Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6392. 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 12-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IR C PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.60007 0.70304 1.45289 C 0.98961 1.3565 0.29147 C 0.9915 -1.35683 0.29036 C 0.60089 -0.70493 1.45217 H 0.13808 1.24779 2.27095 H 0.13936 -1.251 2.26964 C 2.08067 0.7722 -0.5738 H 2.01834 1.15859 -1.60789 H 3.0539 1.13798 -0.18138 C 2.08141 -0.77037 -0.57477 H 2.0188 -1.15552 -1.60932 H 3.05526 -1.13572 -0.18347 H 0.8374 -2.43016 0.1875 H 0.8348 2.42991 0.19008 C -0.62255 -0.69916 -0.95634 H -0.29478 -1.41352 -1.68708 C -0.62256 0.70018 -0.95528 H -0.29579 1.41525 -1.68591 O -1.74898 -1.16438 -0.24451 O -1.74954 1.16412 -0.24315 C -2.40404 -0.00057 0.32816 H -3.44959 -0.00063 -0.00436 H -2.23772 -0.00123 1.41334 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600067 0.703038 1.452891 2 6 0 0.989613 1.356499 0.291472 3 6 0 0.991503 -1.356830 0.290364 4 6 0 0.600886 -0.704933 1.452168 5 1 0 0.138084 1.247789 2.270951 6 1 0 0.139358 -1.250997 2.269637 7 6 0 2.080672 0.772198 -0.573797 8 1 0 2.018340 1.158586 -1.607889 9 1 0 3.053903 1.137982 -0.181382 10 6 0 2.081412 -0.770370 -0.574770 11 1 0 2.018800 -1.155518 -1.609319 12 1 0 3.055259 -1.135724 -0.183471 13 1 0 0.837395 -2.430156 0.187495 14 1 0 0.834796 2.429906 0.190076 15 6 0 -0.622547 -0.699155 -0.956337 16 1 0 -0.294775 -1.413524 -1.687083 17 6 0 -0.622557 0.700182 -0.955282 18 1 0 -0.295789 1.415246 -1.685908 19 8 0 -1.748978 -1.164379 -0.244509 20 8 0 -1.749537 1.164122 -0.243153 21 6 0 -2.404038 -0.000574 0.328156 22 1 0 -3.449591 -0.000631 -0.004355 23 1 0 -2.237719 -0.001232 1.413342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388399 0.000000 3 C 2.397446 2.713330 0.000000 4 C 1.407971 2.397462 1.388287 0.000000 5 H 1.086004 2.157604 3.381581 2.167421 0.000000 6 H 2.167390 3.381583 2.157516 1.086025 2.498787 7 C 2.510864 1.510135 2.542798 2.911394 3.477417 8 H 3.404027 2.169106 3.314374 3.853028 4.311464 9 H 2.980157 2.128998 3.271105 3.475934 3.811561 10 C 2.911481 2.542828 1.510064 2.510920 3.993447 11 H 3.852812 3.313980 2.169023 3.403852 4.936545 12 H 3.476592 3.271642 2.128966 2.980745 4.496135 13 H 3.387397 3.791139 1.089202 2.152145 4.284519 14 H 2.152179 1.089244 3.791304 3.387448 2.492559 15 C 3.043897 2.895134 2.142885 2.701429 3.845067 16 H 3.891017 3.638318 2.359666 3.340540 4.789153 17 C 2.700762 2.141084 2.896225 3.044171 3.359617 18 H 3.340937 2.359182 3.639667 3.891877 3.984096 19 O 3.447670 3.760583 2.798815 2.934564 3.963218 20 O 2.934247 2.797459 3.762066 3.448473 3.144969 21 C 3.284014 3.655114 3.656577 3.284675 3.434421 22 H 4.361014 4.651435 4.652897 4.361636 4.427977 23 H 2.924139 3.676642 3.677853 2.924787 2.817798 6 7 8 9 10 6 H 0.000000 7 C 3.993386 0.000000 8 H 4.936788 1.105680 0.000000 9 H 4.495474 1.111290 1.762878 0.000000 10 C 3.477532 1.542568 2.189106 2.177682 0.000000 11 H 4.311348 2.189115 2.314104 2.893196 1.105690 12 H 3.812283 2.177692 2.892754 2.273707 1.111295 13 H 2.492586 3.518576 4.182954 4.216703 2.209868 14 H 4.284537 2.209911 2.499942 2.594510 3.518637 15 C 3.360348 3.101388 3.293935 4.182333 2.731677 16 H 3.983782 3.414606 3.460133 4.471125 2.701324 17 C 3.845480 2.730964 2.758689 3.782453 3.101413 18 H 4.790046 2.701457 2.329625 3.682514 3.415059 19 O 3.145512 4.304066 4.631161 5.326586 3.864738 20 O 3.964194 3.864380 4.007422 4.803908 4.304463 21 C 3.435370 4.639323 4.964811 5.598666 4.639733 22 H 4.428884 5.612962 5.814927 6.604787 5.613365 23 H 2.818803 4.816162 5.346686 5.642891 4.816540 11 12 13 14 15 11 H 0.000000 12 H 1.762862 0.000000 13 H 2.499792 2.594627 0.000000 14 H 4.182697 4.217074 4.860063 0.000000 15 C 2.758871 3.783407 2.536956 3.637188 0.000000 16 H 2.329215 3.682492 2.414413 4.423981 1.073195 17 C 3.293654 4.182412 3.638188 2.535285 1.399337 18 H 3.460060 4.471497 4.425027 2.413933 2.260473 19 O 4.007360 4.804710 2.911725 4.447880 1.411375 20 O 4.631145 5.327187 4.449327 2.910099 2.291405 21 C 4.964796 5.599487 4.053337 4.051709 2.304701 22 H 5.814892 6.605573 4.931293 4.929633 3.063720 23 H 5.346663 5.643802 4.105935 4.104529 2.951484 16 17 18 19 20 16 H 0.000000 17 C 2.260692 0.000000 18 H 2.828770 1.073270 0.000000 19 O 2.063444 2.291421 3.293001 0.000000 20 O 3.293255 1.411542 2.063489 2.328501 0.000000 21 C 3.241390 2.304766 3.241252 1.453097 1.453025 22 H 3.844568 3.063906 3.844320 2.074625 2.074574 23 H 3.922019 2.951459 3.922098 2.083326 2.083350 21 22 23 21 C 0.000000 22 H 1.097153 0.000000 23 H 1.097858 1.865073 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9533720 1.0814046 0.9942661 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1405871815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615374940980E-02 A.U. after 18 cycles NFock= 17 Conv=0.52D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.07D-04 Max=8.36D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.80D-04 Max=2.46D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.80D-05 Max=5.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.33D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.21D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.85D-07 Max=6.23D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.24D-07 Max=1.19D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.72D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.03D-09 Max=1.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94493 -0.86781 -0.80107 -0.78771 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62155 -0.60249 -0.58367 Alpha occ. eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46379 -0.46173 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42391 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174662 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.096460 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096878 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.174269 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856674 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856703 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.264609 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.870731 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857815 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.264498 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870740 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857827 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.867931 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867947 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993890 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.825309 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993817 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825349 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425788 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425974 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.786554 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871903 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.873672 Mulliken charges: 1 1 C -0.174662 2 C -0.096460 3 C -0.096878 4 C -0.174269 5 H 0.143326 6 H 0.143297 7 C -0.264609 8 H 0.129269 9 H 0.142185 10 C -0.264498 11 H 0.129260 12 H 0.142173 13 H 0.132069 14 H 0.132053 15 C 0.006110 16 H 0.174691 17 C 0.006183 18 H 0.174651 19 O -0.425788 20 O -0.425974 21 C 0.213446 22 H 0.128097 23 H 0.126328 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031336 2 C 0.035592 3 C 0.035191 4 C -0.030971 7 C 0.006845 10 C 0.006935 15 C 0.180801 17 C 0.180834 19 O -0.425788 20 O -0.425974 21 C 0.467871 APT charges: 1 1 C -0.174662 2 C -0.096460 3 C -0.096878 4 C -0.174269 5 H 0.143326 6 H 0.143297 7 C -0.264609 8 H 0.129269 9 H 0.142185 10 C -0.264498 11 H 0.129260 12 H 0.142173 13 H 0.132069 14 H 0.132053 15 C 0.006110 16 H 0.174691 17 C 0.006183 18 H 0.174651 19 O -0.425788 20 O -0.425974 21 C 0.213446 22 H 0.128097 23 H 0.126328 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031336 2 C 0.035592 3 C 0.035191 4 C -0.030971 7 C 0.006845 10 C 0.006935 15 C 0.180801 17 C 0.180834 19 O -0.425788 20 O -0.425974 21 C 0.467871 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1531 Y= 0.0003 Z= -0.8205 Tot= 1.4152 N-N= 3.821405871815D+02 E-N=-6.880737308472D+02 KE=-3.752890293481D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.132 -0.009 83.071 0.867 0.027 68.596 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 -0.000013818 -0.000032884 0.000000848 2 6 0.000010361 0.000009083 -0.000001594 3 6 -0.000007144 -0.000010357 -0.000025950 4 6 -0.000019785 0.000040445 0.000016061 5 1 0.000002107 -0.000000262 0.000000422 6 1 0.000003764 0.000000462 0.000001464 7 6 -0.000002319 -0.000003288 0.000002558 8 1 -0.000002685 -0.000002801 -0.000000791 9 1 0.000000246 0.000003404 -0.000003347 10 6 0.000004515 0.000002829 -0.000000995 11 1 -0.000002134 0.000003787 -0.000000696 12 1 0.000000709 -0.000001979 -0.000002690 13 1 0.000004857 -0.000004102 0.000003338 14 1 0.000001807 -0.000000367 0.000001317 15 6 0.000013614 -0.000024928 0.000015539 16 1 0.000003960 -0.000000320 -0.000008540 17 6 -0.000000152 0.000025664 -0.000002792 18 1 0.000002234 0.000000281 -0.000000320 19 8 -0.000007162 -0.000002263 0.000004664 20 8 0.000005181 0.000000026 -0.000002922 21 6 0.000001823 -0.000002513 0.000004347 22 1 0.000000309 -0.000000060 -0.000000471 23 1 -0.000000287 0.000000143 0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040445 RMS 0.000009878 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2579 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.639280 0.708677 1.445669 2 6 0 1.039861 1.360436 0.300080 3 6 0 1.041727 -1.360742 0.298941 4 6 0 0.640103 -0.710545 1.444941 5 1 0 0.165246 1.245236 2.262478 6 1 0 0.166523 -1.248433 2.261163 7 6 0 2.117784 0.772097 -0.577925 8 1 0 2.052338 1.158999 -1.611326 9 1 0 3.093311 1.137137 -0.188678 10 6 0 2.118523 -0.770249 -0.578898 11 1 0 2.052803 -1.155914 -1.612754 12 1 0 3.094656 -1.134854 -0.190758 13 1 0 0.876771 -2.431214 0.183414 14 1 0 0.874141 2.430979 0.185976 15 6 0 -0.597434 -0.692111 -0.971911 16 1 0 -0.242291 -1.420294 -1.675433 17 6 0 -0.597470 0.693161 -0.970884 18 1 0 -0.243293 1.422050 -1.674260 19 8 0 -1.711218 -1.164778 -0.247956 20 8 0 -1.711773 1.164542 -0.246604 21 6 0 -2.367061 -0.000565 0.324494 22 1 0 -3.412600 -0.000620 -0.007861 23 1 0 -2.200052 -0.001217 1.409550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377545 0.000000 3 C 2.399885 2.721179 0.000000 4 C 1.419222 2.399890 1.377452 0.000000 5 H 1.086177 2.151565 3.378582 2.172311 0.000000 6 H 2.172281 3.378574 2.151490 1.086195 2.493669 7 C 2.506977 1.509620 2.544759 2.910972 3.479103 8 H 3.397756 2.172362 3.319571 3.851022 4.309862 9 H 2.979419 2.122594 3.268971 3.478630 3.820133 10 C 2.911058 2.544785 1.509561 2.507033 3.993856 11 H 3.850805 3.319187 2.172282 3.397584 4.934148 12 H 3.479278 3.269492 2.122581 2.979997 4.501627 13 H 3.392433 3.796948 1.089250 2.146663 4.283113 14 H 2.146698 1.089286 3.797103 3.392482 2.494069 15 C 3.055546 2.917472 2.179216 2.715329 3.846592 16 H 3.879558 3.644040 2.355930 3.319503 4.772660 17 C 2.714686 2.177489 2.918551 3.055844 3.367663 18 H 3.319909 2.355483 3.645371 3.880433 3.961827 19 O 3.450079 3.774319 2.813575 2.932736 3.953678 20 O 2.932414 2.812246 3.775771 3.450883 3.134518 21 C 3.286053 3.668792 3.670227 3.286716 3.423504 22 H 4.362750 4.666017 4.667450 4.363374 4.416739 23 H 2.926954 3.685385 3.686582 2.927606 2.806379 6 7 8 9 10 6 H 0.000000 7 C 3.993793 0.000000 8 H 4.934389 1.105393 0.000000 9 H 4.500972 1.111945 1.762961 0.000000 10 C 3.479211 1.542346 2.189129 2.177293 0.000000 11 H 4.309738 2.189137 2.314913 2.892876 1.105403 12 H 3.820835 2.177302 2.892439 2.271992 1.111947 13 H 2.494085 3.518657 4.182425 4.217182 2.209496 14 H 4.283129 2.209543 2.497273 2.595979 3.518718 15 C 3.368366 3.109910 3.294958 4.192994 2.745357 16 H 3.961496 3.403095 3.452852 4.458378 2.682982 17 C 3.847024 2.744676 2.765619 3.798792 3.109958 18 H 4.773570 2.683109 2.311510 3.663476 3.403552 19 O 3.135058 4.303675 4.628506 5.327835 3.864206 20 O 3.954660 3.863844 4.003876 4.805511 4.304068 21 C 3.424457 4.639526 4.962164 5.601194 4.639934 22 H 4.417650 5.613129 5.812174 6.607123 5.613532 23 H 2.807395 4.815784 5.343651 5.645341 4.816163 11 12 13 14 15 11 H 0.000000 12 H 1.762945 0.000000 13 H 2.497131 2.596068 0.000000 14 H 4.182161 4.217556 4.862194 0.000000 15 C 2.765782 3.799704 2.555882 3.641418 0.000000 16 H 2.311122 3.663462 2.393653 4.420810 1.072996 17 C 3.294695 4.193093 3.642459 2.554207 1.385272 18 H 3.452786 4.458749 4.421893 2.393130 2.255745 19 O 4.003823 4.806308 2.913353 4.449926 1.409978 20 O 4.628489 5.328424 4.451397 2.911689 2.283634 21 C 4.962152 5.602004 4.055909 4.054254 2.300104 22 H 5.812144 6.607899 4.933871 4.932180 3.054949 23 H 5.343634 5.646243 4.107935 4.106503 2.952469 16 17 18 19 20 16 H 0.000000 17 C 2.255933 0.000000 18 H 2.842344 1.073060 0.000000 19 O 2.064152 2.283637 3.298609 0.000000 20 O 3.298834 1.410125 2.064205 2.329321 0.000000 21 C 3.244994 2.300155 3.244879 1.453693 1.453627 22 H 3.853197 3.055111 3.852971 2.075479 2.075432 23 H 3.919659 2.952439 3.919755 2.083306 2.083329 21 22 23 21 C 0.000000 22 H 1.097093 0.000000 23 H 1.097834 1.865297 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9491355 1.0783579 0.9917236 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9758664249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.071568 0.000021 -0.007557 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710503727703E-02 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.97D-04 Max=8.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.70D-04 Max=2.34D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.40D-05 Max=5.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.89D-06 Max=9.19D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.00D-06 Max=2.39D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=5.03D-07 Max=6.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.14D-07 Max=9.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.15D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.73D-09 Max=1.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000532194 0.002515335 -0.000936918 2 6 0.008178087 0.003142274 0.007040407 3 6 0.008144878 -0.003139669 0.006994652 4 6 0.000527747 -0.002505988 -0.000924060 5 1 -0.000525951 -0.000160031 -0.000255609 6 1 -0.000524082 0.000159664 -0.000254537 7 6 -0.000332650 -0.000041345 0.000159210 8 1 -0.000266604 0.000023116 0.000063506 9 1 0.000121718 -0.000064029 -0.000236607 10 6 -0.000326328 0.000039547 0.000155879 11 1 -0.000265720 -0.000022507 0.000063673 12 1 0.000121543 0.000065655 -0.000235394 13 1 0.000206014 -0.000074838 0.000087537 14 1 0.000201378 0.000069655 0.000084557 15 6 -0.007900651 0.002513521 -0.007669166 16 1 0.000603655 -0.000104727 0.000958709 17 6 -0.007933619 -0.002512452 -0.007705412 18 1 0.000603173 0.000104986 0.000967618 19 8 -0.000238547 -0.000326784 0.000619140 20 8 -0.000222100 0.000323006 0.000608204 21 6 -0.000643579 -0.000004637 0.000362202 22 1 -0.000044544 -0.000000100 0.000031879 23 1 -0.000016010 0.000000349 0.000020531 ------------------------------------------------------------------- Cartesian Forces: Max 0.008178087 RMS 0.002766683 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 = 0.000019519 at pt 18 Maximum DWI gradient std dev = 0.030244809 at pt 22 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 0.25777 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.640314 0.713175 1.443714 2 6 0 1.053169 1.365283 0.312170 3 6 0 1.054968 -1.365576 0.310963 4 6 0 0.641138 -0.715035 1.442987 5 1 0 0.154807 1.242773 2.258361 6 1 0 0.156124 -1.245979 2.257066 7 6 0 2.117412 0.772047 -0.577634 8 1 0 2.047044 1.159241 -1.610406 9 1 0 3.096160 1.135913 -0.193733 10 6 0 2.118155 -0.770199 -0.578610 11 1 0 2.047544 -1.156151 -1.611839 12 1 0 3.097486 -1.133612 -0.195775 13 1 0 0.881540 -2.433451 0.185691 14 1 0 0.878848 2.433191 0.188217 15 6 0 -0.610601 -0.687042 -0.984318 16 1 0 -0.229849 -1.426102 -1.661164 17 6 0 -0.610699 0.688084 -0.983353 18 1 0 -0.230811 1.427912 -1.659914 19 8 0 -1.711629 -1.165217 -0.247191 20 8 0 -1.712167 1.164973 -0.245850 21 6 0 -2.368088 -0.000573 0.325069 22 1 0 -3.413608 -0.000621 -0.007189 23 1 0 -2.200376 -0.001207 1.409981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369703 0.000000 3 C 2.403387 2.730860 0.000000 4 C 1.428210 2.403380 1.369648 0.000000 5 H 1.086205 2.147026 3.377296 2.175859 0.000000 6 H 2.175837 3.377277 2.146984 1.086216 2.488753 7 C 2.504222 1.508738 2.547121 2.910963 3.480842 8 H 3.391978 2.174061 3.324241 3.848726 4.307539 9 H 2.981798 2.117158 3.267818 3.483101 3.830892 10 C 2.911049 2.547149 1.508701 2.504291 3.994395 11 H 3.848517 3.323887 2.173991 3.391832 4.931099 12 H 3.483710 3.268289 2.117185 2.982347 4.508808 13 H 3.397362 3.804712 1.089095 2.142788 4.282374 14 H 2.142808 1.089119 3.804828 3.397393 2.495361 15 C 3.069321 2.942966 2.216367 2.731198 3.850324 16 H 3.869620 3.651303 2.354507 3.301513 4.757470 17 C 2.730625 2.214822 2.944014 3.069684 3.376742 18 H 3.301850 2.354069 3.652555 3.870466 3.941554 19 O 3.452412 3.789514 2.829441 2.931701 3.944589 20 O 2.931368 2.828179 3.790878 3.453208 3.124535 21 C 3.288052 3.683847 3.685206 3.288713 3.412993 22 H 4.364505 4.681857 4.683214 4.365130 4.405942 23 H 2.929334 3.695679 3.696837 2.929989 2.795375 6 7 8 9 10 6 H 0.000000 7 C 3.994321 0.000000 8 H 4.931329 1.105210 0.000000 9 H 4.508174 1.112531 1.762995 0.000000 10 C 3.480946 1.542247 2.189155 2.176669 0.000000 11 H 4.307432 2.189158 2.315392 2.892089 1.105218 12 H 3.831536 2.176671 2.891675 2.269527 1.112529 13 H 2.495378 3.519270 4.182320 4.217685 2.209022 14 H 4.282378 2.209065 2.494530 2.597169 3.519320 15 C 3.377402 3.120318 3.296031 4.205742 2.760003 16 H 3.941312 3.393454 3.445405 4.447427 2.667443 17 C 3.850834 2.759392 2.771062 3.816392 3.120424 18 H 4.758376 2.667515 2.294179 3.647421 3.393898 19 O 3.125111 4.303921 4.624833 5.330374 3.864339 20 O 3.945604 3.863954 3.999214 4.808697 4.304298 21 C 3.413985 4.640207 4.958288 5.605243 4.640617 22 H 4.406897 5.613786 5.808124 6.610868 5.614193 23 H 2.796444 4.815789 5.339472 5.649622 4.816176 11 12 13 14 15 11 H 0.000000 12 H 1.762987 0.000000 13 H 2.494429 2.597213 0.000000 14 H 4.182037 4.218043 4.866644 0.000000 15 C 2.771206 3.817215 2.577858 3.650911 0.000000 16 H 2.293867 3.647474 2.379246 4.420811 1.072056 17 C 3.295823 4.205887 3.652043 2.576185 1.375126 18 H 3.445373 4.447770 4.421957 2.378554 2.252487 19 O 3.999216 4.809493 2.918960 4.455187 1.408641 20 O 4.624821 5.330925 4.456703 2.917217 2.277881 21 C 4.958304 5.606028 4.061823 4.060114 2.296626 22 H 5.808126 6.611624 4.940057 4.938300 3.046769 23 H 5.339487 5.650498 4.112530 4.111037 2.954729 16 17 18 19 20 16 H 0.000000 17 C 2.252611 0.000000 18 H 2.854014 1.072099 0.000000 19 O 2.064716 2.277872 3.303471 0.000000 20 O 3.303642 1.408746 2.064735 2.330190 0.000000 21 C 3.247972 2.296656 3.247873 1.454241 1.454193 22 H 3.860564 3.046885 3.860363 2.076202 2.076167 23 H 3.917299 2.954699 3.917375 2.083269 2.083292 21 22 23 21 C 0.000000 22 H 1.097045 0.000000 23 H 1.097799 1.865557 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9432155 1.0746396 0.9886698 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7307110901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000084 0.000001 0.000199 Rot= 1.000000 0.000000 0.000033 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.942717313126E-02 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.46D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=7.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.50D-04 Max=2.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.95D-05 Max=4.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.20D-06 Max=9.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.87D-06 Max=2.21D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=4.45D-07 Max=5.40D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.50D-08 Max=7.44D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.34D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=9.70D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000805672 0.003502925 -0.001257365 2 6 0.012860956 0.004906205 0.010934988 3 6 0.012822772 -0.004894081 0.010894387 4 6 0.000808307 -0.003501061 -0.001264632 5 1 -0.000812423 -0.000218104 -0.000355286 6 1 -0.000811298 0.000216955 -0.000354738 7 6 -0.000216015 -0.000013273 0.000395279 8 1 -0.000464007 0.000023779 0.000098976 9 1 0.000252037 -0.000118426 -0.000453200 10 6 -0.000219139 0.000012614 0.000394700 11 1 -0.000462413 -0.000024316 0.000098925 12 1 0.000250300 0.000118745 -0.000451030 13 1 0.000469504 -0.000198578 0.000241766 14 1 0.000467886 0.000197827 0.000241144 15 6 -0.012449732 0.003635156 -0.012104228 16 1 0.000829339 -0.000272738 0.001215945 17 6 -0.012486722 -0.003636253 -0.012143309 18 1 0.000831137 0.000272345 0.001218639 19 8 -0.000653430 -0.000538651 0.000986932 20 8 -0.000644958 0.000532763 0.000979103 21 6 -0.001062376 -0.000004209 0.000591396 22 1 -0.000083780 -0.000000132 0.000057989 23 1 -0.000031617 0.000000507 0.000033619 ------------------------------------------------------------------- Cartesian Forces: Max 0.012860956 RMS 0.004323003 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 = 0.000015838 at pt 45 Maximum DWI gradient std dev = 0.019030091 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25775 NET REACTION COORDINATE UP TO THIS POINT = 0.51552 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.641193 0.716838 1.442379 2 6 0 1.066848 1.370431 0.323863 3 6 0 1.068609 -1.370713 0.322615 4 6 0 0.642019 -0.718696 1.441645 5 1 0 0.144560 1.240351 2.254340 6 1 0 0.145891 -1.243571 2.253047 7 6 0 2.117359 0.772050 -0.577136 8 1 0 2.040874 1.159424 -1.609285 9 1 0 3.099871 1.134410 -0.199990 10 6 0 2.118098 -0.770203 -0.578113 11 1 0 2.041392 -1.156342 -1.610716 12 1 0 3.101173 -1.132104 -0.202007 13 1 0 0.888515 -2.436399 0.189547 14 1 0 0.885805 2.436135 0.192067 15 6 0 -0.623942 -0.683080 -0.997175 16 1 0 -0.219536 -1.431267 -1.648544 17 6 0 -0.624077 0.684121 -0.996249 18 1 0 -0.220473 1.433085 -1.647274 19 8 0 -1.712281 -1.165658 -0.246395 20 8 0 -1.712814 1.165410 -0.245060 21 6 0 -2.369241 -0.000577 0.325706 22 1 0 -3.414772 -0.000623 -0.006410 23 1 0 -2.200816 -0.001202 1.410457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363614 0.000000 3 C 2.407162 2.741145 0.000000 4 C 1.435535 2.407150 1.363574 0.000000 5 H 1.086273 2.143426 3.376845 2.178486 0.000000 6 H 2.178466 3.376821 2.143395 1.086283 2.483922 7 C 2.502110 1.507791 2.549679 2.911087 3.482599 8 H 3.386391 2.174928 3.328533 3.846077 4.304666 9 H 2.986108 2.112655 3.267229 3.488553 3.843022 10 C 2.911173 2.549706 1.507764 2.502176 3.994992 11 H 3.845875 3.328200 2.174863 3.386250 4.927551 12 H 3.489140 3.267675 2.112695 2.986626 4.517050 13 H 3.402009 3.813372 1.088957 2.139863 4.281977 14 H 2.139882 1.088977 3.813469 3.402034 2.496460 15 C 3.084115 2.969987 2.253755 2.748048 3.855195 16 H 3.861220 3.659875 2.355515 3.286229 4.743691 17 C 2.747523 2.252320 2.971014 3.084513 3.386225 18 H 3.286554 2.355101 3.661076 3.862056 3.923390 19 O 3.454648 3.805325 2.845904 2.931209 3.935786 20 O 2.930873 2.844684 3.806637 3.455441 3.114877 21 C 3.290039 3.699510 3.700823 3.290700 3.402753 22 H 4.366302 4.698275 4.699586 4.366926 4.395435 23 H 2.931487 3.706709 3.707843 2.932146 2.784669 6 7 8 9 10 6 H 0.000000 7 C 3.994916 0.000000 8 H 4.927774 1.105097 0.000000 9 H 4.516435 1.113047 1.763012 0.000000 10 C 3.482692 1.542253 2.189232 2.175868 0.000000 11 H 4.304556 2.189236 2.315767 2.891032 1.105105 12 H 3.843619 2.175870 2.890634 2.266515 1.113043 13 H 2.496470 3.520228 4.182544 4.218117 2.208481 14 H 4.281979 2.208524 2.491795 2.598131 3.520273 15 C 3.386848 3.131863 3.297082 4.219663 2.775245 16 H 3.923159 3.385794 3.438412 4.438408 2.654687 17 C 3.855745 2.774681 2.775552 3.834654 3.131998 18 H 4.744599 2.654736 2.278162 3.634353 3.386221 19 O 3.115459 4.304677 4.620568 5.333786 3.865000 20 O 3.936815 3.864613 3.993910 4.812996 4.305044 21 C 3.403758 4.641299 4.953676 5.610324 4.641705 22 H 4.396406 5.614911 5.803361 6.615614 5.615314 23 H 2.785763 4.816127 5.334588 5.655124 4.816512 11 12 13 14 15 11 H 0.000000 12 H 1.763004 0.000000 13 H 2.491710 2.598145 0.000000 14 H 4.182259 4.218468 4.872535 0.000000 15 C 2.775682 3.835413 2.601915 3.663759 0.000000 16 H 2.277896 3.634429 2.369946 4.423395 1.071265 17 C 3.296907 4.219831 3.664927 2.600267 1.367201 18 H 3.438386 4.438730 4.424554 2.369205 2.250238 19 O 3.993936 4.813776 2.927280 4.462646 1.407492 20 O 4.620564 5.334313 4.464171 2.925515 2.273375 21 C 4.953706 5.611084 4.069981 4.068260 2.293882 22 H 5.803379 6.616347 4.948705 4.946932 3.039095 23 H 5.334619 5.655976 4.118832 4.117318 2.957732 16 17 18 19 20 16 H 0.000000 17 C 2.250335 0.000000 18 H 2.864352 1.071297 0.000000 19 O 2.065153 2.273357 3.307782 0.000000 20 O 3.307926 1.407577 2.065172 2.331068 0.000000 21 C 3.250502 2.293899 3.250422 1.454754 1.454715 22 H 3.866895 3.039184 3.866717 2.076866 2.076836 23 H 3.915104 2.957702 3.915183 2.083214 2.083234 21 22 23 21 C 0.000000 22 H 1.097012 0.000000 23 H 1.097749 1.865798 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9365241 1.0704933 0.9853235 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.4381813951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000086 0.000000 0.000180 Rot= 1.000000 0.000000 0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124511057186E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.30D-04 Max=7.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.32D-04 Max=1.88D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.67D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.40D-06 Max=9.21D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.65D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.54D-07 Max=4.10D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 32 RMS=7.37D-08 Max=5.84D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.00D-08 Max=7.45D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.06D-09 Max=8.06D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000794941 0.003334317 -0.000936143 2 6 0.015297519 0.005908797 0.012444839 3 6 0.015256494 -0.005895035 0.012399461 4 6 0.000796616 -0.003333273 -0.000943743 5 1 -0.000916994 -0.000235716 -0.000388936 6 1 -0.000915779 0.000234362 -0.000388615 7 6 0.000159061 0.000042460 0.000695920 8 1 -0.000624840 0.000011783 0.000129087 9 1 0.000376663 -0.000155925 -0.000652141 10 6 0.000154195 -0.000043185 0.000695153 11 1 -0.000623207 -0.000012511 0.000129181 12 1 0.000374430 0.000156437 -0.000649667 13 1 0.000778081 -0.000312288 0.000450265 14 1 0.000776606 0.000311886 0.000449966 15 6 -0.014662681 0.003235581 -0.014473914 16 1 0.000758529 -0.000307346 0.001161358 17 6 -0.014702617 -0.003236395 -0.014515728 18 1 0.000760674 0.000307585 0.001163419 19 8 -0.001162337 -0.000633913 0.001181278 20 8 -0.001154122 0.000626867 0.001172358 21 6 -0.001359233 -0.000004792 0.000753890 22 1 -0.000113910 -0.000000234 0.000078398 23 1 -0.000048089 0.000000539 0.000044315 ------------------------------------------------------------------- Cartesian Forces: Max 0.015297519 RMS 0.005053728 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 = 0.000010556 at pt 45 Maximum DWI gradient std dev = 0.010372262 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 0.77328 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.641915 0.719731 1.441585 2 6 0 1.080806 1.375750 0.335200 3 6 0 1.082530 -1.376019 0.333911 4 6 0 0.642742 -0.721589 1.440844 5 1 0 0.134744 1.238052 2.250491 6 1 0 0.136088 -1.241287 2.249201 7 6 0 2.117696 0.772103 -0.576413 8 1 0 2.033730 1.159445 -1.607959 9 1 0 3.104477 1.132756 -0.207608 10 6 0 2.118430 -0.770256 -0.577391 11 1 0 2.034264 -1.156371 -1.609388 12 1 0 3.105754 -1.130443 -0.209599 13 1 0 0.898123 -2.440120 0.195317 14 1 0 0.895399 2.439853 0.197836 15 6 0 -0.637378 -0.680164 -1.010374 16 1 0 -0.211870 -1.435667 -1.638286 17 6 0 -0.637547 0.681204 -1.009485 18 1 0 -0.212783 1.437493 -1.636999 19 8 0 -1.713215 -1.166092 -0.245590 20 8 0 -1.713742 1.165839 -0.244262 21 6 0 -2.370516 -0.000581 0.326407 22 1 0 -3.416107 -0.000626 -0.005493 23 1 0 -2.201375 -0.001196 1.410984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359071 0.000000 3 C 2.411069 2.751771 0.000000 4 C 1.441320 2.411054 1.359042 0.000000 5 H 1.086373 2.140639 3.377121 2.180317 0.000000 6 H 2.180297 3.377095 2.140616 1.086381 2.479339 7 C 2.500598 1.506841 2.552389 2.911345 3.484336 8 H 3.380861 2.175022 3.332300 3.842960 4.301159 9 H 2.992431 2.109250 3.267333 3.495158 3.856509 10 C 2.911430 2.552416 1.506821 2.500660 3.995651 11 H 3.842764 3.331988 2.174961 3.380723 4.923424 12 H 3.495720 3.267755 2.109300 2.992917 4.526446 13 H 3.406389 3.822801 1.088818 2.137734 4.281990 14 H 2.137752 1.088833 3.822880 3.406408 2.497262 15 C 3.099742 2.998251 2.291157 2.765663 3.861213 16 H 3.854906 3.670113 2.359786 3.274342 4.731967 17 C 2.765186 2.289827 2.999257 3.100174 3.396168 18 H 3.274656 2.359396 3.671263 3.855733 3.908085 19 O 3.456809 3.821627 2.862879 2.931241 3.927503 20 O 2.930906 2.861702 3.822887 3.457598 3.105786 21 C 3.291993 3.715641 3.716910 3.292651 3.393028 22 H 4.368122 4.715157 4.716422 4.368745 4.385468 23 H 2.933423 3.718333 3.719443 2.934086 2.774520 6 7 8 9 10 6 H 0.000000 7 C 3.995573 0.000000 8 H 4.923641 1.105066 0.000000 9 H 4.525851 1.113474 1.763007 0.000000 10 C 3.484418 1.542359 2.189290 2.174967 0.000000 11 H 4.301046 2.189294 2.315817 2.889713 1.105073 12 H 3.857058 2.174969 2.889331 2.263200 1.113469 13 H 2.497266 3.521548 4.183094 4.218506 2.207866 14 H 4.281990 2.207909 2.489204 2.598637 3.521587 15 C 3.396753 3.144492 3.297891 4.234689 2.791069 16 H 3.907866 3.380636 3.431945 4.431906 2.645481 17 C 3.861801 2.790552 2.778958 3.853525 3.144654 18 H 4.732876 2.645509 2.263841 3.624947 3.381047 19 O 3.106373 4.306033 4.615600 5.338193 3.866301 20 O 3.928547 3.865912 3.987889 4.818472 4.306389 21 C 3.394046 4.642863 4.948214 5.616510 4.643263 22 H 4.386453 5.616586 5.797791 6.621436 5.616983 23 H 2.775638 4.816857 5.328904 5.661957 4.817240 11 12 13 14 15 11 H 0.000000 12 H 1.763001 0.000000 13 H 2.489135 2.598624 0.000000 14 H 4.182810 4.218848 4.879974 0.000000 15 C 2.779076 3.854222 2.628478 3.680174 0.000000 16 H 2.263617 3.625043 2.367089 4.429113 1.070568 17 C 3.297748 4.234877 3.681371 2.626860 1.361368 18 H 3.431926 4.432206 4.430280 2.366307 2.248869 19 O 3.987937 4.819235 2.938815 4.472620 1.406572 20 O 4.615602 5.338694 4.474150 2.937036 2.270070 21 C 4.948257 5.617244 4.080752 4.079026 2.291852 22 H 5.797825 6.622145 4.960245 4.958464 3.031978 23 H 5.328951 5.662782 4.127116 4.125585 2.961428 16 17 18 19 20 16 H 0.000000 17 C 2.248941 0.000000 18 H 2.873161 1.070594 0.000000 19 O 2.065505 2.270043 3.311490 0.000000 20 O 3.311610 1.406639 2.065524 2.331932 0.000000 21 C 3.252576 2.291859 3.252512 1.455212 1.455181 22 H 3.872014 3.032043 3.871857 2.077450 2.077426 23 H 3.913296 2.961401 3.913377 2.083152 2.083169 21 22 23 21 C 0.000000 22 H 1.097003 0.000000 23 H 1.097687 1.866006 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9291857 1.0659242 0.9816972 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.0991021550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000091 0.000000 0.000151 Rot= 1.000000 0.000000 0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.157646417180E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.01D-04 Max=7.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.18D-04 Max=1.70D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.42D-05 Max=4.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.66D-06 Max=8.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.43D-06 Max=1.49D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.73D-07 Max=3.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=5.20D-08 Max=5.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.85D-09 Max=6.84D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000706842 0.002771286 -0.000526267 2 6 0.016192682 0.006198124 0.012723422 3 6 0.016152219 -0.006183587 0.012678562 4 6 0.000707498 -0.002771527 -0.000534401 5 1 -0.000908985 -0.000227726 -0.000383834 6 1 -0.000907827 0.000226282 -0.000383567 7 6 0.000637873 0.000098255 0.000974017 8 1 -0.000741108 -0.000007411 0.000155483 9 1 0.000470285 -0.000170856 -0.000809019 10 6 0.000631345 -0.000098663 0.000972928 11 1 -0.000739464 0.000006553 0.000155621 12 1 0.000467767 0.000171497 -0.000806357 13 1 0.001066374 -0.000401282 0.000656806 14 1 0.001065369 0.000401131 0.000657011 15 6 -0.015416427 0.002475473 -0.015391480 16 1 0.000543051 -0.000282144 0.000936398 17 6 -0.015454629 -0.002475007 -0.015432764 18 1 0.000544961 0.000282201 0.000938305 19 8 -0.001640557 -0.000638034 0.001214639 20 8 -0.001633557 0.000630040 0.001205148 21 6 -0.001547100 -0.000004819 0.000851077 22 1 -0.000136356 -0.000000322 0.000096944 23 1 -0.000060256 0.000000535 0.000051328 ------------------------------------------------------------------- Cartesian Forces: Max 0.016192682 RMS 0.005287481 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 = 0.000006429 at pt 34 Maximum DWI gradient std dev = 0.007221740 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 1.03106 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642526 0.721994 1.441184 2 6 0 1.094904 1.381043 0.346252 3 6 0 1.096594 -1.381299 0.344925 4 6 0 0.643353 -0.723852 1.440436 5 1 0 0.125535 1.235917 2.246843 6 1 0 0.126891 -1.239167 2.245553 7 6 0 2.118447 0.772195 -0.575477 8 1 0 2.025681 1.159271 -1.606412 9 1 0 3.109845 1.131093 -0.216481 10 6 0 2.119175 -0.770349 -0.576456 11 1 0 2.026232 -1.156205 -1.607839 12 1 0 3.111094 -1.128773 -0.218445 13 1 0 0.910361 -2.444513 0.203016 14 1 0 0.907629 2.444245 0.205539 15 6 0 -0.650849 -0.678052 -1.023761 16 1 0 -0.206988 -1.439296 -1.630664 17 6 0 -0.651051 0.679092 -1.022907 18 1 0 -0.207882 1.441126 -1.629360 19 8 0 -1.714423 -1.166500 -0.244817 20 8 0 -1.714946 1.166241 -0.243495 21 6 0 -2.371904 -0.000585 0.327164 22 1 0 -3.417615 -0.000630 -0.004400 23 1 0 -2.202021 -0.001190 1.411554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355680 0.000000 3 C 2.414913 2.762343 0.000000 4 C 1.445846 2.414895 1.355658 0.000000 5 H 1.086500 2.138454 3.377879 2.181541 0.000000 6 H 2.181523 3.377853 2.138437 1.086507 2.475085 7 C 2.499557 1.505961 2.555164 2.911694 3.486004 8 H 3.375229 2.174494 3.335479 3.839305 4.296976 9 H 3.000480 2.106925 3.268099 3.502824 3.871054 10 C 2.911778 2.555192 1.505946 2.499612 3.996338 11 H 3.839117 3.335187 2.174438 3.375095 4.918686 12 H 3.503360 3.268498 2.106980 3.000931 4.536845 13 H 3.410508 3.832682 1.088689 2.136159 4.282376 14 H 2.136175 1.088702 3.832744 3.410520 2.497728 15 C 3.115911 3.027286 2.328393 2.783761 3.868191 16 H 3.850857 3.682041 2.367623 3.265975 4.722541 17 C 2.783330 2.327163 3.028273 3.116375 3.406523 18 H 3.266280 2.367256 3.683143 3.851672 3.895924 19 O 3.458932 3.838183 2.880234 2.931744 3.919875 20 O 2.931411 2.879096 3.839395 3.459718 3.097419 21 C 3.293926 3.732026 3.733251 3.294581 3.383977 22 H 4.369971 4.732315 4.733536 4.370591 4.376192 23 H 2.935187 3.730302 3.731388 2.935852 2.765078 6 7 8 9 10 6 H 0.000000 7 C 3.996259 0.000000 8 H 4.918897 1.105107 0.000000 9 H 4.536272 1.113802 1.762984 0.000000 10 C 3.486075 1.542545 2.189289 2.174049 0.000000 11 H 4.296861 2.189293 2.315477 2.888222 1.105113 12 H 3.871555 2.174051 2.887857 2.259867 1.113797 13 H 2.497728 3.523171 4.183925 4.218847 2.207178 14 H 4.282375 2.207219 2.486838 2.598504 3.523205 15 C 3.407073 3.158034 3.298341 4.250592 2.807425 16 H 3.895714 3.378130 3.426069 4.428114 2.640053 17 C 3.868817 2.806952 2.781357 3.872850 3.158219 18 H 4.723451 2.640065 2.251394 3.619345 3.378524 19 O 3.098009 4.307988 4.609938 5.343528 3.868254 20 O 3.920933 3.867866 3.981191 4.824995 4.308332 21 C 3.385008 4.644912 4.941937 5.623684 4.645305 22 H 4.377190 5.618841 5.791484 6.628236 5.619231 23 H 2.766220 4.817973 5.322430 5.669964 4.818353 11 12 13 14 15 11 H 0.000000 12 H 1.762979 0.000000 13 H 2.486785 2.598466 0.000000 14 H 4.183641 4.219179 4.888760 0.000000 15 C 2.781464 3.873487 2.657583 3.699834 0.000000 16 H 2.251207 3.619455 2.370931 4.438006 1.069970 17 C 3.298228 4.250796 3.701055 2.655999 1.357144 18 H 3.426056 4.428393 4.439173 2.370120 2.248084 19 O 3.981260 4.825736 2.953534 4.485025 1.405889 20 O 4.609947 5.344004 4.486553 2.951750 2.267716 21 C 4.941993 5.624390 4.094077 4.092350 2.290413 22 H 5.791532 6.628919 4.974633 4.972849 3.025391 23 H 5.322492 5.670761 4.137308 4.135765 2.965643 16 17 18 19 20 16 H 0.000000 17 C 2.248138 0.000000 18 H 2.880422 1.069990 0.000000 19 O 2.065756 2.267684 3.314564 0.000000 20 O 3.314664 1.405941 2.065774 2.332741 0.000000 21 C 3.254203 2.290413 3.254153 1.455610 1.455586 22 H 3.875902 3.025435 3.875763 2.077960 2.077941 23 H 3.911955 2.965619 3.912036 2.083090 2.083105 21 22 23 21 C 0.000000 22 H 1.097017 0.000000 23 H 1.097616 1.866172 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9214588 1.0609890 0.9778445 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.7225105351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000095 0.000000 0.000121 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.191306743312E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.78D-04 Max=6.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.60D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.22D-05 Max=3.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.01D-06 Max=7.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.26D-06 Max=1.27D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.21D-07 Max=2.69D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=3.46D-08 Max=2.89D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.27D-09 Max=5.49D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000615692 0.002158837 -0.000193904 2 6 0.016140298 0.005988841 0.012375078 3 6 0.016102448 -0.005974806 0.012333169 4 6 0.000615147 -0.002160055 -0.000201883 5 1 -0.000836789 -0.000205899 -0.000357182 6 1 -0.000835754 0.000204488 -0.000356960 7 6 0.001113566 0.000137108 0.001195734 8 1 -0.000815002 -0.000028937 0.000178480 9 1 0.000526737 -0.000163878 -0.000915976 10 6 0.001105823 -0.000137055 0.001194339 11 1 -0.000813427 0.000028021 0.000178629 12 1 0.000524126 0.000164623 -0.000913286 13 1 0.001304102 -0.000457352 0.000833292 14 1 0.001303619 0.000457471 0.000833967 15 6 -0.015323895 0.001759324 -0.015372144 16 1 0.000282915 -0.000232032 0.000647539 17 6 -0.015357996 -0.001757726 -0.015410424 18 1 0.000284503 0.000231989 0.000649154 19 8 -0.002035645 -0.000575467 0.001121071 20 8 -0.002030286 0.000566914 0.001111237 21 6 -0.001652060 -0.000004527 0.000900421 22 1 -0.000152329 -0.000000390 0.000114683 23 1 -0.000065793 0.000000507 0.000054965 ------------------------------------------------------------------- Cartesian Forces: Max 0.016140298 RMS 0.005232991 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 = 0.000003884 at pt 34 Maximum DWI gradient std dev = 0.005231133 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 1.28885 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643066 0.723758 1.441056 2 6 0 1.109046 1.386151 0.357074 3 6 0 1.110704 -1.386396 0.355712 4 6 0 0.643893 -0.725617 1.440302 5 1 0 0.117069 1.233977 2.243426 6 1 0 0.118436 -1.237241 2.242138 7 6 0 2.119614 0.772314 -0.574345 8 1 0 2.016833 1.158886 -1.604626 9 1 0 3.115808 1.129562 -0.226443 10 6 0 2.120335 -0.770467 -0.575325 11 1 0 2.017400 -1.155830 -1.606051 12 1 0 3.117028 -1.127232 -0.228379 13 1 0 0.925115 -2.449441 0.212562 14 1 0 0.922380 2.449174 0.215094 15 6 0 -0.664326 -0.676531 -1.037203 16 1 0 -0.204850 -1.442192 -1.625756 17 6 0 -0.664556 0.677573 -1.036381 18 1 0 -0.205727 1.444026 -1.624438 19 8 0 -1.715894 -1.166860 -0.244120 20 8 0 -1.716415 1.166596 -0.242804 21 6 0 -2.373395 -0.000589 0.327972 22 1 0 -3.419300 -0.000634 -0.003094 23 1 0 -2.202704 -0.001185 1.412158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353115 0.000000 3 C 2.418555 2.772548 0.000000 4 C 1.449375 2.418535 1.353099 0.000000 5 H 1.086643 2.136703 3.378924 2.182329 0.000000 6 H 2.182312 3.378899 2.136690 1.086649 2.471218 7 C 2.498878 1.505186 2.557915 2.912104 3.487571 8 H 3.369385 2.173475 3.338032 3.835088 4.292114 9 H 3.009931 2.105569 3.269463 3.511423 3.886334 10 C 2.912185 2.557943 1.505175 2.498928 3.997027 11 H 3.834906 3.337759 2.173423 3.369253 4.913339 12 H 3.511932 3.269838 2.105627 3.010347 4.548063 13 H 3.414372 3.842718 1.088577 2.134947 4.283096 14 H 2.134962 1.088587 3.842764 3.414379 2.497871 15 C 3.132388 3.056716 2.365344 2.802120 3.875970 16 H 3.849109 3.695601 2.379077 3.261066 4.715515 17 C 2.801732 2.364205 3.057685 3.132879 3.417258 18 H 3.261364 2.378733 3.696657 3.849913 3.886989 19 O 3.461062 3.854814 2.897870 2.932672 3.913011 20 O 2.932344 2.896772 3.855981 3.461844 3.089910 21 C 3.295857 3.748505 3.749690 3.296508 3.375726 22 H 4.371857 4.749612 4.750791 4.372473 4.367725 23 H 2.936799 3.742405 3.743469 2.937466 2.756443 6 7 8 9 10 6 H 0.000000 7 C 3.996948 0.000000 8 H 4.913545 1.105207 0.000000 9 H 4.547514 1.114030 1.762951 0.000000 10 C 3.487631 1.542781 2.189196 2.173199 0.000000 11 H 4.291998 2.189202 2.314717 2.886665 1.105213 12 H 3.886787 2.173201 2.886317 2.256795 1.114024 13 H 2.497866 3.525018 4.184979 4.219137 2.206415 14 H 4.283093 2.206455 2.484764 2.597587 3.525046 15 C 3.417775 3.172335 3.298384 4.267167 2.824268 16 H 3.886788 3.378259 3.420809 4.427049 2.638390 17 C 3.876631 2.823837 2.782878 3.892485 3.172540 18 H 4.716426 2.638391 2.240864 3.617440 3.378636 19 O 3.090501 4.310518 4.603621 5.349693 3.870850 20 O 3.914083 3.870464 3.973884 4.832392 4.310850 21 C 3.376767 4.647438 4.934918 5.631692 4.647823 22 H 4.368734 5.621685 5.784542 6.635877 5.622067 23 H 2.757606 4.819432 5.315190 5.678924 4.819808 11 12 13 14 15 11 H 0.000000 12 H 1.762946 0.000000 13 H 2.484727 2.597527 0.000000 14 H 4.184697 4.219458 4.898616 0.000000 15 C 2.782979 3.893067 2.689135 3.722354 0.000000 16 H 2.240711 3.617559 2.381341 4.449956 1.069463 17 C 3.298299 4.267384 3.723590 2.687588 1.354104 18 H 3.420801 4.427307 4.451118 2.380510 2.247647 19 O 3.973973 4.833110 2.971280 4.499675 1.405418 20 O 4.603637 5.350142 4.501195 2.969498 2.266070 21 C 4.934987 5.632370 4.109788 4.108067 2.289435 22 H 5.784605 6.636532 4.991703 4.989925 3.019287 23 H 5.315267 5.679691 4.149246 4.147695 2.970196 16 17 18 19 20 16 H 0.000000 17 C 2.247687 0.000000 18 H 2.886218 1.069479 0.000000 19 O 2.065910 2.266037 3.317018 0.000000 20 O 3.317101 1.405459 2.065927 2.333456 0.000000 21 C 3.255435 2.289430 3.255395 1.455947 1.455929 22 H 3.878635 3.019315 3.878511 2.078405 2.078390 23 H 3.911118 2.970178 3.911198 2.083036 2.083048 21 22 23 21 C 0.000000 22 H 1.097052 0.000000 23 H 1.097541 1.866291 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9135610 1.0557419 0.9738132 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.3171025535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000100 0.000000 0.000092 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224166429863E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.62D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.60D-04 Max=6.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.02D-04 Max=1.53D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.05D-05 Max=3.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.46D-06 Max=7.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.12D-06 Max=1.07D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.96D-07 Max=2.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.79D-08 Max=2.15D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.69D-09 Max=3.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000546767 0.001628593 0.000032258 2 6 0.015539579 0.005475232 0.011714730 3 6 0.015505386 -0.005462512 0.011677049 4 6 0.000545080 -0.001630444 0.000024838 5 1 -0.000732885 -0.000177480 -0.000319100 6 1 -0.000732041 0.000176185 -0.000318924 7 6 0.001527679 0.000154031 0.001349930 8 1 -0.000850829 -0.000049130 0.000198179 9 1 0.000548675 -0.000141016 -0.000974194 10 6 0.001519208 -0.000153482 0.001348320 11 1 -0.000849387 0.000048213 0.000198318 12 1 0.000546126 0.000141831 -0.000971621 13 1 0.001478356 -0.000480951 0.000966224 14 1 0.001478367 0.000481309 0.000967290 15 6 -0.014762002 0.001207499 -0.014773334 16 1 0.000035587 -0.000177941 0.000359546 17 6 -0.014790916 -0.001205053 -0.014807161 18 1 0.000036837 0.000177853 0.000360814 19 8 -0.002335474 -0.000472315 0.000936136 20 8 -0.002331909 0.000463613 0.000926089 21 6 -0.001695451 -0.000004064 0.000916865 22 1 -0.000163011 -0.000000437 0.000131941 23 1 -0.000063741 0.000000467 0.000055805 ------------------------------------------------------------------- Cartesian Forces: Max 0.015539579 RMS 0.005015772 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 = 0.000002343 at pt 34 Maximum DWI gradient std dev = 0.003922162 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 = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 1.54665 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643571 0.725134 1.441119 2 6 0 1.123175 1.390961 0.367705 3 6 0 1.124802 -1.391194 0.366309 4 6 0 0.644396 -0.726995 1.440357 5 1 0 0.109434 1.232252 2.240271 6 1 0 0.110810 -1.235530 2.238984 7 6 0 2.121184 0.772443 -0.573040 8 1 0 2.007320 1.158295 -1.602586 9 1 0 3.122196 1.128270 -0.237294 10 6 0 2.121897 -0.770595 -0.574021 11 1 0 2.007902 -1.155248 -1.604008 12 1 0 3.123388 -1.125931 -0.239204 13 1 0 0.942180 -2.454744 0.223798 14 1 0 0.939448 2.454481 0.226343 15 6 0 -0.677796 -0.675432 -1.050586 16 1 0 -0.205277 -1.444438 -1.623474 17 6 0 -0.678050 0.676476 -1.049793 18 1 0 -0.206141 1.446273 -1.622145 19 8 0 -1.717619 -1.167159 -0.243539 20 8 0 -1.718138 1.166888 -0.242231 21 6 0 -2.374979 -0.000593 0.328826 22 1 0 -3.421160 -0.000639 -0.001532 23 1 0 -2.203358 -0.001180 1.412786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351133 0.000000 3 C 2.421909 2.782156 0.000000 4 C 1.452130 2.421890 1.351122 0.000000 5 H 1.086791 2.135267 3.380115 2.182818 0.000000 6 H 2.182803 3.380092 2.135257 1.086796 2.467783 7 C 2.498482 1.504522 2.560562 2.912557 3.489023 8 H 3.363268 2.172070 3.339952 3.830324 4.286606 9 H 3.020459 2.105022 3.271333 3.520798 3.902035 10 C 2.912635 2.560589 1.504514 2.498526 3.997705 11 H 3.830147 3.339696 2.172023 3.363139 4.907424 12 H 3.521280 3.271686 2.105078 3.020840 4.559905 13 H 3.417991 3.852650 1.088484 2.133965 4.284107 14 H 2.133978 1.088492 3.852683 3.417993 2.497734 15 C 3.148998 3.086263 2.401930 2.820575 3.884421 16 H 3.849587 3.710669 2.393990 3.259407 4.710864 17 C 2.820229 2.400875 3.087213 3.149515 3.428344 18 H 3.259699 2.393667 3.711682 3.850380 3.881192 19 O 3.463245 3.871396 2.915728 2.934001 3.906995 20 O 2.933681 2.914668 3.872521 3.464024 3.083360 21 C 3.297806 3.764972 3.766119 3.298452 3.368359 22 H 4.373789 4.766956 4.768095 4.374401 4.360138 23 H 2.938255 3.754474 3.755517 2.938923 2.748654 6 7 8 9 10 6 H 0.000000 7 C 3.997629 0.000000 8 H 4.907627 1.105356 0.000000 9 H 4.559381 1.114165 1.762916 0.000000 10 C 3.489074 1.543038 2.188993 2.172481 0.000000 11 H 4.286489 2.188999 2.313543 2.885136 1.105362 12 H 3.902442 2.172482 2.884806 2.254202 1.114158 13 H 2.497726 3.527000 4.186197 4.219368 2.205584 14 H 4.284104 2.205622 2.483028 2.595802 3.527022 15 C 3.428830 3.187269 3.298045 4.284241 2.841558 16 H 3.880997 3.380887 3.416173 4.428589 2.640295 17 C 3.885115 2.841165 2.783692 3.912307 3.187488 18 H 4.711777 2.640287 2.232201 3.618946 3.381247 19 O 3.083950 4.313588 4.596728 5.356570 3.874064 20 O 3.908080 3.873683 3.966065 4.840491 4.313908 21 C 3.369410 4.650423 4.927262 5.640369 4.650799 22 H 4.361156 5.625110 5.777101 6.644211 5.625483 23 H 2.749836 4.821168 5.307227 5.688581 4.821539 11 12 13 14 15 11 H 0.000000 12 H 1.762912 0.000000 13 H 2.483007 2.595723 0.000000 14 H 4.185919 4.219677 4.909226 0.000000 15 C 2.783787 3.912836 2.722926 3.747316 0.000000 16 H 2.232078 3.619069 2.397872 4.464727 1.069040 17 C 3.297984 4.284466 3.748562 2.721420 1.351908 18 H 3.416171 4.428828 4.465879 2.397033 2.247392 19 O 3.966172 4.841185 2.991791 4.516311 1.405117 20 O 4.596751 5.356995 4.517820 2.990020 2.264927 21 C 4.927344 5.641018 4.127643 4.125932 2.288802 22 H 5.777176 6.644838 5.011202 5.009436 3.013620 23 H 5.307318 5.689319 4.162701 4.161147 2.974921 16 17 18 19 20 16 H 0.000000 17 C 2.247421 0.000000 18 H 2.890711 1.069052 0.000000 19 O 2.065982 2.264893 3.318907 0.000000 20 O 3.318977 1.405149 2.065999 2.334047 0.000000 21 C 3.256343 2.288795 3.256311 1.456228 1.456214 22 H 3.880355 3.013634 3.880243 2.078794 2.078784 23 H 3.910779 2.974908 3.910857 2.082993 2.083003 21 22 23 21 C 0.000000 22 H 1.097101 0.000000 23 H 1.097462 1.866370 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9056609 1.0502309 0.9696421 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.8904768009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000106 0.000000 0.000068 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.255498704077E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.66D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.46D-04 Max=5.