514462 4.361230 21 H 4.343300 6.379171 6.379166 4.815140 5.406455 22 O 3.492078 5.172200 4.548865 2.798137 3.935078 23 O 2.482490 4.548871 5.172198 4.357436 4.566577 11 12 13 14 15 11 H 0.000000 12 H 2.513254 0.000000 13 H 1.769665 2.525046 0.000000 14 H 2.922698 4.197581 2.333558 0.000000 15 C 4.345705 3.955154 2.842161 2.842133 0.000000 16 C 3.493001 2.200608 2.778704 3.369812 2.353611 17 C 3.976452 3.513850 3.369828 2.778708 2.353609 18 H 3.887078 4.072383 2.276534 2.276483 1.099086 19 H 4.361228 2.514456 3.761835 4.460544 3.117761 20 H 4.972765 4.264373 4.460559 3.761846 3.117769 21 H 5.406469 4.815156 3.824008 3.823987 1.099432 22 O 4.566611 4.357455 3.479932 2.589600 1.438574 23 O 3.935060 2.798143 2.589575 3.479883 1.438574 16 17 18 19 20 16 C 0.000000 17 C 1.557484 0.000000 18 H 2.944242 2.944235 0.000000 19 H 1.106804 2.249321 3.879925 0.000000 20 H 2.249322 1.106805 3.879924 2.461939 0.000000 21 H 3.157655 3.157657 1.859760 3.666525 3.666541 22 O 2.385626 1.443802 2.082099 3.127630 2.020156 23 O 1.443803 2.385627 2.082098 2.020158 3.127646 21 22 23 21 H 0.000000 22 O 2.054586 0.000000 23 O 2.054587 2.315689 0.000000 Symmetry turned off 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 1.1847440 1.0820056 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1698201440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_exo_bernyTS_IRC_forward_trial1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671539052 A.U. after 4 cycles NFock= 3 Conv=0.82D-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 0.000010064 -0.000009420 -0.000001782 2 6 0.000009836 0.000009106 -0.000001751 3 6 -0.000001448 0.000001424 -0.000000354 4 6 -0.000004247 0.000000475 0.000000408 5 6 -0.000004326 -0.000000358 0.000000485 6 6 -0.000001483 -0.000001412 -0.000000274 7 1 -0.000010484 0.000008922 0.000005938 8 1 -0.000010199 -0.000008697 0.000005785 9 1 -0.000000166 -0.000001364 -0.000000009 10 1 -0.000000757 -0.000000204 -0.000000231 11 1 -0.000000801 0.000000225 -0.000000243 12 1 -0.000000176 0.000001391 0.000000006 13 1 0.000000128 0.000000117 -0.000000241 14 1 0.000000111 -0.000000082 -0.000000228 15 6 0.000017156 -0.000000078 0.000017981 16 6 0.000000131 -0.000000465 -0.000003820 17 6 0.000000106 0.000000496 -0.000003770 18 1 0.000004825 -0.000000018 0.000001000 19 1 0.000000203 0.000000038 -0.000000050 20 1 0.000000185 -0.000000030 -0.000000044 21 1 0.000000538 -0.000000001 0.000004768 22 8 -0.000004555 -0.000002946 -0.000011589 23 8 -0.000004642 0.000002881 -0.000011986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017981 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 = 0.0000435604 Magnitude of analytic gradient = 0.0000435531 Magnitude of difference = 0.0000000477 Angle between gradients (degrees)= 0.0620 Pt 20 Step number 6 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000369 at pt 73 Maximum DWI gradient std dev = 0.904661181 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 2.034248 -0.671007 -0.667497 2 6 0 2.034256 0.671030 -0.667444 3 6 0 0.815573 1.302368 -0.019531 4 6 0 0.737922 0.772013 1.435590 5 6 0 0.737919 -0.772139 1.435532 6 6 0 0.815560 -1.302382 -0.019630 7 1 0 2.808743 -1.308325 -1.063104 8 1 0 2.808754 1.308366 -1.062998 9 1 0 0.840944 2.409156 -0.030952 10 1 0 1.593349 1.159182 2.015479 11 1 0 1.593347 -1.159355 2.015388 12 1 0 0.840920 -2.409171 -0.031137 13 1 0 -0.173676 -1.166858 1.919020 14 1 0 -0.173673 1.166700 1.919104 15 6 0 -2.267212 0.000013 0.391471 16 6 0 -0.407284 -0.778712 -0.822506 17 6 0 -0.407269 0.778772 -0.822458 18 1 0 -2.077103 -0.000012 1.473990 19 1 0 -0.460432 -1.230908 -1.831323 20 1 0 -0.460392 1.231031 -1.831247 21 1 0 -3.326249 0.000024 0.096187 22 8 0 -1.655806 1.157866 -0.204390 23 8 0 -1.655817 -1.157822 -0.204438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342037 0.000000 3 C 2.408160 1.517750 0.000000 4 C 2.861073 2.472536 1.550704 0.000000 5 C 2.472534 2.861073 2.535117 1.544152 0.000000 6 C 1.517750 2.408161 2.604750 2.535115 1.550704 7 H 1.078204 2.161996 3.446373 3.854812 3.289224 8 H 2.161989 1.078196 2.249806 3.289219 3.854804 9 H 3.364011 2.202317 1.107138 2.200363 3.504544 10 H 3.277551 2.762385 2.183279 1.103597 2.190456 11 H 2.762381 3.277545 3.287234 2.190457 1.103597 12 H 2.202316 3.364012 3.711643 3.504544 2.200364 13 H 3.436694 3.865565 3.291454 2.196346 1.104794 14 H 3.865564 3.436695 2.180670 1.104794 2.196346 15 C 4.480428 4.480423 3.371738 3.273683 3.273697 16 C 2.448817 2.843750 2.543824 2.969048 2.531851 17 C 2.843743 2.448813 1.553766 2.531855 2.969057 18 H 4.683952 4.683942 3.506334 2.919223 2.919248 19 H 2.809165 3.345960 3.365748 4.015030 3.509823 20 H 3.345937 2.809148 2.217091 3.509827 4.015033 21 H 5.456044 5.456042 4.343291 4.348270 4.348280 22 O 4.144362 3.750731 2.482492 2.927175 3.484851 23 O 3.750731 4.144359 3.492062 3.484816 2.927153 6 7 8 9 10 6 C 0.000000 7 H 2.249811 0.000000 8 H 3.446367 2.616691 0.000000 9 H 3.711643 4.330963 2.479745 0.000000 10 H 3.287236 4.128371 3.313078 2.513251 0.000000 11 H 2.183279 3.313079 4.128356 4.181853 2.318537 12 H 1.107139 2.479747 4.330957 4.818327 4.181857 