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.72D-05 Max=1.48D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=3.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.00D-06 Max=6.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.01D-06 Max=9.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.83D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.73D-08 Max=1.91D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.85D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000504401 0.001209093 0.000173807 2 6 0.014646649 0.004809415 0.010905928 3 6 0.014616470 -0.004798405 0.010872969 4 6 0.000501708 -0.001211297 0.000167154 5 1 -0.000618325 -0.000147072 -0.000276097 6 1 -0.000617711 0.000145941 -0.000275971 7 6 0.001855525 0.000151354 0.001438451 8 1 -0.000854057 -0.000065593 0.000214396 9 1 0.000543372 -0.000110054 -0.000990111 10 6 0.001846810 -0.000150352 0.001436736 11 1 -0.000852800 0.000064714 0.000214507 12 1 0.000541000 0.000110908 -0.000987760 13 1 0.001587729 -0.000476159 0.001052427 14 1 0.001588161 0.000476702 0.001053778 15 6 -0.013952712 0.000816645 -0.013839455 16 1 -0.000172100 -0.000129978 0.000107282 17 6 -0.013976246 -0.000813690 -0.013868118 18 1 -0.000171156 0.000129893 0.000108213 19 8 -0.002550651 -0.000353194 0.000693562 20 8 -0.002548826 0.000344713 0.000683388 21 6 -0.001693357 -0.000003544 0.000911644 22 1 -0.000169465 -0.000000464 0.000148779 23 1 -0.000054420 0.000000424 0.000054491 ------------------------------------------------------------------- Cartesian Forces: Max 0.014646649 RMS 0.004712103 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 = 0.000001395 at pt 34 Maximum DWI gradient std dev = 0.003066256 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.80446 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.644071 0.726212 1.441316 2 6 0 1.137260 1.395396 0.378168 3 6 0 1.138860 -1.395619 0.376742 4 6 0 0.644893 -0.728076 1.440548 5 1 0 0.102673 1.230755 2.237403 6 1 0 0.104055 -1.234045 2.236116 7 6 0 2.123137 0.772568 -0.571587 8 1 0 1.997297 1.157515 -1.600278 9 1 0 3.128862 1.127283 -0.248827 10 6 0 2.123841 -0.770720 -0.572571 11 1 0 1.997892 -1.154477 -1.601698 12 1 0 3.130025 -1.124932 -0.250711 13 1 0 0.961295 -2.460256 0.236518 14 1 0 0.958569 2.460000 0.239080 15 6 0 -0.691256 -0.674631 -1.063824 16 1 0 -0.208020 -1.446133 -1.623614 17 6 0 -0.691531 0.675678 -1.063058 18 1 0 -0.208874 1.447969 -1.622276 19 8 0 -1.719593 -1.167388 -0.243114 20 8 0 -1.720110 1.167112 -0.241813 21 6 0 -2.376650 -0.000596 0.329724 22 1 0 -3.423197 -0.000645 0.000329 23 1 0 -2.203907 -0.001175 1.413426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349565 0.000000 3 C 2.424933 2.791016 0.000000 4 C 1.454288 2.424914 1.349556 0.000000 5 H 1.086937 2.134065 3.381359 2.183117 0.000000 6 H 2.183102 3.381338 2.134058 1.086941 2.464801 7 C 2.498312 1.503962 2.563038 2.913044 3.490363 8 H 3.356864 2.170368 3.341260 3.825059 4.280510 9 H 3.031769 2.105109 3.273604 3.530785 3.917891 10 C 2.913119 2.563065 1.503955 2.498350 3.998371 11 H 3.824887 3.341019 2.170325 3.356738 4.901009 12 H 3.531240 3.273936 2.105162 3.032118 4.572181 13 H 3.421367 3.862264 1.088413 2.133131 4.285363 14 H 2.133143 1.088419 3.862286 3.421365 2.497378 15 C 3.165626 3.115738 2.438109 2.839019 3.893446 16 H 3.852134 3.727089 2.412066 3.260699 4.708473 17 C 2.838710 2.437130 3.116669 3.166164 3.439755 18 H 3.260988 2.411766 3.728063 3.852918 3.878320 19 O 3.465535 3.887860 2.933779 2.935729 3.901885 20 O 2.935417 2.932756 3.888947 3.466311 3.077841 21 C 3.299794 3.781362 3.782474 3.300435 3.361920 22 H 4.375779 4.784294 4.785395 4.376385 4.353460 23 H 2.939533 3.766374 3.767397 2.940201 2.741697 6 7 8 9 10 6 H 0.000000 7 C 3.998298 0.000000 8 H 4.901209 1.105543 0.000000 9 H 4.571682 1.114217 1.762888 0.000000 10 C 3.490405 1.543288 2.188672 2.171932 0.000000 11 H 4.280394 2.188680 2.311993 2.883710 1.105548 12 H 3.918254 2.171933 2.883396 2.252216 1.114211 13 H 2.497368 3.529031 4.187528 4.219519 2.204693 14 H 4.285361 2.204728 2.481665 2.593137 3.529048 15 C 3.440214 3.202732 3.297402 4.301676 2.859254 16 H 3.878130 3.385807 3.412177 4.432527 2.645459 17 C 3.894169 2.858896 2.783984 3.932216 3.202962 18 H 4.709386 2.645447 2.225317 3.623490 3.386151 19 O 3.078428 4.317163 4.589372 5.364052 3.877869 20 O 3.902982 3.877495 3.957857 4.849141 4.317471 21 C 3.362978 4.653840 4.919099 5.649557 4.654207 22 H 4.354484 5.629100 5.769318 6.653103 5.629464 23 H 2.742896 4.823098 5.298594 5.698678 4.823462 11 12 13 14 15 11 H 0.000000 12 H 1.762885 0.000000 13 H 2.481659 2.593043 0.000000 14 H 4.187255 4.219817 4.920257 0.000000 15 C 2.784076 3.932698 2.758672 3.774307 0.000000 16 H 2.225218 3.623614 2.419884 4.482012 1.068689 17 C 3.297363 4.301906 3.775555 2.757208 1.350310 18 H 3.412179 4.432748 4.483150 2.419045 2.247219 19 O 3.957981 4.849810 3.014750 4.534645 1.404938 20 O 4.589401 5.364453 4.536136 3.012996 2.264124 21 C 4.919192 5.650177 4.147347 4.145652 2.288417 22 H 5.769405 6.653703 5.032817 5.031069 3.008352 23 H 5.298698 5.699388 4.177403 4.175851 2.979669 16 17 18 19 20 16 H 0.000000 17 C 2.247240 0.000000 18 H 2.894102 1.068698 0.000000 19 O 2.065994 2.264091 3.320309 0.000000 20 O 3.320367 1.404964 2.066009 2.334500 0.000000 21 C 3.257002 2.288408 3.256977 1.456458 1.456448 22 H 3.881236 3.008356 3.881135 2.079140 2.079133 23 H 3.910893 2.979662 3.910968 2.082964 2.082972 21 22 23 21 C 0.000000 22 H 1.097162 0.000000 23 H 1.097384 1.866417 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8978794 1.0444944 0.9653589 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.4486968078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000114 0.000000 0.000049 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284924303926E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.69D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.35D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=2.97D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.62D-06 Max=5.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.21D-07 Max=8.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.73D-07 Max=1.68D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.71D-08 Max=2.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.85D-09 Max=4.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000487307 0.000891054 0.000259167 2 6 0.013618644 0.004096902 0.010039148 3 6 0.013592420 -0.004087688 0.010010896 4 6 0.000483794 -0.000893408 0.000253341 5 1 -0.000506070 -0.000117619 -0.000232611 6 1 -0.000505702 0.000116673 -0.000232541 7 6 0.002093446 0.000134855 0.001469871 8 1 -0.000830708 -0.000077098 0.000226929 9 1 0.000519174 -0.000077905 -0.000972312 10 6 0.002084888 -0.000133494 0.001468155 11 1 -0.000829669 0.000076285 0.000227009 12 1 0.000517046 0.000078769 -0.000970251 13 1 0.001637352 -0.000448947 0.001094947 14 1 0.001638108 0.000449613 0.001096473 15 6 -0.013024678 0.000550195 -0.012734783 16 1 -0.000332025 -0.000091730 -0.000094552 17 6 -0.013043163 -0.000547053 -0.012758149 18 1 -0.000331329 0.000091676 -0.000093901 19 8 -0.002700027 -0.000237603 0.000422058 20 8 -0.002699787 0.000229649 0.000411858 21 6 -0.001657510 -0.000003037 0.000892512 22 1 -0.000172553 -0.000000472 0.000165175 23 1 -0.000038958 0.000000382 0.000051562 ------------------------------------------------------------------- Cartesian Forces: Max 0.013618644 RMS 0.004368777 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000800 at pt 34 Maximum DWI gradient std dev = 0.002548615 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.06229 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.644598 0.727060 1.441615 2 6 0 1.151293 1.399414 0.388479 3 6 0 1.152866 -1.399629 0.387025 4 6 0 0.645415 -0.728926 1.440841 5 1 0 0.096788 1.229488 2.234834 6 1 0 0.098173 -1.232789 2.233547 7 6 0 2.125447 0.772679 -0.570012 8 1 0 1.986928 1.156579 -1.597697 9 1 0 3.135688 1.126619 -0.260842 10 6 0 2.126143 -0.770829 -0.570997 11 1 0 1.987535 -1.153550 -1.599115 12 1 0 3.136824 -1.124257 -0.262703 13 1 0 0.982164 -2.465817 0.250498 14 1 0 0.979449 2.465568 0.253080 15 6 0 -0.704710 -0.674041 -1.076856 16 1 0 -0.212803 -1.447383 -1.625904 17 6 0 -0.705002 0.675091 -1.076112 18 1 0 -0.213648 1.449220 -1.624559 19 8 0 -1.721817 -1.167547 -0.242879 20 8 0 -1.722335 1.167265 -0.241586 21 6 0 -2.378396 -0.000599 0.330667 22 1 0 -3.425412 -0.000651 0.002539 23 1 0 -2.204271 -0.001171 1.414070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348294 0.000000 3 C 2.427612 2.799044 0.000000 4 C 1.455986 2.427594 1.348287 0.000000 5 H 1.087072 2.133046 3.382596 2.183301 0.000000 6 H 2.183288 3.382578 2.133039 1.087076 2.462278 7 C 2.498328 1.503489 2.565298 2.913562 3.491603 8 H 3.350187 2.168444 3.342002 3.819359 4.273902 9 H 3.043606 2.105672 3.276162 3.541219 3.933686 10 C 2.913632 2.565323 1.503483 2.498361 3.999029 11 H 3.819190 3.341774 2.168404 3.350064 4.894176 12 H 3.541647 3.276474 2.105722 3.043923 4.584716 13 H 3.424496 3.871390 1.088364 2.132395 4.286813 14 H 2.132405 1.088369 3.871403 3.424492 2.496865 15 C 3.182202 3.145023 2.473866 2.857385 3.902962 16 H 3.856554 3.744696 2.432944 3.264605 4.708161 17 C 2.857109 2.472954 3.145935 3.182757 3.451462 18 H 3.264893 2.432666 3.745633 3.857329 3.878088 19 O 3.467993 3.904186 2.952024 2.937872 3.897713 20 O 2.937570 2.951036 3.905237 3.468767 3.073392 21 C 3.301846 3.797642 3.798720 3.302481 3.356412 22 H 4.377840 4.801600 4.802666 4.378439 4.347675 23 H 2.940600 3.778000 3.779004 2.941267 2.735516 6 7 8 9 10 6 H 0.000000 7 C 3.998960 0.000000 8 H 4.894375 1.105759 0.000000 9 H 4.584242 1.114202 1.762875 0.000000 10 C 3.491638 1.543508 2.188240 2.171563 0.000000 11 H 4.273788 2.188248 2.310129 2.882429 1.105764 12 H 3.934011 2.171563 2.882131 2.250876 1.114196 13 H 2.496854 3.531032 4.188929 4.219565 2.203753 14 H 4.286811 2.203785 2.480694 2.589646 3.531045 15 C 3.451897 3.218645 3.296567 4.319364 2.877323 16 H 3.877901 3.392786 3.408846 4.438611 2.653530 17 C 3.903709 2.876996 2.783948 3.952144 3.218883 18 H 4.709075 2.653516 2.220111 3.630681 3.393115 19 O 3.073973 4.321219 4.581690 5.372046 3.882247 20 O 3.898820 3.881880 3.949403 4.858231 4.321516 21 C 3.357476 4.657659 4.910571 5.659119 4.658017 22 H 4.348703 5.633640 5.761368 6.662442 5.633993 23 H 2.736727 4.825130 5.289354 5.708975 4.825489 11 12 13 14 15 11 H 0.000000 12 H 1.762873 0.000000 13 H 2.480702 2.589540 0.000000 14 H 4.188661 4.219851 4.931387 0.000000 15 C 2.784038 3.952584 2.796046 3.802929 0.000000 16 H 2.220032 3.630803 2.446638 4.501470 1.068402 17 C 3.296547 4.319597 3.804173 2.794626 1.349133 18 H 3.408851 4.438817 4.502591 2.445807 2.247078 19 O 3.949540 4.858874 3.039809 4.554376 1.404840 20 O 4.581725 5.372425 4.555848 3.038080 2.263547 21 C 4.910673 5.659713 4.168584 4.166909 2.288203 22 H 5.761464 6.663016 5.056210 5.054484 3.003460 23 H 5.289470 5.709657 4.193059 4.191512 2.984317 16 17 18 19 20 16 H 0.000000 17 C 2.247093 0.000000 18 H 2.896603 1.068409 0.000000 19 O 2.065960 2.263517 3.321308 0.000000 20 O 3.321356 1.404861 2.065974 2.334812 0.000000 21 C 3.257476 2.288194 3.257456 1.456647 1.456639 22 H 3.881458 3.003456 3.881366 2.079450 2.079446 23 H 3.911382 2.984316 3.911454 2.082948 2.082955 21 22 23 21 C 0.000000 22 H 1.097228 0.000000 23 H 1.097306 1.866442 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8902967 1.0385613 0.9609809 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.9962915399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000124 0.000000 0.000036 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312268226441E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.13D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=5.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.45D-07 Max=7.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.64D-07 Max=1.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=2.62D-08 Max=2.16D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=3.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000493573 0.000655038 0.000310691 2 6 0.012548127 0.003404423 0.009166601 3 6 0.012525580 -0.003396894 0.009142748 4 6 0.000489447 -0.000657388 0.000305656 5 1 -0.000403374 -0.000090953 -0.000191607 6 1 -0.000403245 0.000090191 -0.000191601 7 6 0.002249157 0.000111062 0.001456252 8 1 -0.000786957 -0.000083350 0.000235662 9 1 0.000483539 -0.000049302 -0.000929549 10 6 0.002241047 -0.000109459 0.001454609 11 1 -0.000786144 0.000082618 0.000235713 12 1 0.000481679 0.000050150 -0.000927815 13 1 0.001635736 -0.000405887 0.001100083 14 1 0.001636720 0.000406611 0.001101688 15 6 -0.012052387 0.000371347 -0.011567054 16 1 -0.000446037 -0.000063284 -0.000244016 17 6 -0.012066488 -0.000368283 -0.011585464 18 1 -0.000445521 0.000063271 -0.000243560 19 8 -0.002802340 -0.000138107 0.000143868 20 8 -0.002803453 0.000130901 0.000133788 21 6 -0.001596783 -0.000002580 0.000864771 22 1 -0.000172969 -0.000000473 0.000181061 23 1 -0.000018906 0.000000348 0.000047474 ------------------------------------------------------------------- Cartesian Forces: Max 0.012548127 RMS 0.004014244 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 = 0.000000420 at pt 34 Maximum DWI gradient std dev = 0.002304099 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.32013 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.645183 0.727729 1.442000 2 6 0 1.165276 1.402999 0.398650 3 6 0 1.166825 -1.403205 0.397171 4 6 0 0.645995 -0.729598 1.441221 5 1 0 0.091753 1.228444 2.232564 6 1 0 0.093139 -1.231755 2.231276 7 6 0 2.128093 0.772768 -0.568336 8 1 0 1.976377 1.155525 -1.594837 9 1 0 3.142589 1.126260 -0.273156 10 6 0 2.128779 -0.770916 -0.569323 11 1 0 1.976994 -1.152506 -1.596253 12 1 0 3.143700 -1.123886 -0.274996 13 1 0 1.004480 -2.471281 0.265509 14 1 0 1.001779 2.471040 0.268113 15 6 0 -0.718162 -0.673601 -1.089640 16 1 0 -0.219357 -1.448287 -1.630047 17 6 0 -0.718469 0.674655 -1.088915 18 1 0 -0.220195 1.450125 -1.628697 19 8 0 -1.724305 -1.167642 -0.242863 20 8 0 -1.724825 1.167354 -0.241579 21 6 0 -2.380211 -0.000602 0.331656 22 1 0 -3.427807 -0.000657 0.005153 23 1 0 -2.204365 -0.001166 1.414705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347244 0.000000 3 C 2.429950 2.806205 0.000000 4 C 1.457327 2.429933 1.347239 0.000000 5 H 1.087194 2.132173 3.383789 2.183423 0.000000 6 H 2.183411 3.383773 2.132168 1.087198 2.460199 7 C 2.498500 1.503086 2.567314 2.914110 3.492758 8 H 3.343272 2.166361 3.342241 3.813300 4.266864 9 H 3.055753 2.106579 3.278899 3.551940 3.949262 10 C 2.914175 2.567337 1.503082 2.498528 3.999686 11 H 3.813134 3.342025 2.166325 3.343152 4.887013 12 H 3.552343 3.279193 2.106623 3.056042 4.597357 13 H 3.427373 3.879900 1.088336 2.131729 4.288396 14 H 2.131738 1.088340 3.879907 3.427368 2.496249 15 C 3.198693 3.174054 2.509205 2.875642 3.912899 16 H 3.862635 3.763330 2.456247 3.270786 4.709718 17 C 2.875394 2.508352 3.174947 3.199261 3.463433 18 H 3.271073 2.455991 3.764234 3.863402 3.880180 19 O 3.470688 3.920385 2.970483 2.940467 3.894489 20 O 2.940178 2.969530 3.921405 3.471460 3.070029 21 C 3.303988 3.813799 3.814846 3.304617 3.351807 22 H 4.379992 4.818870 4.819903 4.380583 4.342737 23 H 2.941421 3.789265 3.790252 2.942085 2.730017 6 7 8 9 10 6 H 0.000000 7 C 3.999622 0.000000 8 H 4.887212 1.105996 0.000000 9 H 4.596908 1.114132 1.762881 0.000000 10 C 3.492786 1.543685 2.187712 2.171360 0.000000 11 H 4.266752 2.187721 2.308031 2.881315 1.106000 12 H 3.949551 2.171360 2.881031 2.250148 1.114127 13 H 2.496239 3.532938 4.190369 4.219475 2.202778 14 H 4.288395 2.202807 2.480122 2.585435 3.532947 15 C 3.463846 3.234951 3.295674 4.337228 2.895734 16 H 3.879995 3.401593 3.406219 4.446586 2.664153 17 C 3.913665 2.895434 2.783772 3.972050 3.235193 18 H 4.710632 2.664138 2.216498 3.640151 3.401908 19 O 3.070600 4.325748 4.573838 5.380480 3.887188 20 O 3.895604 3.886829 3.940856 4.867690 4.326034 21 C 3.352873 4.661854 4.901822 5.668945 4.662203 22 H 4.343765 5.638714 5.753428 6.672144 5.639058 23 H 2.731238 4.827175 5.279572 5.719255 4.827527 11 12 13 14 15 11 H 0.000000 12 H 1.762879 0.000000 13 H 2.480143 2.585320 0.000000 14 H 4.190107 4.219750 4.942322 0.000000 15 C 2.783860 3.972452 2.834709 3.832814 0.000000 16 H 2.216436 3.640268 2.477383 4.522755 1.068169 17 C 3.295668 4.337460 3.834048 2.833334 1.348256 18 H 3.406226 4.446777 4.523855 2.476566 2.246946 19 O 3.941004 4.868308 3.066624 4.575221 1.404789 20 O 4.573878 5.380839 4.576670 3.064923 2.263116 21 C 4.901933 5.669513 4.191033 4.189380 2.288103 22 H 5.753532 6.672693 5.081036 5.079338 2.998933 23 H 5.279699 5.719911 4.209371 4.207831 2.988764 16 17 18 19 20 16 H 0.000000 17 C 2.246957 0.000000 18 H 2.898412 1.068174 0.000000 19 O 2.065892 2.263088 3.321986 0.000000 20 O 3.322026 1.404807 2.065905 2.334997 0.000000 21 C 3.257815 2.288095 3.257800 1.456801 1.456795 22 H 3.881193 2.998924 3.881109 2.079732 2.079730 23 H 3.912152 2.988768 3.912221 2.082944 2.082949 21 22 23 21 C 0.000000 22 H 1.097298 0.000000 23 H 1.097232 1.866454 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8829621 1.0324515 0.9565161 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.5364231034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000134 0.000000 0.000029 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337477623097E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.93D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.61D-05 Max=2.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=4.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.79D-07 Max=6.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.55D-07 Max=1.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.49D-08 Max=1.96D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.42D-09 Max=3.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000521481 0.000481817 0.000343114 2 6 0.011487092 0.002769963 0.008318322 3 6 0.011467836 -0.002763896 0.008298407 4 6 0.000516940 -0.000484048 0.000338785 5 1 -0.000313524 -0.000068083 -0.000154824 6 1 -0.000313607 0.000067489 -0.000154886 7 6 0.002335363 0.000085577 0.001410683 8 1 -0.000728723 -0.000084783 0.000240666 9 1 0.000442279 -0.000026591 -0.000869640 10 6 0.002327888 -0.000083850 0.001409153 11 1 -0.000728124 0.000084134 0.000240694 12 1 0.000440678 0.000027401 -0.000868232 13 1 0.001592728 -0.000353318 0.001075328 14 1 0.001593856 0.000354032 0.001076935 15 6 -0.011079295 0.000251684 -0.010404571 16 1 -0.000520496 -0.000043117 -0.000346242 17 6 -0.011089740 -0.000248868 -0.010418563 18 1 -0.000520100 0.000043144 -0.000345908 19 8 -0.002872434 -0.000060616 -0.000125229 20 8 -0.002874634 0.000054272 -0.000135062 21 6 -0.001518253 -0.000002193 0.000832157 22 1 -0.000171283 -0.000000465 0.000196299 23 1 0.000004071 0.000000316 0.000042614 ------------------------------------------------------------------- Cartesian Forces: Max 0.011487092 RMS 0.003665334 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000173 at pt 34 Maximum DWI gradient std dev = 0.002271449 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.57797 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.645865 0.728258 1.442466 2 6 0 1.179217 1.406152 0.408693 3 6 0 1.180744 -1.406352 0.407191 4 6 0 0.646671 -0.730130 1.441681 5 1 0 0.087526 1.227607 2.230586 6 1 0 0.088909 -1.230925 2.229296 7 6 0 2.131053 0.772832 -0.566575 8 1 0 1.965800 1.154397 -1.591698 9 1 0 3.149510 1.126168 -0.285607 10 6 0 2.131730 -0.770979 -0.567564 11 1 0 1.966425 -1.151386 -1.593112 12 1 0 3.150597 -1.123781 -0.287429 13 1 0 1.027936 -2.476521 0.281331 14 1 0 1.025252 2.476291 0.283960 15 6 0 -0.731619 -0.673269 -1.102150 16 1 0 -0.227439 -1.448929 -1.635755 17 6 0 -0.731937 0.674326 -1.101440 18 1 0 -0.228271 1.450768 -1.634400 19 8 0 -1.727078 -1.167683 -0.243094 20 8 0 -1.727600 1.167389 -0.241819 21 6 0 -2.382084 -0.000604 0.332693 22 1 0 -3.430387 -0.000664 0.008230 23 1 0 -2.204108 -0.001162 1.415324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346362 0.000000 3 C 2.431964 2.812505 0.000000 4 C 1.458388 2.431948 1.346358 0.000000 5 H 1.087301 2.131422 3.384912 2.183517 0.000000 6 H 2.183507 3.384899 2.131418 1.087304 2.458533 7 C 2.498802 1.502741 2.569076 2.914683 3.493841 8 H 3.336161 2.164176 3.342051 3.806959 4.259475 9 H 3.068030 2.107723 3.281717 3.562804 3.964500 10 C 2.914743 2.569097 1.502738 2.498827 4.000344 11 H 3.806793 3.341844 2.164143 3.336043 4.879604 12 H 3.563183 3.281994 2.107763 3.068294 4.609971 13 H 3.429989 3.887707 1.088326 2.131117 4.290050 14 H 2.131124 1.088329 3.887709 3.429982 2.495575 15 C 3.215091 3.202801 2.544141 2.893786 3.923194 16 H 3.870174 3.782848 2.481616 3.278926 4.712923 17 C 2.893562 2.543341 3.203675 3.215668 3.475634 18 H 3.279213 2.481380 3.783722 3.870933 3.884282 19 O 3.473696 3.936497 2.989190 2.943570 3.892209 20 O 2.943295 2.988270 3.937489 3.474466 3.067751 21 C 3.306253 3.829832 3.830851 3.306875 3.348055 22 H 4.382258 4.836110 4.837112 4.382842 4.338574 23 H 2.941961 3.800096 3.801068 2.942623 2.725089 6 7 8 9 10 6 H 0.000000 7 C 4.000286 0.000000 8 H 4.879803 1.106245 0.000000 9 H 4.609545 1.114022 1.762907 0.000000 10 C 3.493865 1.543812 2.187112 2.171300 0.000000 11 H 4.259366 2.187121 2.305784 2.880367 1.106248 12 H 3.964759 2.171298 2.880097 2.249950 1.114017 13 H 2.495565 3.534701 4.191825 4.219226 2.201786 14 H 4.290050 2.201812 2.479945 2.580641 3.534706 15 C 3.476029 3.251606 3.294859 4.355213 2.914464 16 H 3.884099 3.412016 3.404342 4.456210 2.677000 17 C 3.923974 2.914189 2.783632 3.991914 3.251849 18 H 4.713834 2.676987 2.214409 3.651577 3.412317 19 O 3.068309 4.330752 4.565976 5.389311 3.892692 20 O 3.893331 3.892344 3.932371 4.877481 4.331028 21 C 3.349119 4.666401 4.892996 5.678948 4.666740 22 H 4.339600 5.644316 5.745674 6.682151 5.644650 23 H 2.726316 4.829142 5.269311 5.729334 4.829488 11 12 13 14 15 11 H 0.000000 12 H 1.762905 0.000000 13 H 2.479977 2.580521 0.000000 14 H 4.191569 4.219490 4.952814 0.000000 15 C 2.783718 3.992285 2.874330 3.863629 0.000000 16 H 2.214360 3.651689 2.511401 4.545536 1.067980 17 C 3.294863 4.355442 3.864848 2.873000 1.347595 18 H 3.404350 4.456387 4.546613 2.510602 2.246816 19 O 3.932528 4.878074 3.094863 4.596918 1.404763 20 O 4.566019 5.389652 4.598342 3.093196 2.262779 21 C 4.893114 5.679493 4.214385 4.212758 2.288075 22 H 5.745784 6.682676 5.106965 5.105297 2.994776 23 H 5.269445 5.729966 4.226045 4.224515 2.992930 16 17 18 19 20 16 H 0.000000 17 C 2.246825 0.000000 18 H 2.899698 1.067984 0.000000 19 O 2.065798 2.262755 3.322415 0.000000 20 O 3.322448 1.404779 2.065810 2.335073 0.000000 21 C 3.258057 2.288068 3.258044 1.456928 1.456923 22 H 3.880597 2.994764 3.880520 2.079990 2.079990 23 H 3.913098 2.992937 3.913164 2.082950 2.082954 21 22 23 21 C 0.000000 22 H 1.097367 0.000000 23 H 1.097162 1.866461 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8759015 1.0261777 0.9519651 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.0711229230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000146 0.000000 0.000028 Rot= 1.000000 0.000000 -0.000084 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360574014158E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.75D-05 Max=1.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.54D-05 Max=2.48D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=4.34D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.22D-07 Max=6.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.47D-07 Max=1.30D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.36D-08 Max=1.99D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.18D-09 Max=3.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000569031 0.000355258 0.000365453 2 6 0.010462902 0.002211889 0.007510370 3 6 0.010446513 -0.002207050 0.007493871 4 6 0.000564267 -0.000357296 0.000361712 5 1 -0.000237184 -0.000049370 -0.000122971 6 1 -0.000237441 0.000048924 -0.000123103 7 6 0.002366036 0.000062338 0.001345569 8 1 -0.000661297 -0.000082312 0.000242159 9 1 0.000399452 -0.000010234 -0.000799011 10 6 0.002359281 -0.000060593 0.001344157 11 1 -0.000660896 0.000081741 0.000242166 12 1 0.000398101 0.000010986 -0.000797905 13 1 0.001518271 -0.000296758 0.001028112 14 1 0.001519472 0.000297435 0.001029659 15 6 -0.010131110 0.000171271 -0.009288566 16 1 -0.000563075 -0.000029252 -0.000409448 17 6 -0.010138613 -0.000168811 -0.009298840 18 1 -0.000562752 0.000029312 -0.000409178 19 8 -0.002920282 -0.000005859 -0.000375046 20 8 -0.002923315 0.000000422 -0.000384479 21 6 -0.001427845 -0.000001882 0.000797354 22 1 -0.000167923 -0.000000450 0.000210693 23 1 0.000028407 0.000000290 0.000037272 ------------------------------------------------------------------- Cartesian Forces: Max 0.010462902 RMS 0.003331556 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 = 0.000000014 at pt 33 Maximum DWI gradient std dev = 0.002387372 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.83582 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646687 0.728678 1.443013 2 6 0 1.193124 1.408889 0.418613 3 6 0 1.194629 -1.409082 0.417090 4 6 0 0.647487 -0.730552 1.442223 5 1 0 0.084059 1.226955 2.228884 6 1 0 0.085437 -1.230280 2.227591 7 6 0 2.134313 0.772872 -0.564738 8 1 0 1.955343 1.153235 -1.588279 9 1 0 3.156420 1.126291 -0.298049 10 6 0 2.134981 -0.771016 -0.565729 11 1 0 1.955974 -1.150231 -1.589693 12 1 0 3.157485 -1.123891 -0.299856 13 1 0 1.052240 -2.481441 0.297761 14 1 0 1.049576 2.481221 0.300414 15 6 0 -0.745087 -0.673016 -1.114372 16 1 0 -0.236838 -1.449377 -1.642767 17 6 0 -0.745414 0.674076 -1.113674 18 1 0 -0.237665 1.451218 -1.641408 19 8 0 -1.730161 -1.167682 -0.243596 20 8 0 -1.730686 1.167382 -0.242330 21 6 0 -2.384010 -0.000607 0.333784 22 1 0 -3.433157 -0.000672 0.011835 23 1 0 -2.203421 -0.001157 1.415918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345614 0.000000 3 C 2.433675 2.817973 0.000000 4 C 1.459230 2.433661 1.345610 0.000000 5 H 1.087393 2.130776 3.385950 2.183602 0.000000 6 H 2.183593 3.385939 2.130772 1.087396 2.457235 7 C 2.499209 1.502442 2.570587 2.915275 3.494861 8 H 3.328898 2.161933 3.341506 3.800407 4.251808 9 H 3.080285 2.109028 3.284535 3.573676 3.979312 10 C 2.915329 2.570606 1.502439 2.499230 4.001004 11 H 3.800241 3.341307 2.161903 3.328781 4.872023 12 H 3.574033 3.284797 2.109064 3.080527 4.622440 13 H 3.432337 3.894756 1.088332 2.130547 4.291714 14 H 2.130554 1.088335 3.894755 3.432330 2.494875 15 C 3.231408 3.231258 2.578695 2.911830 3.933793 16 H 3.878991 3.803126 2.508731 3.288754 4.717564 17 C 2.911627 2.577941 3.232113 3.231991 3.488036 18 H 3.289041 2.508512 3.803971 3.879741 3.890110 19 O 3.477101 3.952572 3.008185 2.947249 3.890865 20 O 2.946990 3.007297 3.953540 3.477871 3.066553 21 C 3.308681 3.845746 3.846739 3.309294 3.345097 22 H 4.384672 4.853329 4.854303 4.385247 4.335110 23 H 2.942194 3.810428 3.811385 2.942853 2.720613 6 7 8 9 10 6 H 0.000000 7 C 4.000951 0.000000 8 H 4.872223 1.106500 0.000000 9 H 4.622036 1.113881 1.762953 0.000000 10 C 3.494880 1.543889 2.186464 2.171351 0.000000 11 H 4.251702 2.186473 2.303467 2.879578 1.106504 12 H 3.979546 2.171349 2.879320 2.250184 1.113877 13 H 2.494866 3.536289 4.193282 4.218803 2.200794 14 H 4.291714 2.200818 2.480146 2.575420 3.536292 15 C 3.488414 3.268583 3.294253 4.373288 2.933497 16 H 3.889928 3.423871 3.403266 4.467273 2.691786 17 C 3.934582 2.933243 2.783690 4.011739 3.268824 18 H 4.718472 2.691774 2.213798 3.664697 3.424158 19 O 3.067096 4.336247 4.558264 5.398513 3.898774 20 O 3.891992 3.898436 3.924104 4.887597 4.336515 21 C 3.346157 4.671279 4.884226 5.689066 4.671609 22 H 4.336129 5.650445 5.738275 6.692428 5.650768 23 H 2.721842 4.830947 5.258625 5.739052 4.831287 11 12 13 14 15 11 H 0.000000 12 H 1.762952 0.000000 13 H 2.480189 2.575295 0.000000 14 H 4.193031 4.219057 4.962664 0.000000 15 C 2.783773 4.012081 2.914602 3.895080 0.000000 16 H 2.213758 3.664802 2.548044 4.569510 1.067828 17 C 3.294265 4.373511 3.896280 2.913316 1.347092 18 H 3.403272 4.467436 4.570562 2.547267 2.246689 19 O 3.924267 4.888165 3.124225 4.619240 1.404748 20 O 4.558309 5.398839 4.620638 3.122595 2.262505 21 C 4.884348 5.689590 4.238354 4.236755 2.288090 22 H 5.738389 6.692931 5.133688 5.132053 2.991005 23 H 5.258767 5.739662 4.242807 4.241289 2.996748 16 17 18 19 20 16 H 0.000000 17 C 2.246696 0.000000 18 H 2.900595 1.067830 0.000000 19 O 2.065683 2.262484 3.322658 0.000000 20 O 3.322685 1.404761 2.065694 2.335064 0.000000 21 C 3.258226 2.288084 3.258216 1.457034 1.457030 22 H 3.879808 2.990990 3.879738 2.080229 2.080230 23 H 3.914121 2.996758 3.914183 2.082964 2.082967 21 22 23 21 C 0.000000 22 H 1.097434 0.000000 23 H 1.097099 1.866467 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8691251 1.0197469 0.9473230 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.6015374612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000158 0.000000 0.000032 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.381625044888E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.60D-05 Max=1.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.47D-05 Max=2.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=3.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.72D-07 Max=5.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.39D-07 Max=1.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.25D-08 Max=1.97D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000633504 0.000262943 0.000382950 2 6 0.009488652 0.001735946 0.006750187 3 6 0.009474725 -0.001732096 0.006736575 4 6 0.000628681 -0.000264720 0.000379681 5 1 -0.000173416 -0.000034718 -0.000095981 6 1 -0.000173809 0.000034395 -0.000096176 7 6 0.002354258 0.000043437 0.001271380 8 1 -0.000589102 -0.000077082 0.000240455 9 1 0.000357700 0.000000494 -0.000722627 10 6 0.002348244 -0.000041766 0.001270076 11 1 -0.000588867 0.000076584 0.000240450 12 1 0.000356562 0.000000187 -0.000721788 13 1 0.001421572 -0.000240624 0.000965075 14 1 0.001422787 0.000241226 0.000966520 15 6 -0.009223203 0.000116851 -0.008242482 16 1 -0.000581122 -0.000019857 -0.000442351 17 6 -0.009228425 -0.000114779 -0.008249769 18 1 -0.000580834 0.000019940 -0.000442104 19 8 -0.002951664 0.000028658 -0.000599499 20 8 -0.002955279 -0.000033218 -0.000608401 21 6 -0.001330502 -0.000001634 0.000762198 22 1 -0.000163209 -0.000000432 0.000223979 23 1 0.000052747 0.000000266 0.000031653 ------------------------------------------------------------------- Cartesian Forces: Max 0.009488652 RMS 0.003017919 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 69 Maximum DWI gradient std dev = 0.002593279 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.09367 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647699 0.729009 1.443648 2 6 0 1.206998 1.411235 0.428411 3 6 0 1.208484 -1.411422 0.426869 4 6 0 0.648492 -0.730887 1.442854 5 1 0 0.081312 1.226462 2.227445 6 1 0 0.082682 -1.229792 2.226148 7 6 0 2.137864 0.772890 -0.562827 8 1 0 1.945141 1.152073 -1.584585 9 1 0 3.163304 1.126579 -0.310352 10 6 0 2.138524 -0.771032 -0.563820 11 1 0 1.945775 -1.149077 -1.585997 12 1 0 3.164348 -1.124167 -0.312147 13 1 0 1.077118 -2.485968 0.314608 14 1 0 1.074475 2.485758 0.317287 15 6 0 -0.758569 -0.672821 -1.126300 16 1 0 -0.247377 -1.449683 -1.650858 17 6 0 -0.758903 0.673884 -1.125612 18 1 0 -0.248198 1.451525 -1.649493 19 8 0 -1.733586 -1.167649 -0.244391 20 8 0 -1.734116 1.167345 -0.243136 21 6 0 -2.385980 -0.000609 0.334932 22 1 0 -3.436123 -0.000679 0.016037 23 1 0 -2.202225 -0.001152 1.416478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344973 0.000000 3 C 2.435111 2.822658 0.000000 4 C 1.459896 2.435099 1.344970 0.000000 5 H 1.087470 2.130219 3.386890 2.183687 0.000000 6 H 2.183679 3.386881 2.130217 1.087472 2.456254 7 C 2.499692 1.502181 2.571861 2.915876 3.495819 8 H 3.321526 2.159670 3.340677 3.793708 4.243933 9 H 3.092385 2.110434 3.287289 3.584437 3.993628 10 C 2.915923 2.571877 1.502178 2.499709 4.001657 11 H 3.793542 3.340483 2.159642 3.321410 4.864334 12 H 3.584773 3.287538 2.110466 3.092609 4.634662 13 H 3.434416 3.901026 1.088351 2.130016 4.293333 14 H 2.130022 1.088353 3.901023 3.434409 2.494174 15 C 3.247669 3.259428 2.612885 2.929803 3.944653 16 H 3.888936 3.824057 2.537310 3.300045 4.723454 17 C 2.929618 2.612171 3.260262 3.248254 3.500614 18 H 3.300331 2.537106 3.824875 3.889677 3.897420 19 O 3.480993 3.968670 3.027506 2.951585 3.890450 20 O 2.951342 3.026650 3.969615 3.481762 3.066439 21 C 3.311314 3.861545 3.862514 3.311919 3.342879 22 H 4.387268 4.870537 4.871483 4.387834 4.332269 23 H 2.942098 3.820198 3.821141 2.942752 2.716477 6 7 8 9 10 6 H 0.000000 7 C 4.001611 0.000000 8 H 4.864537 1.106757 0.000000 9 H 4.634279 1.113718 1.763020 0.000000 10 C 3.495835 1.543923 2.185793 2.171486 0.000000 11 H 4.243829 2.185802 2.301150 2.878934 1.106760 12 H 3.993841 2.171483 2.878686 2.250747 1.113715 13 H 2.494167 3.537687 4.194727 4.218204 2.199823 14 H 4.293334 2.199844 2.480704 2.569923 3.537687 15 C 3.500976 3.285865 3.293982 4.391435 2.952825 16 H 3.897238 3.437006 3.403037 4.479601 2.708272 17 C 3.945446 2.952589 2.784093 4.031537 3.286103 18 H 4.724356 2.708262 2.214639 3.679299 3.437279 19 O 3.066962 4.342260 4.550854 5.408084 3.905455 20 O 3.891579 3.905128 3.916204 4.898051 4.342521 21 C 3.343932 4.676476 4.875636 5.699254 4.676798 22 H 4.333279 5.657103 5.731390 6.702961 5.657416 23 H 2.717705 4.832510 5.247566 5.748271 4.832845 11 12 13 14 15 11 H 0.000000 12 H 1.763019 0.000000 13 H 2.480754 2.569796 0.000000 14 H 4.194482 4.218449 4.971727 0.000000 15 C 2.784173 4.031854 2.955244 3.926909 0.000000 16 H 2.214607 3.679399 2.586741 4.594407 1.067705 17 C 3.293998 4.391653 3.928087 2.954000 1.346705 18 H 3.403040 4.479750 4.595433 2.585987 2.246565 19 O 3.916370 4.898596 3.154442 4.641990 1.404734 20 O 4.550900 5.408396 4.643362 3.152851 2.262274 21 C 4.875761 5.699757 4.262683 4.261112 2.288129 22 H 5.731505 6.703443 5.160925 5.159323 2.987641 23 H 5.247713 5.748862 4.259403 4.257899 3.000166 16 17 18 19 20 16 H 0.000000 17 C 2.246570 0.000000 18 H 2.901208 1.067706 0.000000 19 O 2.065554 2.262256 3.322765 0.000000 20 O 3.322787 1.404745 2.065564 2.334995 0.000000 21 C 3.258343 2.288123 3.258335 1.457125 1.457122 22 H 3.878950 2.987625 3.878885 2.080450 2.080451 23 H 3.915127 3.000179 3.915185 2.082984 2.082985 21 22 23 21 C 0.000000 22 H 1.097495 0.000000 23 H 1.097045 1.866478 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8626323 1.0131620 0.9425812 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.1281552670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000170 0.000000 0.000039 Rot= 1.000000 0.000000 -0.000094 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.400727296610E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.47D-05 Max=1.31D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.42D-05 Max=2.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=3.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.27D-07 Max=5.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.31D-07 Max=1.22D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.14D-08 Max=1.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.88D-09 Max=3.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000711311 0.000195625 0.000398633 2 6 0.008569722 0.001340217 0.006040186 3 6 0.008557883 -0.001337154 0.006028976 4 6 0.000706567 -0.000197098 0.000395732 5 1 -0.000120513 -0.000023679 -0.000073264 6 1 -0.000120998 0.000023453 -0.000073512 7 6 0.002311345 0.000029492 0.001196007 8 1 -0.000515585 -0.000070227 0.000235904 9 1 0.000318539 0.000006814 -0.000644173 10 6 0.002306041 -0.000027960 0.001194789 11 1 -0.000515482 0.000069796 0.000235890 12 1 0.000317582 -0.000006214 -0.000643560 13 1 0.001310625 -0.000188093 0.000891771 14 1 0.001311812 0.000188606 0.000893089 15 6 -0.008364835 0.000079740 -0.007278390 16 1 -0.000580941 -0.000013492 -0.000452771 17 6 -0.008368336 -0.000078047 -0.007283374 18 1 -0.000580671 0.000013587 -0.000452530 19 8 -0.002969225 0.000047006 -0.000795318 20 8 -0.002973182 -0.000050766 -0.000803571 21 6 -0.001230289 -0.000001435 0.000727763 22 1 -0.000157357 -0.000000415 0.000235850 23 1 0.000075985 0.000000244 0.000025875 ------------------------------------------------------------------- Cartesian Forces: Max 0.008569722 RMS 0.002726754 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000152 at pt 68 Maximum DWI gradient std dev = 0.002846179 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.35152 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648956 0.729271 1.444383 2 6 0 1.220836 1.413218 0.438083 3 6 0 1.222303 -1.413401 0.436524 4 6 0 0.649740 -0.731151 1.443584 5 1 0 0.079259 1.226101 2.226263 6 1 0 0.080619 -1.229434 2.224961 7 6 0 2.141701 0.772890 -0.560837 8 1 0 1.935320 1.150937 -1.580620 9 1 0 3.170161 1.126987 -0.322390 10 6 0 2.142352 -0.771029 -0.561832 11 1 0 1.935955 -1.147948 -1.582032 12 1 0 3.171186 -1.124563 -0.324175 13 1 0 1.102315 -2.490054 0.331695 14 1 0 1.099694 2.489855 0.334400 15 6 0 -0.772071 -0.672670 -1.137933 16 1 0 -0.258908 -1.449884 -1.659836 17 6 0 -0.772410 0.673736 -1.137252 18 1 0 -0.259724 1.451728 -1.658467 19 8 0 -1.737390 -1.167597 -0.245501 20 8 0 -1.737925 1.167289 -0.244256 21 6 0 -2.387989 -0.000612 0.336146 22 1 0 -3.439292 -0.000688 0.020904 23 1 0 -2.200449 -0.001148 1.416995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344422 0.000000 3 C 2.436299 2.826620 0.000000 4 C 1.460422 2.436288 1.344420 0.000000 5 H 1.087534 2.129741 3.387726 2.183774 0.000000 6 H 2.183766 3.387719 2.129739 1.087536 2.455536 7 C 2.500219 1.501950 2.572915 2.916468 3.496712 8 H 3.314088 2.157415 3.339625 3.786922 4.235914 9 H 3.104213 2.111898 3.289935 3.594977 4.007384 10 C 2.916510 2.572928 1.501948 2.500235 4.002293 11 H 3.786754 3.339436 2.157390 3.313973 4.856597 12 H 3.595294 3.290172 2.111927 3.104422 4.646543 13 H 3.436228 3.906520 1.088379 2.129522 4.294862 14 H 2.129526 1.088380 3.906516 3.436222 2.493493 15 C 3.263911 3.287315 2.646720 2.947745 3.955744 16 H 3.899886 3.845551 2.567108 3.312618 4.730435 17 C 2.947576 2.646043 3.288128 3.264496 3.513357 18 H 3.312902 2.566917 3.846343 3.900616 3.906014 19 O 3.485465 3.984846 3.047189 2.956668 3.890967 20 O 2.956444 3.046364 3.985771 3.486234 3.067423 21 C 3.314205 3.877231 3.878177 3.314801 3.341359 22 H 4.390092 4.887736 4.888657 4.390647 4.329991 23 H 2.941661 3.829346 3.830275 2.942310 2.712586 6 7 8 9 10 6 H 0.000000 7 C 4.002253 0.000000 8 H 4.856802 1.107009 0.000000 9 H 4.646179 1.113540 1.763107 0.000000 10 C 3.496726 1.543919 2.185119 2.171679 0.000000 11 H 4.235811 2.185128 2.298886 2.878418 1.107012 12 H 4.007579 2.171675 2.878179 2.251551 1.113537 13 H 2.493487 3.538890 4.196149 4.217440 2.198890 14 H 4.294863 2.198908 2.481586 2.564296 3.538888 15 C 3.513705 3.303445 3.294159 4.409657 2.972446 16 H 3.905832 3.451296 3.403701 4.493054 2.726263 17 C 3.956537 2.972226 2.784977 4.051333 3.303678 18 H 4.731329 2.726253 2.216924 3.695222 3.451554 19 O 3.067925 4.348824 4.543891 5.418033 3.912765 20 O 3.892097 3.912451 3.908819 4.908873 4.349079 21 C 3.342402 4.681983 4.867346 5.709481 4.682296 22 H 4.330988 5.664303 5.725170 6.713745 5.664606 23 H 2.713810 4.833758 5.236180 5.756873 4.834087 11 12 13 14 15 11 H 0.000000 12 H 1.763107 0.000000 13 H 2.481644 2.564169 0.000000 14 H 4.195909 4.217679 4.979910 0.000000 15 C 2.785052 4.051628 2.996000 3.958893 0.000000 16 H 2.216899 3.695317 2.626990 4.619991 1.067605 17 C 3.294176 4.409866 3.960046 2.994798 1.346406 18 H 3.403698 4.493189 4.620989 2.626260 2.246446 19 O 3.908984 4.909395 3.185274 4.665006 1.404716 20 O 4.543936 5.418334 4.666352 3.183725 2.262075 21 C 4.867471 5.709966 4.287139 4.285598 2.288178 22 H 5.725285 6.714208 5.188422 5.186856 2.984716 23 H 5.236329 5.757447 4.275602 4.274114 3.003142 16 17 18 19 20 16 H 0.000000 17 C 2.246450 0.000000 18 H 2.901612 1.067606 0.000000 19 O 2.065415 2.262060 3.322775 0.000000 20 O 3.322793 1.404726 2.065424 2.334887 0.000000 21 C 3.258423 2.288174 3.258417 1.457206 1.457203 22 H 3.878131 2.984700 3.878073 2.080654 2.080656 23 H 3.916032 3.003155 3.916085 2.083008 2.083010 21 22 23 21 C 0.000000 22 H 1.097550 0.000000 23 H 1.096999 1.866495 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8564157 1.0064236 0.9377288 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.6510005618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000183 0.000000 0.000050 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.417995377297E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.35D-05 Max=1.29D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=2.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.29D-06 Max=3.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.88D-07 Max=5.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-07 Max=1.16D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.06D-08 Max=1.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.82D-09 Max=3.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000798075 0.000146512 0.000414356 2 6 0.007707702 0.001018429 0.005380201 3 6 0.007697620 -0.001015992 0.005370961 4 6 0.000793521 -0.000147661 0.000411733 5 1 -0.000076550 -0.000015694 -0.000054017 6 1 -0.000077090 0.000015544 -0.000054300 7 6 0.002246509 0.000020087 0.001124530 8 1 -0.000443275 -0.000062694 0.000228853 9 1 0.000282812 0.000010010 -0.000566278 10 6 0.002241860 -0.000018739 0.001123375 11 1 -0.000443276 0.000062325 0.000228831 12 1 0.000282006 -0.000009493 -0.000565848 13 1 0.001192020 -0.000141221 0.000812643 14 1 0.001193148 0.000141647 0.000813819 15 6 -0.007561436 0.000054300 -0.006401259 16 1 -0.000567614 -0.000009133 -0.000447105 17 6 -0.007563687 -0.000052954 -0.006404557 18 1 -0.000567352 0.000009229 -0.000446864 19 8 -0.002973603 0.000053605 -0.000960972 20 8 -0.002977705 -0.000056659 -0.000968488 21 6 -0.001130431 -0.000001276 0.000694430 22 1 -0.000150503 -0.000000393 0.000245978 23 1 0.000097251 0.000000221 0.000019977 ------------------------------------------------------------------- Cartesian Forces: Max 0.007707702 RMS 0.002458839 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003114492 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.60937 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650516 0.729476 1.445234 2 6 0 1.234623 1.414875 0.447616 3 6 0 1.236073 -1.415053 0.446041 4 6 0 0.651293 -0.731358 1.444430 5 1 0 0.077893 1.225844 2.225339 6 1 0 0.079241 -1.229181 2.224030 7 6 0 2.145825 0.772875 -0.558756 8 1 0 1.926001 1.149845 -1.576393 9 1 0 3.176996 1.127479 -0.334043 10 6 0 2.146468 -0.771012 -0.559753 11 1 0 1.926635 -1.146862 -1.577805 12 1 0 3.178003 -1.125043 -0.335822 13 1 0 1.127591 -2.493677 0.348854 14 1 0 1.124994 2.493487 0.351584 15 6 0 -0.785596 -0.672553 -1.149274 16 1 0 -0.271306 -1.450007 -1.669540 17 6 0 -0.785937 0.673621 -1.148597 18 1 0 -0.272116 1.451853 -1.668165 19 8 0 -1.741607 -1.167536 -0.246947 20 8 0 -1.742148 1.167224 -0.245712 21 6 0 -2.390032 -0.000614 0.337431 22 1 0 -3.442670 -0.000696 0.026506 23 1 0 -2.198025 -0.001143 1.417460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343947 0.000000 3 C 2.437267 2.829929 0.000000 4 C 1.460835 2.437258 1.343945 0.000000 5 H 1.087586 2.129332 3.388454 2.183861 0.000000 6 H 2.183854 3.388449 2.129331 1.087587 2.455026 7 C 2.500761 1.501745 2.573771 2.917036 3.497529 8 H 3.306630 2.155193 3.338405 3.780103 4.227818 9 H 3.115659 2.113386 3.292444 3.605194 4.020517 10 C 2.917072 2.573783 1.501743 2.500775 4.002896 11 H 3.779932 3.338219 2.155170 3.306516 4.848865 12 H 3.605494 3.292671 2.113412 3.115855 4.657993 13 H 3.437785 3.911264 1.088412 2.129064 4.296266 14 H 2.129068 1.088414 3.911259 3.437780 2.492849 15 C 3.280179 3.314921 2.680202 2.965705 3.967057 16 H 3.911742 3.867522 2.597903 3.326328 4.738376 17 C 2.965549 2.679556 3.315714 3.280760 3.526273 18 H 3.326610 2.597723 3.868289 3.912460 3.915733 19 O 3.490614 4.001151 3.067258 2.962596 3.892435 20 O 2.962392 3.066464 4.002059 3.491383 3.069541 21 C 3.317408 3.892798 3.893722 3.317995 3.340517 22 H 4.393189 4.904920 4.905817 4.393734 4.328237 23 H 2.940878 3.837809 3.838727 2.941522 2.708869 6 7 8 9 10 6 H 0.000000 7 C 4.002861 0.000000 8 H 4.849073 1.107255 0.000000 9 H 4.657647 1.113352 1.763214 0.000000 10 C 3.497541 1.543888 2.184458 2.171912 0.000000 11 H 4.227717 2.184467 2.296708 2.878015 1.107258 12 H 4.020698 2.171908 2.877784 2.252522 1.113349 13 H 2.492844 3.539903 4.197533 4.216536 2.198010 14 H 4.296267 2.198026 2.482757 2.558667 3.539901 15 C 3.526607 3.321325 3.294894 4.427962 2.992362 16 H 3.915551 3.466637 3.405300 4.507524 2.745596 17 C 3.967846 2.992156 2.786469 4.071158 3.321552 18 H 4.739260 2.745586 2.220665 3.712341 3.466881 19 O 3.070019 4.355979 4.537514 5.428383 3.920741 20 O 3.893564 3.920439 3.902093 4.920098 4.356228 21 C 3.341548 4.687797 4.859468 5.719727 4.688101 22 H 4.329219 5.672056 5.719760 6.724786 5.672350 23 H 2.710087 4.834622 5.224512 5.764755 4.834945 11 12 13 14 15 11 H 0.000000 12 H 1.763213 0.000000 13 H 2.482820 2.558541 0.000000 14 H 4.197298 4.216768 4.987165 0.000000 15 C 2.786540 4.071434 3.036637 3.990831 0.000000 16 H 2.220643 3.712431 2.668347 4.646046 1.067524 17 C 3.294909 4.428162 3.991958 3.035476 1.346174 18 H 3.405289 4.507644 4.647016 2.667640 2.246333 19 O 3.902257 4.920597 3.216508 4.688148 1.404692 20 O 4.537558 5.428673 4.689467 3.215002 2.261901 21 C 4.859592 5.720195 4.311516 4.310005 2.288233 22 H 5.719872 6.725232 5.215951 5.214420 2.982263 23 H 5.224663 5.765313 4.291196 4.289723 3.005640 16 17 18 19 20 16 H 0.000000 17 C 2.246336 0.000000 18 H 2.901861 1.067524 0.000000 19 O 2.065272 2.261888 3.322720 0.000000 20 O 3.322735 1.404701 2.065280 2.334761 0.000000 21 C 3.258478 2.288230 3.258473 1.457279 1.457277 22 H 3.877451 2.982247 3.877398 2.080843 2.080845 23 H 3.916762 3.005653 3.916811 2.083037 2.083038 21 22 23 21 C 0.000000 22 H 1.097597 0.000000 23 H 1.096964 1.866519 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8504638 0.9995309 0.9327542 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.1697916457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000196 0.000000 0.000064 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.433554644084E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.25D-05 Max=1.27D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=2.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=3.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.53D-07 Max=5.06D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-07 Max=1.11D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.80D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=3.24D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000888963 0.000110658 0.000431285 2 6 0.006902612 0.000762080 0.004769000 3 6 0.006894002 -0.000760134 0.004761363 4 6 0.000884683 -0.000111486 0.000428889 5 1 -0.000039780 -0.000010151 -0.000037416 6 1 -0.000040340 0.000010061 -0.000037723 7 6 0.002166976 0.000014306 0.001059518 8 1 -0.000373946 -0.000055155 0.000219612 9 1 0.000250888 0.000011160 -0.000490787 10 6 0.002162913 -0.000013161 0.001058405 11 1 -0.000374020 0.000054842 0.000219584 12 1 0.000250206 -0.000010726 -0.000490502 13 1 0.001070943 -0.000101124 0.000731134 14 1 0.001071997 0.000101463 0.000732168 15 6 -0.006815925 0.000036824 -0.005611625 16 1 -0.000545081 -0.000006098 -0.000430304 17 6 -0.006817305 -0.000035775 -0.005613738 18 1 -0.000544828 0.000006189 -0.000430069 19 8 -0.002964316 0.000052511 -0.001096021 20 8 -0.002968385 -0.000054968 -0.001102742 21 6 -0.001033410 -0.000001144 0.000661999 22 1 -0.000142725 -0.000000373 0.000254028 23 1 0.000115879 0.000000202 0.000013942 ------------------------------------------------------------------- Cartesian Forces: Max 0.006902612 RMS 0.002214064 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000208 at pt 68 Maximum DWI gradient std dev = 0.003374785 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.86722 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652442 0.729636 1.446220 2 6 0 1.248337 1.416240 0.456991 3 6 0 1.249770 -1.416415 0.455402 4 6 0 0.653209 -0.731519 1.445412 5 1 0 0.077226 1.225668 2.224688 6 1 0 0.078559 -1.229007 2.223371 7 6 0 2.150241 0.772851 -0.556569 8 1 0 1.917304 1.148806 -1.571919 9 1 0 3.183824 1.128024 -0.345192 10 6 0 2.150876 -0.770986 -0.557568 11 1 0 1.917935 -1.145830 -1.573331 12 1 0 3.184814 -1.125578 -0.346965 13 1 0 1.152723 -2.496830 0.365921 14 1 0 1.150149 2.496649 0.368676 15 6 0 -0.799145 -0.672461 -1.160328 16 1 0 -0.284461 -1.450075 -1.679830 17 6 0 -0.799489 0.673532 -1.159655 18 1 0 -0.285265 1.451923 -1.678448 19 8 0 -1.746273 -1.167473 -0.248745 20 8 0 -1.746820 1.167157 -0.247520 21 6 0 -2.392108 -0.000616 0.338794 22 1 0 -3.446259 -0.000706 0.032903 23 1 0 -2.194896 -0.001138 1.417861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343537 0.000000 3 C 2.438044 2.832656 0.000000 4 C 1.461156 2.438037 1.343535 0.000000 5 H 1.087627 2.128984 3.389076 2.183944 0.000000 6 H 2.183938 3.389072 2.128984 1.087629 2.454676 7 C 2.501287 1.501560 2.574455 2.917561 3.498260 8 H 3.299204 2.153024 3.337063 3.773307 4.219718 9 H 3.126622 2.114870 3.294797 3.614993 4.032960 10 C 2.917591 2.574464 1.501559 2.501298 4.003449 11 H 3.773133 3.336880 2.153002 3.299090 4.841194 12 H 3.615279 3.295015 2.114894 3.126807 4.668925 13 H 3.439100 3.915297 1.088449 2.128646 4.297522 14 H 2.128650 1.088450 3.915292 3.439096 2.492256 15 C 3.296525 3.342241 2.713319 2.983739 3.978599 16 H 3.924425 3.889889 2.629489 3.341060 4.747176 17 C 2.983594 2.712702 3.343014 3.297101 3.539387 18 H 3.341339 2.629318 3.890631 3.925131 3.926457 19 O 3.496536 4.017627 3.087728 2.969468 3.894887 20 O 2.969283 3.086964 4.018519 3.497304 3.072846 21 C 3.320985 3.908234 3.909137 3.321563 3.340356 22 H 4.396613 4.922074 4.922948 4.397148 4.326992 23 H 2.939756 3.845528 3.846434 2.940394 2.705284 6 7 8 9 10 6 H 0.000000 7 C 4.003419 0.000000 8 H 4.841405 1.107492 0.000000 9 H 4.668595 1.113159 1.763339 0.000000 10 C 3.498271 1.543837 2.183819 2.172170 0.000000 11 H 4.219617 2.183828 2.294637 2.877709 1.107494 12 H 4.033131 2.172166 2.877484 2.253603 1.113156 13 H 2.492253 3.540740 4.198865 4.215521 2.197198 14 H 4.297523 2.197212 2.484172 2.553149 3.540737 15 C 3.539707 3.339510 3.296289 4.446374 3.012582 16 H 3.926274 3.482942 3.407873 4.522925 2.766134 17 C 3.979382 3.012388 2.788694 4.091050 3.339729 18 H 4.748046 2.766124 2.225880 3.730558 3.483171 19 O 3.073298 4.363763 4.531858 5.439160 3.929420 20 O 3.896013 3.929131 3.896174 4.931766 4.364008 21 C 3.341372 4.693917 4.852115 5.729981 4.694213 22 H 4.327957 5.680376 5.715299 6.736095 5.680661 23 H 2.706493 4.835044 5.212614 5.771827 4.835361 11 12 13 14 15 11 H 0.000000 12 H 1.763339 0.000000 13 H 2.484240 2.553024 0.000000 14 H 4.198635 4.215747 4.993480 0.000000 15 C 2.788759 4.091308 3.076937 4.022544 0.000000 16 H 2.225861 3.730643 2.710404 4.672377 1.067457 17 C 3.296301 4.446564 4.023643 3.075815 1.345993 18 H 3.407853 4.523031 4.673318 2.709720 2.246225 19 O 3.896334 4.932243 3.247950 4.711291 1.404660 20 O 4.531900 5.439443 4.712585 3.246487 2.261748 21 C 4.852237 5.730433 4.335625 4.334145 2.288290 22 H 5.715407 6.736525 5.243297 5.241802 2.980313 23 H 5.212766 5.772370 4.305996 4.304539 3.007632 16 17 18 19 20 16 H 0.000000 17 C 2.246228 0.000000 18 H 2.901998 1.067457 0.000000 19 O 2.065130 2.261737 3.322624 0.000000 20 O 3.322636 1.404668 2.065136 2.334631 0.000000 21 C 3.258519 2.288287 3.258515 1.457347 1.457345 22 H 3.876995 2.980299 3.876949 2.081015 2.081017 23 H 3.917253 3.007645 3.917296 2.083069 2.083071 21 22 23 21 C 0.000000 22 H 1.097635 0.000000 23 H 1.096941 1.866552 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8447620 0.9924830 0.9276462 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.6840733532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000211 0.000000 0.000080 Rot= 1.000000 0.000000 -0.000102 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.447536103497E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=5.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.15D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.29D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.13D-06 Max=2.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.23D-07 Max=4.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.93D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.73D-09 Max=3.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000979049 0.000084359 0.000450142 2 6 0.006154045 0.000561779 0.004205136 3 6 0.006146665 -0.000560217 0.004198795 4 6 0.000975101 -0.000084886 0.000447945 5 1 -0.000008822 -0.000006468 -0.000022790 6 1 -0.000009375 0.000006422 -0.000023106 7 6 0.002078147 0.000011117 0.001001497 8 1 -0.000308769 -0.000048009 0.000208488 9 1 0.000222880 0.000011072 -0.000418998 10 6 0.002074596 -0.000010174 0.001000416 11 1 -0.000308892 0.000047747 0.000208454 12 1 0.000222297 -0.000010719 -0.000418824 13 1 0.000951324 -0.000068173 0.000649872 14 1 0.000952295 0.000068434 0.000650769 15 6 -0.006129420 0.000024829 -0.004907150 16 1 -0.000516340 -0.000003945 -0.000406113 17 6 -0.006130224 -0.000024031 -0.004908467 18 1 -0.000516102 0.000004029 -0.000405896 19 8 -0.002940384 0.000047048 -0.001200744 20 8 -0.002944273 -0.000049014 -0.001206653 21 6 -0.000941103 -0.000001034 0.000629834 22 1 -0.000134064 -0.000000352 0.000259677 23 1 0.000131371 0.000000183 0.000007714 ------------------------------------------------------------------- Cartesian Forces: Max 0.006154045 RMS 0.001991793 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000214 at pt 68 Maximum DWI gradient std dev = 0.003607129 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 4.12507 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654794 0.729759 1.447367 2 6 0 1.261945 1.417350 0.466180 3 6 0 1.263361 -1.417522 0.464578 4 6 0 0.655552 -0.731644 1.446554 5 1 0 0.077285 1.225550 2.224335 6 1 0 0.078603 -1.228889 2.223010 7 6 0 2.154954 0.772820 -0.554259 8 1 0 1.909349 1.147826 -1.567217 9 1 0 3.190661 1.128601 -0.355713 10 6 0 2.155582 -0.770954 -0.555260 11 1 0 1.909976 -1.144855 -1.568629 12 1 0 3.191635 -1.126145 -0.357484 13 1 0 1.177493 -2.499524 0.382733 14 1 0 1.174944 2.499351 0.385512 15 6 0 -0.812720 -0.672390 -1.171101 16 1 0 -0.298272 -1.450101 -1.690578 17 6 0 -0.813065 0.673462 -1.170431 18 1 0 -0.299070 1.451950 -1.689190 19 8 0 -1.751419 -1.167414 -0.250910 20 8 0 -1.751973 1.167095 -0.249695 21 6 0 -2.394212 -0.000618 0.340237 22 1 0 -3.450059 -0.000715 0.040147 23 1 0 -2.191015 -0.001134 1.418183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343183 0.000000 3 C 2.438656 2.834873 0.000000 4 C 1.461403 2.438651 1.343182 0.000000 5 H 1.087660 2.128689 3.389595 2.184020 0.000000 6 H 2.184015 3.389591 2.128689 1.087662 2.454440 7 C 2.501768 1.501393 2.574988 2.918025 3.498894 8 H 3.291869 2.150925 3.335641 3.766593 4.211694 9 H 3.137004 2.116325 3.296984 3.624286 4.044646 10 C 2.918051 2.574996 1.501392 2.501778 4.003935 11 H 3.766417 3.335460 2.150904 3.291755 4.833649 12 H 3.624559 3.297195 2.116348 3.137180 4.679256 13 H 3.440193 3.918673 1.088485 2.128271 4.298620 14 H 2.128274 1.088486 3.918668 3.440189 2.491726 15 C 3.313004 3.369264 2.746048 3.001908 3.990398 16 H 3.937870 3.912564 2.661664 3.356718 4.756753 17 C 3.001774 2.745457 3.370017 3.313573 3.552740 18 H 3.356994 2.661501 3.913282 3.938563 3.938094 19 O 3.503323 4.034302 3.108597 2.977380 3.898368 20 O 2.977215 3.107862 4.035179 3.504090 3.077406 21 C 3.325000 3.923516 3.924400 3.325567 3.340900 22 H 4.400417 4.939169 4.940021 4.400941 4.326263 23 H 2.938313 3.852446 3.853341 2.938945 2.701818 6 7 8 9 10 6 H 0.000000 7 C 4.003910 0.000000 8 H 4.833862 1.107716 0.000000 9 H 4.678939 1.112964 1.763483 0.000000 10 C 3.498904 1.543774 2.183210 2.172445 0.000000 11 H 4.211593 2.183218 2.292682 2.877485 1.107719 12 H 4.044808 2.172440 2.877265 2.254746 1.112961 13 H 2.491724 3.541415 4.200129 4.214432 2.196461 14 H 4.298620 2.196474 2.485783 2.547839 3.541412 15 C 3.553046 3.358008 3.298447 4.464917 3.033116 16 H 3.937910 3.500131 3.411456 4.539187 2.787757 17 C 3.991172 3.032932 2.791773 4.111051 3.358219 18 H 4.757609 2.787745 2.232596 3.749792 3.500345 19 O 3.077831 4.372217 4.527055 5.450397 3.938841 20 O 3.899490 3.938564 3.891209 4.943920 4.372458 21 C 3.341900 4.700345 4.845405 5.740235 4.700634 22 H 4.327211 5.689275 5.711919 6.747682 5.689551 23 H 2.703016 4.834975 5.200549 5.778014 4.835288 11 12 13 14 15 11 H 0.000000 12 H 1.763483 0.000000 13 H 2.485855 2.547717 0.000000 14 H 4.199902 4.214653 4.998876 0.000000 15 C 2.791832 4.111293 3.116692 4.053862 0.000000 16 H 2.232579 3.749872 2.752779 4.698796 1.067402 17 C 3.298453 4.465097 4.054933 3.115607 1.345852 18 H 3.411425 4.539278 4.699708 2.752118 2.246124 19 O 3.891363 4.944375 3.279413 4.734322 1.404620 20 O 4.527093 5.450672 4.735592 3.277993 2.261613 21 C 4.845523 5.740672 4.359291 4.357841 2.288349 22 H 5.712022 6.748096 5.270261 5.268801 2.978897 23 H 5.200700 5.778544 4.319833 4.318393 3.009099 16 17 18 19 20 16 H 0.000000 17 C 2.246126 0.000000 18 H 2.902051 1.067401 0.000000 19 O 2.064992 2.261604 3.322505 0.000000 20 O 3.322515 1.404627 2.064997 2.334510 0.000000 21 C 3.258554 2.288347 3.258551 1.457413 1.457411 22 H 3.876840 2.978884 3.876799 2.081172 2.081174 23 H 3.917445 3.009111 3.917484 2.083106 2.083107 21 22 23 21 C 0.000000 22 H 1.097664 0.000000 23 H 1.096931 1.866594 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8392944 0.9852799 0.9223951 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.1933316437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000228 0.000000 0.000099 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.460072660059E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.07D-05 Max=1.24D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.26D-05 Max=1.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.06D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.96D-07 Max=4.80D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.09D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.88D-08 Max=1.71D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.70D-09 Max=3.12D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001063638 0.000064868 0.000471174 2 6 0.005461582 0.000408097 0.003687326 3 6 0.005455223 -0.000406832 0.003682030 4 6 0.001060056 -0.000065132 0.000469168 5 1 0.000017309 -0.000004135 -0.000009673 6 1 0.000016785 0.000004122 -0.000009984 7 6 0.001983962 0.000009538 0.000949664 8 1 -0.000248541 -0.000041431 0.000195751 9 1 0.000198696 0.000010301 -0.000351844 10 6 0.001980851 -0.000008781 0.000948607 11 1 -0.000248693 0.000041218 0.000195714 12 1 0.000198195 -0.000010025 -0.000351750 13 1 0.000836061 -0.000042228 0.000570844 14 1 0.000836947 0.000042420 0.000571616 15 6 -0.005501621 0.000016636 -0.004283592 16 1 -0.000483665 -0.000002391 -0.000377353 17 6 -0.005502061 -0.000016039 -0.004284392 18 1 -0.000483451 0.000002468 -0.000377166 19 8 -0.002900795 0.000039707 -0.001275966 20 8 -0.002904393 -0.000041282 -0.001281075 21 6 -0.000854889 -0.000000937 0.000597035 22 1 -0.000124564 -0.000000330 0.000262635 23 1 0.000143368 0.000000168 0.000001231 ------------------------------------------------------------------- Cartesian Forces: Max 0.005502061 RMS 0.001791047 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000211 at pt 68 Maximum DWI gradient std dev = 0.003792942 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 4.38291 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657630 0.729853 1.448702 2 6 0 1.275405 1.418241 0.475151 3 6 0 1.276806 -1.418409 0.473536 4 6 0 0.658380 -0.731738 1.447884 5 1 0 0.078108 1.225470 2.224317 6 1 0 0.079411 -1.228810 2.222982 7 6 0 2.159974 0.772787 -0.551809 8 1 0 1.902255 1.146907 -1.562313 9 1 0 3.197528 1.129190 -0.365485 10 6 0 2.160594 -0.770919 -0.552813 11 1 0 1.902878 -1.143940 -1.563726 12 1 0 3.198487 -1.126725 -0.367255 13 1 0 1.201694 -2.501782 0.399129 14 1 0 1.199169 2.501616 0.401931 15 6 0 -0.826319 -0.672334 -1.181604 16 1 0 -0.312642 -1.450097 -1.701669 17 6 0 -0.826665 0.673408 -1.180935 18 1 0 -0.313434 1.451949 -1.700275 19 8 0 -1.757071 -1.167363 -0.253451 20 8 0 -1.757631 1.167041 -0.252245 21 6 0 -2.396346 -0.000621 0.341762 22 1 0 -3.454065 -0.000725 0.048270 23 1 0 -2.186355 -0.001129 1.418408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342879 0.000000 3 C 2.439131 2.836651 0.000000 4 C 1.461592 2.439126 1.342878 0.000000 5 H 1.087686 2.128441 3.390016 2.184085 0.000000 6 H 2.184080 3.390013 2.128442 1.087687 2.454280 7 C 2.502184 1.501240 2.575395 2.918416 3.499423 8 H 3.284698 2.148912 3.334174 3.760029 4.203838 9 H 3.146717 2.117730 3.298999 3.632992 4.055506 10 C 2.918438 2.575401 1.501239 2.502193 4.004343 11 H 3.759850 3.333994 2.148892 3.284582 4.826299 12 H 3.633255 3.299204 2.117751 3.146886 4.688906 13 H 3.441086 3.921452 1.088519 2.127940 4.299554 14 H 2.127943 1.088520 3.921448 3.441083 2.491269 15 C 3.329676 3.395966 2.778353 3.020276 4.002492 16 H 3.952018 3.935454 2.694228 3.373219 4.767044 17 C 3.020151 2.777786 3.396698 3.330238 3.566389 18 H 3.373492 2.694072 3.936149 3.952697 3.950572 19 O 3.511059 4.051187 3.129847 2.986421 3.902930 20 O 2.986276 3.129139 4.052051 3.511825 3.083295 21 C 3.329517 3.938618 3.939484 3.330074 3.342190 22 H 4.404656 4.956165 4.956996 4.405168 4.326081 23 H 2.936580 3.858513 3.859397 2.937205 2.698486 6 7 8 9 10 6 H 0.000000 7 C 4.004322 0.000000 8 H 4.826515 1.107928 0.000000 9 H 4.688601 1.112770 1.763645 0.000000 10 C 3.499432 1.543706 2.182633 2.172726 0.000000 11 H 4.203736 2.182641 2.290848 2.877329 1.107930 12 H 4.055662 2.172721 2.877114 2.255917 1.112768 13 H 2.491268 3.541946 4.201306 4.213306 2.195807 14 H 4.299554 2.195818 2.487533 2.542817 3.541943 15 C 3.566681 3.376827 3.301468 4.483624 3.053972 16 H 3.950387 3.518128 3.416082 4.556249 2.810347 17 C 4.003255 3.053799 2.795828 4.131201 3.377030 18 H 4.767886 2.810335 2.240840 3.769972 3.518327 19 O 3.083692 4.381374 4.523232 5.462120 3.949036 20 O 3.904045 3.948773 3.887345 4.956598 4.381612 21 C 3.343173 4.707088 4.839451 5.750487 4.707369 22 H 4.327009 5.698758 5.709746 6.759555 5.699026 23 H 2.699672 4.834384 5.188392 5.783259 4.834692 11 12 13 14 15 11 H 0.000000 12 H 1.763645 0.000000 13 H 2.487608 2.542697 0.000000 14 H 4.201083 4.213524 5.003400 0.000000 15 C 2.795880 4.131428 3.155698 4.084623 0.000000 16 H 2.240823 3.770048 2.795103 4.725118 1.067355 17 C 3.301467 4.483794 4.085666 3.154649 1.345742 18 H 3.416039 4.556325 4.726002 2.794466 2.246029 19 O 3.887492 4.957031 3.310713 4.757130 1.404572 20 O 4.523267 5.462390 4.758377 3.309336 2.261494 21 C 4.839565 5.750911 4.382349 4.380929 2.288411 22 H 5.709843 6.759955 5.296647 5.295222 2.978036 23 H 5.188541 5.783778 4.332559 4.331135 3.010029 16 17 18 19 20 16 H 0.000000 17 C 2.246031 0.000000 18 H 2.902046 1.067354 0.000000 19 O 2.064861 2.261486 3.322376 0.000000 20 O 3.322384 1.404578 2.064865 2.334405 0.000000 21 C 3.258590 2.288409 3.258587 1.457476 1.457475 22 H 3.877048 2.978025 3.877013 2.081314 2.081315 23 H 3.917293 3.010040 3.917327 2.083146 2.083148 21 22 23 21 C 0.000000 22 H 1.097682 0.000000 23 H 1.096934 1.866645 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8340442 0.9779239 0.9169942 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.6971007050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000246 0.000000 0.000120 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471296208896E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.99D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.23D-05 Max=1.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.72D-07 Max=4.68D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.04D-07 Max=9.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.84D-08 Max=1.70D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=3.07D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001138564 0.000050136 0.000494103 2 6 0.004824844 0.000292179 0.003214512 3 6 0.004819346 -0.000291154 0.003210069 4 6 0.001135361 -0.000050177 0.000492281 5 1 0.000039262 -0.000002734 0.000002190 6 1 0.000038778 0.000002743 0.000001894 7 6 0.001887110 0.000008779 0.000902466 8 1 -0.000193790 -0.000035463 0.000181693 9 1 0.000178112 0.000009217 -0.000290019 10 6 0.001884378 -0.000008184 0.000901440 11 1 -0.000193959 0.000035293 0.000181652 12 1 0.000177681 -0.000009005 -0.000289988 13 1 0.000727268 -0.000022787 0.000495575 14 1 0.000728070 0.000022923 0.000496236 15 6 -0.004931076 0.000011087 -0.003735424 16 1 -0.000448811 -0.000001253 -0.000346183 17 6 -0.004931327 -0.000010656 -0.003735944 18 1 -0.000448620 0.000001320 -0.000346022 19 8 -0.002844761 0.000032192 -0.001322975 20 8 -0.002848007 -0.000033452 -0.001327311 21 6 -0.000775771 -0.000000850 0.000562632 22 1 -0.000114286 -0.000000303 0.000262657 23 1 0.000151633 0.000000149 -0.000005535 ------------------------------------------------------------------- Cartesian Forces: Max 0.004931327 RMS 0.001610597 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000202 at pt 68 Maximum DWI gradient std dev = 0.003915989 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 4.64075 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661005 0.729924 1.450258 2 6 0 1.288670 1.418944 0.483867 3 6 0 1.290055 -1.419110 0.482240 4 6 0 0.661746 -0.731809 1.449434 5 1 0 0.079738 1.225414 2.224675 6 1 0 0.081024 -1.228753 2.223330 7 6 0 2.165307 0.772753 -0.549205 8 1 0 1.896137 1.146048 -1.557242 9 1 0 3.204447 1.129777 -0.374393 10 6 0 2.165919 -0.770884 -0.550212 11 1 0 1.896754 -1.143086 -1.558657 12 1 0 3.205392 -1.127305 -0.376163 13 1 0 1.225124 -2.503636 0.414949 14 1 0 1.222624 2.503477 0.417773 15 6 0 -0.839938 -0.672291 -1.191843 16 1 0 -0.327475 -1.450073 -1.712994 17 6 0 -0.840285 0.673365 -1.191175 18 1 0 -0.328261 1.451926 -1.711595 19 8 0 -1.763245 -1.167322 -0.256367 20 8 0 -1.763811 1.166997 -0.255169 21 6 0 -2.398510 -0.000623 0.343360 22 1 0 -3.458265 -0.000735 0.057280 23 1 0 -2.180909 -0.001124 1.418512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342618 0.000000 3 C 2.439489 2.838055 0.000000 4 C 1.461733 2.439486 1.342617 0.000000 5 H 1.087706 2.128234 3.390347 2.184137 0.000000 6 H 2.184132 3.390345 2.128235 1.087707 2.454168 7 C 2.502521 1.501098 2.575696 2.918726 3.499844 8 H 3.277769 2.147002 3.332695 3.753688 4.196248 9 H 3.155682 2.119064 3.300840 3.641041 4.065477 10 C 2.918744 2.575701 1.501097 2.502528 4.004666 11 H 3.753506 3.332517 2.146982 3.277652 4.819225 12 H 3.641293 3.301040 2.119085 3.155845 4.697804 13 H 3.441802 3.923700 1.088550 2.127657 4.300328 14 H 2.127659 1.088551 3.923696 3.441800 2.490888 15 C 3.346600 3.422315 2.810189 3.038905 4.014932 16 H 3.966817 3.958457 2.726979 3.390489 4.778000 17 C 3.038789 2.809644 3.423028 3.347153 3.580395 18 H 3.390759 2.726831 3.959129 3.967482 3.963835 19 O 3.519814 4.068279 3.151440 2.996666 3.908623 20 O 2.996540 3.150761 4.069131 3.520578 3.090585 21 C 3.334600 3.953506 3.954353 3.335146 3.344282 22 H 4.409381 4.973012 4.973824 4.409882 4.326489 23 H 2.934606 3.863693 3.864567 2.935225 2.695332 6 7 8 9 10 6 H 0.000000 7 C 4.004649 0.000000 8 H 4.819444 1.108125 0.000000 9 H 4.697510 1.112582 1.763824 0.000000 10 C 3.499852 1.543638 2.182091 2.173008 0.000000 11 H 4.196145 2.182098 2.289135 2.877230 1.108127 12 H 4.065628 2.173003 2.877018 2.257083 1.112579 13 H 2.490889 3.542353 4.202379 4.212182 2.195236 14 H 4.300329 2.195246 2.489362 2.538150 3.542350 15 C 3.580674 3.395973 3.305447 4.502524 3.075157 16 H 3.963647 3.536852 3.421776 4.574052 2.833792 17 C 4.015683 3.074993 2.800971 4.151542 3.396167 18 H 4.778827 2.833780 2.250629 3.791031 3.537037 19 O 3.090954 4.391260 4.520512 5.474354 3.960030 20 O 3.909731 3.959780 3.884721 4.969828 4.391494 21 C 3.345247 4.714150 4.834371 5.760738 4.714424 22 H 4.327397 5.708824 5.708889 6.771716 5.709083 23 H 2.696506 4.833258 5.176236 5.787530 4.833562 11 12 13 14 15 11 H 0.000000 12 H 1.763824 0.000000 13 H 2.489439 2.538032 0.000000 14 H 4.202160 4.212397 5.007114 0.000000 15 C 2.801014 4.151755 3.193757 4.114672 0.000000 16 H 2.250612 3.791101 2.837023 4.751161 1.067315 17 C 3.305437 4.502683 4.115687 3.192744 1.345656 18 H 3.421720 4.574114 4.752017 2.836408 2.245941 19 O 3.884860 4.970242 3.341668 4.779606 1.404516 20 O 4.520542 5.474618 4.780830 3.340333 2.261389 21 C 4.834478 5.761150 4.404647 4.403256 2.288478 22 H 5.708979 6.772101 5.322271 5.320879 2.977739 23 H 5.176383 5.788037 4.344048 4.342642 3.010418 16 17 18 19 20 16 H 0.000000 17 C 2.245942 0.000000 18 H 2.901999 1.067315 0.000000 19 O 2.064739 2.261382 3.322247 0.000000 20 O 3.322254 1.404522 2.064743 2.334319 0.000000 21 C 3.258632 2.288477 3.258630 1.457539 1.457538 22 H 3.877666 2.977729 3.877636 2.081440 2.081441 23 H 3.916758 3.010428 3.916787 2.083189 2.083191 21 22 23 21 C 0.000000 22 H 1.097689 0.000000 23 H 1.096951 1.866706 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8289943 0.9704202 0.9114406 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.1950590296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000267 0.000000 0.000143 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.481335239436E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.16D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.92D-05 Max=1.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.52D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.00D-07 Max=9.34D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.80D-08 Max=1.69D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=3.01D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001200355 0.000038715 0.000517994 2 6 0.004243574 0.000206146 0.002785906 3 6 0.004238790 -0.000205305 0.002782150 4 6 0.001197527 -0.000038584 0.000516359 5 1 0.000057437 -0.000001937 0.000012879 6 1 0.000057002 0.000001963 0.000012607 7 6 0.001789245 0.000008277 0.000858098 8 1 -0.000144893 -0.000030077 0.000166675 9 1 0.000160805 0.000008040 -0.000234038 10 6 0.001786838 -0.000007818 0.000857108 11 1 -0.000145068 0.000029949 0.000166630 12 1 0.000160430 -0.000007888 -0.000234046 13 1 0.000626417 -0.000009102 0.000425210 14 1 0.000627138 0.000009195 0.000425774 15 6 -0.004415406 0.000007367 -0.003256327 16 1 -0.000413123 -0.000000409 -0.000314232 17 6 -0.004415556 -0.000007065 -0.003256677 18 1 -0.000412969 0.000000466 -0.000314110 19 8 -0.002771971 0.000025544 -0.001343555 20 8 -0.002774820 -0.000026569 -0.001347175 21 6 -0.000704459 -0.000000766 0.000525752 22 1 -0.000103361 -0.000000279 0.000259588 23 1 0.000156067 0.000000137 -0.000012570 ------------------------------------------------------------------- Cartesian Forces: Max 0.004415556 RMS 0.001449020 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003965930 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 4.89858 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664961 0.729976 1.452065 2 6 0 1.301688 1.419491 0.492289 3 6 0 1.303059 -1.419654 0.490650 4 6 0 0.665693 -0.731861 1.451236 5 1 0 0.082212 1.225370 2.225451 6 1 0 0.083483 -1.228708 2.224096 7 6 0 2.170956 0.772721 -0.546440 8 1 0 1.891097 1.145251 -1.552046 9 1 0 3.211440 1.130349 -0.382331 10 6 0 2.171561 -0.770850 -0.547450 11 1 0 1.891707 -1.142292 -1.553462 12 1 0 3.212371 -1.127872 -0.384103 13 1 0 1.247597 -2.505126 0.430045 14 1 0 1.245122 2.504973 0.432891 15 6 0 -0.853570 -0.672256 -1.201827 16 1 0 -0.342675 -1.450034 -1.724453 17 6 0 -0.853917 0.673332 -1.201161 18 1 0 -0.343456 1.451889 -1.723049 19 8 0 -1.769945 -1.167290 -0.259652 20 8 0 -1.770518 1.166964 -0.258462 21 6 0 -2.400709 -0.000626 0.345021 22 1 0 -3.462642 -0.000746 0.067151 23 1 0 -2.174701 -0.001120 1.418469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342394 0.000000 3 C 2.439754 2.839146 0.000000 4 C 1.461837 2.439751 1.342393 0.000000 5 H 1.087721 2.128063 3.390598 2.184173 0.000000 6 H 2.184168 3.390596 2.128065 1.087722 2.454078 7 C 2.502773 1.500965 2.575910 2.918954 3.500160 8 H 3.271169 2.145208 3.331236 3.747648 4.189029 9 H 3.163837 2.120311 3.302504 3.648373 4.074509 10 C 2.918970 2.575914 1.500965 2.502779 4.004903 11 H 3.747464 3.331059 2.145188 3.271051 4.812512 12 H 3.648617 3.302700 2.120331 3.163995 4.705891 13 H 3.442364 3.925483 1.088576 2.127419 4.300953 14 H 2.127421 1.088576 3.925480 3.442363 2.490586 15 C 3.363828 3.448271 2.841502 3.057852 4.027767 16 H 3.982215 3.981463 2.759718 3.408457 4.789578 17 C 3.057745 2.840979 3.448966 3.364371 3.594823 18 H 3.408726 2.759578 3.982115 3.982867 3.977833 19 O 3.529640 4.085557 3.173325 3.008167 3.915488 20 O 3.008059 3.172672 4.086397 3.530401 3.099330 21 C 3.340308 3.968143 3.968973 3.340844 3.347235 22 H 4.414640 4.989655 4.990447 4.415130 4.327541 23 H 2.932458 3.867974 3.868837 2.933069 2.692426 6 7 8 9 10 6 H 0.000000 7 C 4.004889 0.000000 8 H 4.812733 1.108306 0.000000 9 H 4.705606 1.112401 1.764018 0.000000 10 C 3.500168 1.543572 2.181586 2.173286 0.000000 11 H 4.188925 2.181593 2.287543 2.877176 1.108309 12 H 4.074655 2.173281 2.876967 2.258222 1.112398 13 H 2.490587 3.542653 4.203335 4.211094 2.194748 14 H 4.300953 2.194756 2.491204 2.533887 3.542651 15 C 3.595088 3.415443 3.310466 4.521645 3.096668 16 H 3.977642 3.556219 3.428552 4.592538 2.857973 17 C 4.028506 3.096514 2.807300 4.172107 3.415629 18 H 4.790389 2.857962 2.261968 3.812899 3.556391 19 O 3.099672 4.401885 4.519000 5.487111 3.971834 20 O 3.916588 3.971596 3.883459 4.983632 4.402116 21 C 3.348181 4.721535 4.830269 5.770993 4.721801 22 H 4.328430 5.719456 5.709434 6.784157 5.719707 23 H 2.693586 4.831608 5.164188 5.790822 4.831906 11 12 13 14 15 11 H 0.000000 12 H 1.764018 0.000000 13 H 2.491284 2.533772 0.000000 14 H 4.203119 4.211307 5.010100 0.000000 15 C 2.807335 4.172306 3.230685 4.143863 0.000000 16 H 2.261948 3.812962 2.878202 4.776747 1.067281 17 C 3.310447 4.521794 4.144851 3.229706 1.345589 18 H 3.428482 4.592586 4.777576 2.877611 2.245859 19 O 3.883589 4.984025 3.372098 4.801642 1.404456 20 O 4.519024 5.487371 4.802843 3.370805 2.261296 21 C 4.830370 5.771392 4.426047 4.424684 2.288551 22 H 5.709516 6.784530 5.346959 5.345600 2.978001 23 H 5.164332 5.791319 4.354211 4.352822 3.010276 16 17 18 19 20 16 H 0.000000 17 C 2.245860 0.000000 18 H 2.901923 1.067281 0.000000 19 O 2.064627 2.261291 3.322123 0.000000 20 O 3.322129 1.404460 2.064631 2.334255 0.000000 21 C 3.258682 2.288550 3.258680 1.457601 1.457600 22 H 3.878721 2.977993 3.878696 2.081550 2.081551 23 H 3.915817 3.010284 3.915842 2.083235 2.083238 21 22 23 21 C 0.000000 22 H 1.097686 0.000000 23 H 1.096982 1.866776 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8241285 0.9627783 0.9057361 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.6871150799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000289 0.000000 0.000165 Rot= 1.000000 0.000000 -0.000102 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.490312740981E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.89D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.87D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.90D-06 Max=2.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.51D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.65D-08 Max=8.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.76D-08 Max=1.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001246429 0.000029577 0.000541366 2 6 0.003717265 0.000143289 0.002400743 3 6 0.003713082 -0.000142594 0.002397549 4 6 0.001243959 -0.000029320 0.000539916 5 1 0.000072098 -0.000001505 0.000022353 6 1 0.000071716 0.000001541 0.000022110 7 6 0.001691292 0.000007680 0.000814945 8 1 -0.000102084 -0.000025232 0.000151064 9 1 0.000146336 0.000006908 -0.000184280 10 6 0.001689161 -0.000007327 0.000813997 11 1 -0.000102258 0.000025142 0.000151016 12 1 0.000146009 -0.000006806 -0.000184315 13 1 0.000534544 -0.000000278 0.000360637 14 1 0.000535189 0.000000338 0.000361119 15 6 -0.003951471 0.000004919 -0.002839563 16 1 -0.000377671 0.000000220 -0.000282752 17 6 -0.003951589 -0.000004719 -0.002839831 18 1 -0.000377552 -0.000000172 -0.000282667 19 8 -0.002682668 0.000020291 -0.001339912 20 8 -0.002685111 -0.000021133 -0.001342887 21 6 -0.000641382 -0.000000688 0.000485794 22 1 -0.000091985 -0.000000254 0.000253363 23 1 0.000156692 0.000000124 -0.000019764 ------------------------------------------------------------------- Cartesian Forces: Max 0.003951589 RMS 0.001304736 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000174 at pt 68 Maximum DWI gradient std dev = 0.003944126 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 5.15641 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669526 0.730014 1.454153 2 6 0 1.314409 1.419909 0.500381 3 6 0 1.315766 -1.420070 0.498732 4 6 0 0.670250 -0.731898 1.453320 5 1 0 0.085559 1.225330 2.226685 6 1 0 0.086813 -1.228666 2.225321 7 6 0 2.176920 0.772691 -0.543511 8 1 0 1.887217 1.144515 -1.546770 9 1 0 3.218525 1.130896 -0.389217 10 6 0 2.177518 -0.770819 -0.544524 11 1 0 1.887820 -1.141558 -1.548188 12 1 0 3.219442 -1.128414 -0.390992 13 1 0 1.268955 -2.506296 0.444284 14 1 0 1.266504 2.506149 0.447150 15 6 0 -0.867205 -0.672230 -1.211564 16 1 0 -0.358148 -1.449986 -1.735953 17 6 0 -0.867553 0.673306 -1.210899 18 1 0 -0.358925 1.451842 -1.734546 19 8 0 -1.777162 -1.167269 -0.263288 20 8 0 -1.777741 1.166940 -0.262106 21 6 0 -2.402950 -0.000628 0.346723 22 1 0 -3.467175 -0.000757 0.077821 23 1 0 -2.167790 -0.001115 1.418248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342204 0.000000 3 C 2.439942 2.839980 0.000000 4 C 1.461913 2.439940 1.342203 0.000000 5 H 1.087732 2.127924 3.390778 2.184193 0.000000 6 H 2.184189 3.390776 2.127926 1.087733 2.453997 7 C 2.502942 1.500842 2.576054 2.919105 3.500380 8 H 3.264984 2.143543 3.329824 3.741988 4.182280 9 H 3.171138 2.121455 3.303993 3.654948 4.082566 10 C 2.919118 2.576057 1.500842 2.502948 4.005060 11 H 3.741802 3.329647 2.143524 3.264866 4.806243 12 H 3.655187 3.304186 2.121474 3.171292 4.713127 13 H 3.442797 3.926869 1.088597 2.127225 4.301443 14 H 2.127227 1.088598 3.926866 3.442796 2.490357 15 C 3.381402 3.473794 2.872236 3.077163 4.041046 16 H 3.998161 4.004364 2.792257 3.427056 4.801739 17 C 3.077065 2.871733 3.474470 3.381937 3.609728 18 H 3.427324 2.792125 4.004996 3.998801 3.992521 19 O 3.540560 4.102986 3.195432 3.020946 3.923547 20 O 3.020855 3.194804 4.103813 3.541318 3.109562 21 C 3.346692 3.982499 3.983311 3.347218 3.351105 22 H 4.420476 5.006036 5.006809 4.420955 4.329298 23 H 2.930222 3.871370 3.872222 2.930827 2.689854 6 7 8 9 10 6 H 0.000000 7 C 4.005047 0.000000 8 H 4.806466 1.108472 0.000000 9 H 4.712851 1.112231 1.764226 0.000000 10 C 3.500387 1.543510 2.181118 2.173553 0.000000 11 H 4.182174 2.181125 2.286074 2.877158 1.108474 12 H 4.082708 2.173549 2.876952 2.259311 1.112228 13 H 2.490359 3.542865 4.204161 4.210073 2.194336 14 H 4.301442 2.194343 2.492999 2.530062 3.542863 15 C 3.609979 3.435228 3.316590 4.541003 3.118494 16 H 3.992326 3.576141 3.436407 4.611641 2.882772 17 C 4.041772 3.118349 2.814890 4.192920 3.435405 18 H 4.802536 2.882763 2.274833 3.835500 3.576299 19 O 3.109879 4.413245 4.518777 5.500391 3.984440 20 O 3.924638 3.984215 3.883656 4.998013 4.413473 21 C 3.352033 4.729244 4.827235 5.781257 4.729503 22 H 4.330167 5.730627 5.711432 6.796863 5.730869 23 H 2.691001 4.829470 5.152367 5.793166 4.829764 11 12 13 14 15 11 H 0.000000 12 H 1.764226 0.000000 13 H 2.493080 2.529950 0.000000 14 H 4.203947 4.210284 5.012446 0.000000 15 C 2.814915 4.193105 3.266315 4.172066 0.000000 16 H 2.274809 3.835555 2.918337 4.801712 1.067252 17 C 3.316561 4.541142 4.173028 3.265369 1.345536 18 H 3.436323 4.611678 4.802515 2.917770 2.245782 19 O 3.883777 4.998387 3.401834 4.823134 1.404391 20 O 4.518795 5.500646 4.824314 3.400582 2.261215 21 C 4.827330 5.781645 4.446434 4.445099 2.288628 22 H 5.711506 6.797223 5.370563 5.369236 2.978797 23 H 5.152507 5.793654 4.362998 4.361626 3.009623 16 17 18 19 20 16 H 0.000000 17 C 2.245783 0.000000 18 H 2.901828 1.067252 0.000000 19 O 2.064528 2.261210 3.322008 0.000000 20 O 3.322013 1.404395 2.064531 2.334209 0.000000 21 C 3.258741 2.288628 3.258740 1.457661 1.457660 22 H 3.880217 2.978790 3.880197 2.081646 2.081646 23 H 3.914463 3.009630 3.914484 2.083283 2.083286 21 22 23 21 C 0.000000 22 H 1.097672 0.000000 23 H 1.097026 1.866855 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8194315 0.9550122 0.8998876 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.1734592311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000312 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.498344306000E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=5.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.82D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.58D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.85D-06 Max=2.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.48D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.33D-08 Max=8.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001275162 0.000022102 0.000562285 2 6 0.003245113 0.000098103 0.002058170 3 6 0.003241440 -0.000097522 0.002055439 4 6 0.001273020 -0.000021760 0.000561015 5 1 0.000083453 -0.000001273 0.000030512 6 1 0.000083124 0.000001315 0.000030300 7 6 0.001593614 0.000006855 0.000771734 8 1 -0.000065471 -0.000020897 0.000135318 9 1 0.000134199 0.000005885 -0.000140971 10 6 0.001591714 -0.000006581 0.000770834 11 1 -0.000065639 0.000020843 0.000135267 12 1 0.000133912 -0.000005826 -0.000141023 13 1 0.000452277 0.000004680 0.000302483 14 1 0.000452850 -0.000004645 0.000302895 15 6 -0.003535620 0.000003336 -0.002478305 16 1 -0.000343273 0.000000685 -0.000252650 17 6 -0.003535742 -0.000003217 -0.002478536 18 1 -0.000343189 -0.000000646 -0.000252598 19 8 -0.002577710 0.000016584 -0.001314709 20 8 -0.002579758 -0.000017287 -0.001317118 21 6 -0.000586712 -0.000000616 0.000442529 22 1 -0.000080443 -0.000000231 0.000244049 23 1 0.000153680 0.000000115 -0.000026922 ------------------------------------------------------------------- Cartesian Forces: Max 0.003535742 RMS 0.001176055 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000158 at pt 45 Maximum DWI gradient std dev = 0.003873014 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 5.41423 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674713 0.730041 1.456546 2 6 0 1.326790 1.420222 0.508114 3 6 0 1.328133 -1.420381 0.506454 4 6 0 0.675429 -0.731924 1.455708 5 1 0 0.089786 1.225288 2.228407 6 1 0 0.091026 -1.228623 2.227033 7 6 0 2.183189 0.772663 -0.540423 8 1 0 1.884547 1.143842 -1.541462 9 1 0 3.225716 1.131409 -0.394999 10 6 0 2.183780 -0.770791 -0.541439 11 1 0 1.885141 -1.140886 -1.542884 12 1 0 3.226620 -1.128925 -0.396777 13 1 0 1.289071 -2.507195 0.457562 14 1 0 1.286646 2.507052 0.460447 15 6 0 -0.880829 -0.672209 -1.221061 16 1 0 -0.373804 -1.449930 -1.747416 17 6 0 -0.881177 0.673286 -1.220396 18 1 0 -0.374578 1.451788 -1.746005 19 8 0 -1.784872 -1.167255 -0.267247 20 8 0 -1.785457 1.166925 -0.266072 21 6 0 -2.405244 -0.000630 0.348439 22 1 0 -3.471836 -0.000768 0.089187 23 1 0 -2.160270 -0.001110 1.417821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342043 0.000000 3 C 2.440070 2.840603 0.000000 4 C 1.461965 2.440069 1.342042 0.000000 5 H 1.087740 2.127813 3.390898 2.184198 0.000000 6 H 2.184195 3.390896 2.127815 1.087741 2.453912 7 C 2.503038 1.500726 2.576143 2.919188 3.500518 8 H 3.259292 2.142018 3.328483 3.736775 4.176088 9 H 3.177567 2.122486 3.305310 3.660749 4.089637 10 C 2.919199 2.576146 1.500726 2.503043 4.005145 11 H 3.736587 3.328306 2.141999 3.259172 4.800491 12 H 3.660982 3.305500 2.122505 3.177717 4.719496 13 H 3.443123 3.927923 1.088614 2.127072 4.301814 14 H 2.127074 1.088615 3.927921 3.443122 2.490195 15 C 3.399352 3.498842 2.902341 3.096869 4.054802 16 H 4.014603 4.027059 2.824427 3.446219 4.814445 17 C 3.096779 2.901858 3.499500 3.399878 3.625151 18 H 3.446486 2.824306 4.027673 4.015231 4.007854 19 O 3.552570 4.120517 3.217683 3.034991 3.932798 20 O 3.034917 3.217080 4.121333 3.553324 3.121277 21 C 3.353792 3.996549 3.997345 3.354309 3.355940 22 H 4.426920 5.022103 5.022859 4.427389 4.331816 23 H 2.928005 3.873931 3.874773 2.928603 2.687723 6 7 8 9 10 6 H 0.000000 7 C 4.005135 0.000000 8 H 4.800715 1.108621 0.000000 9 H 4.719225 1.112074 1.764446 0.000000 10 C 3.500524 1.543455 2.180689 2.173808 0.000000 11 H 4.175981 2.180696 2.284729 2.877170 1.108624 12 H 4.089776 2.173803 2.876966 2.260335 1.112072 13 H 2.490197 3.543006 4.204850 4.209144 2.193993 14 H 4.301814 2.194000 2.494688 2.526693 3.543004 15 C 3.625390 3.455305 3.323853 4.560606 3.140610 16 H 4.007654 3.596522 3.445318 4.631294 2.908065 17 C 4.055516 3.140475 2.823780 4.213992 3.455474 18 H 4.815229 2.908060 2.289173 3.858753 3.596669 19 O 3.121569 4.425316 4.519892 5.514179 3.997819 20 O 3.933880 3.997607 3.885367 5.012957 4.425540 21 C 3.356851 4.737276 4.825334 5.791540 4.737528 22 H 4.332666 5.742291 5.714891 6.809806 5.742526 23 H 2.688856 4.826912 5.140896 5.794632 4.827201 11 12 13 14 15 11 H 0.000000 12 H 1.764446 0.000000 13 H 2.494771 2.526583 0.000000 14 H 4.204638 4.209354 5.014248 0.000000 15 C 2.823795 4.214163 3.300517 4.199180 0.000000 16 H 2.289143 3.858798 2.957176 4.825915 1.067228 17 C 3.323813 4.560736 4.200116 3.299604 1.345495 18 H 3.445221 4.631320 4.826694 2.956633 2.245711 19 O 3.885478 5.013312 3.430730 4.843995 1.404324 20 O 4.519904 5.514429 4.845154 3.429517 2.261143 21 C 4.825422 5.791916 4.465729 4.464422 2.288709 22 H 5.714956 6.810155 5.392968 5.391673 2.980083 23 H 5.141032 5.795111 4.370413 4.369058 3.008494 16 17 18 19 20 16 H 0.000000 17 C 2.245712 0.000000 18 H 2.901719 1.067227 0.000000 19 O 2.064441 2.261139 3.321904 0.000000 20 O 3.321908 1.404328 2.064444 2.334180 0.000000 21 C 3.258808 2.288709 3.258807 1.457719 1.457719 22 H 3.882137 2.980078 3.882120 2.081727 2.081727 23 H 3.912705 3.008501 3.912723 2.083332 2.083335 21 22 23 21 C 0.000000 22 H 1.097647 0.000000 23 H 1.097083 1.866942 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8148897 0.9471408 0.8939072 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.6545792029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000335 0.000000 0.000209 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505536450453E-01 A.U. after 11 cycles NFock= 10 Conv=0.25D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.13D-04 Max=5.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.77D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.81D-06 Max=2.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=9.03D-08 Max=8.37D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.69D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.86D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001285941 0.000015941 0.000578702 2 6 0.002825724 0.000066191 0.001757007 3 6 0.002822493 -0.000065701 0.001754662 4 6 0.001284097 -0.000015548 0.000577603 5 1 0.000091703 -0.000001143 0.000037239 6 1 0.000091421 0.000001188 0.000037057 7 6 0.001496273 0.000005806 0.000727652 8 1 -0.000035010 -0.000017063 0.000119900 9 1 0.000123847 0.000004995 -0.000104165 10 6 0.001494581 -0.000005595 0.000726805 11 1 -0.000035172 0.000017037 0.000119848 12 1 0.000123596 -0.000004966 -0.000104229 13 1 0.000379904 0.000006788 0.000251131 14 1 0.000380414 -0.000006768 0.000251485 15 6 -0.003163897 0.000002335 -0.002165904 16 1 -0.000310543 0.000001018 -0.000224544 17 6 -0.003164024 -0.000002278 -0.002166120 18 1 -0.000310485 -0.000000988 -0.000224514 19 8 -0.002458556 0.000014318 -0.001270982 20 8 -0.002460249 -0.000014918 -0.001272907 21 6 -0.000540314 -0.000000546 0.000396191 22 1 -0.000069081 -0.000000203 0.000231845 23 1 0.000147338 0.000000101 -0.000033763 ------------------------------------------------------------------- Cartesian Forces: Max 0.003164024 RMS 0.001061232 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000142 at pt 45 Maximum DWI gradient std dev = 0.003797912 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 5.67206 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680518 0.730059 1.459258 2 6 0 1.338799 1.420452 0.515469 3 6 0 1.340127 -1.420608 0.513799 4 6 0 0.681227 -0.731940 1.458414 5 1 0 0.094885 1.225243 2.230632 6 1 0 0.096110 -1.228576 2.229249 7 6 0 2.189746 0.772639 -0.537187 8 1 0 1.883096 1.143231 -1.536170 9 1 0 3.233022 1.131883 -0.399663 10 6 0 2.190329 -0.770766 -0.538208 11 1 0 1.883682 -1.140275 -1.537594 12 1 0 3.233913 -1.129397 -0.401445 13 1 0 1.307871 -2.507870 0.469815 14 1 0 1.305471 2.507731 0.472718 15 6 0 -0.894428 -0.672193 -1.230325 16 1 0 -0.389561 -1.449870 -1.758774 17 6 0 -0.894776 0.673270 -1.229661 18 1 0 -0.390333 1.451729 -1.757362 19 8 0 -1.793036 -1.167248 -0.271493 20 8 0 -1.793626 1.166915 -0.270323 21 6 0 -2.407609 -0.000633 0.350133 22 1 0 -3.476599 -0.000778 0.101110 23 1 0 -2.152269 -0.001106 1.417156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341906 0.000000 3 C 2.440152 2.841060 0.000000 4 C 1.461999 2.440151 1.341906 0.000000 5 H 1.087747 2.127725 3.390969 2.184190 0.000000 6 H 2.184186 3.390968 2.127727 1.087748 2.453820 7 C 2.503073 1.500619 2.576190 2.919215 3.500588 8 H 3.254150 2.140638 3.327230 3.732062 4.170518 9 H 3.183131 2.123398 3.306459 3.665780 4.095738 10 C 2.919224 2.576193 1.500619 2.503077 4.005173 11 H 3.731873 3.327054 2.140620 3.254029 4.795311 12 H 3.666008 3.306648 2.123417 3.183278 4.725004 13 H 3.443363 3.928708 1.088629 2.126955 4.302086 14 H 2.126956 1.088629 3.928706 3.443362 2.490091 15 C 3.417692 3.523387 2.931779 3.116981 4.069057 16 H 4.031487 4.049463 2.856093 3.465878 4.827658 17 C 3.116899 2.931316 3.524028 3.418208 3.641117 18 H 3.466146 2.855982 4.050060 4.032104 4.023783 19 O 3.565633 4.138101 3.239998 3.050253 3.943208 20 O 3.050194 3.239419 4.138905 3.566382 3.134430 21 C 3.361636 4.010285 4.011065 3.362143 3.361774 22 H 4.433995 5.037821 5.038559 4.434454 4.335146 23 H 2.925929 3.875748 3.876580 2.926520 2.686145 6 7 8 9 10 6 H 0.000000 7 C 4.005164 0.000000 8 H 4.795536 1.108755 0.000000 9 H 4.724739 1.111932 1.764674 0.000000 10 C 3.500594 1.543405 2.180299 2.174045 0.000000 11 H 4.170410 2.180305 2.283506 2.877204 1.108758 12 H 4.095875 2.174041 2.877003 2.261281 1.111930 13 H 2.490093 3.543091 4.205400 4.208324 2.193712 14 H 4.302085 2.193717 2.496226 2.523779 3.543089 15 C 3.641343 3.475644 3.332258 4.580450 3.162983 16 H 4.023578 3.617270 3.455242 4.651423 2.933734 17 C 4.069758 3.162858 2.833970 4.235320 3.475805 18 H 4.828429 2.933734 2.304902 3.882569 3.617407 19 O 3.134700 4.438052 4.522352 5.528443 4.011923 20 O 3.944280 4.011723 3.888600 5.028433 4.438273 21 C 3.362668 4.745625 4.824595 5.801853 4.745871 22 H 4.335979 5.754394 5.719770 6.822954 5.754622 23 H 2.687264 4.824027 5.129894 5.795330 4.824312 11 12 13 14 15 11 H 0.000000 12 H 1.764674 0.000000 13 H 2.496310 2.523671 0.000000 14 H 4.205191 4.208533 5.015602 0.000000 15 C 2.833974 4.235478 3.333212 4.225141 0.000000 16 H 2.304865 3.882603 2.994536 4.849257 1.067207 17 C 3.332206 4.580570 4.226053 3.332331 1.345463 18 H 3.455130 4.651438 4.850013 2.994018 2.245645 19 O 3.888701 5.028770 3.458674 4.864160 1.404256 20 O 4.522355 5.528688 4.865299 3.457499 2.261079 21 C 4.824674 5.802219 4.483899 4.482619 2.288790 22 H 5.719826 6.823291 5.414111 5.412845 2.981798 23 H 5.130025 5.795801 4.376516 4.375178 3.006938 16 17 18 19 20 16 H 0.000000 17 C 2.245646 0.000000 18 H 2.901599 1.067206 0.000000 19 O 2.064370 2.261075 3.321810 0.000000 20 O 3.321814 1.404260 2.064373 2.334163 0.000000 21 C 3.258880 2.288790 3.258879 1.457776 1.457776 22 H 3.884435 2.981795 3.884422 2.081794 2.081794 23 H 3.910574 3.006944 3.910590 2.083380 2.083383 21 22 23 21 C 0.000000 22 H 1.097612 0.000000 23 H 1.097149 1.867037 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8104912 0.9391862 0.8878108 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1312223888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000357 0.000000 0.000228 Rot= 1.000000 0.000000 -0.000094 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.511985280419E-01 A.U. after 11 cycles NFock= 10 Conv=0.23D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.12D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.72D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.94D-07 Max=4.41D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.77D-08 Max=8.10D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.66D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=2.81D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001279071 0.000010928 0.000588752 2 6 0.002457049 0.000044092 0.001495595 3 6 0.002454201 -0.000043673 0.001493575 4 6 0.001277487 -0.000010511 0.000587806 5 1 0.000097068 -0.000001056 0.000042442 6 1 0.000096830 0.000001102 0.000042290 7 6 0.001399277 0.000004649 0.000682335 8 1 -0.000010505 -0.000013712 0.000105252 9 1 0.000114762 0.000004228 -0.000073727 10 6 0.001397759 -0.000004479 0.000681543 11 1 -0.000010658 0.000013712 0.000105199 12 1 0.000114540 -0.000004227 -0.000073796 13 1 0.000317345 0.000007006 0.000206699 14 1 0.000317793 -0.000006996 0.000207003 15 6 -0.002832150 0.000001710 -0.001896051 16 1 -0.000279898 0.000001245 -0.000198791 17 6 -0.002832288 -0.000001702 -0.001896253 18 1 -0.000279864 -0.000001223 -0.000198782 19 8 -0.002327262 0.000013222 -0.001212063 20 8 -0.002328628 -0.000013743 -0.001213582 21 6 -0.000501771 -0.000000482 0.000347410 22 1 -0.000058292 -0.000000182 0.000217108 23 1 0.000138134 0.000000093 -0.000039963 ------------------------------------------------------------------- Cartesian Forces: Max 0.002832288 RMS 0.000958543 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000128 at pt 45 Maximum DWI gradient std dev = 0.003778026 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 5.92989 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686917 0.730070 1.462291 2 6 0 1.350419 1.420616 0.522442 3 6 0 1.351734 -1.420771 0.520763 4 6 0 0.687618 -0.731949 1.461443 5 1 0 0.100821 1.225193 2.233359 6 1 0 0.102033 -1.228523 2.231968 7 6 0 2.196564 0.772617 -0.533823 8 1 0 1.882832 1.142681 -1.530932 9 1 0 3.240441 1.132314 -0.403239 10 6 0 2.197140 -0.770743 -0.534847 11 1 0 1.883409 -1.139724 -1.532361 12 1 0 3.241320 -1.129829 -0.405026 13 1 0 1.325337 -2.508366 0.481021 14 1 0 1.322961 2.508231 0.483943 15 6 0 -0.907986 -0.672180 -1.239365 16 1 0 -0.405351 -1.449806 -1.769978 17 6 0 -0.908336 0.673258 -1.238702 18 1 0 -0.406121 1.451666 -1.768565 19 8 0 -1.801603 -1.167244 -0.275980 20 8 0 -1.802198 1.166909 -0.274816 21 6 0 -2.410065 -0.000635 0.351767 22 1 0 -3.481440 -0.000789 0.113419 23 1 0 -2.143946 -0.001101 1.416230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341792 0.000000 3 C 2.440199 2.841388 0.000000 4 C 1.462020 2.440198 1.341791 0.000000 5 H 1.087751 2.127657 3.391002 2.184169 0.000000 6 H 2.184166 3.391001 2.127659 1.087752 2.453717 7 C 2.503061 1.500519 2.576206 2.919199 3.500609 8 H 3.249591 2.139406 3.326079 3.727879 4.165605 9 H 3.187865 2.124191 3.307451 3.670071 4.100914 10 C 2.919207 2.576209 1.500519 2.503065 4.005157 11 H 3.727688 3.325903 2.139388 3.249470 4.790731 12 H 3.670295 3.307638 2.124210 3.188010 4.729687 13 H 3.443536 3.929281 1.088641 2.126868 4.302278 14 H 2.126869 1.088642 3.929279 3.443535 2.490034 15 C 3.436418 3.547416 2.960537 3.137497 4.083814 16 H 4.048762 4.071516 2.887159 3.485969 4.841337 17 C 3.137423 2.960093 3.548040 3.436926 3.657628 18 H 3.486239 2.887059 4.072097 4.049369 4.040257 19 O 3.579681 4.155688 3.262302 3.066650 3.954713 20 O 3.066604 3.261746 4.156480 3.580425 3.148940 21 C 3.370236 4.023720 4.024485 3.370733 3.368619 22 H 4.441712 5.053173 5.053895 4.442162 4.339329 23 H 2.924127 3.876948 3.877771 2.924712 2.685233 6 7 8 9 10 6 H 0.000000 7 C 4.005149 0.000000 8 H 4.790958 1.108874 0.000000 9 H 4.729426 1.111807 1.764909 0.000000 10 C 3.500614 1.543361 2.179947 2.174264 0.000000 11 H 4.165496 2.179952 2.282405 2.877257 1.108877 12 H 4.101049 2.174260 2.877057 2.262143 1.111804 13 H 2.490037 3.543134 4.205818 4.207623 2.193481 14 H 4.302277 2.193486 2.497580 2.521303 3.543133 15 C 3.657842 3.496207 3.341766 4.600517 3.185572 16 H 4.040047 3.638297 3.466109 4.671950 2.959667 17 C 4.084504 3.185456 2.845413 4.256886 3.496359 18 H 4.842097 2.959673 2.321906 3.906855 3.638424 19 O 3.149189 4.451391 4.526116 5.543137 4.026682 20 O 3.955776 4.026493 3.893310 5.044393 4.451608 21 C 3.369496 4.754284 4.825007 5.812213 4.754522 22 H 4.340145 5.766871 5.725978 6.836267 5.767091 23 H 2.686339 4.820931 5.119468 5.795406 4.821211 11 12 13 14 15 11 H 0.000000 12 H 1.764909 0.000000 13 H 2.497665 2.521197 0.000000 14 H 4.205610 4.207831 5.016598 0.000000 15 C 2.845405 4.257030 3.364378 4.249933 0.000000 16 H 2.321860 3.906877 3.030318 4.871681 1.067190 17 C 3.341703 4.600628 4.250820 3.363528 1.345438 18 H 3.465983 4.671956 4.872416 3.029826 2.245583 19 O 3.893400 5.044713 3.485602 4.883595 1.404190 20 O 4.526110 5.543377 4.884713 3.484463 2.261022 21 C 4.825078 5.812569 4.500961 4.499707 2.288867 22 H 5.726025 6.836594 5.433984 5.432747 2.983865 23 H 5.119594 5.795868 4.381429 4.380109 3.005017 16 17 18 19 20 16 H 0.000000 17 C 2.245584 0.000000 18 H 2.901473 1.067189 0.000000 19 O 2.064314 2.261019 3.321727 0.000000 20 O 3.321730 1.404193 2.064317 2.334153 0.000000 21 C 3.258953 2.288867 3.258953 1.457830 1.457830 22 H 3.887050 2.983862 3.887039 2.081850 2.081850 23 H 3.908118 3.005022 3.908131 2.083426 2.083429 21 