13 H 2.180669 4.219941 4.890200 4.197585 2.922695 14 H 3.291449 4.890206 4.219937 2.525048 1.769665 15 C 3.371753 5.439932 5.439917 3.955129 4.345689 16 C 1.553766 3.268211 3.841436 3.513849 3.976447 17 C 2.543825 3.841434 3.268200 2.200607 3.493004 18 H 3.506362 5.658624 5.658600 4.072338 3.887050 19 H 2.217092 3.359116 4.210203 4.264385 4.972769 20 H 3.365738 4.210181 3.359093 2.514462 4.361230 21 H 4.343300 6.379174 6.379163 4.815140 5.406457 22 O 3.492078 5.172203 4.548862 2.798136 3.935077 23 O 2.482490 4.548873 5.172195 4.357436 4.566577 11 12 13 14 15 11 H 0.000000 12 H 2.513254 0.000000 13 H 1.769665 2.525046 0.000000 14 H 2.922698 4.197581 2.333558 0.000000 15 C 4.345706 3.955155 2.842162 2.842134 0.000000 16 C 3.493001 2.200608 2.778704 3.369812 2.353611 17 C 3.976452 3.513850 3.369828 2.778708 2.353609 18 H 3.887080 4.072385 2.276536 2.276486 1.099086 19 H 4.361228 2.514456 3.761835 4.460544 3.117761 20 H 4.972765 4.264373 4.460559 3.761846 3.117769 21 H 5.406470 4.815156 3.824009 3.823989 1.099432 22 O 4.566610 4.357455 3.479932 2.589600 1.438574 23 O 3.935060 2.798142 2.589575 3.479883 1.438574 16 17 18 19 20 16 C 0.000000 17 C 1.557484 0.000000 18 H 2.944243 2.944236 0.000000 19 H 1.106804 2.249321 3.879926 0.000000 20 H 2.249321 1.106805 3.879925 2.461939 0.000000 21 H 3.157655 3.157657 1.859760 3.666523 3.666540 22 O 2.385626 1.443802 2.082099 3.127630 2.020156 23 O 1.443803 2.385627 2.082098 2.020158 3.127646 21 22 23 21 H 0.000000 22 O 2.054586 0.000000 23 O 2.054587 2.315689 0.000000 Symmetry turned off 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 1.1847439 1.0820055 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1698163510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_exo_bernyTS_IRC_forward_trial1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671538928 A.U. after 4 cycles NFock= 3 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 0.000011017 -0.000010407 -0.000002284 2 6 0.000008696 0.000007950 -0.000001147 3 6 -0.000001544 0.000001347 -0.000000268 4 6 -0.000004252 0.000000537 0.000000478 5 6 -0.000004327 -0.000000334 0.000000474 6 6 -0.000001375 -0.000001473 -0.000000322 7 1 -0.000011648 0.000009896 0.000006519 8 1 -0.000008862 -0.000007564 0.000005083 9 1 -0.000000167 -0.000001273 -0.000000009 10 1 -0.000000833 -0.000000236 -0.000000281 11 1 -0.000000784 0.000000218 -0.000000232 12 1 -0.000000175 0.000001473 0.000000005 13 1 0.000000106 0.000000108 -0.000000227 14 1 0.000000188 -0.000000114 -0.000000269 15 6 0.000017170 -0.000000079 0.000017995 16 6 0.000000129 -0.000000468 -0.000003823 17 6 0.000000124 0.000000492 -0.000003763 18 1 0.000004832 -0.000000019 0.000001002 19 1 0.000000202 0.000000039 -0.000000044 20 1 0.000000184 -0.000000026 -0.000000050 21 1 0.000000538 -0.000000002 0.000004775 22 8 -0.000004567 -0.000002949 -0.000011610 23 8 -0.000004650 0.000002884 -0.000012005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017995 RMS 0.000005245 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 = 0.0000435592 Magnitude of analytic gradient = 0.0000435690 Magnitude of difference = 0.0000000432 Angle between gradients (degrees)= 0.0554 Pt 20 Step number 7 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000369 at pt 73 Maximum DWI gradient std dev = 0.904586841 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 2.034247 -0.671007 -0.667497 2 6 0 2.034256 0.671030 -0.667444 3 6 0 0.815573 1.302368 -0.019531 4 6 0 0.737922 0.772013 1.435590 5 6 0 0.737918 -0.772139 1.435532 6 6 0 0.815560 -1.302382 -0.019630 7 1 0 2.808743 -1.308325 -1.063104 8 1 0 2.808754 1.308367 -1.062997 9 1 0 0.840944 2.409156 -0.030952 10 1 0 1.593349 1.159182 2.015480 11 1 0 1.593347 -1.159355 2.015388 12 1 0 0.840920 -2.409171 -0.031137 13 1 0 -0.173676 -1.166859 1.919020 14 1 0 -0.173673 1.166700 1.919104 15 6 0 -2.267209 0.000013 0.391474 16 6 0 -0.407284 -0.778712 -0.822507 17 6 0 -0.407269 0.778772 -0.822458 18 1 0 -2.077093 -0.000012 1.473993 19 1 0 -0.460432 -1.230908 -1.831323 20 1 0 -0.460392 1.231031 -1.831248 21 1 0 -3.326248 0.000025 0.096197 22 8 0 -1.655806 1.157866 -0.204392 23 8 0 -1.655817 -1.157822 -0.204440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342037 0.000000 3 C 2.408160 1.517750 0.000000 4 C 2.861073 2.472535 1.550704 0.000000 5 C 2.472534 2.861072 2.535117 1.544152 0.000000 6 C 1.517750 2.408161 2.604750 2.535115 1.550704 7 H 1.078203 2.161995 3.446373 3.854812 3.289223 8 H 2.161990 1.078196 2.249806 3.289219 3.854804 9 H 3.364011 2.202317 1.107138 2.200363 3.504544 10 H 3.277551 2.762384 2.183279 1.103597 2.190456 11 H 2.762381 3.277544 3.287234 2.190457 1.103597 12 H 2.202316 3.364012 3.711643 3.504544 2.200364 13 H 3.436694 3.865565 3.291454 2.196346 1.104794 14 H 3.865564 3.436695 2.180670 1.104794 2.196346 15 C 4.480426 4.480421 3.371736 3.273679 3.273693 16 C 2.448817 2.843750 2.543824 2.969048 2.531851 17 C 2.843743 2.448813 1.553766 2.531855 2.969057 18 H 4.683944 4.683934 3.506326 2.919213 2.919238 19 H 2.809165 3.345961 3.365749 4.015030 3.509823 20 H 3.345937 2.809148 2.217091 3.509827 4.015033 21 H 5.456044 5.456042 4.343290 4.348265 4.348276 22 O 4.144362 3.750731 2.482493 2.927176 3.484851 23 O 3.750732 4.144359 3.492062 3.484817 2.927154 6 7 8 9 10 6 C 0.000000 7 H 2.249811 0.000000 8 H 3.446367 2.616691 0.000000 9 H 3.711643 4.330963 2.479745 0.000000 10 H 3.287236 4.128371 3.313078 2.513251 0.000000 11 H 2.183279 3.313079 4.128356 4.181853 2.318537 12 H 1.107139 2.479747 4.330957 4.818327 4.181857 13 H 2.180670 4.219941 4.890200 4.197586 2.922695 14 H 3.291449 4.890206 4.219938 2.525048 1.769665 15 C 3.371751 5.439929 5.439915 3.955127 4.345685 16 C 1.553766 3.268211 3.841436 3.513849 3.976447 17 C 2.543825 3.841434 3.268200 2.200607 3.493004 18 H 3.506354 5.658616 5.658593 4.072332 3.887041 19 H 2.217092 3.359115 4.210203 4.264385 4.972769 20 H 3.365738 4.210180 3.359093 2.514462 4.361230 21 H 4.343299 6.379174 6.379164 4.815139 5.406452 22 O 3.492078 5.172203 4.548863 2.798137 3.935078 23 O 2.482490 4.548873 5.172195 4.357436 4.566577 11 12 13 14 15 11 H 0.000000 12 H 2.513255 0.000000 13 H 1.769665 2.525046 0.000000 14 H 2.922698 4.197581 2.333558 0.000000 15 C 4.345702 3.955153 2.842158 2.842130 0.000000 16 C 3.493001 2.200608 2.778705 3.369812 2.353611 17 C 3.976452 3.513850 3.369829 2.778709 2.353609 18 H 3.887071 4.072378 2.276527 2.276477 1.099086 19 H 4.361228 2.514456 3.761835 4.460545 3.117762 20 H 4.972766 4.264374 4.460559 3.761846 3.117770 21 H 5.406465 4.815156 3.824004 3.823983 1.099432 22 O 4.566611 4.357455 3.479933 2.589601 1.438574 23 O 3.935061 2.798143 2.589576 3.479884 1.438574 16 17 18 19 20 16 C 0.000000 17 C 1.557484 0.000000 18 H 2.944240 2.944232 0.000000 19 H 1.106804 2.249321 3.879924 0.000000 20 H 2.249322 1.106805 3.879923 2.461939 0.000000 21 H 3.157657 3.157659 1.859760 3.666528 3.666545 22 O 2.385626 1.443802 2.082099 3.127630 2.020156 23 O 1.443803 2.385627 2.082099 2.020158 3.127645 21 22 23 21 H 0.000000 22 O 2.054586 0.000000 23 O 2.054587 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): 1.9949286 1.1847442 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 389.1698347153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_exo_bernyTS_IRC_forward_trial1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671539400 A.U. after 5 cycles NFock= 4 Conv=0.25D-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 0.000010936 -0.000010317 -0.000002248 2 6 0.000008818 0.000008076 -0.000001227 3 6 -0.000001534 0.000001357 -0.000000284 4 6 -0.000004233 0.000000514 0.000000465 5 6 -0.000004307 -0.000000386 0.000000538 6 6 -0.000001388 -0.000001477 -0.000000314 7 1 -0.000011538 0.000009809 0.000006476 8 1 -0.000009008 -0.000007687 0.000005159 9 1 -0.000000166 -0.000001283 -0.000000009 10 1 -0.000000814 -0.000000229 -0.000000271 11 1 -0.000000849 0.000000246 -0.000000275 12 1 -0.000000175 0.000001474 0.000000005 13 1 0.000000170 0.000000135 -0.000000261 14 1 0.000000170 -0.000000107 -0.000000259 15 6 0.000017108 -0.000000078 0.000017922 16 6 0.000000118 -0.000000468 -0.000003818 17 6 0.000000111 0.000000494 -0.000003760 18 1 0.000004805 -0.000000018 0.000000912 19 1 0.000000203 0.000000041 -0.000000044 20 1 0.000000186 -0.000000029 -0.000000049 21 1 0.000000625 -0.000000002 0.000004778 22 8 -0.000004576 -0.000002986 -0.000011517 23 8 -0.000004661 0.000002922 -0.000011918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017922 RMS 0.000005234 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 = 0.0000435093 Magnitude of analytic gradient = 0.0000434796 Magnitude of difference = 0.0000001325 Angle between gradients (degrees)= 0.1701 Pt 20 Step number 8 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000370 at pt 73 Maximum DWI gradient std dev = 0.904863802 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 2.034249 -0.671008 -0.667497 2 6 0 2.034259 0.671034 -0.667445 3 6 0 0.815573 1.302368 -0.019531 4 6 0 0.737921 0.772013 1.435590 5 6 0 0.737918 -0.772139 1.435532 6 6 0 0.815560 -1.302382 -0.019630 7 1 0 2.808722 -1.308308 -1.063093 8 1 0 2.808711 1.308330 -1.062975 9 1 0 0.840943 2.409151 -0.030952 10 1 0 1.593347 1.159181 2.015479 11 1 0 1.593345 -1.159355 2.015387 12 1 0 0.840920 -2.409167 -0.031137 13 1 0 -0.173676 -1.166858 1.919019 14 1 0 -0.173672 1.166699 1.919104 15 6 0 -2.267207 0.000013 0.391476 16 6 0 -0.407284 -0.778712 -0.822507 17 6 0 -0.407269 0.778772 -0.822459 18 1 0 -2.077087 -0.000012 1.473994 19 1 0 -0.460431 -1.230908 -1.831323 20 1 0 -0.460392 1.231031 -1.831247 21 1 0 -3.326247 0.000024 0.096203 22 8 0 -1.655807 1.157866 -0.204393 23 8 0 -1.655817 -1.157822 -0.204441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342042 0.000000 3 C 2.408162 1.517752 0.000000 4 C 2.861076 2.472539 1.550705 0.000000 5 C 2.472536 2.861077 2.535117 1.544152 0.000000 6 C 1.517751 2.408166 2.604750 2.535116 1.550704 7 H 1.078172 2.161972 3.446345 3.854785 3.289200 8 H 2.161938 1.078131 2.249757 3.289169 3.854747 9 H 3.364008 2.202312 1.107133 2.200359 3.504540 10 H 3.277552 2.762385 2.183277 1.103595 2.190455 11 H 2.762381 3.277547 3.287233 2.190456 1.103596 12 H 2.202314 3.364013 3.711640 3.504541 2.200361 13 H 3.436694 3.865569 3.291454 2.196345 1.104792 14 H 3.865565 