22 23 21 C 0.000000 22 H 1.097568 0.000000 23 H 1.097224 1.867139 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8062259 0.9311725 0.8816168 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6043121723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000377 0.000000 0.000244 Rot= 1.000000 0.000000 -0.000090 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517775693482E-01 A.U. after 11 cycles NFock= 10 Conv=0.22D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.67D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.84D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.53D-08 Max=7.85D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.63D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.79D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001255715 0.000006972 0.000591109 2 6 0.002136149 0.000029106 0.001271599 3 6 0.002133637 -0.000028742 0.001269855 4 6 0.001254359 -0.000006552 0.000590299 5 1 0.000099812 -0.000000988 0.000046089 6 1 0.000099612 0.000001032 0.000045963 7 6 0.001302727 0.000003509 0.000635813 8 1 0.000008419 -0.000010870 0.000091735 9 1 0.000106487 0.000003557 -0.000049322 10 6 0.001301359 -0.000003369 0.000635072 11 1 0.000008273 0.000010890 0.000091682 12 1 0.000106290 -0.000003576 -0.000049396 13 1 0.000264222 0.000006159 0.000169045 14 1 0.000264616 -0.000006154 0.000169307 15 6 -0.002536276 0.000001322 -0.001662931 16 1 -0.000251592 0.000001386 -0.000175548 17 6 -0.002536417 -0.000001350 -0.001663118 18 1 -0.000251574 -0.000001370 -0.000175551 19 8 -0.002186296 0.000012949 -0.001141418 20 8 -0.002187382 -0.000013411 -0.001142605 21 6 -0.000470335 -0.000000424 0.000297210 22 1 -0.000048434 -0.000000159 0.000200307 23 1 0.000126627 0.000000085 -0.000045195 ------------------------------------------------------------------- Cartesian Forces: Max 0.002536417 RMS 0.000866344 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000115 at pt 45 Maximum DWI gradient std dev = 0.003864217 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 6.18772 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693872 0.730076 1.465636 2 6 0 1.361657 1.420732 0.529044 3 6 0 1.362958 -1.420884 0.527357 4 6 0 0.694566 -0.731954 1.464784 5 1 0 0.107542 1.225138 2.236571 6 1 0 0.108742 -1.228465 2.235172 7 6 0 2.203612 0.772598 -0.530351 8 1 0 1.883680 1.142190 -1.525781 9 1 0 3.247969 1.132701 -0.405797 10 6 0 2.204180 -0.770724 -0.531379 11 1 0 1.884247 -1.139231 -1.527213 12 1 0 3.248836 -1.130217 -0.407589 13 1 0 1.341511 -2.508726 0.491210 14 1 0 1.339159 2.508593 0.494148 15 6 0 -0.921495 -0.672171 -1.248193 16 1 0 -0.421121 -1.449740 -1.780995 17 6 0 -0.921845 0.673248 -1.247531 18 1 0 -0.421890 1.451600 -1.779582 19 8 0 -1.810516 -1.167241 -0.280660 20 8 0 -1.811115 1.166905 -0.279501 21 6 0 -2.412636 -0.000637 0.353298 22 1 0 -3.486341 -0.000800 0.125925 23 1 0 -2.135478 -0.001097 1.415024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341695 0.000000 3 C 2.440221 2.841617 0.000000 4 C 1.462030 2.440220 1.341695 0.000000 5 H 1.087755 2.127607 3.391006 2.184139 0.000000 6 H 2.184136 3.391005 2.127609 1.087755 2.453604 7 C 2.503015 1.500427 2.576200 2.919154 3.500594 8 H 3.245621 2.138317 3.325038 3.724229 4.161351 9 H 3.191830 2.124868 3.308298 3.673673 4.105233 10 C 2.919161 2.576202 1.500428 2.503019 4.005110 11 H 3.724037 3.324861 2.138300 3.245499 4.786752 12 H 3.673895 3.308484 2.124887 3.191972 4.733604 13 H 3.443658 3.929691 1.088653 2.126806 4.302407 14 H 2.126807 1.088653 3.929690 3.443658 2.490016 15 C 3.455514 3.570938 2.988624 3.158397 4.099059 16 H 4.066377 4.093188 2.917578 3.506431 4.855440 17 C 3.158331 2.988199 3.571547 3.456014 3.674669 18 H 3.506703 2.917490 4.093753 4.066976 4.057225 19 O 3.594625 4.173237 3.284535 3.084070 3.967226 20 O 3.084037 3.284000 4.174017 3.595362 3.164689 21 C 3.379590 4.036888 4.037637 3.380078 3.376468 22 H 4.450077 5.068169 5.068875 4.450518 4.344392 23 H 2.922738 3.877694 3.878506 2.923316 2.685094 6 7 8 9 10 6 H 0.000000 7 C 4.005103 0.000000 8 H 4.786980 1.108980 0.000000 9 H 4.733347 1.111697 1.765146 0.000000 10 C 3.500599 1.543322 2.179632 2.174463 0.000000 11 H 4.161241 2.179638 2.281422 2.877323 1.108982 12 H 4.105366 2.174459 2.877123 2.262919 1.111695 13 H 2.490019 3.543147 4.206113 4.207040 2.193293 14 H 4.302406 2.193298 2.498734 2.519234 3.543146 15 C 3.674872 3.516952 3.352308 4.620782 3.208330 16 H 4.057009 3.659524 3.477835 4.692802 2.985768 17 C 4.099738 3.208224 2.858024 4.278664 3.517096 18 H 4.856189 2.985780 2.340043 3.931520 3.659642 19 O 3.164919 4.465260 4.531101 5.558207 4.042013 20 O 3.968278 4.041835 3.899401 5.060776 4.465472 21 C 3.377330 4.763242 4.826522 5.822640 4.763473 22 H 4.345194 5.779654 5.733383 6.849707 5.779867 23 H 2.686186 4.817757 5.109703 5.795031 4.818033 11 12 13 14 15 11 H 0.000000 12 H 1.765146 0.000000 13 H 2.498821 2.519129 0.000000 14 H 4.205906 4.207248 5.017320 0.000000 15 C 2.858004 4.278794 3.394061 4.273590 0.000000 16 H 2.339987 3.931529 3.064513 4.893185 1.067177 17 C 3.352231 4.620884 4.274454 3.393240 1.345419 18 H 3.477695 4.692800 4.893900 3.064046 2.245525 19 O 3.899481 5.061079 3.511501 4.902299 1.404127 20 O 4.531087 5.558442 4.903397 3.510397 2.260970 21 C 4.826585 5.822985 4.516984 4.515755 2.288937 22 H 5.733420 6.850024 5.452640 5.451430 2.986197 23 H 5.109824 5.795486 4.385326 4.384023 3.002802 16 17 18 19 20 16 H 0.000000 17 C 2.245526 0.000000 18 H 2.901340 1.067176 0.000000 19 O 2.064275 2.260968 3.321652 0.000000 20 O 3.321656 1.404130 2.064277 2.334146 0.000000 21 C 3.259024 2.288937 3.259024 1.457881 1.457881 22 H 3.889904 2.986195 3.889895 2.081895 2.081895 23 H 3.905398 3.002807 3.905409 2.083468 2.083472 21 22 23 21 C 0.000000 22 H 1.097516 0.000000 23 H 1.097306 1.867246 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8020856 0.9231235 0.8753442 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0748388794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000395 0.000000 0.000255 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.522981272234E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.09D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.63D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.41D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.32D-08 Max=7.62D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.60D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-09 Max=2.76D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001217680 0.000003998 0.000585149 2 6 0.001859315 0.000019149 0.001082011 3 6 0.001857100 -0.000018827 0.001080502 4 6 0.001216521 -0.000003588 0.000584459 5 1 0.000100239 -0.000000926 0.000048219 6 1 0.000100073 0.000000969 0.000048115 7 6 0.001206919 0.000002502 0.000588430 8 1 0.000022282 -0.000008507 0.000079588 9 1 0.000098687 0.000002985 -0.000030438 10 6 0.001205678 -0.000002385 0.000587741 11 1 0.000022145 0.000008544 0.000079536 12 1 0.000098512 -0.000003020 -0.000030514 13 1 0.000219860 0.000004877 0.000137782 14 1 0.000220205 -0.000004875 0.000138008 15 6 -0.002272291 0.000001070 -0.001461279 16 1 -0.000225727 0.000001459 -0.000154803 17 6 -0.002272421 -0.000001127 -0.001461444 18 1 -0.000225720 -0.000001448 -0.000154813 19 8 -0.002038433 0.000013137 -0.001062494 20 8 -0.002039283 -0.000013550 -0.001063416 21 6 -0.000445004 -0.000000372 0.000246839 22 1 -0.000039800 -0.000000139 0.000182015 23 1 0.000113465 0.000000077 -0.000049194 ------------------------------------------------------------------- Cartesian Forces: Max 0.002272421 RMS 0.000783150 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000103 at pt 45 Maximum DWI gradient std dev = 0.004067667 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 6.44556 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701334 0.730079 1.469276 2 6 0 1.372534 1.420811 0.535302 3 6 0 1.373823 -1.420962 0.533605 4 6 0 0.702021 -0.731954 1.468420 5 1 0 0.114977 1.225078 2.240235 6 1 0 0.116166 -1.228402 2.238829 7 6 0 2.210854 0.772582 -0.526794 8 1 0 1.885528 1.141755 -1.520734 9 1 0 3.255594 1.133044 -0.407441 10 6 0 2.211415 -0.770706 -0.527827 11 1 0 1.886085 -1.138793 -1.522170 12 1 0 3.256448 -1.130564 -0.409240 13 1 0 1.356486 -2.508983 0.500449 14 1 0 1.354158 2.508853 0.503404 15 6 0 -0.934948 -0.672164 -1.256823 16 1 0 -0.436836 -1.449671 -1.791811 17 6 0 -0.935299 0.673241 -1.256163 18 1 0 -0.437605 1.451531 -1.790398 19 8 0 -1.819713 -1.167238 -0.285484 20 8 0 -1.820315 1.166900 -0.284328 21 6 0 -2.415352 -0.000639 0.354687 22 1 0 -3.491292 -0.000810 0.138432 23 1 0 -2.127050 -0.001092 1.413529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341614 0.000000 3 C 2.440225 2.841774 0.000000 4 C 1.462033 2.440224 1.341614 0.000000 5 H 1.087757 2.127571 3.390988 2.184100 0.000000 6 H 2.184097 3.390987 2.127573 1.087758 2.453480 7 C 2.502949 1.500343 2.576180 2.919090 3.500558 8 H 3.242214 2.137362 3.324105 3.721091 4.157725 9 H 3.195105 2.125439 3.309015 3.676657 4.108787 10 C 2.919096 2.576182 1.500344 2.502953 4.005043 11 H 3.720896 3.323928 2.137346 3.242091 4.783346 12 H 3.676877 3.309200 2.125457 3.195246 4.736835 13 H 3.443744 3.929981 1.088664 2.126764 4.302488 14 H 2.126764 1.088664 3.929980 3.443743 2.490026 15 C 3.474956 3.593985 3.016083 3.179653 4.114764 16 H 4.084291 4.114479 2.947350 3.527211 4.869925 17 C 3.179593 3.015675 3.594579 3.475448 3.692208 18 H 3.527485 2.947275 4.115031 4.084881 4.074633 19 O 3.610356 4.190719 3.306652 3.102385 3.980635 20 O 3.102363 3.306138 4.191486 3.611087 3.181534 21 C 3.389689 4.049842 4.050576 3.390168 3.385298 22 H 4.459087 5.082845 5.083536 4.459520 4.350351 23 H 2.921896 3.878167 3.878969 2.922467 2.685819 6 7 8 9 10 6 H 0.000000 7 C 4.005037 0.000000 8 H 4.783576 1.109073 0.000000 9 H 4.736579 1.111603 1.765384 0.000000 10 C 3.500562 1.543288 2.179353 2.174642 0.000000 11 H 4.157615 2.179358 2.280549 2.877399 1.109075 12 H 4.108919 2.174638 2.877200 2.263609 1.111600 13 H 2.490029 3.543140 4.206300 4.206571 2.193139 14 H 4.302487 2.193143 2.499689 2.517528 3.543139 15 C 3.692401 3.537839 3.363783 4.641215 3.231214 16 H 4.074412 3.680888 3.490322 4.713909 3.011957 17 C 4.115433 3.231118 2.871684 4.300620 3.537975 18 H 4.870665 3.011977 2.359158 3.956479 3.680997 19 O 3.181748 4.479575 4.537190 5.573590 4.057827 20 O 3.981677 4.057659 3.906738 5.077515 4.479783 21 C 3.386144 4.772490 4.829061 5.833156 4.772714 22 H 4.351138 5.792679 5.741819 6.863241 5.792885 23 H 2.686899 4.814648 5.100665 5.794399 4.814919 11 12 13 14 15 11 H 0.000000 12 H 1.765384 0.000000 13 H 2.499777 2.517425 0.000000 14 H 4.206093 4.206778 5.017837 0.000000 15 C 2.871651 4.300736 3.422365 4.296193 0.000000 16 H 2.359091 3.956473 3.097193 4.913815 1.067167 17 C 3.363693 4.641308 4.297035 3.421572 1.345405 18 H 3.490167 4.713899 4.914511 3.096752 2.245470 19 O 3.906807 5.077802 3.536412 4.920309 1.404068 20 O 4.537165 5.573820 4.921387 3.535341 2.260924 21 C 4.829114 5.833492 4.532085 4.530880 2.288996 22 H 5.741846 6.863548 5.470187 5.469003 2.988704 23 H 5.100779 5.794847 4.388423 4.387136 3.000371 16 17 18 19 20 16 H 0.000000 17 C 2.245471 0.000000 18 H 2.901203 1.067166 0.000000 19 O 2.064252 2.260921 3.321587 0.000000 20 O 3.321590 1.404070 2.064255 2.334137 0.000000 21 C 3.259090 2.288997 3.259090 1.457928 1.457929 22 H 3.892909 2.988702 3.892902 2.081931 2.081931 23 H 3.902488 3.000375 3.902498 2.083506 2.083510 21 22 23 21 C 0.000000 22 H 1.097458 0.000000 23 H 1.097391 1.867359 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7980631 0.9150611 0.8690110 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5437513444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000409 0.000000 0.000263 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527664902233E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.58D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.12D-08 Max=7.39D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.57D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001167253 0.000001889 0.000571026 2 6 0.001622131 0.000012649 0.000923218 3 6 0.001620183 -0.000012363 0.000921914 4 6 0.001166263 -0.000001498 0.000570440 5 1 0.000098688 -0.000000867 0.000048948 6 1 0.000098549 0.000000908 0.000048863 7 6 0.001112367 0.000001694 0.000540744 8 1 0.000031727 -0.000006596 0.000068916 9 1 0.000091151 0.000002487 -0.000016418 10 6 0.001111239 -0.000001594 0.000540102 11 1 0.000031594 0.000006644 0.000068867 12 1 0.000090995 -0.000002532 -0.000016497 13 1 0.000183374 0.000003577 0.000112318 14 1 0.000183674 -0.000003575 0.000112513 15 6 -0.002036460 0.000000884 -0.001286420 16 1 -0.000202287 0.000001477 -0.000136427 17 6 -0.002036576 -0.000000962 -0.001286563 18 1 -0.000202286 -0.000001471 -0.000136440 19 8 -0.001886564 0.000013467 -0.000978565 20 8 -0.001887214 -0.000013844 -0.000979271 21 6 -0.000424552 -0.000000324 0.000197671 22 1 -0.000032562 -0.000000119 0.000162852 23 1 0.000099311 0.000000068 -0.000051791 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036576 RMS 0.000707681 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000093 at pt 45 Maximum DWI gradient std dev = 0.004356953 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 6.70341 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.709247 0.730079 1.473183 2 6 0 1.383090 1.420864 0.541252 3 6 0 1.384366 -1.421013 0.539547 4 6 0 0.709928 -0.731951 1.472323 5 1 0 0.123048 1.225013 2.244306 6 1 0 0.124226 -1.228334 2.242894 7 6 0 2.218255 0.772567 -0.523178 8 1 0 1.888242 1.141372 -1.515801 9 1 0 3.263301 1.133348 -0.408302 10 6 0 2.218808 -0.770691 -0.524215 11 1 0 1.888788 -1.138405 -1.517242 12 1 0 3.264144 -1.130872 -0.410108 13 1 0 1.370399 -2.509165 0.508843 14 1 0 1.368093 2.509038 0.511813 15 6 0 -0.948345 -0.672159 -1.265273 16 1 0 -0.452479 -1.449600 -1.802424 17 6 0 -0.948696 0.673236 -1.264613 18 1 0 -0.453249 1.451461 -1.801012 19 8 0 -1.829131 -1.167232 -0.290403 20 8 0 -1.829736 1.166892 -0.289250 21 6 0 -2.418242 -0.000642 0.355895 22 1 0 -3.496293 -0.000820 0.150750 23 1 0 -2.118845 -0.001088 1.411744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341546 0.000000 3 C 2.440217 2.841879 0.000000 4 C 1.462031 2.440217 1.341546 0.000000 5 H 1.087759 2.127547 3.390956 2.184055 0.000000 6 H 2.184052 3.390955 2.127549 1.087759 2.453347 7 C 2.502872 1.500267 2.576150 2.919016 3.500510 8 H 3.239324 2.136530 3.323276 3.718420 4.154673 9 H 3.197782 2.125915 3.309619 3.679105 4.111681 10 C 2.919021 2.576152 1.500267 2.502875 4.004966 11 H 3.718224 3.323099 2.136514 3.239200 4.780463 12 H 3.679323 3.309804 2.125933 3.197922 4.739471 13 H 3.443803 3.930184 1.088675 2.126736 4.302535 14 H 2.126737 1.088675 3.930183 3.443803 2.490059 15 C 3.494713 3.616610 3.042975 3.201230 4.130894 16 H 4.102464 4.135420 2.976515 3.548264 4.884753 17 C 3.201177 3.042585 3.617188 3.495197 3.710203 18 H 3.548541 2.976453 4.135958 4.103047 4.092431 19 O 3.626760 4.208118 3.328631 3.121457 3.994820 20 O 3.121444 3.328136 4.208873 3.627484 3.199321 21 C 3.400510 4.062654 4.063374 3.400981 3.395067 22 H 4.468736 5.097259 5.097935 4.469161 4.357209 23 H 2.921727 3.878564 3.879356 2.922292 2.687484 6 7 8 9 10 6 H 0.000000 7 C 4.004961 0.000000 8 H 4.780695 1.109155 0.000000 9 H 4.739217 1.111523 1.765618 0.000000 10 C 3.500514 1.543258 2.179106 2.174803 0.000000 11 H 4.154562 2.179111 2.279777 2.877481 1.109158 12 H 4.111812 2.174798 2.877283 2.264221 1.111520 13 H 2.490062 3.543119 4.206396 4.206203 2.193012 14 H 4.302534 2.193015 2.500457 2.516138 3.543119 15 C 3.710387 3.558833 3.376075 4.661783 3.254187 16 H 4.092205 3.702339 3.503464 4.735211 3.038176 17 C 4.131553 3.254101 2.886254 4.322719 3.558960 18 H 4.885483 3.038204 2.379092 3.981655 3.702439 19 O 3.199520 4.494256 4.544239 5.589225 4.074030 20 O 3.995852 4.073874 3.915155 5.094539 4.494457 21 C 3.395900 4.782020 4.832519 5.843788 4.782238 22 H 4.357983 5.805890 5.751104 6.876844 5.806088 23 H 2.688552 4.811747 5.092395 5.793705 4.812012 11 12 13 14 15 11 H 0.000000 12 H 1.765618 0.000000 13 H 2.500546 2.516035 0.000000 14 H 4.206189 4.206411 5.018205 0.000000 15 C 2.886208 4.322821 3.449442 4.317862 0.000000 16 H 2.379013 3.981635 3.128501 4.933659 1.067160 17 C 3.375971 4.661867 4.318683 3.448677 1.345395 18 H 3.503294 4.735194 4.934337 3.128084 2.245418 19 O 3.915212 5.094811 3.560417 4.937687 1.404013 20 O 4.544203 5.589449 4.938747 3.559378 2.260881 21 C 4.832561 5.844115 4.546414 4.545232 2.289043 22 H 5.751120 6.877142 5.486776 5.485618 2.991296 23 H 5.092502 5.794146 4.390957 4.389687 2.997804 16 17 18 19 20 16 H 0.000000 17 C 2.245419 0.000000 18 H 2.901062 1.067159 0.000000 19 O 2.064246 2.260879 3.321528 0.000000 20 O 3.321531 1.404016 2.064248 2.334125 0.000000 21 C 3.259148 2.289043 3.259148 1.457973 1.457973 22 H 3.895979 2.991295 3.895973 2.081961 2.081961 23 H 3.899467 2.997807 3.899476 2.083538 2.083542 21 22 23 21 C 0.000000 22 H 1.097396 0.000000 23 H 1.097477 1.867476 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7941524 0.9070039 0.8626332 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.0118795039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000419 0.000000 0.000267 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.531879984450E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.54D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.61D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.94D-08 Max=7.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.55D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.71D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001106956 0.000000513 0.000549548 2 6 0.001419779 0.000008454 0.000791217 3 6 0.001418072 -0.000008198 0.000790092 4 6 0.001106114 -0.000000145 0.000549054 5 1 0.000095515 -0.000000810 0.000048456 6 1 0.000095401 0.000000847 0.000048387 7 6 0.001019762 0.000001112 0.000493428 8 1 0.000037469 -0.000005089 0.000059700 9 1 0.000083786 0.000002053 -0.000006509 10 6 0.001018730 -0.000001021 0.000492825 11 1 0.000037338 0.000005145 0.000059654 12 1 0.000083644 -0.000002105 -0.000006592 13 1 0.000153726 0.000002478 0.000091923 14 1 0.000153988 -0.000002474 0.000092090 15 6 -0.001825313 0.000000744 -0.001134288 16 1 -0.000181166 0.000001462 -0.000120233 17 6 -0.001825413 -0.000000837 -0.001134410 18 1 -0.000181167 -0.000001459 -0.000120246 19 8 -0.001733558 0.000013691 -0.000892539 20 8 -0.001734040 -0.000014039 -0.000893071 21 6 -0.000407671 -0.000000281 0.000150991 22 1 -0.000026775 -0.000000102 0.000143466 23 1 0.000084822 0.000000061 -0.000052944 ------------------------------------------------------------------- Cartesian Forces: Max 0.001825413 RMS 0.000638882 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.004679024 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 6.96126 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717552 0.730077 1.477326 2 6 0 1.393375 1.420899 0.546939 3 6 0 1.394639 -1.421046 0.545227 4 6 0 0.718227 -0.731947 1.476462 5 1 0 0.131671 1.224944 2.248733 6 1 0 0.132839 -1.228262 2.247315 7 6 0 2.225779 0.772554 -0.519525 8 1 0 1.891674 1.141034 -1.510981 9 1 0 3.271075 1.133616 -0.408522 10 6 0 2.226325 -0.770677 -0.520566 11 1 0 1.892209 -1.138061 -1.512427 12 1 0 3.271905 -1.131145 -0.410335 13 1 0 1.383410 -2.509295 0.516513 14 1 0 1.381126 2.509171 0.519498 15 6 0 -0.961690 -0.672156 -1.273560 16 1 0 -0.468047 -1.449529 -1.812845 17 6 0 -0.962042 0.673232 -1.272902 18 1 0 -0.468817 1.451390 -1.811433 19 8 0 -1.838715 -1.167224 -0.295374 20 8 0 -1.839322 1.166883 -0.294224 21 6 0 -2.421335 -0.000644 0.356891 22 1 0 -3.501349 -0.000829 0.162704 23 1 0 -2.111033 -0.001085 1.409677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341488 0.000000 3 C 2.440202 2.841946 0.000000 4 C 1.462024 2.440201 1.341488 0.000000 5 H 1.087759 2.127534 3.390913 2.184004 0.000000 6 H 2.184002 3.390912 2.127536 1.087760 2.453207 7 C 2.502792 1.500198 2.576116 2.918938 3.500457 8 H 3.236886 2.135805 3.322543 3.716161 4.152121 9 H 3.199960 2.126310 3.310128 3.681103 4.114025 10 C 2.918943 2.576117 1.500198 2.502794 4.004884 11 H 3.715963 3.322364 2.135789 3.236761 4.778035 12 H 3.681322 3.310314 2.126328 3.200099 4.741611 13 H 3.443844 3.930325 1.088686 2.126720 4.302556 14 H 2.126721 1.088686 3.930324 3.443844 2.490107 15 C 3.514753 3.638878 3.069382 3.223092 4.147407 16 H 4.120868 4.156060 3.005147 3.569554 4.899887 17 C 3.223045 3.069009 3.639442 3.515229 3.728607 18 H 3.569832 3.005097 4.156585 4.121443 4.110574 19 O 3.643723 4.225432 3.350464 3.141150 4.009660 20 O 3.141146 3.349987 4.226175 3.644440 3.217890 21 C 3.412029 4.075404 4.076110 3.412491 3.405726 22 H 4.479015 5.111484 5.112145 4.479433 4.364959 23 H 2.922340 3.879076 3.879858 2.922899 2.690146 6 7 8 9 10 6 H 0.000000 7 C 4.004880 0.000000 8 H 4.778269 1.109229 0.000000 9 H 4.741356 1.111454 1.765847 0.000000 10 C 3.500461 1.543232 2.178888 2.174946 0.000000 11 H 4.152009 2.178893 2.279096 2.877568 1.109231 12 H 4.114155 2.174941 2.877369 2.264762 1.111452 13 H 2.490110 3.543091 4.206420 4.205921 2.192905 14 H 4.302555 2.192908 2.501060 2.515010 3.543091 15 C 3.728782 3.579904 3.389058 4.682457 3.277216 16 H 4.110344 3.723846 3.517161 4.756658 3.064386 17 C 4.148056 3.277140 2.901589 4.344926 3.580023 18 H 4.900608 3.064424 2.399690 4.006985 3.723937 19 O 3.218077 4.509223 4.552094 5.605053 4.090538 20 O 4.010681 4.090391 3.924475 5.111783 4.509418 21 C 3.406546 4.791827 4.836779 5.854565 4.792038 22 H 4.365721 5.819239 5.761056 6.890499 5.819430 23 H 2.691202 4.809187 5.084914 5.793141 4.809448 11 12 13 14 15 11 H 0.000000 12 H 1.765847 0.000000 13 H 2.501151 2.514908 0.000000 14 H 4.206213 4.206130 5.018468 0.000000 15 C 2.901527 4.345015 3.475477 4.338742 0.000000 16 H 2.399598 4.006949 3.158624 4.952835 1.067155 17 C 3.388938 4.682532 4.339543 3.474738 1.345388 18 H 3.516974 4.756633 4.953495 3.158232 2.245369 19 O 3.924520 5.112040 3.583630 4.954520 1.403963 20 O 4.552044 5.605270 4.955561 3.582620 2.260841 21 C 4.836810 5.854883 4.560142 4.558983 2.289075 22 H 5.761061 6.890787 5.502586 5.501451 2.993894 23 H 5.085013 5.793575 4.393176 4.391922 2.995178 16 17 18 19 20 16 H 0.000000 17 C 2.245370 0.000000 18 H 2.900920 1.067154 0.000000 19 O 2.064254 2.260839 3.321475 0.000000 20 O 3.321478 1.403966 2.064256 2.334107 0.000000 21 C 3.259196 2.289076 3.259196 1.458015 1.458015 22 H 3.899031 2.993893 3.899026 2.081986 2.081986 23 H 3.896415 2.995181 3.896423 2.083564 2.083568 21 22 23 21 C 0.000000 22 H 1.097332 0.000000 23 H 1.097564 1.867597 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7903482 0.8989666 0.8562239 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4798979440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000426 0.000000 0.000267 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.535671988059E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.06D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.63D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.55D-07 Max=4.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.78D-08 Max=7.08D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.69D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001039399 -0.000000308 0.000522000 2 6 0.001247263 0.000005764 0.000681864 3 6 0.001245770 -0.000005530 0.000680899 4 6 0.001038687 0.000000648 0.000521583 5 1 0.000091083 -0.000000752 0.000046962 6 1 0.000090989 0.000000787 0.000046907 7 6 0.000929889 0.000000725 0.000447185 8 1 0.000040244 -0.000003926 0.000051831 9 1 0.000076587 0.000001680 0.000000073 10 6 0.000928937 -0.000000645 0.000446618 11 1 0.000040115 0.000003988 0.000051788 12 1 0.000076457 -0.000001735 -0.000000014 13 1 0.000129831 0.000001653 0.000075795 14 1 0.000130056 -0.000001648 0.000075938 15 6 -0.001635783 0.000000615 -0.001001377 16 1 -0.000162191 0.000001425 -0.000105983 17 6 -0.001635856 -0.000000720 -0.001001470 18 1 -0.000162191 -0.000001426 -0.000105994 19 8 -0.001582075 0.000013667 -0.000806955 20 8 -0.001582422 -0.000013987 -0.000807354 21 6 -0.000393017 -0.000000244 0.000107978 22 1 -0.000022359 -0.000000085 0.000124449 23 1 0.000070585 0.000000052 -0.000052724 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635856 RMS 0.000575924 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 45 Maximum DWI gradient std dev = 0.004983981 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 7.21912 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726194 0.730074 1.481671 2 6 0 1.403444 1.420921 0.552412 3 6 0 1.404696 -1.421066 0.550692 4 6 0 0.726864 -0.731941 1.480804 5 1 0 0.140761 1.224873 2.253464 6 1 0 0.141922 -1.228186 2.252040 7 6 0 2.233396 0.772542 -0.515854 8 1 0 1.895680 1.140735 -1.506267 9 1 0 3.278899 1.133853 -0.408241 10 6 0 2.233934 -0.770665 -0.516899 11 1 0 1.896201 -1.137757 -1.507718 12 1 0 3.279717 -1.131387 -0.410064 13 1 0 1.395690 -2.509388 0.523592 14 1 0 1.393427 2.509266 0.526589 15 6 0 -0.974992 -0.672155 -1.281706 16 1 0 -0.483547 -1.449458 -1.823092 17 6 0 -0.975344 0.673229 -1.281048 18 1 0 -0.484317 1.451319 -1.821681 19 8 0 -1.848412 -1.167213 -0.300360 20 8 0 -1.849021 1.166870 -0.299213 21 6 0 -2.424659 -0.000646 0.357650 22 1 0 -3.506474 -0.000838 0.174145 23 1 0 -2.103762 -0.001081 1.407344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341439 0.000000 3 C 2.440182 2.841988 0.000000 4 C 1.462015 2.440182 1.341439 0.000000 5 H 1.087760 2.127529 3.390863 2.183950 0.000000 6 H 2.183947 3.390862 2.127531 1.087760 2.453060 7 C 2.502712 1.500136 2.576079 2.918861 3.500406 8 H 3.234828 2.135172 3.321893 3.714248 4.149987 9 H 3.201735 2.126639 3.310559 3.682738 4.115928 10 C 2.918866 2.576080 1.500136 2.502714 4.004803 11 H 3.714048 3.321713 2.135156 3.234702 4.775989 12 H 3.682957 3.310746 2.126657 3.201874 4.743351 13 H 3.443872 3.930423 1.088697 2.126712 4.302558 14 H 2.126712 1.088697 3.930422 3.443872 2.490167 15 C 3.535043 3.660862 3.095394 3.245204 4.164258 16 H 4.139480 4.176462 3.033334 3.591052 4.915294 17 C 3.245163 3.095037 3.661412 3.535512 3.747369 18 H 3.591332 3.033296 4.176975 4.140047 4.129019 19 O 3.661138 4.242668 3.372156 3.161337 4.025034 20 O 3.161340 3.371697 4.243398 3.661847 3.237091 21 C 3.424216 4.088173 4.088865 3.424670 3.417219 22 H 4.489914 5.125600 5.126248 4.490325 4.373586 23 H 2.923827 3.879883 3.880655 2.924379 2.693838 6 7 8 9 10 6 H 0.000000 7 C 4.004799 0.000000 8 H 4.776226 1.109295 0.000000 9 H 4.743095 1.111396 1.766069 0.000000 10 C 3.500409 1.543208 2.178696 2.175074 0.000000 11 H 4.149874 2.178701 2.278493 2.877657 1.109297 12 H 4.116057 2.175070 2.877457 2.265241 1.111394 13 H 2.490170 3.543059 4.206390 4.205710 2.192814 14 H 4.302557 2.192816 2.501527 2.514095 3.543059 15 C 3.747537 3.601032 3.402610 4.703210 3.300278 16 H 4.128786 3.745389 3.531318 4.778211 3.090567 17 C 4.164899 3.300212 2.917544 4.367213 3.601141 18 H 4.916007 3.090612 2.420813 4.032417 3.745471 19 O 3.237266 4.524405 4.560599 5.621019 4.107272 20 O 4.026045 4.107135 3.934520 5.129185 4.524594 21 C 3.418027 4.801907 4.841722 5.865514 4.802109 22 H 4.374337 5.832694 5.771502 6.904199 5.832877 23 H 2.694883 4.807090 5.078228 5.792880 4.807346 11 12 13 14 15 11 H 0.000000 12 H 1.766069 0.000000 13 H 2.501620 2.513992 0.000000 14 H 4.206181 4.205920 5.018656 0.000000 15 C 2.917467 4.367287 3.500665 4.358988 0.000000 16 H 2.420706 4.032366 3.187775 4.971472 1.067154 17 C 3.402473 4.703275 4.359769 3.499952 1.345384 18 H 3.531112 4.778178 4.972116 3.187405 2.245323 19 O 3.934552 5.129427 3.606179 4.970902 1.403918 20 O 4.560534 5.621230 4.971924 3.605197 2.260804 21 C 4.841740 5.865822 4.573445 4.572306 2.289094 22 H 5.771493 6.904478 5.517803 5.516690 2.996426 23 H 5.078318 5.793307 4.395314 4.394076 2.992566 16 17 18 19 20 16 H 0.000000 17 C 2.245324 0.000000 18 H 2.900778 1.067153 0.000000 19 O 2.064274 2.260802 3.321428 0.000000 20 O 3.321430 1.403921 2.064277 2.334084 0.000000 21 C 3.259235 2.289095 3.259235 1.458053 1.458054 22 H 3.901992 2.996426 3.901988 2.082008 2.082008 23 H 3.893405 2.992569 3.893413 2.083584 2.083587 21 22 23 21 C 0.000000 22 H 1.097267 0.000000 23 H 1.097648 1.867720 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7866458 0.8909609 0.8497940 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9483309676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000429 0.000000 0.000264 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539080058925E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.47D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.61D-06 Max=1.84D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.50D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.63D-08 Max=7.00D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.50D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000967106 -0.000000729 0.000489910 2 6 0.001099707 0.000004030 0.000591136 3 6 0.001098415 -0.000003816 0.000590311 4 6 0.000966508 0.000001043 0.000489562 5 1 0.000085740 -0.000000694 0.000044705 6 1 0.000085664 0.000000726 0.000044662 7 6 0.000843542 0.000000502 0.000402680 8 1 0.000040769 -0.000003046 0.000045141 9 1 0.000069598 0.000001363 0.000004091 10 6 0.000842654 -0.000000426 0.000402143 11 1 0.000040641 0.000003111 0.000045104 12 1 0.000069477 -0.000001421 0.000004001 13 1 0.000110620 0.000001086 0.000063132 14 1 0.000110814 -0.000001079 0.000063253 15 6 -0.001465146 0.000000493 -0.000884716 16 1 -0.000145159 0.000001376 -0.000093434 17 6 -0.001465194 -0.000000608 -0.000884785 18 1 -0.000145157 -0.000001379 -0.000093442 19 8 -0.001434495 0.000013326 -0.000723876 20 8 -0.001434727 -0.000013622 -0.000724165 21 6 -0.000379332 -0.000000210 0.000069558 22 1 -0.000019144 -0.000000071 0.000106328 23 1 0.000057098 0.000000045 -0.000051296 ------------------------------------------------------------------- Cartesian Forces: Max 0.001465194 RMS 0.000518172 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000071 at pt 45 Maximum DWI gradient std dev = 0.005237532 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.47699 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735119 0.730070 1.486186 2 6 0 1.413351 1.420934 0.557717 3 6 0 1.414591 -1.421077 0.555989 4 6 0 0.735784 -0.731934 1.485316 5 1 0 0.150244 1.224798 2.258445 6 1 0 0.151396 -1.228109 2.257017 7 6 0 2.241078 0.772532 -0.512182 8 1 0 1.900123 1.140471 -1.501646 9 1 0 3.286758 1.134063 -0.407592 10 6 0 2.241608 -0.770654 -0.513232 11 1 0 1.900629 -1.137485 -1.503102 12 1 0 3.287564 -1.131605 -0.409425 13 1 0 1.407402 -2.509456 0.530203 14 1 0 1.405159 2.509336 0.533214 15 6 0 -0.988260 -0.672154 -1.289729 16 1 0 -0.498994 -1.449388 -1.833186 17 6 0 -0.988613 0.673228 -1.289072 18 1 0 -0.499764 1.451249 -1.831775 19 8 0 -1.858179 -1.167200 -0.305330 20 8 0 -1.858790 1.166855 -0.304184 21 6 0 -2.428237 -0.000648 0.358155 22 1 0 -3.511684 -0.000846 0.184953 23 1 0 -2.097151 -0.001078 1.404765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341397 0.000000 3 C 2.440160 2.842012 0.000000 4 C 1.462004 2.440160 1.341397 0.000000 5 H 1.087759 2.127530 3.390809 2.183893 0.000000 6 H 2.183890 3.390808 2.127533 1.087760 2.452908 7 C 2.502636 1.500080 2.576042 2.918788 3.500358 8 H 3.233079 2.134615 3.321315 3.712617 4.148189 9 H 3.203196 2.126916 3.310928 3.684089 4.117488 10 C 2.918793 2.576044 1.500080 2.502638 4.004726 11 H 3.712414 3.321133 2.134599 3.232952 4.774250 12 H 3.684311 3.311116 2.126934 3.203336 4.744781 13 H 3.443892 3.930491 1.088707 2.126710 4.302548 14 H 2.126710 1.088708 3.930490 3.443892 2.490235 15 C 3.555555 3.682636 3.121098 3.267533 4.181406 16 H 4.158281 4.196693 3.061171 3.612737 4.930946 17 C 3.267497 3.120757 3.683172 3.556016 3.766444 18 H 3.613018 3.061143 4.197193 4.158841 4.147733 19 O 3.678907 4.259836 3.393722 3.181904 4.040837 20 O 3.181913 3.393278 4.260553 3.679609 3.256784 21 C 3.437037 4.101039 4.101717 3.437484 3.429487 22 H 4.501420 5.139687 5.140322 4.501824 4.383068 23 H 2.926253 3.881138 3.881900 2.926800 2.698578 6 7 8 9 10 6 H 0.000000 7 C 4.004722 0.000000 8 H 4.774491 1.109356 0.000000 9 H 4.744522 1.111346 1.766283 0.000000 10 C 3.500361 1.543187 2.178526 2.175190 0.000000 11 H 4.148075 2.178531 2.277956 2.877748 1.109358 12 H 4.117618 2.175185 2.877545 2.265669 1.111344 13 H 2.490238 3.543025 4.206323 4.205552 2.192735 14 H 4.302547 2.192737 2.501886 2.513345 3.543025 15 C 3.766605 3.622199 3.416617 4.724020 3.323356 16 H 4.147498 3.766959 3.545850 4.799840 3.116706 17 C 4.182039 3.323300 2.933990 4.389553 3.622299 18 H 4.931652 3.116761 2.442340 4.057913 3.767032 19 O 3.256951 4.539742 4.569612 5.637078 4.124163 20 O 4.041837 4.124036 3.945128 5.146691 4.539923 21 C 3.430284 4.812255 4.847237 5.876658 4.812450 22 H 4.383809 5.846228 5.782290 6.917944 5.846404 23 H 2.699611 4.805558 5.072332 5.793070 4.805807 11 12 13 14 15 11 H 0.000000 12 H 1.766282 0.000000 13 H 2.501981 2.513242 0.000000 14 H 4.206111 4.205765 5.018793 0.000000 15 C 2.933894 4.389612 3.525198 4.378750 0.000000 16 H 2.442218 4.057845 3.216162 4.989704 1.067155 17 C 3.416461 4.724075 4.379512 3.524509 1.345382 18 H 3.545624 4.799798 4.990331 3.215813 2.245280 19 O 3.945146 5.146919 3.628193 4.986928 1.403877 20 O 4.569531 5.637282 4.987932 3.627238 2.260769 21 C 4.847242 5.876957 4.586485 4.585367 2.289100 22 H 5.782267 6.918213 5.532606 5.531514 2.998836 23 H 5.072411 5.793490 4.397580 4.396357 2.990031 16 17 18 19 20 16 H 0.000000 17 C 2.245281 0.000000 18 H 2.900638 1.067154 0.000000 19 O 2.064305 2.260767 3.321385 0.000000 20 O 3.321388 1.403880 2.064308 2.334055 0.000000 21 C 3.259264 2.289101 3.259265 1.458089 1.458089 22 H 3.904800 2.998836 3.904797 2.082028 2.082028 23 H 3.890506 2.990034 3.890513 2.083597 2.083600 21 22 23 21 C 0.000000 22 H 1.097204 0.000000 23 H 1.097730 1.867845 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7830408 0.8829953 0.8433519 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.4175827734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000428 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.542138455120E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.03D-04 Max=5.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.59D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.45D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.49D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000892385 -0.000000892 0.000454852 2 6 0.000972629 0.000002904 0.000515341 3 6 0.000971513 -0.000002706 0.000514639 4 6 0.000891891 0.000001178 0.000454571 5 1 0.000079804 -0.000000635 0.000041914 6 1 0.000079745 0.000000664 0.000041881 7 6 0.000761427 0.000000398 0.000360478 8 1 0.000039701 -0.000002389 0.000039454 9 1 0.000062883 0.000001095 0.000006244 10 6 0.000760594 -0.000000327 0.000359966 11 1 0.000039570 0.000002455 0.000039421 12 1 0.000062769 -0.000001153 0.000006147 13 1 0.000095107 0.000000723 0.000053184 14 1 0.000095272 -0.000000716 0.000053285 15 6 -0.001311058 0.000000377 -0.000781823 16 1 -0.000129855 0.000001324 -0.000082356 17 6 -0.001311080 -0.000000497 -0.000781866 18 1 -0.000129851 -0.000001328 -0.000082361 19 8 -0.001292817 0.000012683 -0.000644890 20 8 -0.001292952 -0.000012957 -0.000645092 21 6 -0.000365528 -0.000000182 0.000036382 22 1 -0.000016896 -0.000000058 0.000089523 23 1 0.000044750 0.000000038 -0.000048893 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311080 RMS 0.000465139 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.005423350 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.73486 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744281 0.730065 1.490839 2 6 0 1.423145 1.420941 0.562893 3 6 0 1.424373 -1.421083 0.561159 4 6 0 0.744941 -0.731927 1.489967 5 1 0 0.160048 1.224722 2.263629 6 1 0 0.161194 -1.228029 2.262198 7 6 0 2.248805 0.772524 -0.508521 8 1 0 1.904887 1.140235 -1.497107 9 1 0 3.294642 1.134252 -0.406686 10 6 0 2.249326 -0.770645 -0.509577 11 1 0 1.905375 -1.137241 -1.498568 12 1 0 3.295434 -1.131801 -0.408532 13 1 0 1.418691 -2.509505 0.536460 14 1 0 1.416468 2.509387 0.539482 15 6 0 -1.001504 -0.672155 -1.297647 16 1 0 -0.514403 -1.449320 -1.843150 17 6 0 -1.001857 0.673227 -1.296990 18 1 0 -0.515172 1.451180 -1.841739 19 8 0 -1.867980 -1.167185 -0.310261 20 8 0 -1.868591 1.166838 -0.309116 21 6 0 -2.432083 -0.000649 0.358396 22 1 0 -3.516998 -0.000853 0.195042 23 1 0 -2.091288 -0.001075 1.401967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341361 0.000000 3 C 2.440137 2.842025 0.000000 4 C 1.461992 2.440137 1.341361 0.000000 5 H 1.087758 2.127538 3.390753 2.183833 0.000000 6 H 2.183831 3.390752 2.127540 1.087759 2.452752 7 C 2.502566 1.500030 2.576007 2.918721 3.500315 8 H 3.231574 2.134121 3.320798 3.711209 4.146654 9 H 3.204420 2.127152 3.311248 3.685226 4.118792 10 C 2.918725 2.576008 1.500030 2.502568 4.004653 11 H 3.711001 3.320612 2.134105 3.231444 4.772753 12 H 3.685450 3.311439 2.127170 3.204561 4.745977 13 H 3.443906 3.930538 1.088718 2.126711 4.302528 14 H 2.126712 1.088718 3.930538 3.443906 2.490309 15 C 3.576262 3.704266 3.146575 3.290051 4.198814 16 H 4.177259 4.216816 3.088746 3.634594 4.946820 17 C 3.290019 3.146248 3.704787 3.576715 3.785787 18 H 3.634874 3.088729 4.217303 4.177811 4.166684 19 O 3.696949 4.276950 3.415176 3.202753 4.056973 20 O 3.202767 3.414747 4.277654 3.697642 3.276851 21 C 3.450458 4.114064 4.114730 3.450899 3.442469 22 H 4.513517 5.153816 5.154439 4.513914 4.393377 23 H 2.929662 3.882964 3.883717 2.930202 2.704359 6 7 8 9 10 6 H 0.000000 7 C 4.004649 0.000000 8 H 4.772999 1.109412 0.000000 9 H 4.745715 1.111302 1.766486 0.000000 10 C 3.500319 1.543169 2.178375 2.175294 0.000000 11 H 4.146538 2.178380 2.277476 2.877838 1.109414 12 H 4.118922 2.175289 2.877632 2.266054 1.111300 13 H 2.490312 3.542991 4.206231 4.205435 2.192665 14 H 4.302528 2.192668 2.502164 2.512721 3.542991 15 C 3.785943 3.643395 3.430983 4.744869 3.346438 16 H 4.166448 3.788554 3.560689 4.821525 3.142804 17 C 4.199439 3.346393 2.950814 4.411926 3.643484 18 H 4.947518 3.142867 2.464172 4.083443 3.788616 19 O 3.277010 4.555183 4.579008 5.653191 4.141156 20 O 4.057964 4.141038 3.956155 5.164258 4.555355 21 C 3.443256 4.822868 4.853227 5.888016 4.823055 22 H 4.394109 5.859829 5.793297 6.931737 5.859996 23 H 2.705382 4.804667 5.067211 5.793827 4.804911 11 12 13 14 15 11 H 0.000000 12 H 1.766486 0.000000 13 H 2.502261 2.512616 0.000000 14 H 4.206017 4.205651 5.018894 0.000000 15 C 2.950698 4.411970 3.549246 4.398164 0.000000 16 H 2.464033 4.083358 3.243978 5.007651 1.067158 17 C 3.430806 4.744913 4.398907 3.548579 1.345383 18 H 3.560441 4.821472 5.008262 3.243648 2.245240 19 O 3.956157 5.164470 3.649790 5.002684 1.403840 20 O 4.578908 5.653387 5.003671 3.648859 2.260736 21 C 4.853216 5.888305 4.599405 4.598307 2.289095 22 H 5.793257 6.931997 5.547155 5.546083 3.001080 23 H 5.067277 5.794241 4.400146 4.398938 2.987623 16 17 18 19 20 16 H 0.000000 17 C 2.245241 0.000000 18 H 2.900500 1.067157 0.000000 19 O 2.064344 2.260735 3.321347 0.000000 20 O 3.321350 1.403842 2.064346 2.334023 0.000000 21 C 3.259286 2.289096 3.259287 1.458122 1.458123 22 H 3.907411 3.001080 3.907408 2.082048 2.082048 23 H 3.887771 2.987626 3.887777 2.083604 2.083607 21 22 23 21 C 0.000000 22 H 1.097144 0.000000 23 H 1.097807 1.867971 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7795295 0.8750768 0.8369050 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8879781703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000425 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.544877683250E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.58D-06 Max=1.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.40D-07 Max=4.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.35D-08 Max=6.83D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000817232 -0.000000896 0.000418272 2 6 0.000862095 0.000002157 0.000451287 3 6 0.000861140 -0.000001977 0.000450696 4 6 0.000816834 0.000001158 0.000418049 5 1 0.000073551 -0.000000575 0.000038795 6 1 0.000073509 0.000000601 0.000038774 7 6 0.000684122 0.000000370 0.000321018 8 1 0.000037596 -0.000001900 0.000034593 9 1 0.000056503 0.000000871 0.000007126 10 6 0.000683326 -0.000000302 0.000320518 11 1 0.000037463 0.000001969 0.000034564 12 1 0.000056394 -0.000000930 0.000007024 13 1 0.000082435 0.000000504 0.000045297 14 1 0.000082574 -0.000000496 0.000045380 15 6 -0.001171526 0.000000266 -0.000690629 16 1 -0.000116074 0.000001273 -0.000072540 17 6 -0.001171527 -0.000000389 -0.000690655 18 1 -0.000116066 -0.000001278 -0.000072542 19 8 -0.001158608 0.000011803 -0.000571120 20 8 -0.001158666 -0.000012057 -0.000571251 21 6 -0.000350760 -0.000000157 0.000008780 22 1 -0.000015356 -0.000000047 0.000074340 23 1 0.000033809 0.000000031 -0.000045777 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171527 RMS 0.000416447 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 45 Maximum DWI gradient std dev = 0.005539133 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.99273 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753640 0.730061 1.495606 2 6 0 1.432864 1.420944 0.567975 3 6 0 1.434082 -1.421084 0.566235 4 6 0 0.754295 -0.731919 1.494731 5 1 0 0.170116 1.224644 2.268976 6 1 0 0.171256 -1.227948 2.267543 7 6 0 2.256559 0.772516 -0.504881 8 1 0 1.909878 1.140023 -1.492637 9 1 0 3.302539 1.134423 -0.405613 10 6 0 2.257071 -0.770636 -0.505943 11 1 0 1.910347 -1.137019 -1.494103 12 1 0 3.303318 -1.131981 -0.407475 13 1 0 1.429679 -2.509542 0.542454 14 1 0 1.427474 2.509427 0.545488 15 6 0 -1.014733 -0.672156 -1.305475 16 1 0 -0.529790 -1.449253 -1.853003 17 6 0 -1.015087 0.673228 -1.304818 18 1 0 -0.530558 1.451112 -1.851592 19 8 0 -1.877786 -1.167169 -0.315136 20 8 0 -1.878398 1.166820 -0.313992 21 6 0 -2.436207 -0.000651 0.358373 22 1 0 -3.522430 -0.000860 0.204360 23 1 0 -2.086229 -0.001072 1.398976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341330 0.000000 3 C 2.440114 2.842029 0.000000 4 C 1.461980 2.440113 1.341329 0.000000 5 H 1.087757 2.127551 3.390696 2.183772 0.000000 6 H 2.183770 3.390695 2.127553 1.087757 2.452593 7 C 2.502503 1.499985 2.575973 2.918659 3.500279 8 H 3.230256 2.133678 3.320331 3.709974 4.145319 9 H 3.205469 2.127359 3.311530 3.686203 4.119909 10 C 2.918663 2.575974 1.499985 2.502505 4.004585 11 H 3.709760 3.320141 2.133662 3.230123 4.771439 12 H 3.686431 3.311726 2.127377 3.205613 4.747002 13 H 3.443916 3.930571 1.088727 2.126716 4.302503 14 H 2.126716 1.088728 3.930571 3.443916 2.490387 15 C 3.597140 3.725805 3.171890 3.312731 4.216447 16 H 4.196402 4.236884 3.116136 3.656606 4.962894 17 C 3.312703 3.171577 3.726313 3.597586 3.805361 18 H 3.656886 3.116126 4.237359 4.196946 4.185847 19 O 3.715194 4.294022 3.436533 3.223804 4.073366 20 O 3.223821 3.436117 4.294714 3.715879 3.297192 21 C 3.464442 4.127296 4.127950 3.464876 3.456106 22 H 4.526183 5.168045 5.168656 4.526575 4.404474 23 H 2.934066 3.885448 3.886191 2.934601 2.711157 6 7 8 9 10 6 H 0.000000 7 C 4.004582 0.000000 8 H 4.771692 1.109464 0.000000 9 H 4.746735 1.111263 1.766680 0.000000 10 C 3.500283 1.543152 2.178239 2.175390 0.000000 11 H 4.145200 2.178244 2.277043 2.877926 1.109466 12 H 4.120041 2.175385 2.877717 2.266404 1.111260 13 H 2.490390 3.542958 4.206128 4.205344 2.192603 14 H 4.302502 2.192605 2.502385 2.512190 3.542958 15 C 3.805514 3.664612 3.445631 4.765745 3.369518 16 H 4.185611 3.810175 3.575779 4.843250 3.168862 17 C 4.217066 3.369484 2.967927 4.434317 3.664691 18 H 4.963585 3.168935 2.486233 4.108988 3.810225 19 O 3.297347 4.570688 4.588687 5.669328 4.158207 20 O 4.074348 4.158098 3.967487 5.181848 4.570851 21 C 3.456885 4.833740 4.859611 5.899599 4.833919 22 H 4.405200 5.873487 5.804428 6.945584 5.873646 23 H 2.712171 4.804469 5.062844 5.795232 4.804705 11 12 13 14 15 11 H 0.000000 12 H 1.766679 0.000000 13 H 2.502484 2.512084 0.000000 14 H 4.205908 4.205565 5.018970 0.000000 15 C 2.967789 4.434344 3.572951 4.417342 0.000000 16 H 2.486075 4.108885 3.271383 5.025414 1.067163 17 C 3.445429 4.765776 4.418067 3.572304 1.345384 18 H 3.575506 4.843186 5.026010 3.271071 2.245204 19 O 3.967471 5.182046 3.671069 5.018244 1.403806 20 O 4.588564 5.669515 5.019214 3.670161 2.260705 21 C 4.859581 5.899879 4.612319 4.611239 2.289082 22 H 5.804369 6.945834 5.561580 5.560526 3.003129 23 H 5.062894 5.795639 4.403142 4.401948 2.985383 16 17 18 19 20 16 H 0.000000 17 C 2.245205 0.000000 18 H 2.900366 1.067162 0.000000 19 O 2.064389 2.260704 3.321313 0.000000 20 O 3.321316 1.403808 2.064391 2.333990 0.000000 21 C 3.259303 2.289082 3.259303 1.458154 1.458154 22 H 3.909793 3.003129 3.909791 2.082068 2.082068 23 H 3.885241 2.985386 3.885247 2.083605 2.083608 21 22 23 21 C 0.000000 22 H 1.097088 0.000000 23 H 1.097880 1.868096 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7761083 0.8672109 0.8304593 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3597986924 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000419 0.000000 0.000241 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.547325312518E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.37D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.20D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.56D-06 Max=1.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.36D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 42 RMS=7.23D-08 Max=6.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.43D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000743272 -0.000000820 0.000381387 2 6 0.000764837 0.000001653 0.000396355 3 6 0.000764032 -0.000001487 0.000395864 4 6 0.000742961 0.000001058 0.000381220 5 1 0.000067209 -0.000000513 0.000035521 6 1 0.000067179 0.000000537 0.000035508 7 6 0.000612016 0.000000389 0.000284576 8 1 0.000034907 -0.000001535 0.000030406 9 1 0.000050507 0.000000683 0.000007218 10 6 0.000611249 -0.000000325 0.000284088 11 1 0.000034768 0.000001606 0.000030382 12 1 0.000050402 -0.000000742 0.000007106 13 1 0.000071900 0.000000377 0.000038933 14 1 0.000072014 -0.000000369 0.000039000 15 6 -0.001044874 0.000000163 -0.000609456 16 1 -0.000103626 0.000001228 -0.000063804 17 6 -0.001044857 -0.000000288 -0.000609466 18 1 -0.000103616 -0.000001234 -0.000063805 19 8 -0.001032995 0.000010772 -0.000503245 20 8 -0.001032988 -0.000011006 -0.000503320 21 6 -0.000334451 -0.000000135 -0.000013210 22 1 -0.000014269 -0.000000038 0.000060958 23 1 0.000024422 0.000000025 -0.000042217 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044874 RMS 0.000371783 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.005595090 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 8.25060 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763160 0.730056 1.500463 2 6 0 1.442539 1.420945 0.572989 3 6 0 1.443747 -1.421082 0.571242 4 6 0 0.763812 -0.731911 1.499587 5 1 0 0.180397 1.224566 2.274451 6 1 0 0.181534 -1.227865 2.273016 7 6 0 2.264330 0.772509 -0.501267 8 1 0 1.915029 1.139831 -1.488224 9 1 0 3.310444 1.134578 -0.404439 10 6 0 2.264831 -0.770629 -0.502335 11 1 0 1.915474 -1.136817 -1.489696 12 1 0 3.311208 -1.132147 -0.406319 13 1 0 1.440455 -2.509571 0.548258 14 1 0 1.438266 2.509457 0.551301 15 6 0 -1.027955 -0.672159 -1.313226 16 1 0 -0.545167 -1.449190 -1.862762 17 6 0 -1.028307 0.673228 -1.312569 18 1 0 -0.545933 1.451048 -1.861351 19 8 0 -1.887577 -1.167154 -0.319943 20 8 0 -1.888188 1.166802 -0.318800 21 6 0 -2.440607 -0.000653 0.358091 22 1 0 -3.527992 -0.000866 0.212889 23 1 0 -2.081992 -0.001070 1.395822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341302 0.000000 3 C 2.440091 2.842028 0.000000 4 C 1.461968 2.440091 1.341302 0.000000 5 H 1.087755 2.127567 3.390638 2.183711 0.000000 6 H 2.183709 3.390637 2.127569 1.087755 2.452432 7 C 2.502446 1.499945 2.575941 2.918604 3.500249 8 H 3.229081 2.133276 3.319907 3.708872 4.144134 9 H 3.206392 2.127543 3.311784 3.687063 4.120892 10 C 2.918608 2.575942 1.499946 2.502448 4.004524 11 H 3.708651 3.319711 2.133260 3.228945 4.770265 12 H 3.687298 3.311985 2.127562 3.206539 4.747905 13 H 3.443923 3.930594 1.088736 2.126722 4.302472 14 H 2.126722 1.088737 3.930594 3.443923 2.490468 15 C 3.618169 3.747296 3.197095 3.335553 4.234277 16 H 4.215699 4.256939 3.143397 3.678764 4.979151 17 C 3.335526 3.196794 3.747790 3.618608 3.825134 18 H 3.679042 3.143396 4.257401 4.216235 4.205200 19 O 3.733590 4.311062 3.457804 3.244995 4.089954 20 O 3.245014 3.457401 4.311741 3.734267 3.317730 21 C 3.478947 4.140766 4.141408 3.479375 3.470340 22 H 4.539392 5.182412 5.183012 4.539779 4.416318 23 H 2.939454 3.888637 3.889371 2.939983 2.718929 6 7 8 9 10 6 H 0.000000 7 C 4.004521 0.000000 8 H 4.770526 1.109514 0.000000 9 H 4.747630 1.111227 1.766862 0.000000 10 C 3.500253 1.543138 2.178117 2.175478 0.000000 11 H 4.144013 2.178122 2.276649 2.878013 1.109516 12 H 4.121027 2.175473 2.877797 2.266726 1.111224 13 H 2.490471 3.542925 4.206021 4.205272 2.192547 14 H 4.302472 2.192549 2.502566 2.511729 3.542925 15 C 3.825285 3.685849 3.460503 4.786637 3.392592 16 H 4.204966 3.831826 3.591082 4.865008 3.194886 17 C 4.234890 3.392570 2.985264 4.456715 3.685914 18 H 4.979837 3.194968 2.508468 4.134536 3.831862 19 O 3.317883 4.586229 4.598572 5.685467 4.175283 20 O 4.090928 4.175185 3.979037 5.199438 4.586381 21 C 3.471111 4.844864 4.866328 5.911412 4.845033 22 H 4.417039 5.887199 5.815621 6.959492 5.887349 23 H 2.719936 4.804986 5.059205 5.797328 4.805215 11 12 13 14 15 11 H 0.000000 12 H 1.766862 0.000000 13 H 2.502669 2.511619 0.000000 14 H 4.205795 4.205499 5.019030 0.000000 15 C 2.985100 4.456725 3.596422 4.436371 0.000000 16 H 2.508288 4.134413 3.298503 5.043074 1.067170 17 C 3.460273 4.786655 4.437080 3.595794 1.345387 18 H 3.590779 4.864930 5.043654 3.298206 2.245171 19 O 3.979000 5.199620 3.692107 5.033663 1.403773 20 O 4.598424 5.685644 5.034617 3.691219 2.260677 21 C 4.866274 5.911681 4.625308 4.624245 2.289062 22 H 5.815539 6.959732 5.575978 5.574941 3.004970 23 H 5.059236 5.797729 4.406652 4.405472 2.983336 16 17 18 19 20 16 H 0.000000 17 C 2.245172 0.000000 18 H 2.900238 1.067169 0.000000 19 O 2.064436 2.260676 3.321283 0.000000 20 O 3.321285 1.403775 2.064439 2.333956 0.000000 21 C 3.259316 2.289063 3.259317 1.458183 1.458183 22 H 3.911932 3.004970 3.911930 2.082090 2.082090 23 H 3.882944 2.983338 3.882949 2.083602 2.083605 21 22 23 21 C 0.000000 22 H 1.097037 0.000000 23 H 1.097948 1.868219 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7727744 0.8594024 0.8240207 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8333066787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000412 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.549506516514E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.34D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.54D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.31D-07 Max=4.04D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.11D-08 Max=6.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=2.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000671732 -0.000000710 0.000345141 2 6 0.000678285 0.000001302 0.000348513 3 6 0.000677618 -0.000001146 0.000348111 4 6 0.000671504 0.000000925 0.000345027 5 1 0.000060949 -0.000000453 0.000032223 6 1 0.000060934 0.000000476 0.000032219 7 6 0.000545314 0.000000433 0.000251288 8 1 0.000031969 -0.000001258 0.000026763 9 1 0.000044929 0.000000525 0.000006871 10 6 0.000544559 -0.000000372 0.000250799 11 1 0.000031823 0.000001333 0.000026745 12 1 0.000044824 -0.000000585 0.000006750 13 1 0.000062955 0.000000305 0.000033678 14 1 0.000063046 -0.000000297 0.000033729 15 6 -0.000929728 0.000000066 -0.000536933 16 1 -0.000092352 0.000001190 -0.000056001 17 6 -0.000929685 -0.000000196 -0.000536929 18 1 -0.000092340 -0.000001196 -0.000055999 19 8 -0.000916638 0.000009690 -0.000441562 20 8 -0.000916579 -0.000009899 -0.000441595 21 6 -0.000316332 -0.000000122 -0.000029823 22 1 -0.000013414 -0.000000029 0.000049436 23 1 0.000016625 0.000000020 -0.000038452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929728 RMS 0.000330874 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.005609339 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 8.50848 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.772816 0.730051 1.505393 2 6 0 1.452189 1.420943 0.577951 3 6 0 1.453388 -1.421078 0.576199 4 6 0 0.773465 -0.731903 1.504515 5 1 0 0.190852 1.224487 2.280026 6 1 0 0.191988 -1.227783 2.278591 7 6 0 2.272110 0.772503 -0.497680 8 1 0 1.920294 1.139657 -1.483859 9 1 0 3.318353 1.134721 -0.403204 10 6 0 2.272600 -0.770622 -0.498756 11 1 0 1.920712 -1.136630 -1.485337 12 1 0 3.319100 -1.132301 -0.405107 13 1 0 1.451085 -2.509593 0.553920 14 1 0 1.448910 2.509482 0.556971 15 6 0 -1.041173 -0.672162 -1.320908 16 1 0 -0.560544 -1.449129 -1.872440 17 6 0 -1.041525 0.673230 -1.320251 18 1 0 -0.561307 1.450986 -1.871027 19 8 0 -1.897339 -1.167138 -0.324680 20 8 0 -1.897949 1.166784 -0.323536 21 6 0 -2.445276 -0.000655 0.357565 22 1 0 -3.533688 -0.000872 0.220642 23 1 0 -2.078569 -0.001068 1.392530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341278 0.000000 3 C 2.440069 2.842023 0.000000 4 C 1.461955 2.440069 1.341278 0.000000 5 H 1.087753 2.127587 3.390581 2.183648 0.000000 6 H 2.183647 3.390580 2.127589 1.087753 2.452271 7 C 2.502396 1.499909 2.575912 2.918555 3.500225 8 H 3.228019 2.132910 3.319519 3.707875 4.143066 9 H 3.207219 2.127711 3.312014 3.687835 4.121777 10 C 2.918558 2.575913 1.499910 2.502398 4.004468 11 H 3.707645 3.319315 2.132893 3.227877 4.769198 12 H 3.688080 3.312223 2.127731 3.207372 4.748719 13 H 3.443929 3.930610 1.088745 2.126729 4.302439 14 H 2.126730 1.088745 3.930610 3.443929 2.490550 15 C 3.639332 3.768768 3.222224 3.358496 4.252281 16 H 4.235142 4.277011 3.170574 3.701056 4.995577 17 C 3.358471 3.221933 3.769249 3.639765 3.845079 18 H 3.701330 3.170578 4.277460 4.235670 4.224723 19 O 3.752095 4.328076 3.478999 3.266278 4.106690 20 O 3.266298 3.478606 4.328743 3.752764 3.338406 21 C 3.493931 4.154484 4.155115 3.494354 3.485111 22 H 4.553110 5.196941 5.197531 4.553493 4.428856 23 H 2.945788 3.892544 3.893269 2.946312 2.727619 6 7 8 9 10 6 H 0.000000 7 C 4.004465 0.000000 8 H 4.769471 1.109561 0.000000 9 H 4.748432 1.111194 1.767034 0.000000 10 C 3.500228 1.543125 2.178007 2.175560 0.000000 11 H 4.142940 2.178012 2.276288 2.878098 1.109563 12 H 4.121916 2.175554 2.877874 2.267023 1.111191 13 H 2.490553 3.542894 4.205916 4.205211 2.192495 14 H 4.302439 2.192497 2.502721 2.511318 3.542895 15 C 3.845230 3.707102 3.475562 4.807543 3.415658 16 H 4.224495 3.853510 3.606573 4.886796 3.220882 17 C 4.252889 3.415649 3.002781 4.479116 3.707153 18 H 4.996257 3.220974 2.530844 4.160083 3.853530 19 O 3.338560 4.601787 4.608614 5.701593 4.192364 20 O 4.107658 4.192276 3.990748 5.217009 4.601926 21 C 3.485878 4.856228 4.873331 5.923450 4.856386 22 H 4.429573 5.900965 5.826839 6.973465 5.901104 23 H 2.728619 4.806216 5.056261 5.800124 4.806437 11 12 13 14 15 11 H 0.000000 12 H 1.767033 0.000000 13 H 2.502828 2.511205 0.000000 14 H 4.205681 4.205447 5.019076 0.000000 15 C 3.002587 4.479107 3.619735 4.455312 0.000000 16 H 2.530639 4.159938 3.325426 5.060686 1.067178 17 C 3.475297 4.807544 4.456005 3.619123 1.345392 18 H 3.606235 4.886702 5.061252 3.325141 2.245141 19 O 3.990685 5.217175 3.712959 5.048983 1.403742 20 O 4.608434 5.701758 5.049921 3.712088 2.260650 21 C 4.873251 5.923709 4.638421 4.637374 2.289039 22 H 5.826730 6.973693 5.590413 5.589390 3.006599 23 H 5.056269 5.800519 4.410716 4.409549 2.981493 16 17 18 19 20 16 H 0.000000 17 C 2.245142 0.000000 18 H 2.900115 1.067177 0.000000 19 O 2.064485 2.260649 3.321256 0.000000 20 O 3.321258 1.403744 2.064488 2.333923 0.000000 21 C 3.259327 2.289040 3.259328 1.458210 1.458211 22 H 3.913825 3.006599 3.913824 2.082112 2.082112 23 H 3.880890 2.981496 3.880895 2.083596 2.083599 21 22 23 21 C 0.000000 22 H 1.096991 0.000000 23 H 1.098010 1.868339 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7695250 0.8516556 0.8175943 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.3087557533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000405 0.000000 0.000222 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.551444421901E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=5.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.32D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.53D-06 Max=1.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.27D-07 Max=4.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.99D-08 Max=6.58D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.44D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000603457 -0.000000582 0.000310198 2 6 0.000600524 0.000001045 0.000306265 3 6 0.000599987 -0.000000904 0.000305950 4 6 0.000603311 0.000000779 0.000310136 5 1 0.000054894 -0.000000392 0.000028992 6 1 0.000054893 0.000000413 0.000028997 7 6 0.000484036 0.000000482 0.000221150 8 1 0.000029010 -0.000001045 0.000023564 9 1 0.000039784 0.000000390 0.000006333 10 6 0.000483283 -0.000000424 0.000220651 11 1 0.000028852 0.000001124 0.000023553 12 1 0.000039677 -0.000000451 0.000006197 13 1 0.000055199 0.000000266 0.000029225 14 1 0.000055268 -0.000000256 0.000029262 15 6 -0.000824930 -0.000000012 -0.000471963 16 1 -0.000082120 0.000001157 -0.000049010 17 6 -0.000824881 -0.000000116 -0.000471949 18 1 -0.000082104 -0.000001165 -0.000049005 19 8 -0.000809796 0.000008628 -0.000386040 20 8 -0.000809689 -0.000008826 -0.000386036 21 6 -0.000296396 -0.000000101 -0.000041516 22 1 -0.000012617 -0.000000024 0.000039729 23 1 0.000010358 0.000000015 -0.000034685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824930 RMS 0.000293467 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.005605958 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 8.76635 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782584 0.730047 1.510379 2 6 0 1.461825 1.420941 0.582872 3 6 0 1.463015 -1.421074 0.581115 4 6 0 0.783231 -0.731896 1.509500 5 1 0 0.201449 1.224409 2.285678 6 1 0 0.202585 -1.227701 2.284245 7 6 0 2.279898 0.772498 -0.494119 8 1 0 1.925651 1.139499 -1.479536 9 1 0 3.326264 1.134852 -0.401929 10 6 0 2.280374 -0.770615 -0.495204 11 1 0 1.926033 -1.136456 -1.481020 12 1 0 3.326993 -1.132446 -0.403862 13 1 0 1.461608 -2.509610 0.559474 14 1 0 1.459445 2.509502 0.562531 15 6 0 -1.054392 -0.672165 -1.328532 16 1 0 -0.575927 -1.449072 -1.882046 17 6 0 -1.054743 0.673231 -1.327874 18 1 0 -0.576687 1.450927 -1.880632 19 8 0 -1.907063 -1.167124 -0.329344 20 8 0 -1.907672 1.166768 -0.328200 21 6 0 -2.450198 -0.000656 0.356812 22 1 0 -3.539518 -0.000877 0.227657 23 1 0 -2.075920 -0.001067 1.389124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341258 0.000000 3 C 2.440049 2.842015 0.000000 4 C 1.461943 2.440048 1.341258 0.000000 5 H 1.087750 2.127609 3.390525 2.183586 0.000000 6 H 2.183585 3.390524 2.127611 1.087750 2.452110 7 C 2.502352 1.499877 2.575885 2.918511 3.500207 8 H 3.227049 2.132574 3.319164 3.706964 4.142091 9 H 3.207974 2.127866 3.312224 3.688540 4.122587 10 C 2.918514 2.575886 1.499878 2.502354 4.004417 11 H 3.706721 3.318949 2.132556 3.226899 4.768217 12 H 3.688796 3.312443 2.127886 3.208134 4.749465 13 H 3.443933 3.930621 1.088753 2.126738 4.302404 14 H 2.126738 1.088753 3.930621 3.443933 2.490633 15 C 3.660614 3.790238 3.247300 3.381546 4.270438 16 H 4.254722 4.297118 3.197692 3.723471 5.012159 17 C 3.381520 3.247019 3.790707 3.661041 3.865174 18 H 3.723740 3.197699 4.297554 4.255242 4.244401 19 O 3.770681 4.345069 3.500122 3.287621 4.123541 20 O 3.287640 3.499738 4.345723 3.771343 3.359177 21 C 3.509347 4.168448 4.169069 3.509767 3.500362 22 H 4.567295 5.211638 5.212220 4.567676 4.442027 23 H 2.953011 3.897151 3.897866 2.953531 2.737153 6 7 8 9 10 6 H 0.000000 7 C 4.004414 0.000000 8 H 4.768505 1.109606 0.000000 9 H 4.749163 1.111162 1.767194 0.000000 10 C 3.500210 1.543114 2.177906 2.175636 0.000000 11 H 4.141959 2.177912 2.275956 2.878180 1.109608 12 H 4.122732 2.175630 2.877945 2.267299 1.111160 13 H 2.490636 3.542865 4.205817 4.205157 2.192448 14 H 4.302404 2.192449 2.502857 2.510947 3.542865 15 C 3.865329 3.728375 3.490786 4.828462 3.438719 16 H 4.244181 3.875235 3.622237 4.908615 3.246859 17 C 4.271044 3.438725 3.020456 4.501520 3.728409 18 H 5.012835 3.246961 2.553343 4.185629 3.875237 19 O 3.359335 4.617350 4.618782 5.717698 4.209437 20 O 4.124504 4.209361 4.002584 5.234552 4.617475 21 C 3.501127 4.867818 4.880592 5.935703 4.867964 22 H 4.442745 5.914784 5.838068 6.987504 5.914911 23 H 2.738149 4.808134 5.053976 5.803600 4.808346 11 12 13 14 15 11 H 0.000000 12 H 1.767193 0.000000 13 H 2.502970 2.510828 0.000000 14 H 4.205569 4.205405 5.019113 0.000000 15 C 3.020224 4.501489 3.642942 4.474204 0.000000 16 H 2.553107 4.185458 3.352210 5.078287 1.067188 17 C 3.490480 4.828444 4.474884 3.642343 1.345397 18 H 3.621857 4.908501 5.078840 3.351934 2.245114 19 O 4.002490 5.234701 3.733659 5.064227 1.403713 20 O 4.618564 5.717851 5.065152 3.732803 2.260625 21 C 4.880478 5.935950 4.651682 4.650648 2.289014 22 H 5.837925 6.987720 5.604918 5.603907 3.008023 23 H 5.053956 5.803989 4.415339 4.414184 2.979857 16 17 18 19 20 16 H 0.000000 17 C 2.245115 0.000000 18 H 2.899999 1.067187 0.000000 19 O 2.064534 2.260624 3.321232 0.000000 20 O 3.321234 1.403714 2.064537 2.333892 0.000000 21 C 3.259338 2.289014 3.259339 1.458236 1.458237 22 H 3.915481 3.008024 3.915480 2.082136 2.082136 23 H 3.879079 2.979859 3.879084 2.083587 2.083590 21 22 23 21 C 0.000000 22 H 1.096950 0.000000 23 H 1.098067 1.868455 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7663578 0.8439742 0.8111849 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.7863924450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000397 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553160343010E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.51D-06 Max=1.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.23D-07 Max=3.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.88D-08 Max=6.50D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.54D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000538976 -0.000000458 0.000276983 2 6 0.000530168 0.000000854 0.000268567 3 6 0.000529758 -0.000000722 0.000268332 4 6 0.000538908 0.000000637 0.000276971 5 1 0.000049120 -0.000000334 0.000025889 6 1 0.000049132 0.000000353 0.000025902 7 6 0.000428065 0.000000526 0.000194051 8 1 0.000026168 -0.000000875 0.000020730 9 1 0.000035076 0.000000276 0.000005749 10 6 0.000427296 -0.000000474 0.000193531 11 1 0.000025996 0.000000961 0.000020725 12 1 0.000034962 -0.000000340 0.000005597 13 1 0.000048361 0.000000242 0.000025372 14 1 0.000048410 -0.000000232 0.000025396 15 6 -0.000729564 -0.000000080 -0.000413664 16 1 -0.000072823 0.000001131 -0.000042735 17 6 -0.000729497 -0.000000049 -0.000413637 18 1 -0.000072804 -0.000001139 -0.000042729 19 8 -0.000712354 0.000007658 -0.000336400 20 8 -0.000712210 -0.000007841 -0.000336367 21 6 -0.000274876 -0.000000086 -0.000048904 22 1 -0.000011762 -0.000000018 0.000031708 23 1 0.000005492 0.000000010 -0.000031065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729564 RMS 0.000259322 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000045 at pt 35 Maximum DWI gradient std dev = 0.005611118 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.02423 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792444 0.730043 1.515409 2 6 0 1.471451 1.420938 0.587758 3 6 0 1.472635 -1.421068 0.585997 4 6 0 0.793091 -0.731888 1.514531 5 1 0 0.212160 1.224331 2.291388 6 1 0 0.213301 -1.227619 2.289960 7 6 0 2.287693 0.772494 -0.490581 8 1 0 1.931091 1.139355 -1.475248 9 1 0 3.334179 1.134972 -0.400620 10 6 0 2.288154 -0.770610 -0.491676 11 1 0 1.931430 -1.136294 -1.476739 12 1 0 3.334887 -1.132583 -0.402590 13 1 0 1.472047 -2.509624 0.564938 14 1 0 1.469893 2.509518 0.567999 15 6 0 -1.067614 -0.672169 -1.336102 16 1 0 -0.591322 -1.449018 -1.891590 17 6 0 -1.067964 0.673233 -1.335444 18 1 0 -0.592078 1.450871 -1.890173 19 8 0 -1.916747 -1.167111 -0.333938 20 8 0 -1.917354 1.166752 -0.332794 21 6 0 -2.455352 -0.000658 0.355856 22 1 0 -3.545476 -0.000881 0.233992 23 1 0 -2.073989 -0.001066 1.385627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341239 0.000000 3 C 2.440030 2.842007 0.000000 4 C 1.461932 2.440029 1.341239 0.000000 5 H 1.087747 2.127633 3.390470 2.183525 0.000000 6 H 2.183523 3.390470 2.127635 1.087748 2.451950 7 C 2.502313 1.499849 2.575860 2.918472 3.500193 8 H 3.226157 2.132264 3.318838 3.706127 4.141195 9 H 3.208668 2.128009 3.312416 3.689187 4.123336 10 C 2.918475 2.575861 1.499849 2.502315 4.004371 11 H 3.705868 3.318608 2.132246 3.225997 4.767308 12 H 3.689460 3.312650 2.128030 3.208837 4.750156 13 H 3.443937 3.930628 1.088760 2.126747 4.302368 14 H 2.126748 1.088760 3.930628 3.443937 2.490717 15 C 3.682002 3.811717 3.272336 3.404688 4.288732 16 H 4.274431 4.317272 3.224769 3.746002 5.028885 17 C 3.404660 3.272063 3.812175 3.682424 3.885401 18 H 3.746263 3.224777 4.317695 4.274944 4.264220 19 O 3.789327 4.362041 3.521176 3.309000 4.140481 20 O 3.309014 3.520798 4.362684 3.789981 3.380011 21 C 3.525148 4.182641 4.183253 3.525565 3.516035 22 H 4.581903 5.226497 5.227071 4.582283 4.455766 23 H 2.961048 3.902414 3.903121 2.961565 2.747449 6 7 8 9 10 6 H 0.000000 7 C 4.004368 0.000000 8 H 4.767616 1.109649 0.000000 9 H 4.749835 1.111133 1.767343 0.000000 10 C 3.500196 1.543104 2.177814 2.175707 0.000000 11 H 4.141054 2.177820 2.275650 2.878261 1.109652 12 H 4.123489 2.175701 2.878010 2.267555 1.111130 13 H 2.490719 3.542837 4.205726 4.205106 2.192404 14 H 4.302367 2.192405 2.502980 2.510610 3.542837 15 C 3.885562 3.749673 3.506168 4.849399 3.461781 16 H 4.264011 3.897007 3.638074 4.930472 3.272825 17 C 4.289339 3.461803 3.038280 4.523932 3.749687 18 H 5.029558 3.272940 2.575963 4.211182 3.896987 19 O 3.380178 4.632917 4.629064 5.733782 4.226498 20 O 4.141441 4.226435 4.014533 5.252067 4.633024 21 C 3.516802 4.879620 4.888093 5.948157 4.879752 22 H 4.456489 5.928657 5.849310 7.001611 5.928771 23 H 2.748444 4.810699 5.052310 5.807714 4.810900 11 12 13 14 15 11 H 0.000000 12 H 1.767343 0.000000 13 H 2.503101 2.510483 0.000000 14 H 4.205462 4.205370 5.019143 0.000000 15 C 3.038002 4.523875 3.666070 4.493070 0.000000 16 H 2.575689 4.210982 3.378891 5.095899 1.067199 17 C 3.505811 4.849359 4.493738 3.665482 1.345402 18 H 3.637642 4.930334 5.096440 3.378619 2.245090 19 O 4.014400 5.252196 3.754230 5.079412 1.403683 20 O 4.628798 5.733920 5.080325 3.753384 2.260601 21 C 4.887937 5.948391 4.665093 4.664069 2.288988 22 H 5.849125 7.001813 5.619507 5.618505 3.009257 23 H 5.052254 5.808097 4.420495 4.419350 2.978420 16 17 18 19 20 16 H 0.000000 17 C 2.245091 0.000000 18 H 2.899889 1.067198 0.000000 19 O 2.064582 2.260601 3.321212 0.000000 20 O 3.321213 1.403685 2.064584 2.333864 0.000000 21 C 3.259350 2.288989 3.259351 1.458261 1.458262 22 H 3.916915 3.009257 3.916915 2.082162 2.082162 23 H 3.877502 2.978422 3.877506 2.083577 2.083580 21 22 23 21 C 0.000000 22 H 1.096915 0.000000 23 H 1.098119 1.868565 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7632709 0.8363614 0.8047971 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.2664517085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000389 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.554673957880E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.18D-07 Max=3.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.78D-08 Max=6.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.34D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000478548 -0.000000342 0.000245723 2 6 0.000466277 0.000000703 0.000234713 3 6 0.000465988 -0.000000581 0.000234554 4 6 0.000478562 0.000000505 0.000245767 5 1 0.000043673 -0.000000278 0.000022948 6 1 0.000043699 0.000000297 0.000022968 7 6 0.000377169 0.000000559 0.000169803 8 1 0.000023515 -0.000000735 0.000018200 9 1 0.000030793 0.000000180 0.000005201 10 6 0.000376365 -0.000000512 0.000169248 11 1 0.000023324 0.000000829 0.000018204 12 1 0.000030671 -0.000000248 0.000005027 13 1 0.000042260 0.000000224 0.000021985 14 1 0.000042289 -0.000000214 0.000021996 15 6 -0.000642852 -0.000000133 -0.000361329 16 1 -0.000064377 0.000001111 -0.000037101 17 6 -0.000642765 0.000000003 -0.000361287 18 1 -0.000064356 -0.000001120 -0.000037094 19 8 -0.000623933 0.000006805 -0.000292199 20 8 -0.000623752 -0.000006973 -0.000292141 21 6 -0.000252159 -0.000000075 -0.000052685 22 1 -0.000010786 -0.000000013 0.000025188 23 1 0.000001848 0.000000007 -0.000027688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642852 RMS 0.000228212 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 35 Maximum DWI gradient std dev = 0.005650346 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.28211 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.802381 0.730039 1.520472 2 6 0 1.481068 1.420934 0.592610 3 6 0 1.482246 -1.421062 0.590847 4 6 0 0.803029 -0.731881 1.519596 5 1 0 0.222961 1.224254 2.297139 6 1 0 0.224111 -1.227538 2.295718 7 6 0 2.295501 0.772490 -0.487061 8 1 0 1.936619 1.139226 -1.470992 9 1 0 3.342103 1.135080 -0.399270 10 6 0 2.295944 -0.770604 -0.488168 11 1 0 1.936902 -1.136141 -1.472490 12 1 0 3.342786 -1.132713 -0.401289 13 1 0 1.482414 -2.509635 0.570321 14 1 0 1.480265 2.509531 0.573383 15 6 0 -1.080844 -0.672174 -1.343627 16 1 0 -0.606736 -1.448968 -1.901078 17 6 0 -1.081191 0.673235 -1.342968 18 1 0 -0.607486 1.450818 -1.899659 19 8 0 -1.926390 -1.167100 -0.338467 20 8 0 -1.926993 1.166739 -0.337321 21 6 0 -2.460712 -0.000659 0.354721 22 1 0 -3.551551 -0.000885 0.239718 23 1 0 -2.072705 -0.001065 1.382058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341224 0.000000 3 C 2.440012 2.841997 0.000000 4 C 1.461921 2.440011 1.341224 0.000000 5 H 1.087744 2.127659 3.390417 2.183465 0.000000 6 H 2.183463 3.390417 2.127661 1.087744 2.451793 7 C 2.502279 1.499823 2.575838 2.918437 3.500183 8 H 3.225336 2.131980 3.318541 3.705359 4.140370 9 H 3.209308 2.128142 3.312592 3.689782 4.124029 10 C 2.918441 2.575839 1.499824 2.502281 4.004329 11 H 3.705077 3.318291 2.131960 3.225163 4.766463 12 H 3.690077 3.312845 2.128165 3.209491 4.750801 13 H 3.443940 3.930633 1.088767 2.126757 4.302331 14 H 2.126758 1.088767 3.930633 3.443940 2.490800 15 C 3.703485 3.833211 3.297341 3.427913 4.307148 16 H 4.294262 4.337481 3.251818 3.768642 5.045745 17 C 3.427880 3.297073 3.833658 3.703904 3.905741 18 H 3.768892 3.251823 4.337891 4.294768 4.284167 19 O 3.808015 4.378994 3.542163 3.330396 4.157488 20 O 3.330403 3.541788 4.379626 3.808663 3.400881 21 C 3.541281 4.197040 4.197644 3.541697 3.532068 22 H 4.596880 5.241503 5.242071 4.597261 4.469999 23 H 2.969814 3.908275 3.908975 2.970329 2.758418 6 7 8 9 10 6 H 0.000000 7 C 4.004326 0.000000 8 H 4.766798 1.109691 0.000000 9 H 4.750453 1.111105 1.767482 0.000000 10 C 3.500186 1.543095 2.177731 2.175773 0.000000 11 H 4.140218 2.177737 2.275367 2.878340 1.109693 12 H 4.124194 2.175766 2.878068 2.267794 1.111102 13 H 2.490802 3.542811 4.205645 4.205056 2.192363 14 H 4.302331 2.192365 2.503091 2.510301 3.542811 15 C 3.905915 3.771003 3.521714 4.870364 3.484852 16 H 4.283975 3.918839 3.654090 4.952380 3.298794 17 C 4.307759 3.484893 3.056258 4.546362 3.770994 18 H 5.046418 3.298924 2.598714 4.236757 3.918792 19 O 3.401064 4.648489 4.639460 5.749848 4.243550 20 O 4.158450 4.243502 4.026594 5.269555 4.648575 21 C 3.532842 4.891617 4.895823 5.960794 4.891732 22 H 4.470732 5.942586 5.860579 7.015781 5.942683 23 H 2.759416 4.813857 5.051221 5.812410 4.814045 11 12 13 14 15 11 H 0.000000 12 H 1.767482 0.000000 13 H 2.503223 2.510164 0.000000 14 H 4.205359 4.205343 5.019168 0.000000 15 C 3.055923 4.546273 3.689140 4.511924 0.000000 16 H 2.598392 4.236520 3.405492 5.113536 1.067211 17 C 3.521293 4.870295 4.512583 3.688556 1.345409 18 H 3.653593 4.952211 5.114067 3.405219 2.245069 19 O 4.026412 5.269662 3.774684 5.094545 1.403655 20 O 4.639132 5.749968 5.095449 3.773842 2.260579 21 C 4.895613 5.961013 4.678641 4.677624 2.288963 22 H 5.860340 7.015968 5.634176 5.633178 3.010316 23 H 5.051118 5.812787 4.426140 4.425003 2.977169 16 17 18 19 20 16 H 0.000000 17 C 2.245070 0.000000 18 H 2.899787 1.067210 0.000000 19 O 2.064628 2.260579 3.321193 0.000000 20 O 3.321195 1.403657 2.064630 2.333839 0.000000 21 C 3.259364 2.288964 3.259365 1.458285 1.458285 22 H 3.918149 3.010317 3.918149 2.082188 2.082188 23 H 3.876141 2.977171 3.876145 2.083567 2.083569 21 22 23 21 C 0.000000 22 H 1.096885 0.000000 23 H 1.098167 1.868669 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7602625 0.8288202 0.7984348 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.7491529071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000383 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556003455546E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=5.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.49D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.14D-07 Max=3.88D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.68D-08 Max=6.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.32D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.50D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000422275 -0.000000238 0.000216538 2 6 0.000408193 0.000000583 0.000204224 3 6 0.000408024 -0.000000467 0.000204138 4 6 0.000422375 0.000000387 0.000216639 5 1 0.000038561 -0.000000230 0.000020175 6 1 0.000038606 0.000000248 0.000020206 7 6 0.000331054 0.000000576 0.000148187 8 1 0.000021075 -0.000000613 0.000015932 9 1 0.000026925 0.000000096 0.000004717 10 6 0.000330190 -0.000000536 0.000147580 11 1 0.000020859 0.000000718 0.000015945 12 1 0.000026788 -0.000000170 0.000004516 13 1 0.000036772 0.000000207 0.000018976 14 1 0.000036778 -0.000000196 0.000018972 15 6 -0.000564113 -0.000000157 -0.000314391 16 1 -0.000056719 0.000001098 -0.000032044 17 6 -0.000564012 0.000000026 -0.000314338 18 1 -0.000056696 -0.000001106 -0.000032037 19 8 -0.000543996 0.000006083 -0.000252897 20 8 -0.000543780 -0.000006239 -0.000252819 21 6 -0.000228713 -0.000000066 -0.000053576 22 1 -0.000009677 -0.000000009 0.000019960 23 1 -0.000000767 0.000000004 -0.000024603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564113 RMS 0.000199920 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 42 Maximum DWI gradient std dev = 0.005747826 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.53999 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812377 0.730036 1.525557 2 6 0 1.490673 1.420931 0.597429 3 6 0 1.491849 -1.421056 0.595666 4 6 0 0.813028 -0.731874 1.524684 5 1 0 0.233828 1.224180 2.302914 6 1 0 0.234994 -1.227459 2.301506 7 6 0 2.303328 0.772487 -0.483550 8 1 0 1.942248 1.139111 -1.466763 9 1 0 3.350043 1.135177 -0.397863 10 6 0 2.303748 -0.770600 -0.484673 11 1 0 1.942458 -1.135996 -1.468269 12 1 0 3.350693 -1.132837 -0.399948 13 1 0 1.492713 -2.509644 0.575629 14 1 0 1.490562 2.509542 0.578687 15 6 0 -1.094086 -0.672179 -1.351113 16 1 0 -0.622176 -1.448922 -1.910521 17 6 0 -1.094430 0.673236 -1.350452 18 1 0 -0.622919 1.450769 -1.909098 19 8 0 -1.935991 -1.167091 -0.342934 20 8 0 -1.936591 1.166726 -0.341787 21 6 0 -2.466250 -0.000661 0.353433 22 1 0 -3.557727 -0.000887 0.244910 23 1 0 -2.071990 -0.001066 1.378432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341210 0.000000 3 C 2.439995 2.841987 0.000000 4 C 1.461910 2.439994 1.341210 0.000000 5 H 1.087741 2.127686 3.390366 2.183406 0.000000 6 H 2.183404 3.390365 2.127688 1.087741 2.451639 7 C 2.502248 1.499800 2.575817 2.918406 3.500176 8 H 3.224582 2.131720 3.318271 3.704656 4.139613 9 H 3.209896 2.128266 3.312749 3.690326 4.124670 10 C 2.918410 2.575818 1.499801 2.502250 4.004291 11 H 3.704343 3.317995 2.131698 3.224390 4.765676 12 H 3.690653 3.313030 2.128290 3.210097 4.751404 13 H 3.443943 3.930635 1.088773 2.126767 4.302294 14 H 2.126768 1.088773 3.930635 3.443943 2.490882 15 C 3.725055 3.854724 3.322322 3.451211 4.325672 16 H 4.314213 4.357752 3.278849 3.791385 5.062731 17 C 3.451169 3.322055 3.855162 3.725472 3.926180 18 H 3.791620 3.278847 4.358149 4.314711 4.304230 19 O 3.826732 4.395926 3.563083 3.351793 4.174542 20 O 3.351789 3.562707 4.396547 3.827375 3.421762 21 C 3.557693 4.211614 4.212214 3.558113 3.548398 22 H 4.612170 5.256632 5.257198 4.612555 4.484647 23 H 2.979215 3.914666 3.915360 2.979732 2.769962 6 7 8 9 10 6 H 0.000000 7 C 4.004288 0.000000 8 H 4.766049 1.109730 0.000000 9 H 4.751018 1.111079 1.767611 0.000000 10 C 3.500179 1.543087 2.177654 2.175834 0.000000 11 H 4.139445 2.177661 2.275107 2.878418 1.109733 12 H 4.124851 2.175827 2.878117 2.268016 1.111076 13 H 2.490884 3.542787 4.205574 4.205006 2.192325 14 H 4.302294 2.192327 2.503192 2.510019 3.542787 15 C 3.926374 3.792380 3.537438 4.891370 3.507945 16 H 4.304063 3.940747 3.670301 4.974357 3.324785 17 C 4.326293 3.508010 3.074408 4.568824 3.792341 18 H 5.063408 3.324933 2.621617 4.262377 3.940666 19 O 3.421971 4.664072 4.649979 5.765901 4.260597 20 O 4.175511 4.260567 4.038778 5.287025 4.664131 21 C 3.549188 4.903791 4.903779 5.973594 4.903886 22 H 4.485398 5.956570 5.871895 7.030013 5.956646 23 H 2.770971 4.817548 5.050667 5.817620 4.817719 11 12 13 14 15 11 H 0.000000 12 H 1.767610 0.000000 13 H 2.503338 2.509868 0.000000 14 H 4.205257 4.205323 5.019187 0.000000 15 C 3.073996 4.568696 3.712161 4.530771 0.000000 16 H 2.621233 4.262093 3.432030 5.131205 1.067224 17 C 3.536933 4.891266 4.531426 3.711575 1.345415 18 H 3.669720 4.974149 5.131728 3.431746 2.245051 19 O 4.038529 5.287103 3.795025 5.109627 1.403627 20 O 4.649571 5.765999 5.110525 3.794180 2.260559 21 C 4.903498 5.973796 4.692307 4.691292 2.288940 22 H 5.871584 7.030180 5.648909 5.647910 3.011221 23 H 5.050502 5.817992 4.432218 4.431086 2.976088 16 17 18 19 20 16 H 0.000000 17 C 2.245052 0.000000 18 H 2.899692 1.067223 0.000000 19 O 2.064671 2.260558 3.321178 0.000000 20 O 3.321179 1.403628 2.064674 2.333817 0.000000 21 C 3.259380 2.288941 3.259381 1.458307 1.458308 22 H 3.919202 3.011221 3.919203 2.082215 2.082215 23 H 3.874978 2.976090 3.874981 2.083557 2.083560 21 22 23 21 C 0.000000 22 H 1.096859 0.000000 23 H 1.098209 1.868766 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7573310 0.8213528 0.7921018 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.2346957532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000377 0.000000 0.000189 Rot= 1.000000 0.000000 -0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557165668742E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.21D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.07D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.47D-06 Max=1.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.10D-07 Max=3.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.58D-08 Max=6.28D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.30D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=2.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000370095 -0.000000147 0.000189408 2 6 0.000355414 0.000000486 0.000176762 3 6 0.000355372 -0.000000376 0.000176752 4 6 0.000370299 0.000000285 0.000189583 5 1 0.000033805 -0.000000183 0.000017597 6 1 0.000033870 0.000000200 0.000017639 7 6 0.000289405 0.000000575 0.000128956 8 1 0.000018850 -0.000000507 0.000013889 9 1 0.000023443 0.000000029 0.000004312 10 6 0.000288444 -0.000000545 0.000128272 11 1 0.000018602 0.000000629 0.000013914 12 1 0.000023283 -0.000000112 0.000004075 13 1 0.000031850 0.000000191 0.000016308 14 1 0.000031833 -0.000000178 0.000016289 15 6 -0.000492818 -0.000000188 -0.000272304 16 1 -0.000049791 0.000001091 -0.000027518 17 6 -0.000492707 0.000000056 -0.000272246 18 1 -0.000049763 -0.000001099 -0.000027509 19 8 -0.000471858 0.000005498 -0.000218009 20 8 -0.000471607 -0.000005644 -0.000217908 21 6 -0.000205035 -0.000000058 -0.000052244 22 1 -0.000008437 -0.000000006 0.000015813 23 1 -0.000002548 0.000000001 -0.000021834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492818 RMS 0.000174240 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 47 Maximum DWI gradient std dev = 0.005930831 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.79786 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.822415 0.730033 1.530651 2 6 0 1.500264 1.420927 0.602213 3 6 0 1.501440 -1.421049 0.600451 4 6 0 0.823074 -0.731867 1.529784 5 1 0 0.244735 1.224107 2.308693 6 1 0 0.245926 -1.227381 2.307305 7 6 0 2.311184 0.772485 -0.480040 8 1 0 1.948001 1.139011 -1.462556 9 1 0 3.358007 1.135261 -0.396379 10 6 0 2.311574 -0.770595 -0.481184 11 1 0 1.948111 -1.135856 -1.464072 12 1 0 3.358617 -1.132959 -0.398554 13 1 0 1.502945 -2.509650 0.580864 14 1 0 1.500785 2.509552 0.583912 15 6 0 -1.107347 -0.672184 -1.358567 16 1 0 -0.637656 -1.448881 -1.919930 17 6 0 -1.107688 0.673238 -1.357905 18 1 0 -0.638389 1.450724 -1.918502 19 8 0 -1.945553 -1.167083 -0.347343 20 8 0 -1.946147 1.166715 -0.346193 21 6 0 -2.471935 -0.000662 0.352020 22 1 0 -3.563986 -0.000889 0.249650 23 1 0 -2.071760 -0.001067 1.374764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341198 0.000000 3 C 2.439980 2.841977 0.000000 4 C 1.461901 2.439979 1.341198 0.000000 5 H 1.087737 2.127714 3.390317 2.183348 0.000000 6 H 2.183347 3.390316 2.127716 1.087738 2.451489 7 C 2.502221 1.499779 2.575798 2.918379 3.500172 8 H 3.223894 2.131481 3.318030 3.704017 4.138922 9 H 3.210433 2.128379 3.312889 3.690820 4.125259 10 C 2.918383 2.575799 1.499780 2.502223 4.004256 11 H 3.703660 3.317716 2.131456 3.223676 4.764942 12 H 3.691191 3.313207 2.128406 3.210661 4.751969 13 H 3.443946 3.930636 1.088778 2.126778 4.302258 14 H 2.126778 1.088779 3.930636 3.443946 2.490963 15 C 3.746702 3.876262 3.347286 3.474573 4.344289 16 H 4.334280 4.378093 3.305878 3.814232 5.079836 17 C 3.474518 3.347016 3.876693 3.747120 3.946700 18 H 3.814446 3.305863 4.378479 4.334772 4.324401 19 O 3.845459 4.412835 3.583933 3.373176 4.191620 20 O 3.373154 3.583552 4.413447 3.846100 3.442626 21 C 3.574329 4.226332 4.226929 3.574755 3.564958 22 H 4.627712 5.271858 5.272424 4.628106 4.499625 23 H 2.989156 3.921512 3.922202 2.989676 2.781982 6 7 8 9 10 6 H 0.000000 7 C 4.004253 0.000000 8 H 4.765367 1.109767 0.000000 9 H 4.751530 1.111055 1.767729 0.000000 10 C 3.500175 1.543080 2.177584 2.175891 0.000000 11 H 4.138731 2.177592 2.274868 2.878498 1.109770 12 H 4.125462 2.175883 2.878156 2.268221 1.111051 13 H 2.490965 3.542763 4.205516 4.204954 2.192290 14 H 4.302258 2.192292 2.503281 2.509764 3.542763 15 C 3.946924 3.813821 3.553363 4.912438 3.531077 16 H 4.324268 3.962752 3.686732 4.996431 3.350823 17 C 4.344926 3.531173 3.092754 4.591342 3.813744 18 H 5.080522 3.350995 2.644705 4.288071 3.962628 19 O 3.442872 4.679673 4.660636 5.781950 4.277645 20 O 4.192604 4.277639 4.051101 5.304484 4.679698 21 C 3.565774 4.916128 4.911962 5.986539 4.916196 22 H 4.500406 5.970609 5.883282 7.044300 5.970658 23 H 2.783011 4.821709 5.050608 5.823277 4.821860 11 12 13 14 15 11 H 0.000000 12 H 1.767729 0.000000 13 H 2.503447 2.509593 0.000000 14 H 4.205156 4.205314 5.019203 0.000000 15 C 3.092240 4.591162 3.735144 4.549617 0.000000 16 H 2.644236 4.287725 3.458522 5.148916 1.067237 17 C 3.552745 4.912289 4.550275 3.734545 1.345422 18 H 3.686039 4.996170 5.149437 3.458216 2.245036 19 O 4.050763 5.304527 3.815258 5.124658 1.403599 20 O 4.660121 5.782020 5.125556 3.814399 2.260539 21 C 4.911585 5.986718 4.706066 4.705045 2.288919 22 H 5.882874 7.044443 5.663688 5.662680 3.011988 23 H 5.050357 5.823644 4.438669 4.437536 2.975163 16 17 18 19 20 16 H 0.000000 17 C 2.245037 0.000000 18 H 2.899605 1.067237 0.000000 19 O 2.064712 2.260539 3.321164 0.000000 20 O 3.321165 1.403600 2.064714 2.333798 0.000000 21 C 3.259398 2.288920 3.259399 1.458329 1.458329 22 H 3.920097 3.011989 3.920099 2.082242 2.082242 23 H 3.873994 2.975164 3.873996 2.083549 2.083551 21 22 23 21 C 0.000000 22 H 1.096838 0.000000 23 H 1.098247 1.868855 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7544752 0.8139613 0.7858013 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.7232641963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000372 0.000000 0.000184 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558176191614E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.46D-06 Max=1.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.06D-07 Max=3.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.49D-08 Max=6.22D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.28D-08 Max=1.36D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-09 Max=2.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000321935 -0.000000065 0.000164334 2 6 0.000307558 0.000000409 0.000152061 3 6 0.000307663 -0.000000302 0.000152139 4 6 0.000322250 0.000000195 0.000164585 5 1 0.000029392 -0.000000139 0.000015204 6 1 0.000029482 0.000000158 0.000015261 7 6 0.000251890 0.000000557 0.000111885 8 1 0.000016832 -0.000000412 0.000012047 9 1 0.000020325 -0.000000025 0.000003977 10 6 0.000250791 -0.000000540 0.000111092 11 1 0.000016537 0.000000557 0.000012088 12 1 0.000020133 -0.000000070 0.000003690 13 1 0.000027432 0.000000177 0.000013939 14 1 0.000027388 -0.000000161 0.000013903 15 6 -0.000428439 -0.000000212 -0.000234665 16 1 -0.000043546 0.000001094 -0.000023470 17 6 -0.000428302 0.000000076 -0.000234587 18 1 -0.000043516 -0.000001100 -0.000023462 19 8 -0.000406881 0.000005041 -0.000187015 20 8 -0.000406592 -0.000005179 -0.000186894 21 6 -0.000181564 -0.000000052 -0.000049289 22 1 -0.000007098 -0.000000003 0.000012549 23 1 -0.000003670 -0.000000002 -0.000019374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428439 RMS 0.000150982 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 14 Maximum DWI gradient std dev = 0.006223138 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.05574 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.832475 0.730031 1.535740 2 6 0 1.509837 1.420924 0.606960 3 6 0 1.511018 -1.421042 0.605205 4 6 0 0.833147 -0.731860 1.534884 5 1 0 0.255651 1.224037 2.314455 6 1 0 0.256881 -1.227306 2.313098 7 6 0 2.319082 0.772483 -0.476520 8 1 0 1.953904 1.138928 -1.458366 9 1 0 3.366008 1.135331 -0.394789 10 6 0 2.319430 -0.770591 -0.477693 11 1 0 1.953874 -1.135719 -1.459894 12 1 0 3.366564 -1.133079 -0.397092 13 1 0 1.513113 -2.509654 0.586028 14 1 0 1.510930 2.509559 0.589056 15 6 0 -1.120637 -0.672190 -1.366001 16 1 0 -0.653192 -1.448843 -1.929321 17 6 0 -1.120973 0.673239 -1.365336 18 1 0 -0.653913 1.450681 -1.927886 19 8 0 -1.955074 -1.167077 -0.351696 20 8 0 -1.955660 1.166705 -0.350542 21 6 0 -2.477736 -0.000664 0.350508 22 1 0 -3.570304 -0.000890 0.254017 23 1 0 -2.071932 -0.001069 1.371068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341188 0.000000 3 C 2.439966 2.841967 0.000000 4 C 1.461892 2.439965 1.341187 0.000000 5 H 1.087734 2.127742 3.390269 2.183293 0.000000 6 H 2.183291 3.390269 2.127744 1.087734 2.451343 7 C 2.502197 1.499761 2.575781 2.918355 3.500170 8 H 3.223271 2.131265 3.317819 3.703443 4.138295 9 H 3.210919 2.128482 3.313007 3.691263 4.125796 10 C 2.918358 2.575782 1.499761 2.502200 4.004225 11 H 3.703024 3.317450 2.131235 3.223015 4.764255 12 H 3.691697 3.313380 2.128514 3.211185 4.752501 13 H 3.443949 3.930635 1.088783 2.126789 4.302223 14 H 2.126789 1.088784 3.930635 3.443949 2.491043 15 C 3.768418 3.897831 3.372245 3.497995 4.362981 16 H 4.354464 4.398520 3.332927 3.837185 5.097050 17 C 3.497918 3.371964 3.898259 3.768841 3.967283 18 H 3.837368 3.332888 4.398894 4.354953 4.344667 19 O 3.864177 4.429715 3.604713 3.394522 4.208693 20 O 3.394473 3.604318 4.430321 3.864820 3.463437 21 C 3.591127 4.241157 4.241757 3.591566 3.581674 22 H 4.643439 5.287149 5.287721 4.643847 4.514840 23 H 2.999534 3.928739 3.929428 3.000063 2.794371 6 7 8 9 10 6 H 0.000000 7 C 4.004222 0.000000 8 H 4.764755 1.109802 0.000000 9 H 4.751986 1.111033 1.767837 0.000000 10 C 3.500173 1.543074 2.177520 2.175945 0.000000 11 H 4.138072 2.177529 2.274648 2.878582 1.109806 12 H 4.126032 2.175935 2.878182 2.268411 1.111028 13 H 2.491045 3.542742 4.205473 4.204894 2.192257 14 H 4.302223 2.192259 2.503357 2.509536 3.542741 15 C 3.967553 3.835351 3.569521 4.933595 3.554270 16 H 4.344587 3.984888 3.703419 5.018637 3.376942 17 C 4.363648 3.554408 3.111332 4.613945 3.835222 18 H 5.097755 3.377146 2.668023 4.313884 3.984706 19 O 3.463741 4.695304 4.671455 5.798004 4.294702 20 O 4.209704 4.294729 4.063587 5.321945 4.695283 21 C 3.582533 4.928609 4.920379 5.999608 4.928642 22 H 4.515667 5.984701 5.894770 7.058638 5.984714 23 H 2.795434 4.826279 5.051005 5.829309 4.826401 11 12 13 14 15 11 H 0.000000 12 H 1.767837 0.000000 13 H 2.503551 2.509336 0.000000 14 H 4.205051 4.205316 5.019215 0.000000 15 C 3.110674 4.613695 3.758102 4.568470 0.000000 16 H 2.667434 4.313453 3.484994 5.166682 1.067251 17 C 3.568747 4.933383 4.569140 3.757477 1.345429 18 H 3.702572 5.018305 5.167207 3.484647 2.245023 19 O 4.063123 5.321941 3.835383 5.139635 1.403572 20 O 4.670790 5.798038 5.140542 3.834494 2.260521 21 C 4.919866 5.999760 4.719892 4.718854 2.288901 22 H 5.894224 7.058749 5.678491 5.677459 3.012635 23 H 5.050634 5.829673 4.445429 4.444288 2.974376 16 17 18 19 20 16 H 0.000000 17 C 2.245024 0.000000 18 H 2.899525 1.067251 0.000000 19 O 2.064750 2.260520 3.321152 0.000000 20 O 3.321153 1.403573 2.064752 2.333782 0.000000 21 C 3.259418 2.288902 3.259419 1.458350 1.458350 22 H 3.920851 3.012636 3.920854 2.082269 2.082269 23 H 3.873170 2.974377 3.873171 2.083542 2.083545 21 22 23 21 C 0.000000 22 H 1.096820 0.000000 23 H 1.098281 1.868936 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7516940 0.8066475 0.7795364 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2150305625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000368 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559049485832E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.45D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.02D-07 Max=3.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.40D-08 Max=6.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-09 Max=2.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000277657 -0.000000002 0.000141257 2 6 0.000264286 0.000000351 0.000129903 3 6 0.000264563 -0.000000244 0.000130080 4 6 0.000278122 0.000000126 0.000141616 5 1 0.000025311 -0.000000098 0.000012996 6 1 0.000025436 0.000000120 0.000013071 7 6 0.000218206 0.000000523 0.000096767 8 1 0.000015008 -0.000000321 0.000010381 9 1 0.000017549 -0.000000071 0.000003706 10 6 0.000216889 -0.000000525 0.000095810 11 1 0.000014648 0.000000500 0.000010448 12 1 0.000017308 -0.000000043 0.000003349 13 1 0.000023474 0.000000161 0.000011840 14 1 0.000023397 -0.000000142 0.000011783 15 6 -0.000370478 -0.000000233 -0.000201065 16 1 -0.000037942 0.000001106 -0.000019858 17 6 -0.000370333 0.000000091 -0.000200981 18 1 -0.000037906 -0.000001111 -0.000019849 19 8 -0.000348443 0.000004696 -0.000159488 20 8 -0.000348105 -0.000004829 -0.000159341 21 6 -0.000158676 -0.000000050 -0.000045214 22 1 -0.000005688 -0.000000001 0.000010000 23 1 -0.000004285 -0.000000004 -0.000017213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370478 RMS 0.000129972 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 64 Maximum DWI gradient std dev = 0.006659013 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.31362 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842536 0.730029 1.540810 2 6 0 1.519386 1.420921 0.611668 3 6 0 1.520581 -1.421035 0.609924 4 6 0 0.843230 -0.731854 1.539970 5 1 0 0.266539 1.223970 2.320173 6 1 0 0.267832 -1.227233 2.318864 7 6 0 2.327037 0.772481 -0.472977 8 1 0 1.959997 1.138867 -1.454188 9 1 0 3.374063 1.135380 -0.393056 10 6 0 2.327328 -0.770587 -0.474192 11 1 0 1.959762 -1.135578 -1.455732 12 1 0 3.374543 -1.133204 -0.395549 13 1 0 1.523220 -2.509657 0.591126 14 1 0 1.520993 2.509566 0.594118 15 6 0 -1.133970 -0.672196 -1.373425 16 1 0 -0.668810 -1.448810 -1.938715 17 6 0 -1.134299 0.673240 -1.372756 18 1 0 -0.669514 1.450642 -1.937270 19 8 0 -1.964553 -1.167072 -0.355993 20 8 0 -1.965128 1.166696 -0.354834 21 6 0 -2.483616 -0.000666 0.348927 22 1 0 -3.576655 -0.000890 0.258096 23 1 0 -2.072418 -0.001072 1.367358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341179 0.000000 3 C 2.439953 2.841956 0.000000 4 C 1.461884 2.439953 1.341178 0.000000 5 H 1.087730 2.127770 3.390225 2.183240 0.000000 6 H 2.183238 3.390224 2.127771 1.087731 2.451203 7 C 2.502176 1.499743 2.575765 2.918333 3.500169 8 H 3.222713 2.131069 3.317642 3.702938 4.137735 9 H 3.211351 2.128575 3.313100 3.691649 4.126278 10 C 2.918337 2.575766 1.499744 2.502178 4.004196 11 H 3.702424 3.317191 2.131033 3.222401 4.763605 12 H 3.692178 3.313555 2.128614 3.211675 4.753010 13 H 3.443951 3.930634 1.088788 2.126800 4.302188 14 H 2.126800 1.088788 3.930633 3.443951 2.491120 15 C 3.790195 3.919442 3.397216 3.521470 4.381728 16 H 4.374769 4.419051 3.360025 3.860252 5.114368 17 C 3.521359 3.396912 3.919872 3.790632 3.987904 18 H 3.860391 3.359948 4.419417 4.375258 4.365020 19 O 3.882860 4.446560 3.625417 3.415807 4.225721 20 O 3.415717 3.624996 4.447165 3.883511 3.484148 21 C 3.608018 4.256051 4.256661 3.608480 3.598458 22 H 4.659275 5.302470 5.303056 4.659710 4.530186 23 H 3.010241 3.936265 3.936958 3.010787 2.807010 6 7 8 9 10 6 H 0.000000 7 C 4.004193 0.000000 8 H 4.764218 1.109834 0.000000 9 H 4.752381 1.111012 1.767936 0.000000 10 C 3.500173 1.543069 2.177462 2.175994 0.000000 11 H 4.137463 2.177473 2.274446 2.878677 1.109839 12 H 4.126564 2.175983 2.878188 2.268586 1.111006 13 H 2.491122 3.542721 4.205451 4.204823 2.192227 14 H 4.302189 2.192228 2.503418 2.509337 3.542721 15 C 3.988247 3.857003 3.585959 4.954878 3.577553 16 H 4.365017 4.007197 3.720412 5.041025 3.403183 17 C 4.382446 3.577751 3.130193 4.636671 3.856801 18 H 5.115106 3.403436 2.691635 4.339874 4.006933 19 O 3.484541 4.710976 4.682465 5.814076 4.311776 20 O 4.226780 4.311850 4.076268 5.339420 4.710891 21 C 3.599388 4.941222 4.929042 6.012782 4.941203 22 H 4.531089 5.998846 5.906393 7.073018 5.998807 23 H 2.808132 4.831193 5.051826 5.835644 4.831275 11 12 13 14 15 11 H 0.000000 12 H 1.767936 0.000000 13 H 2.503655 2.509093 0.000000 14 H 4.204935 4.205337 5.019225 0.000000 15 C 3.129325 4.636319 3.781056 4.587337 0.000000 16 H 2.690869 4.339317 3.511480 5.184518 1.067266 17 C 3.584958 4.954577 4.588037 3.780379 1.345436 18 H 3.719342 5.040591 5.185059 3.511064 2.245012 19 O 4.075618 5.339349 3.855403 5.154552 1.403545 20 O 4.681581 5.814059 5.155482 3.854458 2.260503 21 C 4.928329 6.012896 4.733755 4.732682 2.288885 22 H 5.905644 7.073085 5.693290 5.692215 3.013175 23 H 5.051278 5.836004 4.452432 4.451270 2.973715 16 17 18 19 20 16 H 0.000000 17 C 2.245013 0.000000 18 H 2.899452 1.067265 0.000000 19 O 2.064784 2.260503 3.321142 0.000000 20 O 3.321143 1.403546 2.064787 2.333768 0.000000 21 C 3.259440 2.288886 3.259442 1.458370 1.458370 22 H 3.921481 3.013176 3.921485 2.082297 2.082296 23 H 3.872490 2.973716 3.872490 2.083537 2.083540 21 22 23 21 C 0.000000 22 H 1.096806 0.000000 23 H 1.098311 1.869008 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7489864 0.7994132 0.7733099 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.7101662723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000364 0.000000 0.000175 Rot= 1.000000 0.000000 -0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559798973230E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.14D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.44D-06 Max=1.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.98D-07 Max=3.