3.436696 2.180669 1.104792 2.196345 15 C 4.480426 4.480424 3.371734 3.273676 3.273690 16 C 2.448818 2.843755 2.543825 2.969048 2.531852 17 C 2.843745 2.448816 1.553766 2.531856 2.969057 18 H 4.683941 4.683933 3.506322 2.919207 2.919231 19 H 2.809165 3.345964 3.365748 4.015030 3.509822 20 H 3.345938 2.809149 2.217091 3.509826 4.015032 21 H 5.456046 5.456046 4.343290 4.348262 4.348272 22 O 4.144365 3.750735 2.482493 2.927176 3.484851 23 O 3.750733 4.144364 3.492062 3.484817 2.927154 6 7 8 9 10 6 C 0.000000 7 H 2.249788 0.000000 8 H 3.446308 2.616638 0.000000 9 H 3.711638 4.330932 2.479715 0.000000 10 H 3.287235 4.128346 3.313039 2.513248 0.000000 11 H 2.183278 3.313060 4.128304 4.181848 2.318536 12 H 1.107135 2.479732 4.330898 4.818319 4.181852 13 H 2.180669 4.219917 4.890141 4.197581 2.922693 14 H 3.291448 4.890177 4.219889 2.525044 1.769662 15 C 3.371749 5.439902 5.439859 3.955123 4.345680 16 C 1.553766 3.268187 3.841379 3.513845 3.976445 17 C 2.543825 3.841407 3.268151 2.200604 3.493002 18 H 3.506349 5.658584 5.658532 4.072325 3.887032 19 H 2.217091 3.359097 4.210152 4.264381 4.972767 20 H 3.365738 4.210156 3.359055 2.514459 4.361228 21 H 4.343298 6.379149 6.379111 4.815136 5.406446 22 O 3.492078 5.172175 4.548815 2.798135 3.935077 23 O 2.482490 4.548851 5.172137 4.357432 4.566576 11 12 13 14 15 11 H 0.000000 12 H 2.513252 0.000000 13 H 1.769663 2.525044 0.000000 14 H 2.922696 4.197578 2.333557 0.000000 15 C 4.345697 3.955149 2.842155 2.842128 0.000000 16 C 3.493000 2.200605 2.778704 3.369812 2.353611 17 C 3.976451 3.513847 3.369828 2.778708 2.353609 18 H 3.887063 4.072372 2.276522 2.276472 1.099086 19 H 4.361227 2.514454 3.761834 4.460544 3.117762 20 H 4.972764 4.264370 4.460558 3.761845 3.117770 21 H 5.406460 4.815153 3.824000 3.823980 1.099432 22 O 4.566610 4.357452 3.479933 2.589602 1.438574 23 O 3.935060 2.798142 2.589577 3.479884 1.438574 16 17 18 19 20 16 C 0.000000 17 C 1.557484 0.000000 18 H 2.944238 2.944230 0.000000 19 H 1.106804 2.249321 3.879923 0.000000 20 H 2.249321 1.106804 3.879921 2.461939 0.000000 21 H 3.157658 3.157660 1.859760 3.666531 3.666547 22 O 2.385626 1.443802 2.082099 3.127629 2.020155 23 O 1.443803 2.385626 2.082099 2.020157 3.127644 21 22 23 21 H 0.000000 22 O 2.054586 0.000000 23 O 2.054587 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): 1.9949294 1.1847449 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 389.1700933020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_exo_bernyTS_IRC_forward_trial1_pm6.chk" B after Tr= -0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671539738 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 -0.000000858 -0.000000022 0.000003814 2 6 -0.000013485 -0.000012923 0.000010188 3 6 -0.000002962 -0.000001466 0.000000382 4 6 -0.000004083 -0.000000202 -0.000000563 5 6 -0.000004131 0.000000120 -0.000000218 6 6 -0.000001772 0.000000594 -0.000000185 7 1 -0.000000115 0.000000175 0.000000625 8 1 0.000014911 0.000012476 -0.000007082 9 1 -0.000000163 0.000001523 0.000000002 10 1 -0.000000022 0.000000121 0.000000272 11 1 -0.000000300 0.000000007 0.000000105 12 1 -0.000000164 -0.000000374 0.000000010 13 1 -0.000000432 -0.000000125 0.000000042 14 1 -0.000000625 0.000000235 0.000000133 15 6 0.000017131 -0.000000063 0.000017929 16 6 0.000000176 -0.000000181 -0.000003468 17 6 0.000000252 0.000000171 -0.000003360 18 1 0.000004793 -0.000000019 0.000000947 19 1 0.000000187 -0.000000128 -0.000000406 20 1 0.000000169 0.000000164 -0.000000467 21 1 0.000000507 -0.000000002 0.000004732 22 8 -0.000004470 -0.000002967 -0.000011514 23 8 -0.000004542 0.000002887 -0.000011917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017929 RMS 0.000005338 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 = 0.0000443545 Magnitude of analytic gradient = 0.0000443438 Magnitude of difference = 0.0000001435 Angle between gradients (degrees)= 0.1849 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 73 Maximum DWI gradient std dev = 0.905040764 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 2.034251 -0.671010 -0.667498 2 6 0 2.034259 0.671033 -0.667444 3 6 0 0.815573 1.302368 -0.019531 4 6 0 0.737921 0.772013 1.435591 5 6 0 0.737918 -0.772139 1.435532 6 6 0 0.815560 -1.302383 -0.019630 7 1 0 2.808704 -1.308291 -1.063082 8 1 0 2.808720 1.308337 -1.062976 9 1 0 0.840944 2.409152 -0.030952 10 1 0 1.593347 1.159181 2.015479 11 1 0 1.593344 -1.159355 2.015387 12 1 0 0.840920 -2.409165 -0.031137 13 1 0 -0.173675 -1.166858 1.919019 14 1 0 -0.173673 1.166699 1.919103 15 6 0 -2.267210 0.000013 0.391472 16 6 0 -0.407284 -0.778712 -0.822507 17 6 0 -0.407269 0.778772 -0.822459 18 1 0 -2.077097 -0.000011 1.473991 19 1 0 -0.460432 -1.230907 -1.831323 20 1 0 -0.460392 1.231031 -1.831247 21 1 0 -3.326248 0.000025 0.096193 22 8 0 -1.655806 1.157866 -0.204392 23 8 0 -1.655817 -1.157822 -0.204440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342043 0.000000 3 C 2.408164 1.517752 0.000000 4 C 2.861078 2.472538 1.550705 0.000000 5 C 2.472537 2.861076 2.535117 1.544152 0.000000 6 C 1.517752 2.408165 2.604750 2.535116 1.550705 7 H 1.078143 2.161948 3.446319 3.854760 