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.31D-08 Max=6.10D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.24D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.41D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000237110 0.000000048 0.000120116 2 6 0.000225274 0.000000313 0.000110082 3 6 0.000225770 -0.000000203 0.000110383 4 6 0.000237784 0.000000076 0.000120625 5 1 0.000021552 -0.000000061 0.000010969 6 1 0.000021723 0.000000087 0.000011068 7 6 0.000188063 0.000000468 0.000083421 8 1 0.000013367 -0.000000229 0.000008874 9 1 0.000015095 -0.000000109 0.000003494 10 6 0.000186419 -0.000000499 0.000082215 11 1 0.000012908 0.000000460 0.000008976 12 1 0.000014778 -0.000000033 0.000003034 13 1 0.000019946 0.000000147 0.000009990 14 1 0.000019826 -0.000000121 0.000009904 15 6 -0.000318509 -0.000000253 -0.000171155 16 1 -0.000032937 0.000001134 -0.000016636 17 6 -0.000318325 0.000000100 -0.000171048 18 1 -0.000032897 -0.000001137 -0.000016625 19 8 -0.000295967 0.000004456 -0.000135065 20 8 -0.000295580 -0.000004590 -0.000134888 21 6 -0.000136649 -0.000000048 -0.000040419 22 1 -0.000004232 0.000000003 0.000008024 23 1 -0.000004519 -0.000000008 -0.000015336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318509 RMS 0.000111048 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 16 Maximum DWI gradient std dev = 0.007284714 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.57151 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852569 0.730029 1.545839 2 6 0 1.528905 1.420918 0.616333 3 6 0 1.530126 -1.421028 0.614612 4 6 0 0.853300 -0.731847 1.545028 5 1 0 0.277351 1.223907 2.325813 6 1 0 0.278748 -1.227162 2.324581 7 6 0 2.335073 0.772481 -0.469394 8 1 0 1.966334 1.138835 -1.450014 9 1 0 3.382196 1.135403 -0.391128 10 6 0 2.335276 -0.770583 -0.470672 11 1 0 1.965782 -1.135425 -1.451579 12 1 0 3.382560 -1.133342 -0.393914 13 1 0 1.533273 -2.509659 0.596163 14 1 0 1.530966 2.509572 0.599092 15 6 0 -1.147364 -0.672203 -1.380856 16 1 0 -0.684544 -1.448781 -1.948140 17 6 0 -1.147684 0.673240 -1.380183 18 1 0 -0.685223 1.450605 -1.946681 19 8 0 -1.973983 -1.167068 -0.360233 20 8 0 -1.974544 1.166688 -0.359066 21 6 0 -2.489536 -0.000668 0.347308 22 1 0 -3.583005 -0.000888 0.261975 23 1 0 -2.073121 -0.001078 1.363646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341171 0.000000 3 C 2.439942 2.841947 0.000000 4 C 1.461876 2.439941 1.341171 0.000000 5 H 1.087727 2.127797 3.390182 2.183189 0.000000 6 H 2.183187 3.390182 2.127799 1.087727 2.451070 7 C 2.502157 1.499728 2.575750 2.918313 3.500170 8 H 3.222225 2.130894 3.317507 3.702509 4.137242 9 H 3.211726 2.128658 3.313157 3.691969 4.126701 10 C 2.918318 2.575751 1.499729 2.502160 4.004170 11 H 3.701848 3.316928 2.130847 3.221824 4.762976 12 H 3.692648 3.313742 2.128708 3.212141 4.753510 13 H 3.443955 3.930631 1.088792 2.126811 4.302156 14 H 2.126811 1.088793 3.930631 3.443955 2.491195 15 C 3.812025 3.941108 3.422220 3.544999 4.400505 16 H 4.395204 4.439713 3.387215 3.883450 5.131781 17 C 3.544833 3.421875 3.941552 3.812488 4.008536 18 H 3.883520 3.387076 4.440075 4.395700 4.385447 19 O 3.901472 4.463359 3.646039 3.437000 4.242653 20 O 3.436845 3.645571 4.463971 3.902142 3.504694 21 C 3.624922 4.270965 4.271599 3.625425 3.615208 22 H 4.675133 5.317774 5.318389 4.675611 4.545536 23 H 3.021154 3.944000 3.944705 3.021732 2.819764 6 7 8 9 10 6 H 0.000000 7 C 4.004166 0.000000 8 H 4.763766 1.109865 0.000000 9 H 4.752703 1.110992 1.768026 0.000000 10 C 3.500174 1.543064 2.177408 2.176040 0.000000 11 H 4.136894 2.177422 2.274260 2.878793 1.109871 12 H 4.127065 2.176025 2.878165 2.268747 1.110986 13 H 2.491197 3.542702 4.205459 4.204728 2.192198 14 H 4.302156 2.192200 2.503458 2.509169 3.542701 15 C 4.008996 3.878820 3.602743 4.976336 3.600958 16 H 4.385566 4.029737 3.737785 5.063662 3.429603 17 C 4.401308 3.601248 3.149408 4.659575 3.878511 18 H 5.132578 3.429930 2.715628 4.366119 4.029354 19 O 3.505230 4.726704 4.693710 5.830179 4.328870 20 O 4.243797 4.329016 4.089189 5.356928 4.726524 21 C 3.616254 4.953949 4.937976 6.026042 4.953854 22 H 4.546563 6.013040 5.918196 7.087435 6.012925 23 H 2.820987 4.836383 5.053047 5.842200 4.836406 11 12 13 14 15 11 H 0.000000 12 H 1.768027 0.000000 13 H 2.503763 2.508857 0.000000 14 H 4.204798 4.205388 5.019233 0.000000 15 C 3.148215 4.659068 3.804033 4.606228 0.000000 16 H 2.714589 4.365370 3.538029 5.202445 1.067280 17 C 3.601394 4.975900 4.606986 3.803263 1.345443 18 H 3.736376 5.063075 5.203025 3.537494 2.245004 19 O 4.088250 5.356755 3.875318 5.169396 1.403518 20 O 4.692492 5.830088 5.170375 3.874275 2.260487 21 C 4.936955 6.026099 4.747626 4.746486 2.288872 22 H 5.917135 7.087436 5.708058 5.706904 3.013620 23 H 5.052224 5.842559 4.459606 4.458402 2.973168 16 17 18 19 20 16 H 0.000000 17 C 2.245005 0.000000 18 H 2.899387 1.067280 0.000000 19 O 2.064816 2.260487 3.321134 0.000000 20 O 3.321135 1.403519 2.064819 2.333757 0.000000 21 C 3.259464 2.288873 3.259466 1.458389 1.458390 22 H 3.922000 3.013622 3.922006 2.082324 2.082323 23 H 3.871939 2.973168 3.871938 2.083535 2.083538 21 22 23 21 C 0.000000 22 H 1.096794 0.000000 23 H 1.098337 1.869072 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7463518 0.7922603 0.7671252 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.2088593491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000362 0.000000 0.000171 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560437119386E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.12D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=9.90D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.43D-06 Max=1.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.94D-07 Max=3.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.23D-08 Max=6.04D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000200136 0.000000085 0.000100842 2 6 0.000190197 0.000000298 0.000092398 3 6 0.000191004 -0.000000175 0.000092874 4 6 0.000201112 0.000000045 0.000101572 5 1 0.000018094 -0.000000026 0.000009118 6 1 0.000018340 0.000000059 0.000009255 7 6 0.000161217 0.000000394 0.000071698 8 1 0.000011907 -0.000000131 0.000007504 9 1 0.000012948 -0.000000146 0.000003345 10 6 0.000159044 -0.000000471 0.000070100 11 1 0.000011295 0.000000441 0.000007661 12 1 0.000012510 -0.000000039 0.000002724 13 1 0.000016815 0.000000133 0.000008368 14 1 0.000016630 -0.000000098 0.000008241 15 6 -0.000272087 -0.000000276 -0.000144593 16 1 -0.000028496 0.000001181 -0.000013758 17 6 -0.000271869 0.000000108 -0.000144454 18 1 -0.000028449 -0.000001178 -0.000013750 19 8 -0.000248959 0.000004319 -0.000113451 20 8 -0.000248486 -0.000004463 -0.000113231 21 6 -0.000115689 -0.000000052 -0.000035232 22 1 -0.000002740 0.000000004 0.000006508 23 1 -0.000004473 -0.000000012 -0.000013740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272087 RMS 0.000094060 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 96 Maximum DWI gradient std dev = 0.008178966 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.82939 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.862536 0.730030 1.550803 2 6 0 1.538382 1.420917 0.620948 3 6 0 1.539656 -1.421020 0.619268 4 6 0 0.863333 -0.731839 1.550041 5 1 0 0.288021 1.223848 2.331327 6 1 0 0.289596 -1.227094 2.330228 7 6 0 2.343222 0.772481 -0.465745 8 1 0 1.973003 1.138848 -1.445834 9 1 0 3.390441 1.135382 -0.388922 10 6 0 2.343283 -0.770578 -0.467127 11 1 0 1.971928 -1.135242 -1.447432 12 1 0 3.390618 -1.133511 -0.392194 13 1 0 1.543284 -2.509659 0.601149 14 1 0 1.540832 2.509578 0.603967 15 6 0 -1.160845 -0.672211 -1.388315 16 1 0 -0.700439 -1.448758 -1.957632 17 6 0 -1.161152 0.673239 -1.387633 18 1 0 -0.701084 1.450570 -1.956151 19 8 0 -1.983357 -1.167067 -0.364410 20 8 0 -1.983898 1.166680 -0.363232 21 6 0 -2.495444 -0.000671 0.345688 22 1 0 -3.589313 -0.000883 0.265753 23 1 0 -2.073931 -0.001087 1.359947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341164 0.000000 3 C 2.439931 2.841937 0.000000 4 C 1.461870 2.439931 1.341164 0.000000 5 H 1.087723 2.127824 3.390142 2.183141 0.000000 6 H 2.183139 3.390142 2.127826 1.087724 2.450942 7 C 2.502139 1.499713 2.575736 2.918295 3.500171 8 H 3.221816 2.130739 3.317432 3.702176 4.136827 9 H 3.212031 2.128729 3.313162 3.692204 4.127056 10 C 2.918300 2.575737 1.499715 2.502143 4.004146 11 H 3.701270 3.316641 2.130675 3.221267 4.762339 12 H 3.693131 3.313960 2.128797 3.212598 4.754031 13 H 3.443958 3.930629 1.088796 2.126822 4.302125 14 H 2.126822 1.088796 3.930627 3.443958 2.491266 15 C 3.833897 3.962846 3.447290 3.568584 4.419275 16 H 4.415781 4.460541 3.414558 3.906805 5.149276 17 C 3.568325 3.446869 3.963323 3.834412 4.029137 18 H 3.906765 3.414313 4.460911 4.416299 4.405928 19 O 3.919965 4.480094 3.666570 3.458062 4.259417 20 O 3.457800 3.666021 4.480728 3.920678 3.524987 21 C 3.641738 4.285842 4.286522 3.642315 3.631789 22 H 4.690901 5.333005 5.333675 4.691455 4.560733 23 H 3.032128 3.951838 3.952572 3.032764 2.832467 6 7 8 9 10 6 H 0.000000 7 C 4.004141 0.000000 8 H 4.763422 1.109892 0.000000 9 H 4.752926 1.110975 1.768108 0.000000 10 C 3.500176 1.543060 2.177357 2.176084 0.000000 11 H 4.136350 2.177378 2.274091 2.878950 1.109902 12 H 4.127551 2.176064 2.878091 2.268895 1.110966 13 H 2.491269 3.542684 4.205521 4.204587 2.192171 14 H 4.302125 2.192173 2.503469 2.509043 3.542682 15 C 4.029794 3.900866 3.619978 4.998037 3.624524 16 H 4.406251 4.052592 3.755653 5.086642 3.456266 17 C 4.420230 3.624964 3.169085 4.682734 3.900385 18 H 5.150183 3.456720 2.740133 4.392735 4.052019 19 O 3.525762 4.742510 4.705263 5.846330 4.345983 20 O 4.260711 4.346248 4.102422 5.374491 4.742179 21 C 3.633038 4.966778 4.947229 6.039364 4.966559 22 H 4.561972 6.027284 5.930251 7.101877 6.027043 23 H 2.833866 4.841777 5.054655 5.848886 4.841704 11 12 13 14 15 11 H 0.000000 12 H 1.768110 0.000000 13 H 2.503886 2.508616 0.000000 14 H 4.204616 4.205489 5.019238 0.000000 15 C 3.167358 4.681973 3.827074 4.625151 0.000000 16 H 2.738639 4.391665 3.564711 5.220489 1.067295 17 C 3.618061 4.997385 4.626021 3.826138 1.345450 18 H 3.753693 5.085810 5.221148 3.563971 2.244998 19 O 4.101004 5.374152 3.895132 5.184147 1.403492 20 O 4.703498 5.846122 5.185221 3.893915 2.260472 21 C 4.945700 6.039331 4.761471 4.760208 2.288862 22 H 5.928674 7.101773 5.722762 5.721467 3.013981 23 H 5.053381 5.849246 4.466873 4.465586 2.972723 16 17 18 19 20 16 H 0.000000 17 C 2.245000 0.000000 18 H 2.899328 1.067295 0.000000 19 O 2.064845 2.260472 3.321128 0.000000 20 O 3.321128 1.403493 2.064848 2.333747 0.000000 21 C 3.259491 2.288863 3.259493 1.458407 1.458408 22 H 3.922419 3.013983 3.922429 2.082351 2.082350 23 H 3.871506 2.972723 3.871502 2.083535 2.083539 21 22 23 21 C 0.000000 22 H 1.096786 0.000000 23 H 1.098360 1.869129 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7437890 0.7851917 0.7609860 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7113425063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000361 0.000000 0.000169 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560975511136E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.09D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=9.73D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.42D-06 Max=1.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.90D-07 Max=3.61D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.14D-08 Max=5.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.32D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166531 0.000000109 0.000083341 2 6 0.000158739 0.000000305 0.000076665 3 6 0.000160028 -0.000000162 0.000077410 4 6 0.000167996 0.000000039 0.000084433 5 1 0.000014922 0.000000009 0.000007436 6 1 0.000015285 0.000000038 0.000007632 7 6 0.000137475 0.000000293 0.000061501 8 1 0.000010639 -0.000000012 0.000006250 9 1 0.000011099 -0.000000191 0.000003276 10 6 0.000134413 -0.000000445 0.000059243 11 1 0.000009771 0.000000456 0.000006501 12 1 0.000010458 -0.000000067 0.000002386 13 1 0.000014056 0.000000123 0.000006960 14 1 0.000013774 -0.000000072 0.000006768 15 6 -0.000230834 -0.000000308 -0.000121061 16 1 -0.000024590 0.000001254 -0.000011185 17 6 -0.000230568 0.000000112 -0.000120885 18 1 -0.000024529 -0.000001242 -0.000011175 19 8 -0.000206953 0.000004288 -0.000094412 20 8 -0.000206351 -0.000004453 -0.000094116 21 6 -0.000095921 -0.000000062 -0.000029903 22 1 -0.000001207 0.000000007 0.000005359 23 1 -0.000004233 -0.000000019 -0.000012426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230834 RMS 0.000078873 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 24 Maximum DWI gradient std dev = 0.009472064 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 11.08727 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.872385 0.730033 1.555665 2 6 0 1.547799 1.420917 0.625502 3 6 0 1.549173 -1.421010 0.623899 4 6 0 0.873303 -0.731830 1.554994 5 1 0 0.298452 1.223796 2.336647 6 1 0 0.300350 -1.227026 2.335789 7 6 0 2.351534 0.772482 -0.461992 8 1 0 1.980152 1.138944 -1.441634 9 1 0 3.398854 1.135280 -0.386297 10 6 0 2.351344 -0.770573 -0.463556 11 1 0 1.978147 -1.134990 -1.443286 12 1 0 3.398702 -1.133748 -0.390434 13 1 0 1.553279 -2.509657 0.606109 14 1 0 1.550555 2.509584 0.608719 15 6 0 -1.174446 -0.672221 -1.395830 16 1 0 -0.716561 -1.448739 -1.967243 17 6 0 -1.174732 0.673236 -1.395135 18 1 0 -0.717150 1.450536 -1.965728 19 8 0 -1.992663 -1.167067 -0.368519 20 8 0 -1.993171 1.166672 -0.367322 21 6 0 -2.501279 -0.000675 0.344111 22 1 0 -3.595521 -0.000873 0.269552 23 1 0 -2.074713 -0.001104 1.356278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341159 0.000000 3 C 2.439922 2.841928 0.000000 4 C 1.461864 2.439922 1.341159 0.000000 5 H 1.087720 2.127849 3.390105 2.183096 0.000000 6 H 2.183094 3.390105 2.127852 1.087720 2.450823 7 C 2.502123 1.499699 2.575723 2.918279 3.500173 8 H 3.221514 2.130607 3.317459 3.701984 4.136510 9 H 3.212240 2.128786 3.313071 3.692305 4.127318 10 C 2.918285 2.575725 1.499701 2.502128 4.004124 11 H 3.700639 3.316284 2.130512 3.220699 4.761632 12 H 3.693678 3.314254 2.128885 3.213078 4.754633 13 H 3.443961 3.930625 1.088800 2.126833 4.302096 14 H 2.126833 1.088800 3.930624 3.443961 2.491334 15 C 3.855795 3.984674 3.472476 3.592241 4.437983 16 H 4.436517 4.481582 3.442141 3.930367 5.166833 17 C 3.591815 3.471912 3.985225 3.856413 4.049640 18 H 3.930134 3.441706 4.481982 4.437087 4.426430 19 O 3.938271 4.496733 3.687001 3.478950 4.275904 20 O 3.478498 3.686301 4.497423 3.939072 3.544890 21 C 3.658334 4.300597 4.301371 3.659048 3.648016 22 H 4.706431 5.348077 5.348852 4.707128 4.575557 23 H 3.042976 3.959643 3.960437 3.043723 2.844893 6 7 8 9 10 6 H 0.000000 7 C 4.004118 0.000000 8 H 4.763241 1.109917 0.000000 9 H 4.752996 1.110960 1.768182 0.000000 10 C 3.500179 1.543056 2.177309 2.176126 0.000000 11 H 4.135804 2.177339 2.273935 2.879195 1.109931 12 H 4.128048 2.176096 2.877922 2.269032 1.110947 13 H 2.491338 3.542667 4.205681 4.204353 2.192145 14 H 4.302097 2.192148 2.503428 2.508979 3.542664 15 C 4.050656 3.923232 3.637842 5.020089 3.648287 16 H 4.427115 4.075882 3.774206 5.110107 3.483250 17 C 4.439218 3.648994 3.189410 4.706265 3.922453 18 H 5.167948 3.483934 2.765357 4.419895 4.074985 19 O 3.546094 4.758428 4.717257 5.862557 4.363099 20 O 4.277480 4.363578 4.116092 5.392150 4.757835 21 C 3.649636 4.979695 4.956897 6.052723 4.979259 22 H 4.577182 6.041580 5.942681 7.116338 6.041116 23 H 2.846621 4.847288 5.056673 5.855585 4.847046 11 12 13 14 15 11 H 0.000000 12 H 1.768185 0.000000 13 H 2.504045 2.508348 0.000000 14 H 4.204340 4.205689 5.019242 0.000000 15 C 3.186730 4.705052 3.850249 4.644106 0.000000 16 H 2.763046 4.418251 3.591638 5.238675 1.067311 17 C 3.634920 5.019055 4.645194 3.848998 1.345457 18 H 3.771275 5.108846 5.239496 3.590521 2.244994 19 O 4.113816 5.391513 3.914863 5.198764 1.403467 20 O 4.714522 5.862147 5.200026 3.913319 2.260457 21 C 4.954464 6.052536 4.775257 4.773758 2.288854 22 H 5.940185 7.116048 5.737369 5.735811 3.014268 23 H 5.054595 5.855951 4.474139 4.472691 2.972369 16 17 18 19 20 16 H 0.000000 17 C 2.244996 0.000000 18 H 2.899276 1.067311 0.000000 19 O 2.064871 2.260458 3.321123 0.000000 20 O 3.321123 1.403468 2.064875 2.333740 0.000000 21 C 3.259519 2.288856 3.259522 1.458425 1.458427 22 H 3.922751 3.014270 3.922765 2.082378 2.082377 23 H 3.871177 2.972369 3.871170 2.083538 2.083542 21 22 23 21 C 0.000000 22 H 1.096779 0.000000 23 H 1.098381 1.869179 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7412969 0.7782112 0.7548975 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.2179456038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000360 0.000000 0.000167 Rot= 1.000000 -0.000001 -0.000027 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561424935396E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.07D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.41D-06 Max=1.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.87D-07 Max=3.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.06D-08 Max=5.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=2.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000136070 0.000000127 0.000067492 2 6 0.000130530 0.000000343 0.000062669 3 6 0.000132659 -0.000000154 0.000063885 4 6 0.000138378 0.000000061 0.000069220 5 1 0.000011998 0.000000043 0.000005905 6 1 0.000012572 0.000000027 0.000006208 7 6 0.000116773 0.000000151 0.000052820 8 1 0.000009606 0.000000150 0.000005097 9 1 0.000009556 -0.000000265 0.000003332 10 6 0.000112086 -0.000000434 0.000049368 11 1 0.000008276 0.000000534 0.000005510 12 1 0.000008548 -0.000000128 0.000001960 13 1 0.000011663 0.000000120 0.000005760 14 1 0.000011206 -0.000000044 0.000005453 15 6 -0.000194413 -0.000000352 -0.000100286 16 1 -0.000021194 0.000001367 -0.000008862 17 6 -0.000194058 0.000000112 -0.000100025 18 1 -0.000021115 -0.000001336 -0.000008857 19 8 -0.000169541 0.000004377 -0.000077754 20 8 -0.000168715 -0.000004590 -0.000077341 21 6 -0.000077404 -0.000000090 -0.000024642 22 1 0.000000392 0.000000008 0.000004505 23 1 -0.000003873 -0.000000027 -0.000011418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194413 RMS 0.000065363 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 34 Maximum DWI gradient std dev = 0.011395891 at pt 288 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 11.34515 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.882030 0.730042 1.560367 2 6 0 1.557112 1.420920 0.629966 3 6 0 1.558692 -1.420998 0.628524 4 6 0 0.883192 -0.731816 1.559879 5 1 0 0.308472 1.223754 2.341652 6 1 0 0.311018 -1.226957 2.341275 7 6 0 2.360101 0.772485 -0.458060 8 1 0 1.988090 1.139211 -1.437388 9 1 0 3.407548 1.135008 -0.382959 10 6 0 2.359420 -0.770567 -0.459981 11 1 0 1.984250 -1.134579 -1.439143 12 1 0 3.406751 -1.134144 -0.388805 13 1 0 1.563326 -2.509652 0.611099 14 1 0 1.560045 2.509591 0.613285 15 6 0 -1.188213 -0.672234 -1.403442 16 1 0 -0.733004 -1.448729 -1.977049 17 6 0 -1.188463 0.673230 -1.402723 18 1 0 -0.733494 1.450501 -1.975470 19 8 0 -2.001879 -1.167072 -0.372551 20 8 0 -2.002333 1.166661 -0.371319 21 6 0 -2.506950 -0.000682 0.342635 22 1 0 -3.601546 -0.000856 0.273524 23 1 0 -2.075287 -0.001135 1.352659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341154 0.000000 3 C 2.439913 2.841918 0.000000 4 C 1.461859 2.439914 1.341154 0.000000 5 H 1.087716 2.127873 3.390070 2.183055 0.000000 6 H 2.183052 3.390071 2.127877 1.087717 2.450712 7 C 2.502108 1.499686 2.575711 2.918263 3.500173 8 H 3.221385 2.130506 3.317687 3.702047 4.136351 9 H 3.212282 2.128820 3.312783 3.692157 4.127426 10 C 2.918273 2.575712 1.499690 2.502116 4.004104 11 H 3.699833 3.315755 2.130348 3.220043 4.760712 12 H 3.694412 3.314726 2.128982 3.213656 4.755461 13 H 3.443965 3.930622 1.088804 2.126844 4.302069 14 H 2.126844 1.088803 3.930619 3.443965 2.491398 15 C 3.877686 4.006601 3.497859 3.616011 4.456519 16 H 4.457431 4.502892 3.470108 3.954227 5.184401 17 C 3.615255 3.497005 4.007320 3.878520 4.069918 18 H 3.953622 3.469301 4.503377 4.458125 4.446869 19 O 3.956279 4.513220 3.707330 3.499624 4.291930 20 O 3.498799 3.706328 4.514041 3.957272 3.564167 21 C 3.674509 4.315103 4.316072 3.675501 3.663593 22 H 4.721507 5.362859 5.363850 4.722488 4.589669 23 H 3.053439 3.967222 3.968147 3.054413 2.856706 6 7 8 9 10 6 H 0.000000 7 C 4.004096 0.000000 8 H 4.763362 1.109939 0.000000 9 H 4.752770 1.110949 1.768247 0.000000 10 C 3.500183 1.543053 2.177260 2.176171 0.000000 11 H 4.135191 2.177310 2.273794 2.879640 1.109962 12 H 4.128622 2.176122 2.877546 2.269159 1.110927 13 H 2.491404 3.542651 4.206058 4.203909 2.192121 14 H 4.302070 2.192124 2.503283 2.509033 3.542646 15 C 4.071648 3.946073 3.656690 5.042670 3.672258 16 H 4.448268 4.099807 3.793813 5.134295 3.510624 17 C 4.458326 3.673492 3.210736 4.730377 3.944715 18 H 5.185950 3.511776 2.791676 4.447904 4.098288 19 O 3.566221 4.774522 4.729975 5.878909 4.380158 20 O 4.294085 4.381065 4.130463 5.409985 4.773426 21 C 3.665959 4.992704 4.967215 6.066100 4.991841 22 H 4.592066 6.055948 5.955754 7.130817 6.055047 23 H 2.859100 4.852820 5.059227 5.862138 4.852248 11 12 13 14 15 11 H 0.000000 12 H 1.768254 0.000000 13 H 2.504295 2.507996 0.000000 14 H 4.203854 4.206104 5.019245 0.000000 15 C 3.206175 4.728271 3.873686 4.663059 0.000000 16 H 2.787741 4.445116 3.619005 5.257015 1.067326 17 C 3.651795 5.040895 4.664607 3.871797 1.345464 18 H 3.788986 5.132205 5.258187 3.617133 2.244992 19 O 4.126487 5.408755 3.934562 5.213159 1.403443 20 O 4.725335 5.878112 5.214820 3.932359 2.260443 21 C 4.962996 6.065609 4.788962 4.786980 2.288850 22 H 5.951443 7.130165 5.751862 5.749766 3.014488 23 H 5.055560 5.862521 4.481303 4.479516 2.972097 16 17 18 19 20 16 H 0.000000 17 C 2.244995 0.000000 18 H 2.899230 1.067327 0.000000 19 O 2.064894 2.260444 3.321120 0.000000 20 O 3.321118 1.403443 2.064901 2.333734 0.000000 21 C 3.259549 2.288851 3.259554 1.458442 1.458445 22 H 3.923003 3.014493 3.923026 2.082405 2.082403 23 H 3.870943 2.972095 3.870930 2.083542 2.083548 21 22 23 21 C 0.000000 22 H 1.096775 0.000000 23 H 1.098399 1.869224 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7388727 0.7713263 0.7488682 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.7292132425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000361 0.000000 0.000166 Rot= 1.000000 -0.000001 -0.000025 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561795481305E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.05D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.38D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.41D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.83D-07 Max=3.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 37 RMS=5.98D-08 Max=5.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.19D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.11D-09 Max=2.32D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108354 0.000000144 0.000053073 2 6 0.000105138 0.000000406 0.000050131 3 6 0.000108872 -0.000000145 0.000052275 4 6 0.000112369 0.000000132 0.000056059 5 1 0.000009267 0.000000079 0.000004482 6 1 0.000010248 0.000000036 0.000005009 7 6 0.000099327 -0.000000069 0.000045836 8 1 0.000008953 0.000000396 0.000004058 9 1 0.000008322 -0.000000432 0.000003638 10 6 0.000091392 -0.000000471 0.000039990 11 1 0.000006684 0.000000764 0.000004770 12 1 0.000006610 -0.000000233 0.000001303 13 1 0.000009650 0.000000143 0.000004783 14 1 0.000008854 -0.000000005 0.000004247 15 6 -0.000162565 -0.000000427 -0.000081995 16 1 -0.000018303 0.000001543 -0.000006735 17 6 -0.000162028 0.000000101 -0.000081580 18 1 -0.000018191 -0.000001472 -0.000006743 19 8 -0.000136354 0.000004616 -0.000063377 20 8 -0.000135128 -0.000004927 -0.000062721 21 6 -0.000060134 -0.000000144 -0.000019624 22 1 0.000002120 0.000000010 0.000003885 23 1 -0.000003458 -0.000000046 -0.000010765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162565 RMS 0.000053427 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 46 Maximum DWI gradient std dev = 0.014389942 at pt 385 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 11.60302 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001296 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.636533 0.697421 1.451887 2 6 0 1.015043 1.352585 0.274639 3 6 0 1.016957 -1.352895 0.273562 4 6 0 0.637347 -0.699299 1.451170 5 1 0 0.186600 1.250365 2.271199 6 1 0 0.187871 -1.253539 2.269886 7 6 0 2.119239 0.772321 -0.577894 8 1 0 2.060021 1.158195 -1.612677 9 1 0 3.090173 1.138850 -0.182311 10 6 0 2.119979 -0.770469 -0.578867 11 1 0 2.060476 -1.155100 -1.614109 12 1 0 3.091540 -1.136571 -0.184409 13 1 0 0.873697 -2.429076 0.183351 14 1 0 0.871130 2.428856 0.185951 15 6 0 -0.571982 -0.706176 -0.948988 16 1 0 -0.271580 -1.406732 -1.706958 17 6 0 -0.571966 0.707226 -0.947905 18 1 0 -0.272606 1.408465 -1.705781 19 8 0 -1.711060 -1.163957 -0.249287 20 8 0 -1.711623 1.163724 -0.247927 21 6 0 -2.365337 -0.000560 0.323593 22 1 0 -3.410903 -0.000619 -0.009074 23 1 0 -2.199708 -0.001224 1.408908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399437 0.000000 3 C 2.395198 2.705481 0.000000 4 C 1.396721 2.395225 1.399305 0.000000 5 H 1.086028 2.164028 3.384820 2.162593 0.000000 6 H 2.162560 3.384835 2.163924 1.086051 2.503904 7 C 2.514764 1.510882 2.540973 2.911832 3.475765 8 H 3.410306 2.166040 3.309298 3.855054 4.313084 9 H 2.980909 2.135568 3.273352 3.473241 3.803010 10 C 2.911920 2.541006 1.510799 2.514819 3.993069 11 H 3.854839 3.308894 2.165953 3.410129 4.938955 12 H 3.473911 3.273906 2.135515 2.981507 4.490673 13 H 3.382369 3.785402 1.089416 2.157627 4.285965 14 H 2.157660 1.089466 3.785576 3.382423 2.491120 15 C 3.032293 2.873049 2.106561 2.687617 3.843579 16 H 3.902619 3.632623 2.363405 3.361604 4.805811 17 C 2.686926 2.104685 2.874153 3.032542 3.351574 18 H 3.361992 2.362886 3.633990 3.903463 4.006524 19 O 3.445274 3.746881 2.784088 2.936405 3.972771 20 O 2.936093 2.782706 3.748396 3.446077 3.155432 21 C 3.281989 3.641479 3.642970 3.282648 3.445340 22 H 4.359289 4.636880 4.638371 4.359908 4.439215 23 H 2.921338 3.667968 3.669191 2.921982 2.829220 6 7 8 9 10 6 H 0.000000 7 C 3.993011 0.000000 8 H 4.939201 1.105976 0.000000 9 H 4.490006 1.110650 1.762820 0.000000 10 C 3.475888 1.542790 2.189087 2.178079 0.000000 11 H 4.312975 2.189097 2.313296 2.893532 1.105987 12 H 3.803753 2.178089 2.893084 2.275422 1.110657 13 H 2.491159 3.518495 4.183491 4.216227 2.210243 14 H 4.285984 2.210281 2.502619 2.593046 3.518558 15 C 3.352333 3.092949 3.292993 4.171726 2.718047 16 H 4.006227 3.426233 3.467579 4.483962 2.719738 17 C 3.843974 2.717302 2.751845 3.766125 3.092950 18 H 4.806687 2.719877 2.347861 3.701613 3.426683 19 O 3.155978 4.304456 4.633819 5.325340 3.865271 20 O 3.973742 3.864916 4.010969 4.802309 4.304858 21 C 3.446286 4.639121 4.967459 5.596140 4.639532 22 H 4.440118 5.612794 5.817680 6.602454 5.613198 23 H 2.830214 4.816540 5.349722 5.640443 4.816917 11 12 13 14 15 11 H 0.000000 12 H 1.762804 0.000000 13 H 2.502462 2.593191 0.000000 14 H 4.183240 4.216593 4.857933 0.000000 15 C 2.752044 3.767123 2.518047 3.633055 0.000000 16 H 2.347429 3.701583 2.435183 4.427259 1.074959 17 C 3.292694 4.171785 3.634016 2.516379 1.413403 18 H 3.467498 4.484336 4.428267 2.434745 2.265849 19 O 4.010897 4.803116 2.910098 4.445834 1.413027 20 O 4.633802 5.325952 4.447257 2.908508 2.299304 21 C 4.967440 5.596972 4.050765 4.049163 2.309433 22 H 5.817641 6.603249 4.928715 4.927087 3.072576 23 H 5.349694 5.641363 4.103934 4.102555 2.950615 16 17 18 19 20 16 H 0.000000 17 C 2.266100 0.000000 18 H 2.815197 1.075048 0.000000 19 O 2.062971 2.299332 3.287534 0.000000 20 O 3.287816 1.413216 2.063009 2.327682 0.000000 21 C 3.237942 2.309512 3.237782 1.452502 1.452424 22 H 3.836054 3.072786 3.835784 2.073771 2.073716 23 H 3.924506 2.950596 3.924568 2.083347 2.083371 21 22 23 21 C 0.000000 22 H 1.097213 0.000000 23 H 1.097882 1.864851 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9575066 1.0843932 0.9967699 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.2993517486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= -0.012766 -0.000002 -0.007451 Rot= 0.999999 0.000008 0.001651 -0.000003 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736974274849E-02 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.71D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=7.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.69D-05 Max=5.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.59D-06 Max=7.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.56D-06 Max=1.93D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.30D-07 Max=6.07D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.21D-07 Max=1.15D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.81D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.11D-09 Max=1.85D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001380053 -0.005131015 0.003336083 2 6 -0.010139155 -0.002743877 -0.011316165 3 6 -0.010138352 0.002742993 -0.011318527 4 6 -0.001390380 0.005133985 0.003357627 5 1 0.000801642 0.000160999 0.000280891 6 1 0.000803214 -0.000159922 0.000282196 7 6 0.000689105 0.000107086 0.000141200 8 1 0.000223516 -0.000032409 -0.000025232 9 1 -0.000088383 0.000053471 0.000174375 10 6 0.000696765 -0.000106216 0.000137375 11 1 0.000223688 0.000033650 -0.000025231 12 1 -0.000087188 -0.000052150 0.000174473 13 1 -0.000007987 0.000071205 0.000068035 14 1 -0.000008774 -0.000075564 0.000067462 15 6 0.010708902 -0.007319474 0.009124179 16 1 -0.001150032 0.000728031 -0.000917710 17 6 0.010712026 0.007319858 0.009127668 18 1 -0.001151725 -0.000729039 -0.000908272 19 8 -0.000029264 0.000483077 -0.000688800 20 8 -0.000019588 -0.000483792 -0.000693001 21 6 0.000661178 -0.000000847 -0.000315855 22 1 0.000063308 0.000000005 -0.000045796 23 1 0.000007538 -0.000000055 -0.000016976 ------------------------------------------------------------------- Cartesian Forces: Max 0.011318527 RMS 0.003935991 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000016684 at pt 43 Maximum DWI gradient std dev = 0.027293384 at pt 31 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 0.25787 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.634979 0.691539 1.455651 2 6 0 1.003104 1.349289 0.261554 3 6 0 1.005014 -1.349596 0.260481 4 6 0 0.635786 -0.693417 1.454947 5 1 0 0.197697 1.253082 2.275743 6 1 0 0.198988 -1.256241 2.274448 7 6 0 2.120103 0.772450 -0.577708 8 1 0 2.063128 1.157657 -1.613213 9 1 0 3.089148 1.139611 -0.180014 10 6 0 2.120849 -0.770596 -0.578685 11 1 0 2.063592 -1.154550 -1.614650 12 1 0 3.090524 -1.137323 -0.182106 13 1 0 0.873901 -2.428613 0.184475 14 1 0 0.871339 2.428384 0.187080 15 6 0 -0.559532 -0.714351 -0.938153 16 1 0 -0.287013 -1.398963 -1.722574 17 6 0 -0.559516 0.715395 -0.937063 18 1 0 -0.288032 1.400719 -1.721338 19 8 0 -1.711130 -1.163546 -0.249886 20 8 0 -1.711687 1.163311 -0.248529 21 6 0 -2.364533 -0.000561 0.323215 22 1 0 -3.410080 -0.000618 -0.009706 23 1 0 -2.199604 -0.001223 1.408671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412097 0.000000 3 C 2.394074 2.698886 0.000000 4 C 1.384956 2.394109 1.411967 0.000000 5 H 1.085863 2.171380 3.389244 2.157426 0.000000 6 H 2.157398 3.389267 2.171281 1.085885 2.509324 7 C 2.519263 1.511553 2.539501 2.912671 3.474023 8 H 3.416841 2.162204 3.304036 3.857122 4.314269 9 H 2.983138 2.142552 3.276248 3.471610 3.795274 10 C 2.912759 2.539541 1.511466 2.519331 3.992686 11 H 3.856906 3.303633 2.162116 3.416680 4.940993 12 H 3.472274 3.276797 2.142497 2.983745 4.485923 13 H 3.377620 3.780896 1.089608 2.163724 4.287835 14 H 2.163740 1.089658 3.781057 3.377664 2.489507 15 C 3.022197 2.853022 2.070764 2.675098 3.843607 16 H 3.914254 3.626852 2.367336 3.383193 4.822326 17 C 2.674410 2.068885 2.854129 3.022451 3.344339 18 H 3.383511 2.366757 3.628196 3.915052 4.029192 19 O 3.443025 3.734029 2.769933 2.938621 3.982777 20 O 2.938306 2.768549 3.735540 3.443821 3.166348 21 C 3.280013 3.628618 3.630107 3.280668 3.456734 22 H 4.357620 4.622988 4.624478 4.358235 4.450966 23 H 2.918388 3.660204 3.661424 2.919026 2.841153 6 7 8 9 10 6 H 0.000000 7 C 3.992627 0.000000 8 H 4.941239 1.106301 0.000000 9 H 4.485256 1.109962 1.762697 0.000000 10 C 3.474158 1.543046 2.189004 2.178401 0.000000 11 H 4.314183 2.189012 2.312208 2.893635 1.106311 12 H 3.796022 2.178405 2.893189 2.276936 1.109969 13 H 2.489569 3.518629 4.184170 4.215732 2.210501 14 H 4.287847 2.210528 2.505227 2.591210 3.518685 15 C 3.345116 3.085602 3.292183 4.162308 2.704963 16 H 4.028990 3.438017 3.474397 4.496923 2.738819 17 C 3.844019 2.704210 2.744274 3.750444 3.085605 18 H 4.823167 2.738928 2.366163 3.721452 3.438455 19 O 3.166924 4.305101 4.635911 5.324667 3.866081 20 O 3.983758 3.865715 4.013929 4.801382 4.305501 21 C 3.457699 4.639091 4.969447 5.594271 4.639507 22 H 4.451890 5.612770 5.819695 6.600688 5.613179 23 H 2.842162 4.817068 5.352166 5.638823 4.817451 11 12 13 14 15 11 H 0.000000 12 H 1.762687 0.000000 13 H 2.505085 2.591376 0.000000 14 H 4.183912 4.216082 4.856999 0.000000 15 C 2.744486 3.751455 2.500743 3.631849 0.000000 16 H 2.365741 3.721458 2.458605 4.431382 1.076233 17 C 3.291886 4.162369 3.632811 2.499075 1.429746 18 H 3.474323 4.497281 4.432381 2.458109 2.271698 19 O 4.013875 4.802204 2.910576 4.445452 1.414803 20 O 4.635893 5.325276 4.446873 2.908984 2.308389 21 C 4.969437 5.595107 4.049956 4.048354 2.314859 22 H 5.819664 6.601490 4.928018 4.926391 3.081729 23 H 5.352147 5.639747 4.103329 4.101947 2.950588 16 17 18 19 20 16 H 0.000000 17 C 2.271958 0.000000 18 H 2.799683 1.076318 0.000000 19 O 2.062121 2.308429 3.281133 0.000000 20 O 3.281426 1.414994 2.062117 2.326857 0.000000 21 C 3.233709 2.314947 3.233518 1.451866 1.451790 22 H 3.826595 3.081944 3.826305 2.072804 2.072753 23 H 3.926370 2.950576 3.926386 2.083365 2.083390 21 22 23 21 C 0.000000 22 H 1.097272 0.000000 23 H 1.097915 1.864684 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9604967 1.0870136 0.9989611 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.4141721735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= -0.000035 0.000001 -0.000188 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112062668255E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.17D-04 Max=7.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.26D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.25D-05 Max=5.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.52D-06 Max=8.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.32D-06 Max=1.94D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.66D-07 Max=5.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.66D-08 Max=1.01D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.60D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.91D-09 Max=1.51D-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 -0.002614245 -0.008987583 0.006235983 2 6 -0.021213236 -0.005903366 -0.022612882 3 6 -0.021200670 0.005909478 -0.022587889 4 6 -0.002622282 0.008981329 0.006251161 5 1 0.001691918 0.000393548 0.000634258 6 1 0.001693186 -0.000391527 0.000635252 7 6 0.001429451 0.000199626 0.000265604 8 1 0.000489203 -0.000087778 -0.000079325 9 1 -0.000189471 0.000131099 0.000378083 10 6 0.001433138 -0.000196246 0.000263615 11 1 0.000489457 0.000088695 -0.000079655 12 1 -0.000188304 -0.000130983 0.000377830 13 1 0.000002584 0.000134567 0.000149893 14 1 0.000006514 -0.000134070 0.000152435 15 6 0.021907111 -0.014026945 0.018811496 16 1 -0.002286181 0.001354400 -0.001992351 17 6 0.021919506 0.014018100 0.018838292 18 1 -0.002284210 -0.001353393 -0.001988624 19 8 -0.000053349 0.000991251 -0.001419049 20 8 -0.000050714 -0.000991395 -0.001417244 21 6 0.001491220 0.000001128 -0.000687376 22 1 0.000130881 0.000000179 -0.000097233 23 1 0.000018495 -0.000000115 -0.000032276 ------------------------------------------------------------------- Cartesian Forces: Max 0.022612882 RMS 0.007939268 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013099 at pt 13 Maximum DWI gradient std dev = 0.010879113 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 0.51569 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633497 0.686511 1.459190 2 6 0 0.990789 1.345883 0.248528 3 6 0 0.992706 -1.346187 0.247469 4 6 0 0.634299 -0.688393 1.458495 5 1 0 0.209439 1.256025 2.280366 6 1 0 0.210737 -1.259172 2.279078 7 6 0 2.120901 0.772554 -0.577551 8 1 0 2.066549 1.157023 -1.613788 9 1 0 3.087766 1.140587 -0.177312 10 6 0 2.121649 -0.770698 -0.578529 11 1 0 2.067014 -1.153910 -1.615227 12 1 0 3.089150 -1.138300 -0.179407 13 1 0 0.873942 -2.427917 0.185439 14 1 0 0.871410 2.427693 0.188064 15 6 0 -0.546906 -0.722317 -0.927235 16 1 0 -0.302204 -1.390349 -1.736937 17 6 0 -0.546884 0.723355 -0.926130 18 1 0 -0.303209 1.392109 -1.735673 19 8 0 -1.711139 -1.163107 -0.250496 20 8 0 -1.711695 1.162873 -0.249138 21 6 0 -2.363637 -0.000560 0.322817 22 1 0 -3.409158 -0.000617 -0.010398 23 1 0 -2.199469 -0.001224 1.408445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424125 0.000000 3 C 2.393566 2.692071 0.000000 4 C 1.374904 2.393613 1.423985 0.000000 5 H 1.085588 2.178749 3.393772 2.153309 0.000000 6 H 2.153282 3.393807 2.178642 1.085610 2.515198 7 C 2.523507 1.512701 2.538216 2.913732 3.472048 8 H 3.423188 2.158970 3.299011 3.859511 4.315449 9 H 2.984587 2.149604 3.279292 3.469947 3.786591 10 C 2.913821 2.538264 1.512604 2.523578 3.992171 11 H 3.859296 3.298608 2.158875 3.423032 4.943078 12 H 3.470615 3.279849 2.149538 2.985202 4.480626 13 H 3.373413 3.776137 1.089997 2.168881 4.289722 14 H 2.168889 1.090055 3.776296 3.373457 2.487718 15 C 3.012170 2.832734 2.034588 2.662349 3.843774 16 H 3.924807 3.619513 2.369939 3.403023 4.837747 17 C 2.661656 2.032684 2.833845 3.012419 3.337272 18 H 3.403298 2.369309 3.620844 3.925573 4.050913 19 O 3.441137 3.720816 2.755406 2.940592 3.993255 20 O 2.940276 2.754012 3.722335 3.441930 3.177707 21 C 3.278142 3.615329 3.616825 3.278795 3.468678 22 H 4.356018 4.608649 4.610148 4.356631 4.463294 23 H 2.915690 3.652102 3.653323 2.916324 2.853727 6 7 8 9 10 6 H 0.000000 7 C 3.992113 0.000000 8 H 4.943323 1.106598 0.000000 9 H 4.479954 1.109265 1.762560 0.000000 10 C 3.472190 1.543252 2.188814 2.178846 0.000000 11 H 4.315374 2.188822 2.310934 2.893830 1.106608 12 H 3.787349 2.178850 2.893384 2.278889 1.109274 13 H 2.487796 3.518533 4.184654 4.215072 2.210610 14 H 4.289732 2.210629 2.507914 2.588895 3.518589 15 C 3.338065 3.078004 3.291417 4.152546 2.691676 16 H 4.050765 3.448733 3.480698 4.508876 2.756980 17 C 3.844186 2.690912 2.736965 3.734366 3.078001 18 H 4.838560 2.757064 2.384507 3.740383 3.449153 19 O 3.178298 4.305610 4.638156 5.323706 3.866762 20 O 3.994236 3.866392 4.017142 4.800050 4.306009 21 C 3.469649 4.638905 4.971618 5.591970 4.639323 22 H 4.464225 5.612576 5.821886 6.598502 5.612987 23 H 2.854738 4.817520 5.354842 5.636773 4.817905 11 12 13 14 15 11 H 0.000000 12 H 1.762551 0.000000 13 H 2.507771 2.589087 0.000000 14 H 4.184401 4.215414 4.855612 0.000000 15 C 2.737185 3.735397 2.483128 3.630162 0.000000 16 H 2.384095 3.740416 2.481008 4.434010 1.077851 17 C 3.291116 4.152602 3.631096 2.481483 1.445673 18 H 3.480615 4.509217 4.434971 2.480510 2.276788 19 O 4.017090 4.800879 2.910744 4.444743 1.416936 20 O 4.638138 5.324318 4.446139 2.909183 2.317432 21 C 4.971609 5.592813 4.048809 4.047233 2.320360 22 H 5.821857 6.599310 4.926976 4.925377 3.090943 23 H 5.354825 5.637703 4.102492 4.101129 2.950650 16 17 18 19 20 16 H 0.000000 17 C 2.277064 0.000000 18 H 2.782459 1.077947 0.000000 19 O 2.060641 2.317479 3.273706 0.000000 20 O 3.274011 1.417137 2.060624 2.325980 0.000000 21 C 3.228560 2.320455 3.228354 1.451191 1.451115 22 H 3.816472 3.091167 3.816174 2.071787 2.071735 23 H 3.927175 2.950642 3.927169 2.083392 2.083416 21 22 23 21 C 0.000000 22 H 1.097337 0.000000 23 H 1.097971 1.864528 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9635197 1.0897326 1.0011829 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.5404161730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= -0.000018 0.000000 -0.000153 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173326190573E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.94D-03 Max=3.19D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.56D-04 Max=5.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.09D-04 Max=1.90D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.35D-06 Max=8.00D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.24D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.73D-07 Max=2.84D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=5.70D-08 Max=4.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=1.14D-08 Max=1.01D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=9.75D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003410826 -0.010458437 0.007899207 2 6 -0.030337420 -0.008569915 -0.031012456 3 6 -0.030324279 0.008581159 -0.030980164 4 6 -0.003417906 0.010450764 0.007918842 5 1 0.002462184 0.000606429 0.000906556 6 1 0.002463739 -0.000603642 0.000907846 7 6 0.001774401 0.000216556 0.000293439 8 1 0.000746539 -0.000141290 -0.000125185 9 1 -0.000340684 0.000228114 0.000611543 10 6 0.001779115 -0.000212034 0.000291674 11 1 0.000746543 0.000142506 -0.000125602 12 1 -0.000338953 -0.000228396 0.000610860 13 1 -0.000032457 0.000206321 0.000163421 14 1 -0.000026134 -0.000205648 0.000167427 15 6 0.030732762 -0.018577528 0.026382662 16 1 -0.003039281 0.001940529 -0.002584386 17 6 0.030743043 0.018562273 0.026415424 18 1 -0.003035403 -0.001939731 -0.002578444 19 8 0.000148010 0.001448848 -0.001983743 20 8 0.000151435 -0.001448226 -0.001980453 21 6 0.002325783 0.000001272 -0.001006182 22 1 0.000198853 0.000000264 -0.000147347 23 1 0.000030936 -0.000000188 -0.000044940 ------------------------------------------------------------------- Cartesian Forces: Max 0.031012456 RMS 0.010987536 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017665 at pt 28 Maximum DWI gradient std dev = 0.006640420 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 0.77352 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632122 0.682457 1.462325 2 6 0 0.977962 1.342236 0.235657 3 6 0 0.979883 -1.342534 0.234609 4 6 0 0.632922 -0.684342 1.461638 5 1 0 0.221891 1.259220 2.284990 6 1 0 0.223197 -1.262352 2.283708 7 6 0 2.121570 0.772628 -0.577447 8 1 0 2.070437 1.156302 -1.614421 9 1 0 3.085834 1.141843 -0.173989 10 6 0 2.122320 -0.770770 -0.578425 11 1 0 2.070902 -1.153183 -1.615863 12 1 0 3.087227 -1.139558 -0.176088 13 1 0 0.873588 -2.426903 0.186034 14 1 0 0.871088 2.426683 0.188679 15 6 0 -0.534038 -0.729838 -0.916130 16 1 0 -0.316689 -1.380929 -1.749668 17 6 0 -0.534015 0.730869 -0.915014 18 1 0 -0.317671 1.382695 -1.748373 19 8 0 -1.711041 -1.162638 -0.251118 20 8 0 -1.711596 1.162404 -0.249758 21 6 0 -2.362609 -0.000560 0.322386 22 1 0 -3.408112 -0.000615 -0.011162 23 1 0 -2.199297 -0.001225 1.408215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435140 0.000000 3 C 2.393493 2.684770 0.000000 4 C 1.366800 2.393554 1.434990 0.000000 5 H 1.085229 2.185932 3.398195 2.150416 0.000000 6 H 2.150390 3.398244 2.185820 1.085251 2.521573 7 C 2.527302 1.514407 2.537083 2.914910 3.469740 8 H 3.429234 2.156586 3.294299 3.862196 4.316610 9 H 2.984839 2.156639 3.282394 3.467998 3.776576 10 C 2.914999 2.537139 1.514299 2.527377 3.991445 11 H 3.861981 3.293897 2.156484 3.429082 4.945218 12 H 3.468671 3.282961 2.156565 2.985461 4.474505 13 H 3.369769 3.770910 1.090649 2.172925 4.291599 14 H 2.172925 1.090713 3.771066 3.369811 2.485749 15 C 3.001925 2.811806 1.997888 2.649084 3.843820 16 H 3.933790 3.610161 2.370639 3.420450 4.851692 17 C 2.648388 1.995968 2.812920 3.002172 3.330251 18 H 3.420675 2.369953 3.611473 3.934519 4.071165 19 O 3.439575 3.707032 2.740322 2.942186 4.004181 20 O 2.941868 2.738921 3.708555 3.440365 3.189465 21 C 3.276337 3.601394 3.602895 3.276989 3.481163 22 H 4.354450 4.593671 4.595176 4.355063 4.476205 23 H 2.913293 3.643453 3.644673 2.913926 2.866985 6 7 8 9 10 6 H 0.000000 7 C 3.991387 0.000000 8 H 4.945463 1.106859 0.000000 9 H 4.473827 1.108560 1.762409 0.000000 10 C 3.469889 1.543398 2.188512 2.179454 0.000000 11 H 4.316547 2.188520 2.309486 2.894172 1.106869 12 H 3.777346 2.179458 2.893724 2.281403 1.108570 13 H 2.485844 3.518147 4.184907 4.214214 2.210545 14 H 4.291607 2.210555 2.510673 2.586009 3.518201 15 C 3.331057 3.069913 3.290658 4.142154 2.678051 16 H 4.071076 3.457891 3.486288 4.519326 2.773602 17 C 3.844233 2.677279 2.730079 3.717704 3.069906 18 H 4.852473 2.773652 2.402553 3.757731 3.458286 19 O 3.190072 4.305886 4.640653 5.322274 3.867214 20 O 4.005162 3.866841 4.020711 4.798072 4.306285 21 C 3.482140 4.638467 4.974078 5.589008 4.638887 22 H 4.477143 5.612126 5.824379 6.595685 5.612539 23 H 2.867997 4.817841 5.357875 5.634056 4.818227 11 12 13 14 15 11 H 0.000000 12 H 1.762400 0.000000 13 H 2.510529 2.586231 0.000000 14 H 4.184659 4.214547 4.853588 0.000000 15 C 2.730304 3.718750 2.464996 3.627480 0.000000 16 H 2.402157 3.757800 2.501552 4.434627 1.079790 17 C 3.290354 4.142210 3.628384 2.463379 1.460707 18 H 3.486190 4.519643 4.435546 2.501046 2.280842 19 O 4.020660 4.798910 2.910287 4.443427 1.419469 20 O 4.640633 5.322890 4.444796 2.908760 2.326215 21 C 4.974070 5.589858 4.047061 4.045514 2.325821 22 H 5.824351 6.596500 4.925313 4.923745 3.100166 23 H 5.357859 5.634993 4.101251 4.099911 2.950686 16 17 18 19 20 16 H 0.000000 17 C 2.281133 0.000000 18 H 2.763624 1.079893 0.000000 19 O 2.058525 2.326267 3.265268 0.000000 20 O 3.265584 1.419678 2.058494 2.325043 0.000000 21 C 3.222518 2.325920 3.222298 1.450474 1.450398 22 H 3.805859 3.100395 3.805558 2.070730 2.070678 23 H 3.926834 2.950681 3.926805 2.083425 2.083450 21 22 23 21 C 0.000000 22 H 1.097419 0.000000 23 H 1.098042 1.864367 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9668302 1.0926493 1.0035095 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6900307679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000006 0.000000 -0.000113 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.250509986357E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.61D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.41D-06 Max=6.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.03D-06 Max=1.44D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.91D-07 Max=1.92D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=3.34D-08 Max=3.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.07D-09 Max=5.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003729479 -0.009913756 0.008198586 2 6 -0.037042382 -0.010702243 -0.036093086 3 6 -0.037039128 0.010718996 -0.036063814 4 6 -0.003733715 0.009907178 0.008221885 5 1 0.003054341 0.000772690 0.001064636 6 1 0.003056381 -0.000769188 0.001066235 7 6 0.001667047 0.000169378 0.000204762 8 1 0.000988894 -0.000179529 -0.000156152 9 1 -0.000537932 0.000331823 0.000874247 10 6 0.001673346 -0.000164281 0.000203180 11 1 0.000988793 0.000181107 -0.000156726 12 1 -0.000535697 -0.000332540 0.000873282 13 1 -0.000141871 0.000308578 0.000090174 14 1 -0.000134129 -0.000307752 0.000094960 15 6 0.036741878 -0.020599955 0.031564867 16 1 -0.003349607 0.002416704 -0.002673504 17 6 0.036740377 0.020575882 0.031594119 18 1 -0.003343387 -0.002415196 -0.002665940 19 8 0.000622942 0.001818735 -0.002365762 20 8 0.000628740 -0.001817559 -0.002362273 21 6 0.003114954 0.000000787 -0.001268156 22 1 0.000264201 0.000000336 -0.000190388 23 1 0.000045434 -0.000000193 -0.000055134 ------------------------------------------------------------------- Cartesian Forces: Max 0.037042382 RMS 0.012959671 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015454 at pt 45 Maximum DWI gradient std dev = 0.004610217 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.03134 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.630857 0.679278 1.465022 2 6 0 0.964650 1.338346 0.222971 3 6 0 0.966569 -1.338637 0.221932 4 6 0 0.631657 -0.681165 1.464344 5 1 0 0.235016 1.262630 2.289522 6 1 0 0.236332 -1.265748 2.288247 7 6 0 2.122065 0.772671 -0.577399 8 1 0 2.074836 1.155545 -1.615084 9 1 0 3.083263 1.143370 -0.169940 10 6 0 2.122817 -0.770811 -0.578378 11 1 0 2.075300 -1.152419 -1.616528 12 1 0 3.084666 -1.141089 -0.172043 13 1 0 0.872702 -2.425535 0.186134 14 1 0 0.870235 2.425320 0.188799 15 6 0 -0.520976 -0.736855 -0.904851 16 1 0 -0.330088 -1.370844 -1.760521 17 6 0 -0.520955 0.737876 -0.903726 18 1 0 -0.331042 1.372617 -1.759192 19 8 0 -1.710804 -1.162140 -0.251747 20 8 0 -1.711357 1.161906 -0.250387 21 6 0 -2.361439 -0.000560 0.321923 22 1 0 -3.406926 -0.000614 -0.011999 23 1 0 -2.199081 -0.001226 1.407977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445157 0.000000 3 C 2.393734 2.676984 0.000000 4 C 1.360444 2.393808 1.444999 0.000000 5 H 1.084799 2.192882 3.402454 2.148624 0.000000 6 H 2.148599 3.402517 2.192765 1.084821 2.528379 7 C 2.530594 1.516638 2.536084 2.916105 3.467023 8 H 3.434961 2.155081 3.289958 3.865119 4.317679 9 H 2.983752 2.163543 3.285471 3.465572 3.765062 10 C 2.916194 2.536150 1.516520 2.530673 3.990430 11 H 3.864904 3.289561 2.154970 3.434815 4.947356 12 H 3.466251 3.286046 2.163464 2.984383 4.467401 13 H 3.366588 3.765184 1.091531 2.175948 4.293420 14 H 2.175938 1.091602 3.765335 3.366628 2.483624 15 C 2.991397 2.790256 1.960757 2.635289 3.843629 16 H 3.940881 3.598652 2.369066 3.435165 4.863885 17 C 2.634592 1.958835 2.791369 2.991647 3.323206 18 H 3.435335 2.368325 3.599937 3.941573 4.089572 19 O 3.438241 3.692674 2.724675 2.943370 4.015442 20 O 2.943047 2.723273 3.694197 3.439030 3.201508 21 C 3.274552 3.586827 3.588326 3.275205 3.494091 22 H 4.352877 4.578067 4.579573 4.353492 4.489602 23 H 2.911167 3.634266 3.635480 2.911799 2.880848 6 7 8 9 10 6 H 0.000000 7 C 3.990372 0.000000 8 H 4.947600 1.107074 0.000000 9 H 4.466716 1.107855 1.762247 0.000000 10 C 3.467179 1.543483 2.188129 2.180222 0.000000 11 H 4.317628 2.188138 2.307965 2.894694 1.107085 12 H 3.765843 2.180227 2.894244 2.284460 1.107866 13 H 2.483738 3.517444 4.184931 4.213129 2.210289 14 H 4.293425 2.210291 2.513440 2.582554 3.517496 15 C 3.324021 3.061300 3.289962 4.131087 2.664091 16 H 4.089548 3.465182 3.491053 4.527934 2.788233 17 C 3.844046 2.663317 2.723712 3.700441 3.061294 18 H 4.864632 2.788244 2.419945 3.773030 3.465549 19 O 3.202131 4.305860 4.643428 5.320259 3.867361 20 O 4.016424 3.866984 4.024636 4.795331 4.306259 21 C 3.495074 4.637723 4.976857 5.585274 4.638144 22 H 4.490549 5.611362 5.827203 6.592132 5.611778 23 H 2.881863 4.817981 5.361285 5.630550 4.818368 11 12 13 14 15 11 H 0.000000 12 H 1.762239 0.000000 13 H 2.513296 2.582804 0.000000 14 H 4.184687 4.213452 4.850857 0.000000 15 C 2.723935 3.701495 2.446268 3.623657 0.000000 16 H 2.419573 3.773141 2.519631 4.432999 1.081920 17 C 3.289657 4.131147 3.624535 2.444686 1.474732 18 H 3.490937 4.528225 4.433876 2.519110 2.283823 19 O 4.024588 4.796179 2.909023 4.441364 1.422359 20 O 4.643405 5.320880 4.442708 2.907528 2.334658 21 C 4.976849 5.586132 4.044579 4.043059 2.331182 22 H 5.827175 6.592956 4.922877 4.921340 3.109332 23 H 5.361269 5.631495 4.099516 4.098197 2.950654 16 17 18 19 20 16 H 0.000000 17 C 2.284125 0.000000 18 H 2.743462 1.082028 0.000000 19 O 2.055805 2.334712 3.255938 0.000000 20 O 3.256260 1.422572 2.055763 2.324046 0.000000 21 C 3.215687 2.331284 3.215458 1.449721 1.449645 22 H 3.794969 3.109561 3.794669 2.069650 2.069598 23 H 3.925349 2.950653 3.925299 2.083463 2.083488 21 22 23 21 C 0.000000 22 H 1.097519 0.000000 23 H 1.098122 1.864194 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9705111 1.0957946 1.0059676 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.8677067467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000033 0.000000 -0.000069 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337446752882E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.80D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.55D-04 Max=4.