3.289177 8 H 2.161948 1.078142 2.249766 3.289177 3.854756 9 H 3.364011 2.202313 1.107133 2.200360 3.504540 10 H 3.277554 2.762385 2.183277 1.103595 2.190455 11 H 2.762381 3.277546 3.287232 2.190455 1.103595 12 H 2.202312 3.364011 3.711638 3.504539 2.200360 13 H 3.436695 3.865567 3.291453 2.196345 1.104791 14 H 3.865566 3.436695 2.180669 1.104792 2.196345 15 C 4.480430 4.480426 3.371736 3.273680 3.273694 16 C 2.448820 2.843754 2.543825 2.969048 2.531852 17 C 2.843747 2.448816 1.553766 2.531856 2.969057 18 H 4.683951 4.683941 3.506329 2.919216 2.919242 19 H 2.809166 3.345964 3.365748 4.015029 3.509822 20 H 3.345940 2.809149 2.217091 3.509826 4.015032 21 H 5.456048 5.456045 4.343290 4.348266 4.348277 22 O 4.144367 3.750734 2.482493 2.927175 3.484851 23 O 3.750735 4.144363 3.492062 3.484816 2.927153 6 7 8 9 10 6 C 0.000000 7 H 2.249766 0.000000 8 H 3.446319 2.616628 0.000000 9 H 3.711638 4.330907 2.479720 0.000000 10 H 3.287235 4.128323 3.313045 2.513248 0.000000 11 H 2.183277 3.313042 4.128311 4.181847 2.318536 12 H 1.107133 2.479719 4.330906 4.818317 4.181851 13 H 2.180668 4.219895 4.890149 4.197580 2.922692 14 H 3.291448 4.890151 4.219896 2.525044 1.769661 15 C 3.371752 5.439880 5.439871 3.955125 4.345684 16 C 1.553766 3.268166 3.841390 3.513845 3.976445 17 C 2.543825 3.841382 3.268161 2.200604 3.493002 18 H 3.506357 5.658568 5.658550 4.072331 3.887042 19 H 2.217091 3.359082 4.210163 4.264381 4.972767 20 H 3.365738 4.210134 3.359064 2.514459 4.361227 21 H 4.343299 6.379125 6.379121 4.815137 5.406451 22 O 3.492078 5.172150 4.548824 2.798134 3.935076 23 O 2.482490 4.548830 5.172148 4.357432 4.566575 11 12 13 14 15 11 H 0.000000 12 H 2.513251 0.000000 13 H 1.769662 2.525043 0.000000 14 H 2.922695 4.197576 2.333557 0.000000 15 C 4.345701 3.955150 2.842160 2.842131 0.000000 16 C 3.492999 2.200604 2.778704 3.369811 2.353611 17 C 3.976450 3.513845 3.369828 2.778708 2.353609 18 H 3.887072 4.072378 2.276531 2.276480 1.099086 19 H 4.361226 2.514453 3.761833 4.460543 3.117761 20 H 4.972763 4.264368 4.460557 3.761844 3.117769 21 H 5.406464 4.815153 3.824006 3.823985 1.099432 22 O 4.566608 4.357450 3.479932 2.589600 1.438574 23 O 3.935058 2.798140 2.589575 3.479883 1.438574 16 17 18 19 20 16 C 0.000000 17 C 1.557484 0.000000 18 H 2.944241 2.944233 0.000000 19 H 1.106803 2.249320 3.879924 0.000000 20 H 2.249321 1.106804 3.879923 2.461938 0.000000 21 H 3.157656 3.157658 1.859759 3.666525 3.666542 22 O 2.385626 1.443802 2.082099 3.127629 2.020155 23 O 1.443803 2.385627 2.082098 2.020157 3.127645 21 22 23 21 H 0.000000 22 O 2.054586 0.000000 23 O 2.054587 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): 1.9949300 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 389.1701210262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_exo_bernyTS_IRC_forward_trial1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671539250 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 -0.000010080 0.000009090 0.000008589 2 6 -0.000010311 -0.000009416 0.000008674 3 6 -0.000002504 -0.000001478 0.000000133 4 6 -0.000004069 -0.000000225 -0.000000648 5 6 -0.000004147 0.000000463 -0.000000703 6 6 -0.000002555 0.000001494 0.000000170 7 1 0.000010389 -0.000008692 -0.000004789 8 1 0.000010672 0.000008935 -0.000005000 9 1 -0.000000156 0.000001389 -0.000000001 10 1 0.000000037 0.000000144 0.000000314 11 1 0.000000130 -0.000000184 0.000000393 12 1 -0.000000168 -0.000001377 0.000000015 13 1 -0.000000835 -0.000000294 0.000000238 14 1 -0.000000717 0.000000270 0.000000184 15 6 0.000017200 -0.000000075 0.000018021 16 6 0.000000262 -0.000000103 -0.000003371 17 6 0.000000242 0.000000138 -0.000003324 18 1 0.000004825 -0.000000018 0.000001062 19 1 0.000000182 -0.000000180 -0.000000509 20 1 0.000000163 0.000000184 -0.000000506 21 1 0.000000383 -0.000000002 0.000004720 22 8 -0.000004429 -0.000002906 -0.000011630 23 8 -0.000004514 0.000002842 -0.000012035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018021 RMS 0.000005435 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 = 0.0000451164 Magnitude of analytic gradient = 0.0000451493 Magnitude of difference = 0.0000001571 Angle between gradients (degrees)= 0.1950 Pt 20 Step number 10 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000369 at pt 73 Maximum DWI gradient std dev = 0.904746600 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 2.034248 -0.671007 -0.667496 2 6 0 2.034256 0.671030 -0.667443 3 6 0 0.815573 1.302368 -0.019531 4 6 0 0.737922 0.772013 1.435590 5 6 0 0.737919 -0.772139 1.435532 6 6 0 0.815560 -1.302382 -0.019630 7 1 0 2.808743 -1.308324 -1.063101 8 1 0 2.808757 1.308368 -1.062996 9 1 0 0.840944 2.409157 -0.030952 10 1 0 1.593349 1.159182 2.015480 11 1 0 1.593347 -1.159355 2.015388 12 1 0 0.840920 -2.409170 -0.031137 13 1 0 -0.173677 -1.166858 1.919020 14 1 0 -0.173673 1.166700 1.919104 15 6 0 -2.267213 0.000013 0.391470 16 6 0 -0.407284 -0.778712 -0.822506 17 6 0 -0.407269 0.778772 -0.822458 18 1 0 -2.077106 -0.000012 1.473989 19 1 0 -0.460432 -1.230908 -1.831323 20 1 0 -0.460392 1.231031 -1.831247 21 1 0 -3.326249 0.000024 0.096184 22 8 0 -1.655806 1.157867 -0.204390 