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.19D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.04D-05 Max=3.00D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.71D-06 Max=5.33D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.82D-07 Max=9.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.31D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.94D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.40D-09 Max=3.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003725137 -0.008411028 0.007595263 2 6 -0.041691361 -0.012330854 -0.038695453 3 6 -0.041705931 0.012354306 -0.038676391 4 6 -0.003725773 0.008406798 0.007620510 5 1 0.003491220 0.000892655 0.001126612 6 1 0.003493815 -0.000888539 0.001128481 7 6 0.001214205 0.000090358 0.000055791 8 1 0.001208174 -0.000197345 -0.000170934 9 1 -0.000759226 0.000427810 0.001147871 10 6 0.001221780 -0.000084959 0.000054326 11 1 0.001208175 0.000199302 -0.000171717 12 1 -0.000756674 -0.000429045 0.001146848 13 1 -0.000305589 0.000422617 -0.000043695 14 1 -0.000296869 -0.000421663 -0.000038552 15 6 0.040453867 -0.020831346 0.034861466 16 1 -0.003312367 0.002756223 -0.002433909 17 6 0.040434620 0.020796881 0.034880438 18 1 -0.003304133 -0.002753829 -0.002425559 19 8 0.001311469 0.002105412 -0.002598896 20 8 0.001319798 -0.002103986 -0.002595975 21 6 0.003839166 0.000000026 -0.001476855 22 1 0.000324829 0.000000360 -0.000226220 23 1 0.000061944 -0.000000153 -0.000063453 ------------------------------------------------------------------- Cartesian Forces: Max 0.041705931 RMS 0.014122294 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011427 at pt 45 Maximum DWI gradient std dev = 0.003373969 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.28916 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.629702 0.676831 1.467280 2 6 0 0.950902 1.334237 0.210486 3 6 0 0.952813 -1.334520 0.209450 4 6 0 0.630502 -0.678719 1.466609 5 1 0 0.248795 1.266219 2.293881 6 1 0 0.250121 -1.269320 2.292613 7 6 0 2.122347 0.772685 -0.577405 8 1 0 2.079758 1.154804 -1.615739 9 1 0 3.079992 1.145142 -0.165095 10 6 0 2.123102 -0.770823 -0.578384 11 1 0 2.080223 -1.151670 -1.617186 12 1 0 3.081404 -1.142867 -0.167201 13 1 0 0.871186 -2.423810 0.185658 14 1 0 0.868753 2.423599 0.188343 15 6 0 -0.507781 -0.743350 -0.893418 16 1 0 -0.342107 -1.360262 -1.769404 17 6 0 -0.507769 0.744358 -0.892290 18 1 0 -0.343028 1.362046 -1.768042 19 8 0 -1.710399 -1.161611 -0.252381 20 8 0 -1.710949 1.161378 -0.251021 21 6 0 -2.360117 -0.000560 0.321429 22 1 0 -3.405590 -0.000613 -0.012912 23 1 0 -2.198812 -0.001226 1.407725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454264 0.000000 3 C 2.394174 2.668758 0.000000 4 C 1.355551 2.394263 1.454101 0.000000 5 H 1.084314 2.199572 3.406513 2.147757 0.000000 6 H 2.147734 3.406591 2.199454 1.084335 2.535540 7 C 2.533360 1.519341 2.535205 2.917220 3.463821 8 H 3.440366 2.154439 3.286039 3.868206 4.318560 9 H 2.981255 2.170217 3.288449 3.462504 3.751919 10 C 2.917308 2.535281 1.519215 2.533444 3.989044 11 H 3.867991 3.285648 2.154318 3.440228 4.949420 12 H 3.463188 3.289032 2.170138 2.981894 4.459181 13 H 3.363755 3.758975 1.092604 2.178097 4.295147 14 H 2.178078 1.092680 3.759118 3.363794 2.481364 15 C 2.980549 2.768163 1.923313 2.620991 3.843130 16 H 3.945920 3.584991 2.365025 3.447064 4.874202 17 C 2.620299 1.921404 2.769271 2.980808 3.316083 18 H 3.447177 2.364234 3.586244 3.946574 4.105929 19 O 3.437030 3.677775 2.708483 2.944135 4.026940 20 O 2.943805 2.707087 3.679289 3.437819 3.213738 21 C 3.272744 3.571672 3.573163 3.273399 3.507380 22 H 4.351262 4.561880 4.563379 4.351878 4.503408 23 H 2.909262 3.624575 3.625780 2.909894 2.895250 6 7 8 9 10 6 H 0.000000 7 C 3.988987 0.000000 8 H 4.949663 1.107234 0.000000 9 H 4.458489 1.107162 1.762081 0.000000 10 C 3.463984 1.543509 2.187698 2.181140 0.000000 11 H 4.318523 2.187706 2.306474 2.895419 1.107245 12 H 3.752711 2.181145 2.894969 2.288011 1.107172 13 H 2.481497 3.516426 4.184753 4.211802 2.209846 14 H 4.295150 2.209839 2.516165 2.578555 3.516475 15 C 3.316905 3.052179 3.289391 4.119341 2.649820 16 H 4.105970 3.470426 3.494939 4.534492 2.800575 17 C 3.843554 2.649051 2.717930 3.682590 3.052179 18 H 4.874919 2.800543 2.436398 3.785968 3.470766 19 O 3.214380 4.305471 4.646483 5.317572 3.867134 20 O 4.027923 3.866752 4.028891 4.791739 4.305870 21 C 3.508371 4.636626 4.979957 5.580692 4.637049 22 H 4.504363 5.610234 5.830359 6.587768 5.610652 23 H 2.896268 4.817894 5.365063 5.626162 4.818283 11 12 13 14 15 11 H 0.000000 12 H 1.762072 0.000000 13 H 2.516020 2.578835 0.000000 14 H 4.184512 4.212116 4.847411 0.000000 15 C 2.718148 3.683647 2.426912 3.618649 0.000000 16 H 2.436055 3.786125 2.534854 4.429059 1.084149 17 C 3.289088 4.119410 3.619500 2.425373 1.487708 18 H 3.494806 4.534756 4.429894 2.534315 2.285782 19 O 4.028846 4.792597 2.906821 4.438468 1.425539 20 O 4.646459 5.318197 4.439784 2.905359 2.342707 21 C 4.979950 5.581557 4.041274 4.039785 2.336395 22 H 5.830332 6.588599 4.919566 4.918060 3.118373 23 H 5.365049 5.627115 4.097225 4.095928 2.950524 16 17 18 19 20 16 H 0.000000 17 C 2.286088 0.000000 18 H 2.722308 1.084260 0.000000 19 O 2.052569 2.342759 3.245886 0.000000 20 O 3.246210 1.425754 2.052518 2.322989 0.000000 21 C 3.208229 2.336495 3.207995 1.448942 1.448867 22 H 3.784024 3.118597 3.783729 2.068559 2.068507 23 H 3.922815 2.950523 3.922746 2.083505 2.083529 21 22 23 21 C 0.000000 22 H 1.097632 0.000000 23 H 1.098207 1.864006 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9746062 1.0991862 1.0085752 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0763016252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000064 0.000000 -0.000024 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.429748928796E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.18D-04 Max=3.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.28D-06 Max=4.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.90D-07 Max=6.80D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.05D-08 Max=8.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.42D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-09 Max=2.55D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003537902 -0.006709015 0.006526018 2 6 -0.044668230 -0.013467262 -0.039616147 3 6 -0.044706811 0.013498894 -0.039612740 4 6 -0.003535229 0.006707694 0.006551579 5 1 0.003806062 0.000971837 0.001116863 6 1 0.003809229 -0.000967224 0.001118903 7 6 0.000528074 0.000002887 -0.000100646 8 1 0.001396769 -0.000194208 -0.000169135 9 1 -0.000985719 0.000506696 0.001414820 10 6 0.000536099 0.000002565 -0.000102080 11 1 0.001397084 0.000196529 -0.000170165 12 1 -0.000983105 -0.000508537 0.001414005 13 1 -0.000498090 0.000529993 -0.000208000 14 1 -0.000488773 -0.000528762 -0.000202696 15 6 0.042395600 -0.020001242 0.036735853 16 1 -0.003038992 0.002962690 -0.002022921 17 6 0.042355055 0.019955293 0.036739931 18 1 -0.003029456 -0.002959556 -0.002014754 19 8 0.002144291 0.002321183 -0.002719258 20 8 0.002154434 -0.002319882 -0.002717327 21 6 0.004488784 -0.000000833 -0.001635923 22 1 0.000380366 0.000000335 -0.000255993 23 1 0.000080461 -0.000000076 -0.000070187 ------------------------------------------------------------------- Cartesian Forces: Max 0.044706811 RMS 0.014711301 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008360 at pt 45 Maximum DWI gradient std dev = 0.002542819 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.54698 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628650 0.674965 1.469112 2 6 0 0.936777 1.329945 0.198207 3 6 0 0.938672 -1.330217 0.197169 4 6 0 0.629451 -0.676852 1.468450 5 1 0 0.263225 1.269950 2.298000 6 1 0 0.264564 -1.273034 2.296740 7 6 0 2.122385 0.772672 -0.577456 8 1 0 2.085197 1.154127 -1.616347 9 1 0 3.075977 1.147127 -0.159410 10 6 0 2.123143 -0.770809 -0.578436 11 1 0 2.085664 -1.150984 -1.617799 12 1 0 3.077398 -1.144859 -0.161518 13 1 0 0.868975 -2.421751 0.184571 14 1 0 0.866577 2.421546 0.187276 15 6 0 -0.494519 -0.749332 -0.881858 16 1 0 -0.352555 -1.349348 -1.776359 17 6 0 -0.494524 0.750324 -0.880731 18 1 0 -0.353440 1.351144 -1.774968 19 8 0 -1.709798 -1.161052 -0.253018 20 8 0 -1.710346 1.160819 -0.251657 21 6 0 -2.358637 -0.000560 0.320903 22 1 0 -3.404090 -0.000612 -0.013903 23 1 0 -2.198478 -0.001226 1.407457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462581 0.000000 3 C 2.394724 2.660163 0.000000 4 C 1.351817 2.394828 1.462415 0.000000 5 H 1.083789 2.205992 3.410364 2.147630 0.000000 6 H 2.147609 3.410456 2.205876 1.083808 2.542985 7 C 2.535593 1.522457 2.534435 2.918168 3.460059 8 H 3.445459 2.154620 3.282579 3.871390 4.319156 9 H 2.977319 2.176577 3.291269 3.458658 3.737047 10 C 2.918257 2.534522 1.522325 2.535682 3.987213 11 H 3.871176 3.282199 2.154490 3.445329 4.951332 12 H 3.459347 3.291856 2.176503 2.977964 4.449731 13 H 3.361168 3.752334 1.093830 2.179538 4.296763 14 H 2.179509 1.093910 3.752468 3.361206 2.478984 15 C 2.969376 2.745640 1.885673 2.606244 3.842287 16 H 3.948885 3.569300 2.358484 3.456208 4.882654 17 C 2.605564 1.883797 2.746738 2.969647 3.308856 18 H 3.456266 2.357653 3.570514 3.949506 4.120186 19 O 3.435845 3.662381 2.691780 2.944484 4.038599 20 O 2.944147 2.690398 3.663878 3.436634 3.226088 21 C 3.270872 3.555988 3.557463 3.271529 3.520975 22 H 4.349567 4.545162 4.546645 4.350187 4.517568 23 H 2.907522 3.614433 3.615621 2.908156 2.910144 6 7 8 9 10 6 H 0.000000 7 C 3.987156 0.000000 8 H 4.951572 1.107333 0.000000 9 H 4.449032 1.106488 1.761919 0.000000 10 C 3.460228 1.543481 2.187253 2.182189 0.000000 11 H 4.319134 2.187261 2.305111 2.896365 1.107346 12 H 3.737846 2.182196 2.895916 2.291987 1.106498 13 H 2.479137 3.515119 4.184425 4.210234 2.209237 14 H 4.296764 2.209221 2.518818 2.574059 3.515167 15 C 3.309677 3.042588 3.289007 4.106936 2.635276 16 H 4.120291 3.473567 3.497946 4.538914 2.810482 17 C 3.842723 2.634519 2.712775 3.664182 3.042598 18 H 4.883344 2.810405 2.451719 3.796386 3.473879 19 O 3.226749 4.304670 4.649808 5.314141 3.866474 20 O 4.039584 3.866088 4.033432 4.787231 4.305068 21 C 3.521975 4.635138 4.983363 5.575205 4.635563 22 H 4.518535 5.608698 5.833826 6.582533 5.609118 23 H 2.911168 4.817536 5.369181 5.620823 4.817928 11 12 13 14 15 11 H 0.000000 12 H 1.761911 0.000000 13 H 2.518675 2.574367 0.000000 14 H 4.184189 4.210538 4.843298 0.000000 15 C 2.712983 3.665232 2.406943 3.612492 0.000000 16 H 2.451408 3.796591 2.547044 4.422871 1.086419 17 C 3.288709 4.107020 3.613317 2.405456 1.499656 18 H 3.497796 4.539152 4.423667 2.546488 2.286820 19 O 4.033394 4.788098 2.903604 4.434702 1.428936 20 O 4.649782 5.314769 4.435989 2.902176 2.350333 21 C 4.983358 5.576077 4.037107 4.035649 2.341416 22 H 5.833802 6.583372 4.915322 4.913850 3.127224 23 H 5.369170 5.621783 4.094344 4.093071 2.950271 16 17 18 19 20 16 H 0.000000 17 C 2.287122 0.000000 18 H 2.700493 1.086530 0.000000 19 O 2.048935 2.350378 3.235301 0.000000 20 O 3.235623 1.429148 2.048876 2.321872 0.000000 21 C 3.200329 2.341510 3.200093 1.448144 1.448071 22 H 3.773223 3.127438 3.772938 2.067468 2.067418 23 H 3.919381 2.950270 3.919298 2.083550 2.083574 21 22 23 21 C 0.000000 22 H 1.097756 0.000000 23 H 1.098294 1.863804 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9791252 1.1028322 1.0113434 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3171154747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000096 0.000000 0.000019 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524290206530E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.54D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=1.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.01D-04 Max=3.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.50D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=3.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.46D-08 Max=5.06D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=9.92D-09 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.62D-09 Max=1.34D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003251113 -0.005163339 0.005264844 2 6 -0.046235872 -0.014122335 -0.039349494 3 6 -0.046303190 0.014163739 -0.039366034 4 6 -0.003246020 0.005165112 0.005289181 5 1 0.004024116 0.001016161 0.001055382 6 1 0.004027840 -0.001011177 0.001057438 7 6 -0.000303082 -0.000079599 -0.000232088 8 1 0.001549665 -0.000172428 -0.000151475 9 1 -0.001204218 0.000563695 0.001661997 10 6 -0.000295727 0.000084981 -0.000233624 11 1 0.001550495 0.000175079 -0.000152765 12 1 -0.001201848 -0.000566213 0.001661668 13 1 -0.000698889 0.000618246 -0.000378702 14 1 -0.000689143 -0.000616570 -0.000373308 15 6 0.042925020 -0.018575141 0.037482306 16 1 -0.002621928 0.003052035 -0.001548915 17 6 0.042861061 0.018517044 0.037468248 18 1 -0.002611957 -0.003048514 -0.001541830 19 8 0.003060795 0.002474194 -0.002753544 20 8 0.003071763 -0.002473502 -0.002752943 21 6 0.005060489 -0.000001746 -0.001749866 22 1 0.000430840 0.000000251 -0.000280843 23 1 0.000100902 0.000000028 -0.000075632 ------------------------------------------------------------------- Cartesian Forces: Max 0.046303190 RMS 0.014867315 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006536 at pt 45 Maximum DWI gradient std dev = 0.002017082 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.80481 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627695 0.673542 1.470545 2 6 0 0.922333 1.325513 0.186137 3 6 0 0.924202 -1.325770 0.185091 4 6 0 0.628498 -0.675429 1.469890 5 1 0 0.278336 1.273800 2.301831 6 1 0 0.279690 -1.276865 2.300579 7 6 0 2.122151 0.772635 -0.577542 8 1 0 2.091143 1.153559 -1.616870 9 1 0 3.071180 1.149283 -0.152848 10 6 0 2.122910 -0.770770 -0.578522 11 1 0 2.091615 -1.150405 -1.618327 12 1 0 3.072610 -1.147026 -0.154956 13 1 0 0.866026 -2.419400 0.182868 14 1 0 0.863665 2.419202 0.185594 15 6 0 -0.481255 -0.754826 -0.870200 16 1 0 -0.361334 -1.338237 -1.781520 17 6 0 -0.481283 0.755798 -0.869081 18 1 0 -0.362183 1.340046 -1.780104 19 8 0 -1.708978 -1.160464 -0.253655 20 8 0 -1.709523 1.160231 -0.252295 21 6 0 -2.356989 -0.000561 0.320348 22 1 0 -3.402411 -0.000611 -0.014981 23 1 0 -2.198064 -0.001226 1.407171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470232 0.000000 3 C 2.395321 2.651285 0.000000 4 C 1.348971 2.395440 1.470066 0.000000 5 H 1.083235 2.212141 3.414015 2.148076 0.000000 6 H 2.148057 3.414122 2.212030 1.083253 2.550665 7 C 2.537297 1.525924 2.533771 2.918881 3.455663 8 H 3.450250 2.155578 3.279617 3.874611 4.319369 9 H 2.971928 2.182548 3.293875 3.453918 3.720341 10 C 2.918969 2.533869 1.525789 2.537390 3.984866 11 H 3.874400 3.279250 2.155439 3.450130 4.953018 12 H 3.454610 3.294463 2.182485 2.972577 4.438938 13 H 3.358751 3.745338 1.095178 2.180431 4.298268 14 H 2.180393 1.095261 3.745462 3.358789 2.476494 15 C 2.957887 2.722814 1.847951 2.591115 3.841104 16 H 3.949856 3.551766 2.349535 3.462766 4.889343 17 C 2.590453 1.846130 2.723893 2.958176 3.301519 18 H 3.462774 2.348679 3.552936 3.950449 4.132414 19 O 3.434601 3.646546 2.674595 2.944429 4.050379 20 O 2.944084 2.673239 3.648015 3.435391 3.238524 21 C 3.268900 3.539835 3.541283 3.269560 3.534856 22 H 4.347761 4.527965 4.529421 4.348384 4.532068 23 H 2.905897 3.603891 3.605057 2.906533 2.925519 6 7 8 9 10 6 H 0.000000 7 C 3.984807 0.000000 8 H 4.953254 1.107370 0.000000 9 H 4.438233 1.105841 1.761775 0.000000 10 C 3.455838 1.543405 2.186828 2.183350 0.000000 11 H 4.319361 2.186836 2.303965 2.897541 1.107383 12 H 3.721144 2.183357 2.897095 2.296311 1.105851 13 H 2.476666 3.513568 4.184018 4.208433 2.208496 14 H 4.298267 2.208472 2.521394 2.569117 3.513616 15 C 3.302333 3.032574 3.288872 4.093900 2.620497 16 H 4.132579 3.474629 3.500115 4.541199 2.817924 17 C 3.841554 2.619761 2.708280 3.645246 3.032599 18 H 4.890010 2.817806 2.465813 3.804252 3.474915 19 O 3.239207 4.303408 4.653384 5.309897 3.865329 20 O 4.051366 3.864938 4.038215 4.781750 4.303805 21 C 3.535865 4.633221 4.987052 5.568759 4.633647 22 H 4.533046 5.606708 5.837576 6.576371 5.607130 23 H 2.926550 4.816866 5.373606 5.614469 4.817260 11 12 13 14 15 11 H 0.000000 12 H 1.761765 0.000000 13 H 2.521253 2.569450 0.000000 14 H 4.183789 4.208729 4.838604 0.000000 15 C 2.708474 3.646279 2.386405 3.605269 0.000000 16 H 2.465536 3.804503 2.556198 4.414580 1.088694 17 C 3.288584 4.094004 3.606068 2.384982 1.510624 18 H 3.499949 4.541413 4.415336 2.555631 2.287048 19 O 4.038184 4.782625 2.899331 4.430062 1.432471 20 O 4.653357 5.310528 4.431318 2.897940 2.357519 21 C 4.987051 5.569636 4.032061 4.030636 2.346210 22 H 5.837556 6.577215 4.910117 4.908680 3.135825 23 H 5.373601 5.615434 4.090859 4.089610 2.949875 16 17 18 19 20 16 H 0.000000 17 C 2.287339 0.000000 18 H 2.678284 1.088804 0.000000 19 O 2.045023 2.357551 3.224353 0.000000 20 O 3.224669 1.432678 2.044960 2.320696 0.000000 21 C 3.192157 2.346293 3.191924 1.447334 1.447263 22 H 3.762720 3.136021 3.762447 2.066384 2.066335 23 H 3.915217 2.949872 3.915123 2.083599 2.083622 21 22 23 21 C 0.000000 22 H 1.097886 0.000000 23 H 1.098381 1.863591 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9840545 1.1067372 1.0142796 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5905068315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000129 0.000000 0.000059 Rot= 1.000000 0.000000 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618643399222E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.77D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.75D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.94D-04 Max=2.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.92D-05 Max=8.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=2.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=3.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 35 RMS=5.06D-08 Max=4.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.81D-09 Max=5.58D-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 -0.002906554 -0.003885827 0.003965316 2 6 -0.046545336 -0.014303013 -0.038156934 3 6 -0.046644796 0.014355644 -0.038196668 4 6 -0.002900215 0.003890711 0.003986893 5 1 0.004161153 0.001030679 0.000957455 6 1 0.004165390 -0.001025471 0.000959329 7 6 -0.001212127 -0.000150070 -0.000320743 8 1 0.001663565 -0.000135420 -0.000119389 9 1 -0.001405224 0.000596706 0.001879757 10 6 -0.001206763 0.000155338 -0.000322555 11 1 0.001665083 0.000138351 -0.000120928 12 1 -0.001403442 -0.000599966 0.001880194 13 1 -0.000892332 0.000679346 -0.000538410 14 1 -0.000882220 -0.000677050 -0.000532915 15 6 0.042253549 -0.016809759 0.037257578 16 1 -0.002131968 0.003043254 -0.001080919 17 6 0.042165180 0.016739308 0.037223101 18 1 -0.002122416 -0.003039818 -0.001075632 19 8 0.004008270 0.002567669 -0.002719462 20 8 0.004018966 -0.002568149 -0.002720493 21 6 0.005553007 -0.000002724 -0.001823095 22 1 0.000476175 0.000000104 -0.000301493 23 1 0.000123055 0.000000157 -0.000079987 ------------------------------------------------------------------- Cartesian Forces: Max 0.046644796 RMS 0.014661900 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= -0.0010604669 Current lowest Hessian eigenvalue = 0.0005782284 Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005584 at pt 67 Maximum DWI gradient std dev = 0.001685637 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.06265 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626833 0.672453 1.471603 2 6 0 0.907620 1.320989 0.174278 3 6 0 0.909452 -1.321227 0.173215 4 6 0 0.627638 -0.674338 1.470954 5 1 0 0.294198 1.277753 2.305342 6 1 0 0.295569 -1.280798 2.304096 7 6 0 2.121616 0.772577 -0.577649 8 1 0 2.097591 1.153142 -1.617263 9 1 0 3.065556 1.151573 -0.145364 10 6 0 2.122376 -0.770710 -0.578630 11 1 0 2.098069 -1.149977 -1.618727 12 1 0 3.066991 -1.149330 -0.147468 13 1 0 0.862306 -2.416811 0.180560 14 1 0 0.859984 2.416623 0.183306 15 6 0 -0.468049 -0.759860 -0.858472 16 1 0 -0.368425 -1.327015 -1.785074 17 6 0 -0.468109 0.760808 -0.857367 18 1 0 -0.369240 1.328835 -1.783640 19 8 0 -1.707912 -1.159847 -0.254294 20 8 0 -1.708455 1.159613 -0.252933 21 6 0 -2.355156 -0.000562 0.319762 22 1 0 -3.400530 -0.000611 -0.016156 23 1 0 -2.197552 -0.001225 1.406864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477326 0.000000 3 C 2.395923 2.642217 0.000000 4 C 1.346792 2.396057 1.477163 0.000000 5 H 1.082661 2.218015 3.417484 2.148963 0.000000 6 H 2.148947 3.417606 2.217914 1.082677 2.558552 7 C 2.538471 1.529685 2.533210 2.919299 3.450550 8 H 3.454748 2.157272 3.277192 3.877826 4.319096 9 H 2.965047 2.188050 3.296213 3.448170 3.701662 10 C 2.919388 2.533320 1.529551 2.538567 3.981926 11 H 3.877618 3.276844 2.157126 3.454639 4.954406 12 H 3.448863 3.296798 2.188004 2.965695 4.426668 13 H 3.356455 3.738079 1.096622 2.180917 4.299680 14 H 2.180871 1.096707 3.738191 3.356495 2.473899 15 C 2.946106 2.699809 1.810254 2.575669 3.839611 16 H 3.948969 3.532602 2.338354 3.466965 4.894425 17 C 2.575036 1.808514 2.700860 2.946419 3.294097 18 H 3.466931 2.337494 3.533719 3.949538 4.142769 19 O 3.433231 3.630320 2.656953 2.943975 4.062274 20 O 2.943624 2.655635 3.631750 3.434020 3.251054 21 C 3.266795 3.523261 3.524670 3.267457 3.549042 22 H 4.345814 4.510326 4.511743 4.346440 4.546931 23 H 2.904339 3.592994 3.594129 2.904976 2.941406 6 7 8 9 10 6 H 0.000000 7 C 3.981865 0.000000 8 H 4.954635 1.107341 0.000000 9 H 4.425959 1.105230 1.761661 0.000000 10 C 3.450728 1.543288 2.186454 2.184601 0.000000 11 H 4.319104 2.186460 2.303119 2.898959 1.107355 12 H 3.702462 2.184609 2.898519 2.300905 1.105238 13 H 2.474090 3.511828 4.183618 4.206412 2.207667 14 H 4.299679 2.207636 2.523907 2.563771 3.511876 15 C 3.294894 3.022183 3.289050 4.080253 2.605520 16 H 4.142986 3.473682 3.501511 4.541396 2.822955 17 C 3.840080 2.604814 2.704475 3.625802 3.022227 18 H 4.895074 2.822800 2.478670 3.809619 3.473945 19 O 3.251757 4.301640 4.657194 5.304764 3.863642 20 O 4.063265 3.863247 4.043195 4.775230 4.302034 21 C 3.550061 4.630829 4.990998 5.561284 4.631256 22 H 4.547923 5.604211 5.841577 6.569208 5.604634 23 H 2.942446 4.815836 5.378305 5.607019 4.816230 11 12 13 14 15 11 H 0.000000 12 H 1.761650 0.000000 13 H 2.523769 2.564126 0.000000 14 H 4.183397 4.206699 4.833435 0.000000 15 C 2.704652 3.626806 2.365358 3.597085 0.000000 16 H 2.478429 3.809909 2.562434 4.404355 1.090954 17 C 3.288775 4.080382 3.597855 2.364013 1.520669 18 H 3.501332 4.541591 4.405071 2.561865 2.286558 19 O 4.043176 4.776109 2.893973 4.424559 1.436065 20 O 4.657169 5.305396 4.425781 2.892621 2.364247 21 C 4.991003 5.562162 4.026127 4.024740 2.350733 22 H 5.841564 6.570055 4.903926 4.902528 3.144106 23 H 5.378308 5.607986 4.086760 4.085537 2.949314 16 17 18 19 20 16 H 0.000000 17 C 2.286828 0.000000 18 H 2.655851 1.091060 0.000000 19 O 2.040946 2.364260 3.213173 0.000000 20 O 3.213481 1.436260 2.040881 2.319460 0.000000 21 C 3.183852 2.350801 3.183624 1.446515 1.446447 22 H 3.752610 3.144278 3.752352 2.065307 2.065260 23 H 3.910485 2.949307 3.910384 2.083650 2.083672 21 22 23 21 C 0.000000 22 H 1.098020 0.000000 23 H 1.098467 1.863368 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9893671 1.1109074 1.0173918 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.8965103247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000163 0.000000 0.000096 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710710882195E-01 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.93D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.48D-05 Max=7.72D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=2.05D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.49D-07 Max=3.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 33 RMS=4.65D-08 Max=4.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.09D-09 Max=5.64D-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 -0.002521427 -0.002875928 0.002712651 2 6 -0.045663299 -0.014006857 -0.036156113 3 6 -0.045796693 0.014071760 -0.036221036 4 6 -0.002515142 0.002883878 0.002729919 5 1 0.004225336 0.001019007 0.000834849 6 1 0.004230008 -0.001013747 0.000836309 7 6 -0.002146263 -0.000204632 -0.000356223 8 1 0.001735855 -0.000086793 -0.000074628 9 1 -0.001580760 0.000604788 0.002060158 10 6 -0.002144335 0.000209820 -0.000358525 11 1 0.001738194 0.000089936 -0.000076380 12 1 -0.001579943 -0.000608840 0.002061636 13 1 -0.001066115 0.000707835 -0.000674750 14 1 -0.001055648 -0.000704769 -0.000669098 15 6 0.040488103 -0.014833402 0.036122886 16 1 -0.001621932 0.002954173 -0.000661204 17 6 0.040375636 0.014751012 0.036066762 18 1 -0.001613536 -0.002951343 -0.000658211 19 8 0.004938157 0.002600909 -0.002627858 20 8 0.004947478 -0.002603200 -0.002630840 21 6 0.005963709 -0.000003802 -0.001858783 22 1 0.000515970 -0.000000105 -0.000318157 23 1 0.000146645 0.000000301 -0.000083366 ------------------------------------------------------------------- Cartesian Forces: Max 0.045796693 RMS 0.014124267 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005273 at pt 29 Maximum DWI gradient std dev = 0.001487248 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.32048 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626065 0.671613 1.472307 2 6 0 0.892680 1.316423 0.162639 3 6 0 0.894462 -1.316637 0.161550 4 6 0 0.626872 -0.673494 1.471663 5 1 0 0.310944 1.281809 2.308513 6 1 0 0.312334 -1.284834 2.307271 7 6 0 2.120744 0.772501 -0.577764 8 1 0 2.104552 1.152917 -1.617482 9 1 0 3.059033 1.153958 -0.136882 10 6 0 2.121504 -0.770633 -0.578746 11 1 0 2.105042 -1.149739 -1.618952 12 1 0 3.060469 -1.151733 -0.138978 13 1 0 0.857771 -2.414045 0.177660 14 1 0 0.855492 2.413871 0.180429 15 6 0 -0.454964 -0.764455 -0.846706 16 1 0 -0.373862 -1.315716 -1.787235 17 6 0 -0.455066 0.765373 -0.845623 18 1 0 -0.374648 1.317545 -1.785793 19 8 0 -1.706568 -1.159199 -0.254933 20 8 0 -1.707109 1.158965 -0.253574 21 6 0 -2.353112 -0.000563 0.319142 22 1 0 -3.398412 -0.000612 -0.017446 23 1 0 -2.196919 -0.001224 1.406531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483946 0.000000 3 C 2.396510 2.633061 0.000000 4 C 1.345108 2.396658 1.483790 0.000000 5 H 1.082073 2.223599 3.420799 2.150196 0.000000 6 H 2.150181 3.420934 2.223512 1.082087 2.566645 7 C 2.539101 1.533684 2.532756 2.919367 3.444614 8 H 3.458955 2.159675 3.275358 3.880996 4.318226 9 H 2.956599 2.192988 3.298223 3.441280 3.680801 10 C 2.919457 2.532876 1.533555 2.539200 3.978305 11 H 3.880796 3.275033 2.159525 3.458858 4.955421 12 H 3.441969 3.298799 2.192965 2.957240 4.412735 13 H 3.354263 3.730661 1.098139 2.181118 4.301034 14 H 2.181066 1.098223 3.730760 3.354307 2.471201 15 C 2.934065 2.676746 1.772692 2.559976 3.837866 16 H 3.946384 3.512021 2.325169 3.469054 4.898086 17 C 2.559382 1.771064 2.677759 2.934407 3.286648 18 H 3.468987 2.324330 3.513076 3.946935 4.151464 19 O 3.431678 3.613746 2.638864 2.943125 4.074326 20 O 2.942767 2.637599 3.615122 3.432465 3.263727 21 C 3.264522 3.506296 3.507652 3.265187 3.563603 22 H 4.343693 4.492269 4.493632 4.344321 4.562237 23 H 2.902805 3.581771 3.582866 2.903444 2.957891 6 7 8 9 10 6 H 0.000000 7 C 3.978241 0.000000 8 H 4.955640 1.107245 0.000000 9 H 4.412024 1.104660 1.761593 0.000000 10 C 3.444792 1.543134 2.186162 2.185922 0.000000 11 H 4.318250 2.186167 2.302656 2.900630 1.107259 12 H 3.681589 2.185931 2.900200 2.305693 1.104666 13 H 2.471409 3.509963 4.183325 4.204181 2.206801 14 H 4.301035 2.206766 2.526389 2.558059 3.510014 15 C 3.287418 3.011450 3.289610 4.065998 2.590372 16 H 4.151723 3.470811 3.502214 4.539574 2.825671 17 C 3.838359 2.589709 2.701407 3.605857 3.011520 18 H 4.898724 2.825489 2.490354 3.812589 3.471055 19 O 3.264451 4.299302 4.661229 5.298641 3.861344 20 O 4.075320 3.860947 4.048339 4.767574 4.299693 21 C 3.564634 4.627899 4.995177 5.552674 4.628325 22 H 4.563241 5.601137 5.845798 6.560937 5.601559 23 H 2.958943 4.814383 5.383247 5.598357 4.814778 11 12 13 14 15 11 H 0.000000 12 H 1.761581 0.000000 13 H 2.526256 2.558430 0.000000 14 H 4.183117 4.204459 4.827917 0.000000 15 C 2.701562 3.606817 2.343874 3.588043 0.000000 16 H 2.490147 3.812909 2.565942 4.392361 1.093189 17 C 3.289353 4.066156 3.588781 2.342624 1.529829 18 H 3.502026 4.539753 4.393036 2.565386 2.285401 19 O 4.048334 4.768453 2.887492 4.418203 1.439629 20 O 4.661209 5.299269 4.419386 2.886186 2.370488 21 C 4.995192 5.553550 4.019288 4.017943 2.354930 22 H 5.845795 6.561782 4.896715 4.895363 3.151985 23 H 5.383261 5.599321 4.082029 4.080835 2.948560 16 17 18 19 20 16 H 0.000000 17 C 2.285642 0.000000 18 H 2.633261 1.093288 0.000000 19 O 2.036800 2.370475 3.201844 0.000000 20 O 3.202141 1.439809 2.036737 2.318164 0.000000 21 C 3.175512 2.354977 3.175292 1.445689 1.445623 22 H 3.742934 3.152126 3.742691 2.064233 2.064189 23 H 3.905326 2.948546 3.905222 2.083702 2.083722 21 22 23 21 C 0.000000 22 H 1.098155 0.000000 23 H 1.098550 1.863141 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9950291 1.1153552 1.0206917 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.2353077918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000198 0.000000 0.000130 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.798498811399E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.85D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.15D-05 Max=6.79D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.99D-06 Max=9.87D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=2.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.23D-07 Max=3.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.37D-08 Max=3.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.65D-09 Max=5.22D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002098556 -0.002092298 0.001557349 2 6 -0.043595319 -0.013220430 -0.033381100 3 6 -0.043762107 0.013297854 -0.033471416 4 6 -0.002093686 0.002103254 0.001568785 5 1 0.004218791 0.000982836 0.000696930 6 1 0.004223777 -0.000977716 0.000697705 7 6 -0.003060452 -0.000240356 -0.000330392 8 1 0.001763599 -0.000030040 -0.000018880 9 1 -0.001722943 0.000587105 0.002195336 10 6 -0.003063459 0.000245564 -0.000333438 11 1 0.001766843 0.000033313 -0.000020782 12 1 -0.001723492 -0.000591983 0.002198102 13 1 -0.001209877 0.000699768 -0.000778636 14 1 -0.001199043 -0.000695842 -0.000772762 15 6 0.037663844 -0.012701059 0.034074303 16 1 -0.001130835 0.002799170 -0.000314933 17 6 0.037529492 0.012608062 0.033996825 18 1 -0.001124136 -0.002797438 -0.000314485 19 8 0.005802046 0.002569744 -0.002484531 20 8 0.005808991 -0.002574545 -0.002489826 21 6 0.006285775 -0.000005045 -0.001857954 22 1 0.000549309 -0.000000374 -0.000330450 23 1 0.000171434 0.000000457 -0.000085746 ------------------------------------------------------------------- Cartesian Forces: Max 0.043762107 RMS 0.013258080 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005380 at pt 29 Maximum DWI gradient std dev = 0.001401505 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.57832 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625398 0.670959 1.472671 2 6 0 0.877546 1.311877 0.151238 3 6 0 0.879262 -1.312062 0.150113 4 6 0 0.626206 -0.672835 1.472030 5 1 0 0.328791 1.285982 2.311335 6 1 0 0.330203 -1.288986 2.310095 7 6 0 2.119484 0.772410 -0.577865 8 1 0 2.112066 1.152931 -1.617465 9 1 0 3.051500 1.156398 -0.127275 10 6 0 2.120242 -0.770540 -0.578848 11 1 0 2.112572 -1.149739 -1.618944 12 1 0 3.052929 -1.154195 -0.129356 13 1 0 0.852353 -2.411175 0.174175 14 1 0 0.850120 2.411020 0.176970 15 6 0 -0.442073 -0.768615 -0.834940 16 1 0 -0.377711 -1.304316 -1.788234 17 6 0 -0.442226 0.769498 -0.833889 18 1 0 -0.378472 1.306148 -1.786794 19 8 0 -1.704903 -1.158520 -0.255576 20 8 0 -1.705442 1.158284 -0.254219 21 6 0 -2.350812 -0.000565 0.318481 22 1 0 -3.396005 -0.000614 -0.018877 23 1 0 -2.196129 -0.001221 1.406165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490147 0.000000 3 C 2.397076 2.623939 0.000000 4 C 1.343794 2.397237 1.490004 0.000000 5 H 1.081475 2.228861 3.423993 2.151710 0.000000 6 H 2.151697 3.424140 2.228794 1.081487 2.574968 7 C 2.539150 1.537864 2.532415 2.919021 3.437705 8 H 3.462863 2.162780 3.274191 3.884093 4.316624 9 H 2.946429 2.197230 3.299826 3.433062 3.657425 10 C 2.919111 2.532544 1.537745 2.539250 3.973882 11 H 3.883904 3.273895 2.162629 3.462779 4.955977 12 H 3.433742 3.300384 2.197238 2.947054 4.396859 13 H 3.352185 3.723207 1.099706 2.181145 4.302387 14 H 2.181090 1.099786 3.723292 3.352235 2.468402 15 C 2.921803 2.653749 1.735394 2.544111 3.835967 16 H 3.942263 3.490227 2.310245 3.469285 4.900536 17 C 2.543570 1.733911 2.654710 2.922180 3.279277 18 H 3.469198 2.309455 3.491207 3.942802 4.158761 19 O 3.429888 3.596859 2.620318 2.941867 4.086628 20 O 2.941505 2.619124 3.598164 3.430673 3.276656 21 C 3.262043 3.488949 3.490236 3.262707 3.578679 22 H 4.341360 4.473791 4.475082 4.341989 4.578135 23 H 2.901252 3.570230 3.571274 2.901892 2.975137 6 7 8 9 10 6 H 0.000000 7 C 3.973814 0.000000 8 H 4.956181 1.107077 0.000000 9 H 4.396150 1.104143 1.761594 0.000000 10 C 3.437880 1.542951 2.185986 2.187292 0.000000 11 H 4.316663 2.185990 2.302670 2.902573 1.107091 12 H 3.658187 2.187302 2.902158 2.310594 1.104147 13 H 2.468624 3.508048 4.183264 4.201749 2.205962 14 H 4.302392 2.205924 2.528892 2.552002 3.508104 15 C 3.280006 3.000403 3.290640 4.051113 2.575082 16 H 4.159048 3.466088 3.502316 4.535789 2.826181 17 C 3.836488 2.574474 2.699152 3.585403 3.000501 18 H 4.901168 2.825981 2.500986 3.813284 3.466315 19 O 3.277399 4.296312 4.665490 5.291377 3.858337 20 O 4.087626 3.857941 4.053621 4.758636 4.296697 21 C 3.579720 4.624335 4.999572 5.542764 4.624758 22 H 4.579152 5.597379 5.850214 6.551393 5.597798 23 H 2.976202 4.812421 5.388409 5.588302 4.812815 11 12 13 14 15 11 H 0.000000 12 H 1.761580 0.000000 13 H 2.528764 2.552384 0.000000 14 H 4.183073 4.202019 4.822196 0.000000 15 C 2.699283 3.586302 2.322037 3.578240 0.000000 16 H 2.500812 3.813621 2.566952 4.378735 1.095394 17 C 3.290407 4.051305 3.578940 2.320903 1.538113 18 H 3.502121 4.535957 4.379363 2.566428 2.283575 19 O 4.053635 4.759508 2.879824 4.410992 1.443062 20 O 4.665477 5.291998 4.412128 2.878571 2.376189 21 C 4.999601 5.543630 4.011499 4.010204 2.358721 22 H 5.850224 6.552229 4.888417 4.887118 3.159351 23 H 5.388439 5.589256 4.076630 4.075471 2.947567 16 17 18 19 20 16 H 0.000000 17 C 2.283778 0.000000 18 H 2.610465 1.095484 0.000000 19 O 2.032667 2.376142 3.190397 0.000000 20 O 3.190685 1.443221 2.032610 2.316804 0.000000 21 C 3.167198 2.358740 3.166987 1.444853 1.444790 22 H 3.733680 3.159451 3.733452 2.063153 2.063112 23 H 3.899857 2.947545 3.899754 2.083753 2.083770 21 22 23 21 C 0.000000 22 H 1.098289 0.000000 23 H 1.098628 1.862914 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0010026 1.1201051 1.0241994 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6076725959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000234 0.000000 0.000164 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.879984703561E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.91D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.78D-06 Max=7.92D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.96D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=2.99D-07 Max=2.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.14D-08 Max=3.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.24D-09 Max=4.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001631152 -0.001485354 0.000534726 2 6 -0.040305494 -0.011921877 -0.029820713 3 6 -0.040501611 0.012010703 -0.029933999 4 6 -0.001629095 0.001499276 0.000538892 5 1 0.004138063 0.000921618 0.000551502 6 1 0.004143175 -0.000916857 0.000551313 7 6 -0.003911846 -0.000253870 -0.000233813 8 1 0.001742723 0.000031422 0.000046257 9 1 -0.001822227 0.000542313 0.002275942 10 6 -0.003921237 0.000259256 -0.000237870 11 1 0.001746883 -0.000028118 0.000044294 12 1 -0.001824541 -0.000548018 0.002280208 13 1 -0.001313978 0.000652018 -0.000842661 14 1 -0.001302800 -0.000647231 -0.000836526 15 6 0.033770534 -0.010429540 0.031063514 16 1 -0.000687473 0.002587798 -0.000056679 17 6 0.033619532 0.010328703 0.030967342 18 1 -0.000682779 -0.002587588 -0.000058768 19 8 0.006546362 0.002465893 -0.002291154 20 8 0.006550087 -0.002473951 -0.002299147 21 6 0.006505093 -0.000006512 -0.001818494 22 1 0.000574516 -0.000000700 -0.000337244 23 1 0.000197266 0.000000616 -0.000086922 ------------------------------------------------------------------- Cartesian Forces: Max 0.040501611 RMS 0.012052370 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005700 at pt 19 Maximum DWI gradient std dev = 0.001440281 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.83616 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.624855 0.670446 1.472695 2 6 0 0.862240 1.307434 0.140114 3 6 0 0.863873 -1.307581 0.138939 4 6 0 0.625662 -0.672316 1.472054 5 1 0 0.348101 1.290293 2.313812 6 1 0 0.349537 -1.293277 2.312569 7 6 0 2.117756 0.772309 -0.577922 8 1 0 2.120216 1.153249 -1.617128 9 1 0 3.042773 1.158839 -0.116325 10 6 0 2.118509 -0.770436 -0.578907 11 1 0 2.120743 -1.150041 -1.618617 12 1 0 3.044187 -1.156666 -0.118382 13 1 0 0.845930 -2.408293 0.170094 14 1 0 0.843752 2.408163 0.172919 15 6 0 -0.429475 -0.772319 -0.823234 16 1 0 -0.380044 -1.292728 -1.788317 17 6 0 -0.429691 0.773161 -0.822224 18 1 0 -0.380788 1.294557 -1.786891 19 8 0 -1.702847 -1.157807 -0.256227 20 8 0 -1.703386 1.157568 -0.254873 21 6 0 -2.348185 -0.000568 0.317769 22 1 0 -3.393227 -0.000618 -0.020487 23 1 0 -2.195121 -0.001218 1.405755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495954 0.000000 3 C 2.397629 2.615016 0.000000 4 C 1.342762 2.397800 1.495828 0.000000 5 H 1.080871 2.233741 3.427104 2.153470 0.000000 6 H 2.153460 3.427261 2.233699 1.080880 2.583570 7 C 2.538536 1.542160 2.532204 2.918165 3.429594 8 H 3.466441 2.166604 3.273813 3.887084 4.314100 9 H 2.934254 2.200584 3.300908 3.423230 3.630993 10 C 2.918256 2.532340 1.542057 2.538634 3.968473 11 H 3.886909 3.273553 2.166459 3.466372 4.955955 12 H 3.423892 3.301439 2.200627 2.934850 4.378591 13 H 3.350265 3.715884 1.101299 2.181108 4.303824 14 H 2.181054 1.101373 3.715954 3.350324 2.465507 15 C 2.909376 2.630957 1.698538 2.528174 3.834064 16 H 3.936759 3.467414 2.293876 3.467906 4.902005 17 C 2.527701 1.697241 2.631849 2.909792 3.272172 18 H 3.467814 2.293170 3.468303 3.937290 4.164980 19 O 3.427809 3.579689 2.601277 2.940173 4.099352 20 O 2.939810 2.600175 3.580903 3.428589 3.290039 21 C 3.259306 3.471204 3.472402 3.259967 3.594505 22 H 4.338767 4.454862 4.456060 4.339393 4.594882 23 H 2.899634 3.558352 3.559333 2.900274 2.993417 6 7 8 9 10 6 H 0.000000 7 C 3.968398 0.000000 8 H 4.956138 1.106828 0.000000 9 H 4.377890 1.103691 1.761690 0.000000 10 C 3.429761 1.542745 2.185971 2.188687 0.000000 11 H 4.314152 2.185974 2.303290 2.904814 1.106843 12 H 3.631711 2.188697 2.904422 2.315507 1.103692 13 H 2.465738 3.506180 4.183604 4.199118 2.205229 14 H 4.303836 2.205192 2.531490 2.545618 3.506243 15 C 3.272845 2.989053 3.292264 4.035542 2.559673 16 H 4.165279 3.459543 3.501915 4.530057 2.824576 17 C 3.834617 2.559135 2.697844 3.564414 2.989184 18 H 4.902634 2.824371 2.510738 3.811821 3.459755 19 O 3.290797 4.292534 4.669994 5.282740 3.854471 20 O 4.100352 3.854078 4.059026 4.748182 4.292911 21 C 3.595556 4.619982 5.004170 5.531283 4.620398 22 H 4.595911 5.592771 5.854803 6.540308 5.593182 23 H 2.994497 4.809806 5.393769 5.576558 4.810196 11 12 13 14 15 11 H 0.000000 12 H 1.761675 0.000000 13 H 2.531370 2.546002 0.000000 14 H 4.183434 4.199378 4.816458 0.000000 15 C 2.697948 3.565231 2.299950 3.567757 0.000000 16 H 2.510596 3.812159 2.565711 4.363567 1.097568 17 C 3.292060 4.035772 3.568411 2.298956 1.545480 18 H 3.501718 4.530217 4.364141 2.565243 2.281004 19 O 4.059065 4.749036 2.870842 4.402894 1.446228 20 O 4.669992 5.283348 4.403972 2.869653 2.381249 21 C 5.004217 5.532130 4.002663 4.001428 2.361976 22 H 5.854832 6.541126 4.878901 4.877666 3.166030 23 H 5.393821 5.577491 4.070486 4.069367 2.946267 16 17 18 19 20 16 H 0.000000 17 C 2.281161 0.000000 18 H 2.587285 1.097646 0.000000 19 O 2.028623 2.381159 3.178814 0.000000 20 O 3.179093 1.446360 2.028574 2.315375 0.000000 21 C 3.158932 2.361961 3.158733 1.443999 1.443940 22 H 3.724787 3.166080 3.724574 2.062048 2.062012 23 H 3.894175 2.946235 3.894076 2.083799 2.083812 21 22 23 21 C 0.000000 22 H 1.098422 0.000000 23 H 1.098701 1.862693 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0072444 1.1252017 1.0279495 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.0154435763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000273 0.000000 0.000197 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.953050248905E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.82D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.74D-05 Max=5.41D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.87D-06 Max=6.90D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.73D-07 Max=2.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.94D-08 Max=3.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.93D-09 Max=3.98D-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 -0.001104524 -0.001010001 -0.000322829 2 6 -0.035738331 -0.010088484 -0.025449024 3 6 -0.035954514 0.010185464 -0.025579019 4 6 -0.001106668 0.001026856 -0.000327092 5 1 0.003973300 0.000832031 0.000405686 6 1 0.003978270 -0.000827856 0.000404253 7 6 -0.004653042 -0.000240077 -0.000052666 8 1 0.001666996 0.000093871 0.000119185 9 1 -0.001865617 0.000468024 0.002289037 10 6 -0.004670054 0.000245820 -0.000057976 11 1 0.001671981 -0.000090661 0.000117291 12 1 -0.001870059 -0.000474493 0.002294919 13 1 -0.001368203 0.000562246 -0.000859684 14 1 -0.001356785 -0.000556755 -0.000853321 15 6 0.028781463 -0.008024321 0.027015876 16 1 -0.000313753 0.002323743 0.000105528 17 6 0.028623514 0.007920565 0.026907261 18 1 -0.000311073 -0.002325315 0.000101231 19 8 0.007104354 0.002275263 -0.002045538 20 8 0.007104317 -0.002287357 -0.002056656 21 6 0.006595640 -0.000008252 -0.001733694 22 1 0.000588712 -0.000001070 -0.000336319 23 1 0.000224078 0.000000762 -0.000086450 ------------------------------------------------------------------- Cartesian Forces: Max 0.035954514 RMS 0.010491460 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006138 at pt 19 Maximum DWI gradient std dev = 0.001655645 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 3.09398 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.624486 0.670045 1.472363 2 6 0 0.846779 1.303222 0.129339 3 6 0 0.848309 -1.303323 0.128101 4 6 0 0.625292 -0.671907 1.471718 5 1 0 0.369481 1.294776 2.315965 6 1 0 0.370944 -1.297739 2.314710 7 6 0 2.115422 0.772203 -0.577879 8 1 0 2.129149 1.153969 -1.616328 9 1 0 3.032556 1.161198 -0.103659 10 6 0 2.116165 -0.770328 -0.578867 11 1 0 2.129706 -1.150744 -1.617828 12 1 0 3.033939 -1.159063 -0.105678 13 1 0 0.838282 -2.405532 0.165377 14 1 0 0.836167 2.405434 0.168238 15 6 0 -0.417330 -0.775501 -0.811697 16 1 0 -0.380923 -1.280794 -1.787765 17 6 0 -0.417619 0.776295 -0.810740 18 1 0 -0.381657 1.282608 -1.786366 19 8 0 -1.700292 -1.157059 -0.256892 20 8 0 -1.700832 1.156815 -0.255542 21 6 0 -2.345107 -0.000573 0.316990 22 1 0 -3.389940 -0.000625 -0.022336 23 1 0 -2.193788 -0.001213 1.405286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501346 0.000000 3 C 2.398190 2.606545 0.000000 4 C 1.341952 2.398368 1.501242 0.000000 5 H 1.080269 2.238128 3.430181 2.155466 0.000000 6 H 2.155459 3.430344 2.238117 1.080275 2.592515 7 C 2.537089 1.546478 2.532152 2.916640 3.419901 8 H 3.469612 2.171199 3.274426 3.889915 4.310358 9 H 2.919568 2.202744 3.301289 3.411306 3.600610 10 C 2.916731 2.532292 1.546398 2.537181 3.961768 11 H 3.889761 3.274209 2.171067 3.469559 4.955168 12 H 3.411937 3.301780 2.202827 2.920117 4.357180 13 H 3.348596 3.708939 1.102885 2.181135 4.305471 14 H 2.181084 1.102950 3.708994 3.348665 2.462537 15 C 2.896880 2.608565 1.662426 2.512325 3.832413 16 H 3.930020 3.443788 2.276414 3.465175 4.902781 17 C 2.511938 1.661356 2.609369 2.897338 3.265675 18 H 3.465094 2.275831 3.444567 3.930545 4.170549 19 O 3.425380 3.562265 2.581662 2.937994 4.112791 20 O 2.937636 2.580676 3.563366 3.426150 3.304221 21 C 3.256241 3.453003 3.454090 3.256894 3.611485 22 H 4.335844 4.435404 4.436485 4.336462 4.612913 23 H 2.897888 3.546074 3.546976 2.898526 3.013183 6 7 8 9 10 6 H 0.000000 7 C 3.961684 0.000000 8 H 4.955322 1.106485 0.000000 9 H 4.356496 1.103330 1.761920 0.000000 10 C 3.420050 1.542532 2.186187 2.190066 0.000000 11 H 4.310419 2.186189 2.304713 2.907390 1.106499 12 H 3.601258 2.190077 2.907030 2.320262 1.103328 13 H 2.462772 3.504500 4.184598 4.196282 2.204717 14 H 4.305493 2.204683 2.534294 2.538932 3.504572 15 C 3.266272 2.977397 3.294669 4.019183 2.544176 16 H 4.170838 3.451139 3.501132 4.522320 2.820896 17 C 3.833000 2.543725 2.697710 3.542855 2.977561 18 H 4.903410 2.820701 2.519843 3.808293 3.451335 19 O 3.304988 4.287745 4.674777 5.272348 3.849490 20 O 4.113792 3.849106 4.064542 4.735826 4.288109 21 C 3.612542 4.614574 5.008958 5.517782 4.614979 22 H 4.613950 5.587030 5.859543 6.527243 5.587428 23 H 3.014279 4.806288 5.399295 5.562624 4.806671 11 12 13 14 15 11 H 0.000000 12 H 1.761903 0.000000 13 H 2.534185 2.539305 0.000000 14 H 4.184457 4.196531 4.810968 0.000000 15 C 2.697786 3.543564 2.277770 3.556666 0.000000 16 H 2.519733 3.808611 2.562471 4.346899 1.099707 17 C 3.294501 4.019450 3.557263 2.276944 1.551796 18 H 3.500936 4.522474 4.347405 2.562091 2.277513 19 O 4.064613 4.736646 2.860306 4.393828 1.448926 20 O 4.674791 5.272932 4.394837 2.859196 2.385483 21 C 5.009029 5.518595 3.992591 3.991429 2.364481 22 H 5.859596 6.528028 4.867923 4.866767 3.171739 23 H 5.399374 5.563520 4.063443 4.062372 2.944543 16 17 18 19 20 16 H 0.000000 17 C 2.277617 0.000000 18 H 2.563402 1.099770 0.000000 19 O 2.024751 2.385342 3.167028 0.000000 20 O 3.167302 1.449025 2.024715 2.313875 0.000000 21 C 3.150711 2.364425 3.150523 1.443117 1.443063 22 H 3.716148 3.171731 3.715946 2.060889 2.060859 23 H 3.888365 2.944497 3.888272 2.083831 2.083839 21 22 23 21 C 0.000000 22 H 1.098552 0.000000 23 H 1.098766 1.862494 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0136945 1.1307245 1.0320010 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.4620925373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000319 0.000000 0.000235 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101549079511 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.64D-05 Max=5.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.25D-06 Max=5.66D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.41D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.70D-08 Max=3.