23 8 0 -1.655816 -1.157823 -0.204439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342037 0.000000 3 C 2.408160 1.517750 0.000000 4 C 2.861073 2.472535 1.550704 0.000000 5 C 2.472534 2.861072 2.535117 1.544152 0.000000 6 C 1.517750 2.408161 2.604750 2.535115 1.550704 7 H 1.078201 2.161993 3.446370 3.854809 3.289221 8 H 2.161992 1.078199 2.249808 3.289220 3.854806 9 H 3.364011 2.202317 1.107139 2.200363 3.504544 10 H 3.277551 2.762384 2.183279 1.103597 2.190456 11 H 2.762381 3.277544 3.287234 2.190457 1.103597 12 H 2.202316 3.364011 3.711643 3.504544 2.200364 13 H 3.436694 3.865565 3.291454 2.196346 1.104794 14 H 3.865564 3.436694 2.180670 1.104793 2.196346 15 C 4.480429 4.480424 3.371739 3.273684 3.273698 16 C 2.448817 2.843750 2.543824 2.969048 2.531851 17 C 2.843743 2.448813 1.553766 2.531855 2.969057 18 H 4.683954 4.683944 3.506335 2.919225 2.919250 19 H 2.809165 3.345961 3.365748 4.015030 3.509823 20 H 3.345937 2.809148 2.217091 3.509827 4.015033 21 H 5.456044 5.456042 4.343291 4.348271 4.348281 22 O 4.144363 3.750731 2.482492 2.927175 3.484850 23 O 3.750732 4.144359 3.492062 3.484816 2.927153 6 7 8 9 10 6 C 0.000000 7 H 2.249809 0.000000 8 H 3.446369 2.616692 0.000000 9 H 3.711643 4.330961 2.479746 0.000000 10 H 3.287236 4.128368 3.313078 2.513251 0.000000 11 H 2.183279 3.313076 4.128357 4.181853 2.318537 12 H 1.107139 2.479745 4.330959 4.818327 4.181857 13 H 2.180669 4.219938 4.890202 4.197586 2.922695 14 H 3.291449 4.890203 4.219939 2.525048 1.769664 15 C 3.371754 5.439930 5.439920 3.955130 4.345689 16 C 1.553766 3.268210 3.841439 3.513849 3.976447 17 C 2.543825 3.841433 3.268204 2.200607 3.493004 18 H 3.506363 5.658624 5.658605 4.072340 3.887053 19 H 2.217092 3.359116 4.210207 4.264385 4.972769 20 H 3.365738 4.210180 3.359096 2.514462 4.361230 21 H 4.343300 6.379172 6.379166 4.815140 5.406457 22 O 3.492078 5.172201 4.548865 2.798136 3.935077 23 O 2.482490 4.548872 5.172198 4.357436 4.566576 11 12 13 14 15 11 H 0.000000 12 H 2.513255 0.000000 13 H 1.769665 2.525046 0.000000 14 H 2.922698 4.197581 2.333558 0.000000 15 C 4.345706 3.955155 2.842163 2.842135 0.000000 16 C 3.493001 2.200607 2.778704 3.369811 2.353612 17 C 3.976452 3.513850 3.369828 2.778708 2.353609 18 H 3.887083 4.072386 2.276538 2.276488 1.099086 19 H 4.361228 2.514456 3.761835 4.460544 3.117760 20 H 4.972765 4.264373 4.460558 3.761846 3.117768 21 H 5.406471 4.815156 3.824010 3.823990 1.099432 22 O 4.566610 4.357455 3.479931 2.589599 1.438574 23 O 3.935060 2.798142 2.589574 3.479883 1.438574 16 17 18 19 20 16 C 0.000000 17 C 1.557484 0.000000 18 H 2.944244 2.944237 0.000000 19 H 1.106804 2.249321 3.879926 0.000000 20 H 2.249321 1.106805 3.879925 2.461939 0.000000 21 H 3.157654 3.157656 1.859759 3.666522 3.666539 22 O 2.385626 1.443802 2.082099 3.127630 2.020156 23 O 1.443803 2.385627 2.082098 2.020158 3.127646 21 22 23 21 H 0.000000 22 O 2.054586 0.000000 23 O 2.054587 2.315689 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949292 1.1847438 1.0820053 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1698120747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_exo_bernyTS_IRC_forward_trial1_pm6.chk" B after Tr= 0.000001 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671538822 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 0.000010261 -0.000009602 -0.000001826 2 6 0.000009693 0.000008914 -0.000001565 3 6 -0.000001459 0.000001413 -0.000000334 4 6 -0.000004261 0.000000483 0.000000424 5 6 -0.000004338 -0.000000371 0.000000507 6 6 -0.000001458 -0.000001423 -0.000000274 7 1 -0.000010735 0.000009104 0.000005982 8 1 -0.000010018 -0.000008516 0.000005611 9 1 -0.000000166 -0.000001351 -0.000000009 10 1 -0.000000770 -0.000000206 -0.000000238 11 1 -0.000000819 0.000000234 -0.000000256 12 1 -0.000000175 0.000001410 0.000000006 13 1 0.000000145 0.000000125 -0.000000248 14 1 0.000000119 -0.000000088 -0.000000235 15 6 0.000017184 -0.000000082 0.000018009 16 6 0.000000142 -0.000000470 -0.000003822 17 6 0.000000124 0.000000497 -0.000003768 18 1 0.000004843 -0.000000018 0.000001040 19 1 0.000000200 0.000000038 -0.000000048 20 1 0.000000185 -0.000000028 -0.000000043 21 1 0.000000503 -0.000000001 0.000004770 22 8 -0.000004559 -0.000002932 -0.000011650 23 8 -0.000004642 0.000002870 -0.000012034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018009 RMS 0.000005252 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 = 0.0000435818 Magnitude of analytic gradient = 0.0000436236 Magnitude of difference = 0.0000001698 Angle between gradients (degrees)= 0.2163 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 73 Maximum DWI gradient std dev = 0.904516950 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 2.034248 -0.671007 -0.667497 2 6 0 2.034256 0.671030 -0.667444 3 6 0 0.815573 1.302368 -0.019531 4 6 0 0.737922 0.772013 1.435590 5 6 0 0.737919 -0.772139 1.435532 6 6 0 0.815560 -1.302382 -0.019630 7 1 0 2.808736 -1.308319 -1.063101 8 1 0 2.808760 1.308371 -1.063001 9 1 0 0.840944 2.409157 -0.030952 10 1 0 1.593349 1.159181 2.015480 11 1 0 1.593347 -1.159355 2.015388 12 1 0 0.840920 -2.409170 -0.031137 13 1 0 -0.173676 -1.166859 1.919020 14 1 0 -0.173673 1.166699 1.919104 15 6 0 -2.267211 0.000013 0.391473 16 6 0 -0.407284 -0.778712 -0.822507 17 6 0 -0.407269 0.778772 -0.822458 18 1 0 -2.077098 -0.000011 1.473992 19 1 0 -0.460432 -1.230908 -1.831323 20 1 0 -0.460392 1.231031 -1.831247 21 1 0 -3.326248 0.000025 0.096192 22 8 0 -1.655806 1.157866 -0.204391 23 8 0 -1.655817 -1.157822 -0.204439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342037 0.000000 3 C 2.408160 1.517750 0.000000 4 C 2.861074 2.472535 1.550704 0.000000 5 C 2.472535 2.861072 2.535117 1.544152 0.000000 6 C 1.517750 2.408160 2.604750 2.535115 1.550704 7 H 1.078194 2.161988 3.446364 3.854804 3.289216 8 H 2.161997 1.078205 2.249813 3.289226 3.854811 9 H 3.364012 2.202317 1.107139 2.200363 3.504544 10 H 3.277552 2.762384 2.183278 1.103597 2.190456 11 H 2.762381 3.277544 3.287234 2.190457 1.103597 12 H 2.202316 3.364011 3.711642 3.504543 2.200363 13 H 3.436694 3.865565 3.291454 2.196346 1.104794 14 H 3.865564 3.436694 2.180670 1.104793 2.196346 15 C 4.480428 4.480422 3.371737 3.273681 3.273696 16 C 2.448817 2.843750 2.543824 2.969048 2.531851 17 C 2.843744 2.448812 1.553766 2.531855 2.969057 18 H 4.683949 4.683938 3.506330 2.919218 2.919244 19 H 2.809165 3.345960 3.365749 4.015030 3.509823 20 H 3.345937 2.809147 2.217091 3.509827 4.015033 21 H 5.456045 5.456042 4.343291 4.348268 4.348278 22 O 4.144363 3.750731 2.482493 2.927176 3.484851 23 O 3.750732 4.144359 3.492062 3.484816 2.927154 6 7 8 9 10 6 C 0.000000 7 H 2.249804 0.000000 8 H 3.446375 2.616691 0.000000 9 H 3.711643 4.330955 2.479749 0.000000 10 H 3.287236 4.128364 3.313083 2.513251 0.000000 11 H 2.183279 3.313073 4.128363 4.181853 2.318537 12 H 1.107138 2.479742 4.330964 4.818327 4.181856 13 H 2.180670 4.219934 4.890208 4.197586 2.922695 14 H 3.291449 4.890198 4.219944 2.525048 1.769664 15 C 3.371752 5.439923 5.439924 3.955128 4.345687 16 C 1.553766 3.268204 3.841444 3.513850 3.976447 17 C 2.543825 3.841426 3.268207 2.200608 3.493004 18 H 3.506358 5.658612 5.658604 4.072335 3.887045 19 H 2.217092 3.359110 4.210210 4.264386 4.972769 20 H 3.365738 4.210172 3.359098 2.514462 4.361230 21 H 4.343300 6.379166 6.379171 4.815140 5.406454 22 O 3.492078 5.172194 4.548869 2.798137 3.935078 23 O 2.482490 4.548866 5.172203 4.357436 4.566577 11 12 13 14 15 11 H 0.000000 12 H 2.513254 0.000000 13 H 1.769665 2.525046 0.000000 14 H 2.922698 4.197581 2.333558 0.000000 15 C 4.345704 3.955154 2.842161 2.842132 0.000000 16 C 3.493001 2.200607 2.778704 3.369812 2.353611 17 C 3.976452 3.513850 3.369829 2.778708 2.353609 18 H 3.887076 4.072382 2.276532 2.276481 1.099086 19 H 4.361228 2.514456 3.761835 4.460544 3.117761 20 H 4.972765 4.264373 4.460559 3.761846 3.117769 21 H 5.406468 4.815156 3.824007 3.823986 1.099432 22 O 4.566611 4.357454 3.479933 2.589600 1.438574 23 O 3.935061 2.798143 2.589576 3.479883 1.438574 16 17 18 19 20 16 C 0.000000 17 C 1.557484 0.000000 18 H 2.944242 2.944234 0.000000 19 H 1.106804 2.249321 3.879925 0.000000 20 H 2.249322 1.106805 3.879924 2.461939 0.000000 21 H 3.157656 3.157658 1.859760 3.666526 3.666542 22 O 2.385626 1.443802 2.082099 3.127630 2.020156 23 O 1.443803 2.385627 2.082098 2.020158 3.127646 21 22 23 21 H 0.000000 22 O 2.054586 0.000000 23 O 2.054587 2.315689 0.000000 Symmetry turned off 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 1.1847440 1.0820057 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1698253025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_exo_bernyTS_IRC_forward_trial1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671539158 A.U. after 5 cycles NFock= 4 Conv=0.26D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008040 -0.000007384 -0.000000763 2 6 0.000011473 0.000010789 -0.000002576 3 6 -0.000001273 0.000001526 -0.000000447 4 6 -0.000004236 0.000000448 0.000000391 5 6 -0.000004323 -0.000000394 0.000000516 6 6 -0.000001671 -0.000001262 -0.000000154 7 1 -0.000008114 0.000006924 0.000004723 8 1 -0.000012177 -0.000010360 0.000006785 9 1 -0.000000164 -0.000001499 -0.000000010 10 1 -0.000000732 -0.000000193 -0.000000215 11 1 -0.000000843 0.000000243 -0.000000270 12 1 -0.000000178 0.000001211 0.000000007 13 1 0.000000176 0.000000137 -0.000000267 14 1 0.000000076 -0.000000068 -0.000000209 15 6 0.000017143 -0.000000083 0.000017959 16 6 0.000000141 -0.000000455 -0.000003809 17 6 0.000000086 0.000000500 -0.000003778 18 1 0.000004815 -0.000000017 0.000000926 19 1 0.000000203 0.000000033 -0.000000064 20 1 0.000000187 -0.000000033 -0.000000037 21 1 0.000000611 -0.000000001 0.000004783 22 8 -0.000004574 -0.000002981 -0.000011546 23 8 -0.000004666 0.000002922 -0.000011943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017959 RMS 0.000005237 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 = 0.0000435332 Magnitude of analytic gradient = 0.0000435044 Magnitude of difference = 0.0000001106 Angle between gradients (degrees)= 0.1406 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 73 Maximum DWI gradient std dev = 0.904722508 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 2.034250 -0.671009 -0.667496 2 6 0 2.034255 0.671030 -0.667442 3 6 