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.70D-09 Max=4.34D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000495789 -0.000629012 -0.000975522 2 6 -0.029855980 -0.007715088 -0.020263821 3 6 -0.030075758 0.007813840 -0.020399107 4 6 -0.000503432 0.000648750 -0.000988829 5 1 0.003705664 0.000706954 0.000266436 6 1 0.003710092 -0.000703584 0.000263564 7 6 -0.005221495 -0.000190992 0.000234284 8 1 0.001526524 0.000152367 0.000197980 9 1 -0.001833983 0.000360563 0.002214764 10 6 -0.005246820 0.000197212 0.000227659 11 1 0.001532074 -0.000149408 0.000196323 12 1 -0.001840774 -0.000367609 0.002222201 13 1 -0.001360065 0.000429801 -0.000821402 14 1 -0.001348692 -0.000423976 -0.000814985 15 6 0.022701248 -0.005510700 0.021856709 16 1 -0.000027732 0.002003428 0.000168262 17 6 0.022552201 0.005411990 0.021746905 18 1 -0.000026735 -0.002006796 0.000162476 19 8 0.007381710 0.001974907 -0.001741250 20 8 0.007377819 -0.001991824 -0.001755889 21 6 0.006511229 -0.000010227 -0.001589741 22 1 0.000586938 -0.000001460 -0.000323584 23 1 0.000251755 0.000000862 -0.000083433 ------------------------------------------------------------------- Cartesian Forces: Max 0.030075758 RMS 0.008570116 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006559 at pt 19 Maximum DWI gradient std dev = 0.002175173 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 3.35176 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.624420 0.669741 1.471628 2 6 0 0.831185 1.299475 0.119071 3 6 0 0.832588 -1.299519 0.117755 4 6 0 0.625219 -0.671591 1.470972 5 1 0 0.393997 1.299445 2.317856 6 1 0 0.395487 -1.302389 2.316577 7 6 0 2.112218 0.772112 -0.577612 8 1 0 2.139116 1.155265 -1.614799 9 1 0 3.020350 1.163294 -0.088623 10 6 0 2.112943 -0.770233 -0.578604 11 1 0 2.139712 -1.152020 -1.616310 12 1 0 3.021679 -1.161210 -0.090585 13 1 0 0.828993 -2.403119 0.159946 14 1 0 0.826957 2.403062 0.162851 15 6 0 -0.405940 -0.778014 -0.800578 16 1 0 -0.380380 -1.268275 -1.786964 17 6 0 -0.406310 0.778755 -0.799682 18 1 0 -0.381111 1.270060 -1.785607 19 8 0 -1.697045 -1.156285 -0.257576 20 8 0 -1.697587 1.156032 -0.256234 21 6 0 -2.341359 -0.000579 0.316120 22 1 0 -3.385901 -0.000637 -0.024506 23 1 0 -2.191912 -0.001207 1.404732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506229 0.000000 3 C 2.398810 2.598994 0.000000 4 C 1.341333 2.398991 1.506151 0.000000 5 H 1.079687 2.241827 3.433281 2.157698 0.000000 6 H 2.157695 3.433447 2.241848 1.079691 2.601835 7 C 2.534444 1.550653 2.532320 2.914128 3.407947 8 H 3.472185 2.176646 3.276388 3.892463 4.304882 9 H 2.901458 2.203208 3.300658 3.396438 3.564745 10 C 2.914220 2.532459 1.550602 2.534524 3.953205 11 H 3.892337 3.276221 2.176537 3.472148 4.953269 12 H 3.397020 3.301090 2.203328 2.901932 4.331296 13 H 3.347362 3.702820 1.104412 2.181400 4.307526 14 H 2.181357 1.104463 3.702860 3.347442 2.459567 15 C 2.884537 2.586927 1.627653 2.496908 3.831497 16 H 3.922238 3.419678 2.258368 3.461417 4.903305 17 C 2.496625 1.626853 2.587621 2.885034 3.260468 18 H 3.461365 2.257947 3.420320 3.922755 4.176130 19 O 3.422531 3.544653 2.561335 2.935254 4.127459 20 O 2.934911 2.560492 3.545615 3.423284 3.319824 21 C 3.252749 3.434240 3.435191 3.253387 3.630315 22 H 4.332494 4.415283 4.416219 4.333096 4.632980 23 H 2.895923 3.533244 3.534052 2.896555 3.035196 6 7 8 9 10 6 H 0.000000 7 C 3.953107 0.000000 8 H 4.953385 1.106022 0.000000 9 H 4.330645 1.103104 1.762342 0.000000 10 C 3.408067 1.542346 2.186762 2.191346 0.000000 11 H 4.304943 2.186764 2.307285 2.910332 1.106034 12 H 3.565283 2.191358 2.910018 2.324506 1.103099 13 H 2.459795 3.503249 4.186673 4.193225 2.204609 14 H 4.307560 2.204581 2.537479 2.532041 3.503329 15 C 3.260967 2.965422 3.298156 4.001877 2.528657 16 H 4.176384 3.440749 3.500149 4.512411 2.815109 17 C 3.832115 2.528308 2.699142 3.520720 2.965615 18 H 4.903928 2.814941 2.528616 3.802774 3.440924 19 O 3.320588 4.281544 4.679898 5.259544 3.842929 20 O 4.128456 3.842563 4.070134 4.720919 4.281888 21 C 3.631372 4.607619 5.013889 5.501485 4.608004 22 H 4.634019 5.579640 5.864380 6.511444 5.580017 23 H 3.036308 4.801380 5.404887 5.545615 4.801750 11 12 13 14 15 11 H 0.000000 12 H 1.762325 0.000000 13 H 2.537384 2.532385 0.000000 14 H 4.186568 4.193456 4.806182 0.000000 15 C 2.699194 3.521293 2.255799 3.545064 0.000000 16 H 2.528537 3.803048 2.557521 4.328759 1.101802 17 C 3.298030 4.002174 3.545586 2.255170 1.556769 18 H 3.499955 4.512555 4.329177 2.557266 2.272775 19 O 4.070244 4.721681 2.847769 4.383640 1.450824 20 O 4.679934 5.260088 4.384561 2.846760 2.388556 21 C 5.013991 5.502241 3.980920 3.979851 2.365854 22 H 5.864463 6.512172 4.855026 4.853973 3.175968 23 H 5.405001 5.546451 4.055187 4.054177 2.942196 16 17 18 19 20 16 H 0.000000 17 C 2.272824 0.000000 18 H 2.538335 1.101845 0.000000 19 O 2.021182 2.388358 3.154950 0.000000 20 O 3.155224 1.450887 2.021161 2.312318 0.000000 21 C 3.142524 2.365754 3.142348 1.442194 1.442145 22 H 3.707604 3.175896 3.707413 2.059631 2.059608 23 H 3.882530 2.942135 3.882446 2.083835 2.083835 21 22 23 21 C 0.000000 22 H 1.098679 0.000000 23 H 1.098823 1.862347 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0202351 1.1368145 1.0364555 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9531349249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000378 0.000000 0.000283 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106516240048 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.84D-04 Max=2.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.59D-05 Max=4.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.90D-06 Max=4.69D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.32D-06 Max=1.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.32D-08 Max=2.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.56D-09 Max=4.69D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000225536 -0.000313795 -0.001362994 2 6 -0.022724556 -0.004861994 -0.014364698 3 6 -0.022922765 0.004952121 -0.014487766 4 6 0.000211412 0.000336181 -0.001384806 5 1 0.003301832 0.000533946 0.000140481 6 1 0.003305138 -0.000531511 0.000136175 7 6 -0.005517699 -0.000095209 0.000657577 8 1 0.001305434 0.000198481 0.000279356 9 1 -0.001697897 0.000215908 0.002020626 10 6 -0.005550842 0.000101794 0.000650002 11 1 0.001311023 -0.000195971 0.000278170 12 1 -0.001706915 -0.000223096 0.002029164 13 1 -0.001272379 0.000258886 -0.000716939 14 1 -0.001261641 -0.000253391 -0.000710875 15 6 0.015673728 -0.002991075 0.015574934 16 1 0.000153173 0.001614051 0.000133765 17 6 0.015556160 0.002909055 0.015481142 18 1 0.000153247 -0.001618755 0.000127729 19 8 0.007227986 0.001529060 -0.001367089 20 8 0.007220958 -0.001551510 -0.001385490 21 6 0.006169151 -0.000012227 -0.001360954 22 1 0.000560308 -0.000001809 -0.000291296 23 1 0.000279609 0.000000861 -0.000076215 ------------------------------------------------------------------- Cartesian Forces: Max 0.022922765 RMS 0.006327935 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006690 at pt 19 Maximum DWI gradient std dev = 0.003329942 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 3.60942 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625001 0.669544 1.470394 2 6 0 0.815543 1.296697 0.109688 3 6 0 0.816800 -1.296673 0.108280 4 6 0 0.625785 -0.671373 1.469717 5 1 0 0.423576 1.304188 2.319673 6 1 0 0.425089 -1.307115 2.318348 7 6 0 2.107613 0.772084 -0.576803 8 1 0 2.150456 1.157460 -1.611964 9 1 0 3.005362 1.164668 -0.070087 10 6 0 2.108308 -0.770200 -0.577801 11 1 0 2.151105 -1.154195 -1.613487 12 1 0 3.006600 -1.162654 -0.071961 13 1 0 0.817273 -2.401517 0.153724 14 1 0 0.815336 2.401510 0.156685 15 6 0 -0.395967 -0.779565 -0.790561 16 1 0 -0.378437 -1.254943 -1.786603 17 6 0 -0.396414 0.780248 -0.789731 18 1 0 -0.379168 1.256681 -1.785298 19 8 0 -1.692764 -1.155536 -0.258280 20 8 0 -1.693311 1.155267 -0.256950 21 6 0 -2.336517 -0.000590 0.315138 22 1 0 -3.380664 -0.000656 -0.027083 23 1 0 -2.188989 -0.001200 1.404059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510347 0.000000 3 C 2.399614 2.593371 0.000000 4 C 1.340917 2.399789 1.510297 0.000000 5 H 1.079176 2.244489 3.436476 2.160129 0.000000 6 H 2.160132 3.436637 2.244537 1.079176 2.611304 7 C 2.529756 1.554327 2.532843 2.909919 3.392446 8 H 3.473616 2.182994 3.280343 3.894356 4.296675 9 H 2.878255 2.201149 3.298458 3.377045 3.520801 10 C 2.910010 2.532971 1.554309 2.529816 3.941670 11 H 3.894269 3.280232 2.182923 3.473595 4.949520 12 H 3.377547 3.298808 2.201289 2.878612 4.298516 13 H 3.346939 3.698477 1.105778 2.182179 4.310288 14 H 2.182147 1.105813 3.698501 3.347028 2.456849 15 C 2.873014 2.566918 1.595656 2.482849 3.832393 16 H 3.913894 3.395935 2.240740 3.457259 4.904476 17 C 2.482682 1.595153 2.567473 2.873535 3.258111 18 H 3.457256 2.240515 3.396409 3.914390 4.182995 19 O 3.419249 3.527102 2.540117 2.931903 4.144271 20 O 2.931589 2.539443 3.527897 3.419971 3.338019 21 C 3.248735 3.414769 3.415556 3.249344 3.652221 22 H 4.328621 4.394313 4.395075 4.329192 4.656407 23 H 2.893585 3.519538 3.520236 2.894201 3.060700 6 7 8 9 10 6 H 0.000000 7 C 3.941555 0.000000 8 H 4.949583 1.105400 0.000000 9 H 4.297923 1.103103 1.763037 0.000000 10 C 3.392518 1.542284 2.187954 2.192303 0.000000 11 H 4.296724 2.187957 2.311656 2.913583 1.105409 12 H 3.521171 2.192317 2.913335 2.327324 1.103097 13 H 2.457055 3.502912 4.190627 4.189929 2.205243 14 H 4.310334 2.205224 2.541324 2.525355 3.502997 15 C 3.258490 2.953171 3.303187 3.983487 2.513314 16 H 4.183181 3.428251 3.499356 4.500116 2.807148 17 C 3.833029 2.513077 2.702759 3.498249 2.953377 18 H 4.905078 2.807022 2.537496 3.795452 3.428386 19 O 3.338756 4.273177 4.685377 5.243200 3.833891 20 O 4.145251 3.833557 4.075612 4.702396 4.273485 21 C 3.653262 4.598138 5.018738 5.481049 4.598489 22 H 4.657428 5.569605 5.869103 6.491622 5.569946 23 H 3.061820 4.794014 5.410145 5.523915 4.794360 11 12 13 14 15 11 H 0.000000 12 H 1.763022 0.000000 13 H 2.541251 2.525643 0.000000 14 H 4.190564 4.190130 4.803029 0.000000 15 C 2.702800 3.498658 2.234805 3.533238 0.000000 16 H 2.537460 3.795654 2.551318 4.309422 1.103808 17 C 3.303104 3.983789 3.533663 2.234397 1.559814 18 H 3.499160 4.500237 4.309720 2.551230 2.266293 19 O 4.075771 4.703061 2.832402 4.372109 1.451330 20 O 4.685439 5.243676 4.372916 2.831523 2.389857 21 C 5.018879 5.481709 3.966975 3.966027 2.365398 22 H 5.869224 6.492257 4.839369 4.838449 3.177737 23 H 5.410304 5.524650 4.045055 4.044122 2.938901 16 17 18 19 20 16 H 0.000000 17 C 2.266293 0.000000 18 H 2.511624 1.103830 0.000000 19 O 2.018194 2.389607 3.142628 0.000000 20 O 3.142904 1.451356 2.018194 2.310803 0.000000 21 C 3.134453 2.365257 3.134291 1.441224 1.441182 22 H 3.698988 3.177608 3.698810 2.058205 2.058193 23 H 3.876892 2.938826 3.876818 2.083771 2.083761 21 22 23 21 C 0.000000 22 H 1.098799 0.000000 23 H 1.098869 1.862325 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0265292 1.1437082 1.0414748 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.4936437760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000464 0.000000 0.000355 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110046750283 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.31D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.85D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.76D-06 Max=5.04D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.75D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.87D-08 Max=2.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.12D-09 Max=3.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001080093 -0.000048610 -0.001384808 2 6 -0.014758954 -0.001796525 -0.008160784 3 6 -0.014904379 0.001864144 -0.008250240 4 6 0.001059398 0.000072769 -0.001412159 5 1 0.002706421 0.000295968 0.000031513 6 1 0.002707757 -0.000294366 0.000026277 7 6 -0.005354071 0.000056716 0.001243811 8 1 0.000980734 0.000214295 0.000354870 9 1 -0.001413843 0.000037304 0.001654188 10 6 -0.005391869 -0.000050533 0.001236607 11 1 0.000985391 -0.000212475 0.000354451 12 1 -0.001424149 -0.000043728 0.001662570 13 1 -0.001080955 0.000068839 -0.000533521 14 1 -0.001071922 -0.000064617 -0.000528578 15 6 0.008273195 -0.000775743 0.008432793 16 1 0.000209736 0.001133546 0.000018257 17 6 0.008211832 0.000724372 0.008375967 18 1 0.000210106 -0.001138250 0.000013812 19 8 0.006382879 0.000893652 -0.000912147 20 8 0.006374725 -0.000921853 -0.000934004 21 6 0.005421179 -0.000013590 -0.001003086 22 1 0.000492307 -0.000001975 -0.000224133 23 1 0.000304390 0.000000658 -0.000061656 ------------------------------------------------------------------- Cartesian Forces: Max 0.014904379 RMS 0.003945926 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005907 at pt 28 Maximum DWI gradient std dev = 0.006055461 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25719 NET REACTION COORDINATE UP TO THIS POINT = 3.86661 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627264 0.669496 1.468587 2 6 0 0.800324 1.296040 0.102194 3 6 0 0.801425 -1.295944 0.100691 4 6 0 0.628016 -0.671292 1.467872 5 1 0 0.460942 1.308225 2.321987 6 1 0 0.462453 -1.311134 2.320582 7 6 0 2.100626 0.772266 -0.574506 8 1 0 2.163023 1.161001 -1.606547 9 1 0 2.986972 1.164108 -0.046790 10 6 0 2.101268 -0.770373 -0.575512 11 1 0 2.163730 -1.157715 -1.608079 12 1 0 2.988062 -1.162188 -0.048537 13 1 0 0.801887 -2.401735 0.147059 14 1 0 0.800075 2.401784 0.150085 15 6 0 -0.388984 -0.779722 -0.783819 16 1 0 -0.375450 -1.241475 -1.788197 17 6 0 -0.389475 0.780359 -0.783036 18 1 0 -0.376162 1.243156 -1.786939 19 8 0 -1.687022 -1.155056 -0.258949 20 8 0 -1.687577 1.154755 -0.257643 21 6 0 -2.329864 -0.000609 0.314129 22 1 0 -3.373567 -0.000687 -0.029767 23 1 0 -2.183747 -0.001193 1.403272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513121 0.000000 3 C 2.400922 2.591984 0.000000 4 C 1.340788 2.401075 1.513091 0.000000 5 H 1.078855 2.245620 3.439735 2.162385 0.000000 6 H 2.162396 3.439877 2.245673 1.078853 2.619359 7 C 2.521029 1.556614 2.534030 2.902369 3.371274 8 H 3.472259 2.189744 3.287125 3.894303 4.283939 9 H 2.847671 2.195685 3.293968 3.350757 3.465935 10 C 2.902456 2.534128 1.556621 2.521053 3.925142 11 H 3.894265 3.287068 2.189721 3.472247 4.942242 12 H 3.351134 3.294207 2.195802 2.847858 4.255427 13 H 3.348043 3.698048 1.106763 2.183853 4.313972 14 H 2.183834 1.106781 3.698058 3.348128 2.455207 15 C 2.864669 2.551129 1.570324 2.473087 3.837698 16 H 3.906903 3.375649 2.226185 3.454568 4.908578 17 C 2.473026 1.570090 2.551519 2.865164 3.262365 18 H 3.454620 2.226149 3.375927 3.907336 4.193835 19 O 3.416035 3.510725 2.518245 2.928368 4.164461 20 O 2.928111 2.517756 3.511332 3.416697 3.360681 21 C 3.244445 3.394745 3.395352 3.244995 3.678742 22 H 4.324449 4.372675 4.373244 4.324962 4.684811 23 H 2.890653 3.504325 3.504903 2.891230 3.090791 6 7 8 9 10 6 H 0.000000 7 C 3.925010 0.000000 8 H 4.942240 1.104589 0.000000 9 H 4.254935 1.103465 1.764013 0.000000 10 C 3.371276 1.542640 2.190218 2.192313 0.000000 11 H 4.283954 2.190224 2.318716 2.916541 1.104594 12 H 3.466066 2.192328 2.916384 2.326297 1.103460 13 H 2.455368 3.504520 4.197728 4.186575 2.207225 14 H 4.314024 2.207214 2.546159 2.520540 3.504594 15 C 3.262615 2.941196 3.309989 3.964690 2.498967 16 H 4.193925 3.414550 3.499820 4.486114 2.797620 17 C 3.838303 2.498831 2.708931 3.477028 2.941367 18 H 4.909114 2.797537 2.546911 3.787485 3.414604 19 O 3.361337 4.261505 4.690734 5.222045 3.820908 20 O 4.165391 3.820626 4.080037 4.679312 4.261749 21 C 3.679724 4.584348 5.022387 5.454867 4.584641 22 H 4.685772 5.555267 5.872784 6.466336 5.555545 23 H 3.091889 4.781809 5.413328 5.495175 4.782111 11 12 13 14 15 11 H 0.000000 12 H 1.764005 0.000000 13 H 2.546117 2.520733 0.000000 14 H 4.197705 4.186722 4.803521 0.000000 15 C 2.708990 3.477264 2.217124 3.522502 0.000000 16 H 2.546938 3.787601 2.545102 4.290937 1.105520 17 C 3.309936 3.964939 3.522804 2.216927 1.560081 18 H 3.499603 4.486171 4.291082 2.545195 2.257974 19 O 4.080251 4.679823 2.813134 4.359366 1.449575 20 O 4.690816 5.222409 4.360027 2.812426 2.388599 21 C 5.022565 5.455377 3.949834 3.949041 2.362101 22 H 5.872941 6.466821 4.819826 4.819077 3.175410 23 H 5.413532 5.495750 4.031710 4.030877 2.934391 16 17 18 19 20 16 H 0.000000 17 C 2.257954 0.000000 18 H 2.484632 1.105522 0.000000 19 O 2.016504 2.388331 3.131218 0.000000 20 O 3.131484 1.449579 2.016524 2.309811 0.000000 21 C 3.127180 2.361946 3.127041 1.440282 1.440250 22 H 3.690574 3.175256 3.690425 2.056581 2.056584 23 H 3.872172 2.934310 3.872107 2.083534 2.083516 21 22 23 21 C 0.000000 22 H 1.098899 0.000000 23 H 1.098901 1.862599 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0313892 1.1515936 1.0471507 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.0621443563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000580 -0.000001 0.000476 Rot= 1.000000 0.000000 0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112169909332 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.87D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.68D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.74D-06 Max=5.34D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.16D-06 Max=1.08D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.85D-07 Max=1.77D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.15D-08 Max=3.38D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.72D-09 Max=3.17D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001938666 0.000144753 -0.000923150 2 6 -0.007413855 0.000607015 -0.002917345 3 6 -0.007487920 -0.000571973 -0.002961250 4 6 0.001913537 -0.000121472 -0.000948558 5 1 0.001869259 0.000004244 -0.000068002 6 1 0.001867686 -0.000002987 -0.000072591 7 6 -0.004380046 0.000229665 0.001888864 8 1 0.000548994 0.000162461 0.000393943 9 1 -0.000949841 -0.000123847 0.001072117 10 6 -0.004413990 -0.000225839 0.001884506 11 1 0.000551321 -0.000161530 0.000394518 12 1 -0.000958872 0.000119639 0.001077817 13 1 -0.000769026 -0.000075521 -0.000278513 14 1 -0.000763113 0.000077727 -0.000275680 15 6 0.002232609 0.000407174 0.001726959 16 1 0.000133825 0.000564919 -0.000118531 17 6 0.002231850 -0.000421157 0.001717455 18 1 0.000135677 -0.000567108 -0.000119595 19 8 0.004488001 0.000112804 -0.000423804 20 8 0.004482143 -0.000144744 -0.000447023 21 6 0.004071205 -0.000012758 -0.000469898 22 1 0.000358328 -0.000001663 -0.000097288 23 1 0.000313563 0.000000196 -0.000034950 ------------------------------------------------------------------- Cartesian Forces: Max 0.007487920 RMS 0.001986167 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003539 at pt 33 Maximum DWI gradient std dev = 0.012526554 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25522 NET REACTION COORDINATE UP TO THIS POINT = 4.12183 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633171 0.669624 1.466720 2 6 0 0.786990 1.298557 0.098103 3 6 0 0.787957 -1.298401 0.096522 4 6 0 0.633854 -0.671363 1.465952 5 1 0 0.503687 1.309423 2.325537 6 1 0 0.505104 -1.312299 2.324027 7 6 0 2.091235 0.772873 -0.568945 8 1 0 2.173539 1.164970 -1.597411 9 1 0 2.968227 1.160584 -0.021727 10 6 0 2.091803 -0.770974 -0.569957 11 1 0 2.174272 -1.161669 -1.598944 12 1 0 2.969138 -1.158767 -0.023347 13 1 0 0.783424 -2.404574 0.142082 14 1 0 0.781743 2.404671 0.145162 15 6 0 -0.386926 -0.778928 -0.784678 16 1 0 -0.373409 -1.232496 -1.793712 17 6 0 -0.387390 0.779558 -0.783884 18 1 0 -0.374046 1.234175 -1.792442 19 8 0 -1.680736 -1.155435 -0.259509 20 8 0 -1.681299 1.155072 -0.258246 21 6 0 -2.321398 -0.000638 0.313780 22 1 0 -3.365231 -0.000727 -0.029874 23 1 0 -2.173984 -0.001194 1.402790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514044 0.000000 3 C 2.403024 2.596959 0.000000 4 C 1.340988 2.403133 1.514022 0.000000 5 H 1.078739 2.245405 3.442393 2.163180 0.000000 6 H 2.163192 3.442495 2.245435 1.078735 2.621723 7 C 2.506100 1.556390 2.536051 2.889737 3.344581 8 H 3.465111 2.194341 3.295063 3.889336 4.266005 9 H 2.812294 2.188879 3.288490 3.319415 3.406722 10 C 2.889806 2.536099 1.556402 2.506084 3.903082 11 H 3.889335 3.295032 2.194349 3.465093 4.929372 12 H 3.319647 3.288611 2.188930 2.812316 4.205671 13 H 3.350811 3.703394 1.107120 2.186097 4.317350 14 H 2.186087 1.107127 3.703397 3.350872 2.455793 15 C 2.864907 2.544273 1.557792 2.473640 3.850694 16 H 3.906620 3.366262 2.219482 3.457580 4.919235 17 C 2.473631 1.557700 2.544498 2.865288 3.277694 18 H 3.457649 2.219529 3.366360 3.906926 4.211156 19 O 3.415388 3.498518 2.498328 2.927263 4.186848 20 O 2.927104 2.498004 3.498945 3.415942 3.387319 21 C 3.241605 3.375871 3.376312 3.242050 3.707362 22 H 4.321618 4.352637 4.353034 4.322028 4.715186 23 H 2.886902 3.486965 3.487431 2.887399 3.120754 6 7 8 9 10 6 H 0.000000 7 C 3.902953 0.000000 8 H 4.929322 1.103747 0.000000 9 H 4.205317 1.104030 1.764746 0.000000 10 C 3.344516 1.543847 2.193222 2.190797 0.000000 11 H 4.265972 2.193228 2.326640 2.917335 1.103748 12 H 3.406641 2.190804 2.917261 2.319352 1.104030 13 H 2.455893 3.508859 4.207125 4.184561 2.210770 14 H 4.317389 2.210765 2.551571 2.521173 3.508899 15 C 3.277842 2.931878 3.315910 3.949792 2.488025 16 H 4.211167 3.405295 3.503331 4.475857 2.790672 17 C 3.851172 2.487936 2.714540 3.462113 2.931947 18 H 4.919629 2.790583 2.555977 3.783072 3.405218 19 O 3.387795 4.247574 4.693580 5.199359 3.804765 20 O 4.187650 3.804553 4.080838 4.655541 4.247719 21 C 3.708188 4.566054 5.021530 5.425969 4.566263 22 H 4.715990 5.537334 5.873159 6.439052 5.537525 23 H 3.121727 4.762248 5.409446 5.460889 4.762481 11 12 13 14 15 11 H 0.000000 12 H 1.764746 0.000000 13 H 2.551557 2.521259 0.000000 14 H 4.207117 4.184637 4.809246 0.000000 15 C 2.714638 3.462235 2.207109 3.516489 0.000000 16 H 2.556097 3.783154 2.541521 4.280490 1.106371 17 C 3.315841 3.949912 3.516663 2.207033 1.558486 18 H 3.503061 4.475796 4.280492 2.541696 2.251297 19 O 4.081080 4.655868 2.791721 4.347633 1.446203 20 O 4.693633 5.199576 4.348126 2.791203 2.385977 21 C 5.021709 5.426296 3.930434 3.929813 2.356805 22 H 5.873318 6.439357 4.797852 4.797288 3.169483 23 H 5.409662 5.461277 4.013961 4.013246 2.929754 16 17 18 19 20 16 H 0.000000 17 C 2.251291 0.000000 18 H 2.466672 1.106365 0.000000 19 O 2.017131 2.385772 3.125309 0.000000 20 O 3.125494 1.446204 2.017157 2.310508 0.000000 21 C 3.123085 2.356684 3.122998 1.439675 1.439655 22 H 3.685020 3.169370 3.684944 2.055142 2.055152 23 H 3.869858 2.929682 3.869809 2.082979 2.082963 21 22 23 21 C 0.000000 22 H 1.098947 0.000000 23 H 1.098942 1.863222 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0322346 1.1593687 1.0526119 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.5227600140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000621 0.000000 0.000614 Rot= 1.000000 0.000000 0.000021 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113279893167 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.65D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.73D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.15D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.91D-07 Max=1.89D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.30D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.93D-09 Max=3.29D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002093090 0.000177466 -0.000239661 2 6 -0.003184560 0.000964470 -0.000581731 3 6 -0.003214296 -0.000951403 -0.000598465 4 6 0.002068937 -0.000159706 -0.000254850 5 1 0.000988705 -0.000159593 -0.000140394 6 1 0.000984798 0.000160440 -0.000142195 7 6 -0.002512895 0.000249197 0.001958741 8 1 0.000176734 0.000044352 0.000315079 9 1 -0.000449022 -0.000118137 0.000479973 10 6 -0.002532897 -0.000249112 0.001957267 11 1 0.000176553 -0.000044113 0.000315880 12 1 -0.000453699 0.000116307 0.000481627 13 1 -0.000422790 -0.000071120 -0.000071434 14 1 -0.000419959 0.000071989 -0.000070566 15 6 -0.000051791 0.000204618 -0.001417019 16 1 0.000015625 0.000114131 -0.000151747 17 6 -0.000036105 -0.000199594 -0.001405016 18 1 0.000018004 -0.000113040 -0.000150593 19 8 0.001960202 -0.000302478 -0.000229269 20 8 0.001956831 0.000275382 -0.000248029 21 6 0.002373236 -0.000008996 0.000124136 22 1 0.000180371 -0.000000905 0.000068731 23 1 0.000284929 -0.000000155 -0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.003214296 RMS 0.001034222 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000570 at pt 24 Maximum DWI gradient std dev = 0.022129504 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25317 NET REACTION COORDINATE UP TO THIS POINT = 4.37500 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642480 0.669770 1.465789 2 6 0 0.775700 1.301595 0.096160 3 6 0 0.776557 -1.301392 0.094522 4 6 0 0.643047 -0.671438 1.464969 5 1 0 0.543814 1.308485 2.329310 6 1 0 0.544987 -1.311303 2.327702 7 6 0 2.082750 0.773663 -0.560258 8 1 0 2.179785 1.166648 -1.586483 9 1 0 2.953808 1.157545 -0.000403 10 6 0 2.083244 -0.771770 -0.561276 11 1 0 2.180475 -1.163343 -1.588022 12 1 0 2.954578 -1.155829 -0.001970 13 1 0 0.765388 -2.407556 0.139770 14 1 0 0.763830 2.407694 0.142878 15 6 0 -0.388078 -0.778639 -0.791974 16 1 0 -0.373922 -1.230923 -1.801592 17 6 0 -0.388487 0.779301 -0.791126 18 1 0 -0.374451 1.232693 -1.800245 19 8 0 -1.676898 -1.156234 -0.261100 20 8 0 -1.677479 1.155789 -0.259894 21 6 0 -2.312368 -0.000676 0.315925 22 1 0 -3.358444 -0.000772 -0.020804 23 1 0 -2.156834 -0.001206 1.403911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514210 0.000000 3 C 2.404959 2.602988 0.000000 4 C 1.341208 2.405014 1.514197 0.000000 5 H 1.078592 2.245167 3.443821 2.162644 0.000000 6 H 2.162648 3.443870 2.245176 1.078587 2.619789 7 C 2.487978 1.554985 2.537859 2.874474 3.317221 8 H 3.453485 2.195667 3.299402 3.879624 4.246169 9 H 2.780266 2.185000 3.285697 3.291217 3.355356 10 C 2.874514 2.537861 1.554993 2.487952 3.879793 11 H 3.879625 3.299361 2.195677 3.453463 4.912645 12 H 3.291341 3.285737 2.185011 2.780237 4.161669 13 H 3.353113 3.709422 1.107146 2.187516 4.318813 14 H 2.187510 1.107149 3.709423 3.353143 2.457061 15 C 2.873574 2.543725 1.554194 2.483647 3.868711 16 H 3.914267 3.367008 2.218968 3.466652 4.935097 17 C 2.483657 1.554156 2.543812 2.873790 3.299445 18 H 3.466700 2.218997 3.366979 3.914415 4.231097 19 O 3.419935 3.490530 2.483340 2.931977 4.209113 20 O 2.931963 2.483168 3.490794 3.420345 3.414885 21 C 3.240804 3.358627 3.358919 3.241096 3.731675 22 H 4.320530 4.336011 4.336259 4.320792 4.739705 23 H 2.879270 3.465149 3.465511 2.879631 3.140885 6 7 8 9 10 6 H 0.000000 7 C 3.879704 0.000000 8 H 4.912601 1.103174 0.000000 9 H 4.161454 1.104330 1.764893 0.000000 10 C 3.317156 1.545433 2.194956 2.189684 0.000000 11 H 4.246128 2.194958 2.329992 2.916351 1.103173 12 H 3.355245 2.189682 2.916314 2.313375 1.104331 13 H 2.457111 3.513636 4.213717 4.185544 2.214500 14 H 4.318829 2.214500 2.556524 2.525748 3.513642 15 C 3.299503 2.927170 3.318027 3.942536 2.482076 16 H 4.231067 3.405072 3.509421 4.474690 2.790497 17 C 3.868990 2.482004 2.716368 3.455321 2.927133 18 H 4.935304 2.790361 2.564016 3.784493 3.404876 19 O 3.415072 4.236620 4.693232 5.183143 3.791647 20 O 4.209698 3.791512 4.079025 4.638551 4.236668 21 C 3.732220 4.548006 5.016098 5.401310 4.548129 22 H 4.740226 5.522441 5.872495 6.417681 5.522546 23 H 3.141589 4.736291 5.395610 5.425261 4.736454 11 12 13 14 15 11 H 0.000000 12 H 1.764894 0.000000 13 H 2.556522 2.525760 0.000000 14 H 4.213693 4.185577 4.815252 0.000000 15 C 2.716459 3.455390 2.202726 3.514763 0.000000 16 H 2.564200 3.784599 2.539957 4.279600 1.106386 17 C 3.317902 3.942534 3.514833 2.202694 1.557940 18 H 3.509084 4.474512 4.279521 2.540087 2.249945 19 O 4.079227 4.638719 2.773313 4.338426 1.444113 20 O 4.693198 5.183248 4.338751 2.772992 2.384885 21 C 5.016219 5.401496 3.911098 3.910650 2.352778 22 H 5.872594 6.417846 4.777487 4.777095 3.165890 23 H 5.395783 5.425513 3.990984 3.990399 2.924861 16 17 18 19 20 16 H 0.000000 17 C 2.249945 0.000000 18 H 2.463616 1.106383 0.000000 19 O 2.019020 2.384790 3.126069 0.000000 20 O 3.126098 1.444109 2.019029 2.312024 0.000000 21 C 3.123294 2.352710 3.123283 1.439478 1.439466 22 H 3.686713 3.165842 3.686741 2.054369 2.054371 23 H 3.868621 2.924795 3.868593 2.082472 2.082467 21 22 23 21 C 0.000000 22 H 1.098936 0.000000 23 H 1.099047 1.863780 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0299650 1.1649022 1.0565604 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.7792731070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000579 0.000001 0.000714 Rot= 1.000000 -0.000001 -0.000042 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113820956805 A.U. after 10 cycles NFock= 9 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 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.62D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.70D-06 Max=5.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.14D-06 Max=9.82D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.95D-07 Max=1.95D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.32D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.00D-09 Max=3.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001131723 0.000111588 0.000071718 2 6 -0.001176497 0.000248209 -0.000118446 3 6 -0.001188295 -0.000242749 -0.000124110 4 6 0.001115582 -0.000101806 0.000065388 5 1 0.000396837 -0.000115984 -0.000148698 6 1 0.000393417 0.000115608 -0.000147946 7 6 -0.000753235 0.000107305 0.001071447 8 1 0.000053637 -0.000008468 0.000153410 9 1 -0.000148563 -0.000028028 0.000168604 10 6 -0.000761422 -0.000109229 0.001070053 11 1 0.000052879 0.000008409 0.000153465 12 1 -0.000149983 0.000027039 0.000168564 13 1 -0.000163699 -0.000002264 -0.000011323 14 1 -0.000162453 0.000002677 -0.000011223 15 6 -0.000227600 0.000021056 -0.000969693 16 1 -0.000011845 -0.000005185 -0.000073044 17 6 -0.000221827 -0.000015692 -0.000962121 18 1 -0.000010857 0.000006328 -0.000072231 19 8 0.000223056 -0.000051443 -0.000497616 20 8 0.000218258 0.000038335 -0.000506197 21 6 0.001096828 -0.000005030 0.000536199 22 1 0.000065668 -0.000000538 0.000173796 23 1 0.000228390 -0.000000137 0.000010004 ------------------------------------------------------------------- Cartesian Forces: Max 0.001188295 RMS 0.000445930 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000141 at pt 22 Maximum DWI gradient std dev = 0.032192116 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25504 NET REACTION COORDINATE UP TO THIS POINT = 4.63004 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650675 0.669856 1.465968 2 6 0 0.767902 1.302514 0.095123 3 6 0 0.768666 -1.302267 0.093457 4 6 0 0.651105 -0.671447 1.465116 5 1 0 0.573693 1.308160 2.331730 6 1 0 0.574540 -1.310902 2.330060 7 6 0 2.078883 0.774129 -0.551767 8 1 0 2.185997 1.166986 -1.576679 9 1 0 2.945185 1.156688 0.016578 10 6 0 2.079312 -0.772269 -0.552800 11 1 0 2.186588 -1.163693 -1.578242 12 1 0 2.945860 -1.155100 0.014986 13 1 0 0.752875 -2.408383 0.138460 14 1 0 0.751445 2.408561 0.141559 15 6 0 -0.390179 -0.778625 -0.798497 16 1 0 -0.374052 -1.231767 -1.807576 17 6 0 -0.390564 0.779342 -0.797591 18 1 0 -0.374532 1.233665 -1.806142 19 8 0 -1.679158 -1.155202 -0.268440 20 8 0 -1.679783 1.154687 -0.267265 21 6 0 -2.300882 -0.000725 0.326126 22 1 0 -3.354864 -0.000849 0.014883 23 1 0 -2.118158 -0.001235 1.410222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514336 0.000000 3 C 2.405614 2.604781 0.000000 4 C 1.341304 2.405628 1.514333 0.000000 5 H 1.078379 2.245030 3.444156 2.162373 0.000000 6 H 2.162373 3.444165 2.245029 1.078375 2.619063 7 C 2.474249 1.554454 2.538583 2.862876 3.296262 8 H 3.444133 2.196425 3.300817 3.871466 4.230262 9 H 2.757265 2.183574 3.284753 3.271566 3.317657 10 C 2.862893 2.538567 1.554458 2.474253 3.862070 11 H 3.871453 3.300757 2.196425 3.444131 4.898915 12 H 3.271649 3.284781 2.183573 2.757299 4.130633 13 H 3.353846 3.711180 1.107143 2.187994 4.319170 14 H 2.187992 1.107144 3.711180 3.353852 2.457504 15 C 2.882582 2.543786 1.553288 2.493934 3.883560 16 H 3.922031 3.368516 2.219166 3.474970 4.948061 17 C 2.493967 1.553284 2.543792 2.882657 3.316940 18 H 3.475002 2.219168 3.368431 3.922055 4.245782 19 O 3.430326 3.487212 2.478797 2.944378 4.231356 20 O 2.944520 2.478778 3.487355 3.430590 3.443324 21 C 3.234287 3.342040 3.342195 3.234408 3.741499 22 H 4.312753 4.324626 4.324738 4.312849 4.744981 23 H 2.849545 3.429079 3.429330 2.849739 3.132052 6 7 8 9 10 6 H 0.000000 7 C 3.862037 0.000000 8 H 4.898911 1.102838 0.000000 9 H 4.130515 1.104467 1.764919 0.000000 10 C 3.296263 1.546399 2.195545 2.189703 0.000000 11 H 4.230271 2.195542 2.330679 2.916005 1.102838 12 H 3.317680 2.189700 2.915968 2.311788 1.104467 13 H 2.457515 3.516119 4.216491 4.186980 2.216787 14 H 4.319171 2.216790 2.559647 2.528893 3.516112 15 C 3.316907 2.927147 3.320791 3.941375 2.481692 16 H 4.245718 3.408455 3.515847 4.477676 2.793670 17 C 3.883652 2.481657 2.719542 3.454342 2.927064 18 H 4.948104 2.793541 2.571655 3.787975 3.408224 19 O 3.443197 4.233847 4.695047 5.177897 3.788614 20 O 4.231690 3.788579 4.081540 4.633670 4.233850 21 C 3.741707 4.533590 5.011617 5.381138 4.533640 22 H 4.745156 5.517906 5.882010 6.405506 5.517936 23 H 3.132404 4.697418 5.367687 5.377775 4.697520 11 12 13 14 15 11 H 0.000000 12 H 1.764920 0.000000 13 H 2.559658 2.528863 0.000000 14 H 4.216438 4.187023 4.816945 0.000000 15 C 2.719561 3.454366 2.200130 3.513568 0.000000 16 H 2.571790 3.788064 2.538000 4.279936 1.106272 17 C 3.320619 3.941329 3.513579 2.200123 1.557967 18 H 3.515481 4.477467 4.279841 2.538059 2.250534 19 O 4.081623 4.633694 2.766010 4.333167 1.443688 20 O 4.694930 5.177968 4.333348 2.765900 2.383900 21 C 5.011637 5.381236 3.893259 3.892997 2.349615 22 H 5.882002 6.405577 4.762878 4.762675 3.171100 23 H 5.367780 5.377951 3.956585 3.956164 2.910100 16 17 18 19 20 16 H 0.000000 17 C 2.250534 0.000000 18 H 2.465433 1.106273 0.000000 19 O 2.019431 2.383891 3.126222 0.000000 20 O 3.126124 1.443681 2.019420 2.309890 0.000000 21 C 3.127431 2.349588 3.127477 1.439746 1.439741 22 H 3.704289 3.171102 3.704394 2.054457 2.054451 23 H 3.861390 2.910038 3.861373 2.083811 2.083816 21 22 23 21 C 0.000000 22 H 1.098976 0.000000 23 H 1.099387 1.864514 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0281854 1.1668901 1.0586537 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8796446819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000820 0.000000 0.001004 Rot= 1.000000 -0.000001 -0.000157 0.000001 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114008311617 A.U. after 11 cycles NFock= 10 Conv=0.54D-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=9.17D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.55D-05 Max=4.61D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.65D-06 Max=5.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.13D-06 Max=9.96D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.94D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.24D-08 Max=3.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.91D-09 Max=3.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105341 0.000053307 0.000077130 2 6 -0.000131890 -0.000001433 0.000036323 3 6 -0.000133611 0.000002634 0.000036185 4 6 0.000102644 -0.000050097 0.000076054 5 1 0.000051976 -0.000053093 -0.000091931 6 1 0.000051191 0.000052194 -0.000090365 7 6 -0.000028721 0.000020034 0.000180201 8 1 0.000010066 -0.000005746 0.000041909 9 1 -0.000026781 -0.000005220 0.000016120 10 6 -0.000030166 -0.000021544 0.000180018 11 1 0.000009836 0.000005506 0.000041742 12 1 -0.000026922 0.000004931 0.000016068 13 1 -0.000016190 0.000010218 0.000003739 14 1 -0.000015870 -0.000010074 0.000003623 15 6 -0.000049132 -0.000005855 -0.000129400 16 1 0.000007315 -0.000000366 -0.000007845 17 6 -0.000049253 0.000007702 -0.000127983 18 1 0.000007250 0.000000604 -0.000007641 19 8 -0.000302722 0.000195952 -0.000395838 20 8 -0.000304099 -0.000198267 -0.000394721 21 6 0.000459133 -0.000001238 0.000508683 22 1 0.000188895 -0.000000187 0.000187886 23 1 0.000121708 0.000000038 -0.000159956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508683 RMS 0.000140992 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000236 at pt 15 Maximum DWI gradient std dev = 0.088016539 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24027 NET REACTION COORDINATE UP TO THIS POINT = 4.87031 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649149 0.669915 1.466008 2 6 0 0.765132 1.302510 0.095018 3 6 0 0.765854 -1.302240 0.093380 4 6 0 0.649534 -0.671439 1.465165 5 1 0 0.575545 1.308240 2.331809 6 1 0 0.576295 -1.310895 2.330163 7 6 0 2.078199 0.774182 -0.547812 8 1 0 2.188776 1.166996 -1.572277 9 1 0 2.942599 1.156653 0.023452 10 6 0 2.078609 -0.772369 -0.548819 11 1 0 2.189346 -1.163788 -1.573801 12 1 0 2.943240 -1.155125 0.021905 13 1 0 0.749422 -2.408338 0.138432 14 1 0 0.748076 2.408540 0.141467 15 6 0 -0.390474 -0.778939 -0.802037 16 1 0 -0.371987 -1.232568 -1.810691 17 6 0 -0.390870 0.779694 -0.801103 18 1 0 -0.372542 1.234542 -1.809211 19 8 0 -1.682990 -1.152603 -0.277634 20 8 0 -1.683615 1.152068 -0.276357 21 6 0 -2.285113 -0.000772 0.342943 22 1 0 -3.349303 -0.000905 0.068918 23 1 0 -2.064004 -0.001313 1.420199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514345 0.000000 3 C 2.405645 2.604751 0.000000 4 C 1.341355 2.405648 1.514344 0.000000 5 H 1.078187 2.244818 3.444037 2.162331 0.000000 6 H 2.162332 3.444040 2.244818 1.078187 2.619135 7 C 2.471543 1.554512 2.538682 2.860592 3.291717 8 H 3.442196 2.196588 3.300947 3.869776 4.226623 9 H 2.752780 2.183521 3.284702 3.267815 3.309748 10 C 2.860607 2.538676 1.554513 2.471554 3.858258 11 H 3.869769 3.300905 2.196586 3.442201 4.895821 12 H 3.267883 3.284733 2.183521 2.752824 4.124294 13 H 3.353826 3.711135 1.107136 2.187924 4.319037 14 H 2.187924 1.107136 3.711135 3.353828 2.457239 15 C 2.885137 2.544123 1.553289 2.496673 3.887222 16 H 3.924145 3.369182 2.219238 3.477011 4.951144 17 C 2.496693 1.553290 2.544122 2.885169 3.320911 18 H 3.477026 2.219237 3.369133 3.924149 4.248805 19 O 3.435219 3.487083 2.481306 2.951192 4.238622 20 O 2.951286 2.481312 3.487152 3.435355 3.454087 21 C 3.212629 3.326260 3.326335 3.212683 3.721890 22 H 4.288296 4.316034 4.316085 4.288336 4.715822 23 H 2.795325 3.385272 3.385404 2.795421 3.084345 6 7 8 9 10 6 H 0.000000 7 C 3.858237 0.000000 8 H 4.895822 1.102750 0.000000 9 H 4.124209 1.104452 1.764853 0.000000 10 C 3.291731 1.546551 2.195618 2.189772 0.000000 11 H 4.226643 2.195617 2.330785 2.916000 1.102751 12 H 3.309795 2.189771 2.915970 2.311779 1.104452 13 H 2.457242 3.516392 4.216785 4.187172 2.217081 14 H 4.319039 2.217084 2.560071 2.529245 3.516389 15 C 3.320887 2.927655 3.321515 3.941742 2.482042 16 H 4.248770 3.409592 3.517422 4.478721 2.794553 17 C 3.887260 2.482033 2.720162 3.454563 2.927605 18 H 4.951157 2.794493 2.573140 3.788784 3.409461 19 O 3.453987 4.234624 4.695446 5.178745 3.790482 20 O 4.238788 3.790479 4.083509 4.635921 4.234622 21 C 3.721978 4.520232 5.004741 5.363831 4.520252 22 H 4.715891 5.517146 5.893033 6.397660 5.517154 23 H 3.084513 4.651055 5.329727 5.325211 4.651108 11 12 13 14 15 11 H 0.000000 12 H 1.764854 0.000000 13 H 2.560084 2.529221 0.000000 14 H 4.216744 4.187213 4.816879 0.000000 15 C 2.720147 3.454568 2.199723 3.513761 0.000000 16 H 2.573183 3.788817 2.537533 4.280552 1.106121 17 C 3.321400 3.941720 3.513764 2.199721 1.558634 18 H 3.517197 4.478605 4.280501 2.537558 2.251406 19 O 4.083523 4.635918 2.768864 4.332144 1.444029 20 O 4.695357 5.178792 4.332229 2.768830 2.382718 21 C 5.004728 5.363886 3.878995 3.878868 2.346526 22 H 5.893001 6.397698 4.753958 4.753863 3.180970 23 H 5.329763 5.325317 3.918171 3.917951 2.888553 16 17 18 19 20 16 H 0.000000 17 C 2.251405 0.000000 18 H 2.467111 1.106122 0.000000 19 O 2.018759 2.382722 3.124334 0.000000 20 O 3.124266 1.444026 2.018751 2.304672 0.000000 21 C 3.132972 2.346514 3.133001 1.440272 1.440268 22 H 3.730192 3.180975 3.730255 2.055020 2.055013 23 H 3.849359 2.888517 3.849347 2.086451 2.086452 21 22 23 21 C 0.000000 22 H 1.098904 0.000000 23 H 1.099713 1.864928 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0267734 1.1684959 1.0611324 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9873057479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo IRC PM6.chk" B after Tr= 0.000697 -0.000001 0.000952 Rot= 1.000000 0.000001 -0.000210 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114056266528 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.89D-04 Max=2.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.62D-06 Max=5.00D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.12D-06 Max=1.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.89D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.11D-08 Max=3.27D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.77D-09 Max=3.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016244 0.000008360 -0.000003335 2 6 -0.000014211 0.000001477 -0.000009944 3 6 -0.000014567 -0.000001293 -0.000009672 4 6 -0.000016466 -0.000007721 -0.000003228 5 1 -0.000001794 -0.000000754 -0.000002543 6 1 -0.000001848 0.000000768 -0.000002448 7 6 0.000000810 0.000001423 0.000021898 8 1 0.000000954 -0.000000895 0.000005059 9 1 -0.000003578 -0.000000730 0.000001625 10 6 0.000000759 -0.000001830 0.000022372 11 1 0.000000976 0.000000799 0.000005129 12 1 -0.000003633 0.000000742 0.000001691 13 1 -0.000000662 0.000000634 -0.000000549 14 1 -0.000000594 -0.000000596 -0.000000596 15 6 -0.000032569 -0.000007643 -0.000036305 16 1 0.000004151 0.000003703 -0.000000875 17 6 -0.000032554 0.000007715 -0.000035992 18 1 0.000004047 -0.000003625 -0.000000908 19 8 -0.000126936 0.000216274 0.000144193 20 8 -0.000126311 -0.000215775 0.000145170 21 6 0.000051309 -0.000000959 0.000036946 22 1 0.000384882 -0.000000109 0.000095513 23 1 -0.000055923 0.000000036 -0.000373201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384882 RMS 0.000083252 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000809 at pt 21 Maximum DWI gradient std dev = 0.426446762 at pt 139 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25112 NET REACTION COORDINATE UP TO THIS POINT = 5.12142 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000338 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.006154 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.10790 -5.12142 2 -0.10785 -4.87031 3 -0.10767 -4.63004 4 -0.10712 -4.37500 5 -0.10601 -4.12183 6 -0.10389 -3.86661 7 -0.10036 -3.60942 8 -0.09539 -3.35176 9 -0.08915 -3.09398 10 -0.08184 -2.83616 11 -0.07370 -2.57832 12 -0.06492 -2.32048 13 -0.05571 -2.06265 14 -0.04627 -1.80481 15 -0.03682 -1.54698 16 -0.02759 -1.28916 17 -0.01890 -1.03134 18 -0.01118 -0.77352 19 -0.00505 -0.51569 20 -0.00122 -0.25787 21 0.00000 0.00000 22 -0.00096 0.25777 23 -0.00328 0.51552 24 -0.00630 0.77328 25 -0.00961 1.03106 26 -0.01298 1.28885 27 -0.01626 1.54665 28 -0.01940 1.80446 29 -0.02234 2.06229 30 -0.02507 2.32013 31 -0.02759 2.57797 32 -0.02990 2.83582 33 -0.03201 3.09367 34 -0.03392 3.35152 35 -0.03565 3.60937 36 -0.03720 3.86722 37 -0.03860 4.12507 38 -0.03985 4.38291 39 -0.04098 4.64075 40 -0.04198 4.89858 41 -0.04288 5.15641 42 -0.04368 5.41423 43 -0.04440 5.67206 44 -0.04504 5.92989 45 -0.04562 6.18772 46 -0.04614 6.44556 47 -0.04661 6.70341 48 -0.04703 6.96126 49 -0.04741 7.21912 50 -0.04775 7.47699 51 -0.04806 7.73486 52 -0.04833 7.99273 53 -0.04858 8.25060 54 -0.04880 8.50848 55 -0.04899 8.76635 56 -0.04916 9.02423 57 -0.04931 9.28211 58 -0.04945 9.53999 59 -0.04956 9.79786 60 -0.04966 10.05574 61 -0.04975 10.31362 62 -0.04983 10.57151 63 -0.04989 10.82939 64 -0.04994 11.08727 65 -0.04999 11.34515 66 -0.05003 11.60302 -------------------------------------------------------------------------- Total number of points: 65 Total number of gradient calculations: 66 Total number of Hessian calculations: 66 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649149 0.669915 1.466008 2 6 0 0.765132 1.302510 0.095018 3 6 0 0.765854 -1.302240 0.093380 4 6 0 0.649534 -0.671439 1.465165 5 1 0 0.575545 1.308240 2.331809 6 1 0 0.576295 -1.310895 2.330163 7 6 0 2.078199 0.774182 -0.547812 8 1 0 2.188776 1.166996 -1.572277 9 1 0 2.942599 1.156653 0.023452 10 6 0 2.078609 -0.772369 -0.548819 11 1 0 2.189346 -1.163788 -1.573801 12 1 0 2.943240 -1.155125 0.021905 13 1 0 0.749422 -2.408338 0.138432 14 1 0 0.748076 2.408540 0.141467 15 6 0 -0.390474 -0.778939 -0.802037 16 1 0 -0.371987 -1.232568 -1.810691 17 6 0 -0.390870 0.779694 -0.801103 18 1 0 -0.372542 1.234542 -1.809211 19 8 0 -1.682990 -1.152603 -0.277634 20 8 0 -1.683615 1.152068 -0.276357 21 6 0 -2.285113 -0.000772 0.342943 22 1 0 -3.349303 -0.000905 0.068918 23 1 0 -2.064004 -0.001313 1.420199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514345 0.000000 3 C 2.405645 2.604751 0.000000 4 C 1.341355 2.405648 1.514344 0.000000 5 H 1.078187 2.244818 3.444037 2.162331 0.000000 6 H 2.162332 3.444040 2.244818 1.078187 2.619135 7 C 2.471543 1.554512 2.538682 2.860592 3.291717 8 H 3.442196 2.196588 3.300947 3.869776 4.226623 9 H 2.752780 2.183521 3.284702 3.267815 3.309748 10 C 2.860607 2.538676 1.554513 2.471554 3.858258 11 H 3.869769 3.300905 2.196586 3.442201 4.895821 12 H 3.267883 3.284733 2.183521 2.752824 4.124294 13 H 3.353826 3.711135 1.107136 2.187924 4.319037 14 H 2.187924 1.107136 3.711135 3.353828 2.457239 15 C 2.885137 2.544123 1.553289 2.496673 3.887222 16 H 3.924145 3.369182 2.219238 3.477011 4.951144 17 C 2.496693 1.553290 2.544122 2.885169 3.320911 18 H 3.477026 2.219237 3.369133 3.924149 4.248805 19 O 3.435219 3.487083 2.481306 2.951192 4.238622 20 O 2.951286 2.481312 3.487152 3.435355 3.454087 21 C 3.212629 3.326260 3.326335 3.212683 3.721890 22 H 4.288296 4.316034 4.316085 4.288336 4.715822 23 H 2.795325 3.385272 3.385404 2.795421 3.084345 6 7 8 9 10 6 H 0.000000 7 C 3.858237 0.000000 8 H 4.895822 1.102750 0.000000 9 H 4.124209 1.104452 1.764853 0.000000 10 C 3.291731 1.546551 2.195618 2.189772 0.000000 11 H 4.226643 2.195617 2.330785 2.916000 1.102751 12 H 3.309795 2.189771 2.915970 2.311779 1.104452 13 H 2.457242 3.516392 4.216785 4.187172 2.217081 14 H 4.319039 2.217084 2.560071 2.529245 3.516389 15 C 3.320887 2.927655 3.321515 3.941742 2.482042 16 H 4.248770 3.409592 3.517422 4.478721 2.794553 17 C 3.887260 2.482033 2.720162 3.454563 2.927605 18 H 4.951157 2.794493 2.573140 3.788784 3.409461 19 O 3.453987 4.234624 4.695446 5.178745 3.790482 20 O 4.238788 3.790479 4.083509 4.635921 4.234622 21 C 3.721978 4.520232 5.004741 5.363831 4.520252 22 H 4.715891 5.517146 5.893033 6.397660 5.517154 23 H 3.084513 4.651055 5.329727 5.325211 4.651108 11 12 13 14 15 11 H 0.000000 12 H 1.764854 0.000000 13 H 2.560084 2.529221 0.000000 14 H 4.216744 4.187213 4.816879 0.000000 15 C 2.720147 3.454568 2.199723 3.513761 0.000000 16 H 2.573183 3.788817 2.537533 4.280552 1.106121 17 C 3.321400 3.941720 3.513764 2.199721 1.558634 18 H 3.517197 4.478605 4.280501 2.537558 2.251406 19 O 4.083523 4.635918 2.768864 4.332144 1.444029 20 O 4.695357 5.178792 4.332229 2.768830 2.382718 21 C 5.004728 5.363886 3.878995 3.878868 2.346526 22 H 5.893001 6.397698 4.753958 4.753863 3.180970 23 H 5.329763 5.325317 3.918171 3.917951 2.888553 16 17 18 19 20 16 H 0.000000 17 C 2.251405 0.000000 18 H 2.467111 1.106122 0.000000 19 O 2.018759 2.382722 3.124334 0.000000 20 O 3.124266 1.444026 2.018751 2.304672 0.000000 21 C 3.132972 2.346514 3.133001 1.440272 1.440268 22 H 3.730192 3.180975 3.730255 2.055020 2.055013 23 H 3.849359 2.888517 3.849347 2.086451 2.086452 21 22 23 21 C 0.000000 22 H 1.098904 0.000000 23 H 1.099713 1.864928 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0267734 1.1684959 1.0611324 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16087 -1.10565 -1.04401 -0.96513 -0.96060 Alpha occ. eigenvalues -- -0.95214 -0.85726 -0.80243 -0.77610 -0.76452 Alpha occ. eigenvalues -- -0.66408 -0.63919 -0.63755 -0.61710 -0.58681 Alpha occ. eigenvalues -- -0.55831 -0.53878 -0.51919 -0.51495 -0.50929 Alpha occ. eigenvalues -- -0.48823 -0.48545 -0.47210 -0.46955 -0.44220 Alpha occ. eigenvalues -- -0.41846 -0.41592 -0.38062 -0.37890 -0.35036 Alpha virt. eigenvalues -- 0.03703 0.06154 0.08177 0.11362 0.12288 Alpha virt. eigenvalues -- 0.12601 0.13296 0.13586 0.14174 0.14837 Alpha virt. eigenvalues -- 0.15502 0.16502 0.17156 0.19036 0.19105 Alpha virt. eigenvalues -- 0.19564 0.20017 0.20334 0.20883 0.20983 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22496 0.22706 0.22744 Alpha virt. eigenvalues -- 0.23015 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159092 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122499 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122500 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159077 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854599 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854599 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.271159 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867850 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858614 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.271159 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867850 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858614 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858974 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858974 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.899106 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.862711 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.899109 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862708 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.483929 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.483923 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.773288 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.865745 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.883921 Mulliken charges: 1 1 C -0.159092 2 C -0.122499 3 C -0.122500 4 C -0.159077 5 H 0.145401 6 H 0.145401 7 C -0.271159 8 H 0.132150 9 H 0.141386 10 C -0.271159 11 H 0.132150 12 H 0.141386 13 H 0.141026 14 H 0.141026 15 C 0.100894 16 H 0.137289 17 C 0.100891 18 H 0.137292 19 O -0.483929 20 O -0.483923 21 C 0.226712 22 H 0.134255 23 H 0.116079 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013691 2 C 0.018527 3 C 0.018526 4 C -0.013676 7 C 0.002377 10 C 0.002377 15 C 0.238183 17 C 0.238184 19 O -0.483929 20 O -0.483923 21 C 0.477046 APT charges: 1 1 C -0.159092 2 C -0.122499 3 C -0.122500 4 C -0.159077 5 H 0.145401 6 H 0.145401 7 C -0.271159 8 H 0.132150 9 H 0.141386 10 C -0.271159 11 H 0.132150 12 H 0.141386 13 H 0.141026 14 H 0.141026 15 C 0.100894 16 H 0.137289 17 C 0.100891 18 H 0.137292 19 O -0.483929 20 O -0.483923 21 C 0.226712 22 H 0.134255 23 H 0.116079 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013691 2 C 0.018527 3 C 0.018526 4 C -0.013676 7 C 0.002377 10 C 0.002377 15 C 0.238183 17 C 0.238184 19 O -0.483929 20 O -0.483923 21 C 0.477046 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2726 Y= 0.0007 Z= -0.0532 Tot= 2.2732 N-N= 3.879873057479D+02 E-N=-6.995768496769D+02 KE=-3.767438932330D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 46.560 -0.002 61.820 -5.064 0.010 43.106 This type of calculation cannot be archived. O WAD SOME POWER THE GIFTIE GIE US TO SEE OURSELS AS OTHERS SEE US..... IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') Job cpu time: 0 days 0 hours 3 minutes 18.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 12 16:48:32 2018.