0 0.815572 1.302368 -0.019531 4 6 0 0.737920 0.772013 1.435590 5 6 0 0.737917 -0.772139 1.435532 6 6 0 0.815559 -1.302382 -0.019630 7 1 0 2.808711 -1.308298 -1.063085 8 1 0 2.808762 1.308373 -1.063000 9 1 0 0.840943 2.409156 -0.030952 10 1 0 1.593347 1.159181 2.015479 11 1 0 1.593344 -1.159355 2.015388 12 1 0 0.840919 -2.409167 -0.031137 13 1 0 -0.173678 -1.166858 1.919020 14 1 0 -0.173674 1.166700 1.919104 15 6 0 -2.267203 0.000013 0.391481 16 6 0 -0.407284 -0.778712 -0.822508 17 6 0 -0.407269 0.778772 -0.822460 18 1 0 -2.077072 -0.000012 1.473997 19 1 0 -0.460431 -1.230908 -1.831324 20 1 0 -0.460391 1.231032 -1.831249 21 1 0 -3.326245 0.000024 0.096218 22 8 0 -1.655808 1.157865 -0.204395 23 8 0 -1.655818 -1.157821 -0.204443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342039 0.000000 3 C 2.408163 1.517750 0.000000 4 C 2.861076 2.472535 1.550704 0.000000 5 C 2.472536 2.861072 2.535117 1.544152 0.000000 6 C 1.517751 2.408160 2.604750 2.535115 1.550704 7 H 1.078155 2.161956 3.446329 3.854769 3.289186 8 H 2.162001 1.078208 2.249815 3.289228 3.854814 9 H 3.364014 2.202317 1.107138 2.200363 3.504544 10 H 3.277552 2.762383 2.183278 1.103596 2.190456 11 H 2.762381 3.277543 3.287233 2.190456 1.103596 12 H 2.202314 3.364008 3.711640 3.504541 2.200361 13 H 3.436695 3.865564 3.291454 2.196346 1.104793 14 H 3.865566 3.436693 2.180669 1.104793 2.196346 15 C 4.480424 4.480416 3.371730 3.273669 3.273684 16 C 2.448819 2.843750 2.543824 2.969049 2.531852 17 C 2.843746 2.448812 1.553766 2.531856 2.969058 18 H 4.683930 4.683916 3.506310 2.919191 2.919216 19 H 2.809166 3.345960 3.365749 4.015030 3.509823 20 H 3.345940 2.809148 2.217091 3.509827 4.015033 21 H 5.456047 5.456042 4.343288 4.348255 4.348265 22 O 4.144366 3.750732 2.482494 2.927177 3.484852 23 O 3.750734 4.144359 3.492062 3.484818 2.927155 6 7 8 9 10 6 C 0.000000 7 H 2.249775 0.000000 8 H 3.446378 2.616671 0.000000 9 H 3.711643 4.330921 2.479750 0.000000 10 H 3.287236 4.128331 3.313084 2.513251 0.000000 11 H 2.183278 3.313049 4.128364 4.181852 2.318536 12 H 1.107135 2.479725 4.330965 4.818324 4.181853 13 H 2.180669 4.219904 4.890210 4.197586 2.922694 14 H 3.291449 4.890162 4.219945 2.525047 1.769663 15 C 3.371745 5.439884 5.439921 3.955122 4.345674 16 C 1.553766 3.268174 3.841447 3.513849 3.976446 17 C 2.543825 3.841392 3.268210 2.200607 3.493003 18 H 3.506338 5.658558 5.658586 4.072318 3.887018 19 H 2.217091 3.359088 4.210213 4.264385 4.972768 20 H 3.365739 4.210143 3.359100 2.514462 4.361229 21 H 4.343297 6.379136 6.379175 4.815137 5.406440 22 O 3.492078 5.172160 4.548872 2.798138 3.935079 23 O 2.482491 4.548839 5.172206 4.357436 4.566577 11 12 13 14 15 11 H 0.000000 12 H 2.513253 0.000000 13 H 1.769664 2.525044 0.000000 14 H 2.922697 4.197579 2.333558 0.000000 15 C 4.345691 3.955146 2.842149 2.842121 0.000000 16 C 3.493001 2.200605 2.778705 3.369813 2.353610 17 C 3.976452 3.513847 3.369830 2.778709 2.353608 18 H 3.887047 4.072362 2.276508 2.276458 1.099086 19 H 4.361228 2.514455 3.761836 4.460545 3.117764 20 H 4.972765 4.264371 4.460560 3.761847 3.117772 21 H 5.406453 4.815152 3.823991 3.823970 1.099432 22 O 4.566611 4.357452 3.479934 2.589603 1.438574 23 O 3.935062 2.798142 2.589579 3.479885 1.438574 16 17 18 19 20 16 C 0.000000 17 C 1.557484 0.000000 18 H 2.944232 2.944225 0.000000 19 H 1.106804 2.249321 3.879920 0.000000 20 H 2.249322 1.106804 3.879919 2.461940 0.000000 21 H 3.157661 3.157663 1.859760 3.666539 3.666555 22 O 2.385625 1.443802 2.082100 3.127629 2.020155 23 O 1.443803 2.385626 2.082100 2.020157 3.127644 21 22 23 21 H 0.000000 22 O 2.054586 0.000000 23 O 2.054588 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): 1.9949284 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 389.1699769464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_exo_bernyTS_IRC_forward_trial1_pm6.chk" B after Tr= 0.000000 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) = -0.113671540488 A.U. after 5 cycles NFock= 4 Conv=0.86D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000004810 0.000005055 0.000005760 2 6 0.000011707 0.000011642 -0.000002683 3 6 -0.000000943 0.000001061 -0.000000666 4 6 -0.000004126 0.000000207 0.000000046 5 6 -0.000004240 -0.000000106 0.000000069 6 6 -0.000002634 0.000000126 0.000000342 7 1 0.000006179 -0.000005131 -0.000002616 8 1 -0.000013405 -0.000011392 0.000007415 9 1 -0.000000154 -0.000001195 -0.000000012 10 1 -0.000000443 -0.000000068 -0.000000019 11 1 -0.000000495 0.000000091 -0.000000038 12 1 -0.000000177 -0.000000253 0.000000013 13 1 -0.000000144 0.000000000 -0.000000109 14 1 -0.000000249 0.000000067 -0.000000041 15 6 0.000017000 -0.000000107 0.000017798 16 6 0.000000219 -0.000000321 -0.000003611 17 6 0.000000061 0.000000405 -0.000003636 18 1 0.000004755 -0.000000017 0.000000793 19 1 0.000000196 -0.000000047 -0.000000244 20 1 0.000000182 0.000000017 -0.000000146 21 1 0.000000703 -0.000000001 0.000004758 22 8 -0.000004538 -0.000003011 -0.000011407 23 8 -0.000004643 0.000002977 -0.000011767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017798 RMS 0.000005180 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC