Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10840. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercis e 2\endo PM6 IRC of 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 -0.65043 0.77066 1.42935 C -1.06056 1.36514 0.23118 C -0.90808 -1.33756 0.31713 C -0.58471 -0.61958 1.48441 H -0.2496 1.37862 2.23585 H -0.93908 2.4348 0.0829 H -0.73444 -2.41372 0.28983 H -0.14393 -1.12686 2.33624 C -2.05173 -0.84264 -0.5415 H -2.99756 -1.22701 -0.10408 H -2.00054 -1.27544 -1.55732 C -2.1145 0.69739 -0.61526 H -3.10915 1.04034 -0.25764 H -2.0493 1.03619 -1.6661 C 2.40104 0.04761 0.34273 C 0.62814 0.6641 -0.99227 C 0.6261 -0.74887 -0.90306 H 2.21102 0.10415 1.42262 H 0.29937 1.32454 -1.76941 H 0.38097 -1.47186 -1.66337 H 3.45319 0.05056 0.03199 O 1.78093 -1.15142 -0.185 O 1.74 1.17244 -0.30222 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 -0.650429 0.770661 1.429347 2 6 0 -1.060556 1.365143 0.231184 3 6 0 -0.908077 -1.337562 0.317130 4 6 0 -0.584712 -0.619576 1.484409 5 1 0 -0.249598 1.378621 2.235847 6 1 0 -0.939078 2.434798 0.082904 7 1 0 -0.734444 -2.413717 0.289830 8 1 0 -0.143926 -1.126861 2.336243 9 6 0 -2.051730 -0.842640 -0.541495 10 1 0 -2.997559 -1.227009 -0.104081 11 1 0 -2.000543 -1.275436 -1.557323 12 6 0 -2.114505 0.697391 -0.615263 13 1 0 -3.109150 1.040342 -0.257644 14 1 0 -2.049299 1.036189 -1.666097 15 6 0 2.401039 0.047614 0.342732 16 6 0 0.628142 0.664096 -0.992267 17 6 0 0.626095 -0.748868 -0.903062 18 1 0 2.211022 0.104149 1.422617 19 1 0 0.299368 1.324538 -1.769411 20 1 0 0.380972 -1.471856 -1.663371 21 1 0 3.453191 0.050555 0.031990 22 8 0 1.780930 -1.151423 -0.185004 23 8 0 1.740000 1.172439 -0.302221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399002 0.000000 3 C 2.397501 2.708367 0.000000 4 C 1.392878 2.395018 1.408052 0.000000 5 H 1.086611 2.162524 3.390091 2.160961 0.000000 6 H 2.159995 1.086695 3.779752 3.379200 2.495207 7 H 3.383167 3.793359 1.090414 2.160644 4.289975 8 H 2.163237 3.388446 2.169133 1.085012 2.509718 9 C 2.906992 2.540426 1.513317 2.511212 3.986892 10 H 3.442544 3.253250 2.134379 2.951966 4.451501 11 H 3.863874 3.324905 2.170464 3.418605 4.949542 12 C 2.515813 1.507705 2.542805 2.912609 3.474303 13 H 2.993990 2.131006 3.290823 3.487530 3.809064 14 H 3.407215 2.164601 3.297009 3.848670 4.310609 15 C 3.318883 3.705532 3.587425 3.265467 3.518713 16 C 2.740495 2.200000 2.842732 3.041834 3.420774 17 C 3.062452 2.932635 2.046732 2.680072 3.891760 18 H 2.938058 3.703085 3.609627 2.888551 2.887953 19 H 3.382447 2.419385 3.591428 3.892110 4.043066 20 H 3.956965 3.703499 2.366868 3.401095 4.871010 21 H 4.394412 4.705500 4.585720 4.343185 4.509034 22 O 3.494573 3.818424 2.741814 2.943818 4.047800 23 O 2.978910 2.857406 3.700812 3.436226 3.231532 6 7 8 9 10 6 H 0.000000 7 H 4.857241 0.000000 8 H 4.288965 2.488477 0.000000 9 C 3.517026 2.212380 3.464372 0.000000 10 H 4.204895 2.585562 3.756119 1.110704 0.000000 11 H 4.193196 2.512104 4.316128 1.105368 1.763037 12 C 2.210803 3.521754 3.990296 1.543074 2.178166 13 H 2.601863 4.227231 4.496395 2.178148 2.275283 14 H 2.499540 4.178079 4.932338 2.189688 2.908807 15 C 4.113701 3.986503 3.439524 4.626182 5.564995 16 C 2.597606 3.601853 3.857797 3.107276 4.184598 17 C 3.682068 2.458817 3.350956 2.703751 3.741371 18 H 4.141242 4.037156 2.809961 4.788027 5.588569 19 H 2.489477 4.391331 4.802318 3.425215 4.489259 20 H 4.478164 2.438493 4.048636 2.751828 3.729049 21 H 4.997923 4.865738 4.431156 5.606321 6.577451 22 O 4.509013 2.854113 3.172122 3.861569 4.779772 23 O 2.986525 4.397034 3.974601 4.300583 5.314233 11 12 13 14 15 11 H 0.000000 12 C 2.189180 0.000000 13 H 2.877673 1.111227 0.000000 14 H 2.314696 1.106024 1.762680 0.000000 15 C 4.973389 4.661556 5.630998 4.981785 0.000000 16 C 3.315276 2.768637 3.827347 2.785891 2.303353 17 C 2.757636 3.112135 4.191646 3.305508 2.310154 18 H 5.340466 4.818202 5.657205 5.344080 1.097932 19 H 3.477706 2.748118 3.739546 2.368556 3.241713 20 H 2.391953 3.468655 4.524175 3.492351 3.227059 21 H 5.833299 5.642391 6.642882 5.842292 1.097084 22 O 4.024696 4.333319 5.359290 4.652949 1.449390 23 O 4.643171 3.896264 4.851154 4.029579 1.455393 16 17 18 19 20 16 C 0.000000 17 C 1.415779 0.000000 18 H 2.941210 2.940819 0.000000 19 H 1.071554 2.270754 3.915714 0.000000 20 H 2.252502 1.077435 3.918698 2.799593 0.000000 21 H 3.066991 3.083159 1.865395 3.848984 3.824985 22 O 2.297108 1.418204 2.084679 3.291771 2.061099 23 O 1.403853 2.300699 2.082828 2.061844 3.269860 21 22 23 21 H 0.000000 22 O 2.070820 0.000000 23 O 2.074932 2.327176 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9510475 1.0755660 0.9912360 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7291811145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.661037174825E-02 A.U. after 18 cycles NFock= 17 Conv=0.59D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.17D-03 Max=3.65D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.80D-04 Max=9.89D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.64D-04 Max=3.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.83D-05 Max=3.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.97D-06 Max=7.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.57D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.31D-07 Max=8.58D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=1.27D-07 Max=1.86D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 9 RMS=1.89D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.28D-09 Max=2.26D-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 -- -1.16443 -1.08538 -1.05745 -0.96391 -0.95347 Alpha occ. eigenvalues -- -0.94130 -0.86606 -0.80075 -0.78494 -0.76620 Alpha occ. eigenvalues -- -0.65740 -0.63446 -0.62097 -0.60364 -0.58411 Alpha occ. eigenvalues -- -0.56777 -0.55098 -0.52752 -0.50135 -0.49925 Alpha occ. eigenvalues -- -0.49401 -0.48787 -0.46445 -0.46025 -0.44425 Alpha occ. eigenvalues -- -0.42811 -0.42419 -0.38872 -0.31276 -0.29441 Alpha virt. eigenvalues -- 0.00764 0.02418 0.06081 0.08353 0.09010 Alpha virt. eigenvalues -- 0.11438 0.14432 0.14921 0.16039 0.16638 Alpha virt. eigenvalues -- 0.17451 0.18491 0.18634 0.18801 0.19242 Alpha virt. eigenvalues -- 0.19684 0.20646 0.20860 0.21228 0.21783 Alpha virt. eigenvalues -- 0.21882 0.22755 0.23003 0.23637 0.23874 Alpha virt. eigenvalues -- 0.24079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158153 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.111472 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.076233 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.191308 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858088 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867997 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.869579 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855559 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.270665 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857829 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870068 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.260641 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858786 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870855 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.786604 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.991819 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.983041 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873422 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.828478 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.832433 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.870957 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.436899 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.419115 Mulliken charges: 1 1 C -0.158153 2 C -0.111472 3 C -0.076233 4 C -0.191308 5 H 0.141912 6 H 0.132003 7 H 0.130421 8 H 0.144441 9 C -0.270665 10 H 0.142171 11 H 0.129932 12 C -0.260641 13 H 0.141214 14 H 0.129145 15 C 0.213396 16 C 0.008181 17 C 0.016959 18 H 0.126578 19 H 0.171522 20 H 0.167567 21 H 0.129043 22 O -0.436899 23 O -0.419115 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016241 2 C 0.020530 3 C 0.054189 4 C -0.046867 9 C 0.001438 12 C 0.009718 15 C 0.469017 16 C 0.179703 17 C 0.184525 22 O -0.436899 23 O -0.419115 APT charges: 1 1 C -0.158153 2 C -0.111472 3 C -0.076233 4 C -0.191308 5 H 0.141912 6 H 0.132003 7 H 0.130421 8 H 0.144441 9 C -0.270665 10 H 0.142171 11 H 0.129932 12 C -0.260641 13 H 0.141214 14 H 0.129145 15 C 0.213396 16 C 0.008181 17 C 0.016959 18 H 0.126578 19 H 0.171522 20 H 0.167567 21 H 0.129043 22 O -0.436899 23 O -0.419115 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016241 2 C 0.020530 3 C 0.054189 4 C -0.046867 9 C 0.001438 12 C 0.009718 15 C 0.469017 16 C 0.179703 17 C 0.184525 22 O -0.436899 23 O -0.419115 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1566 Y= -0.0211 Z= -0.7841 Tot= 1.3975 N-N= 3.817291811145D+02 E-N=-6.873005660329D+02 KE=-3.751032369391D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.196 -1.164 81.615 -6.217 -2.044 69.548 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 0.000010858 0.000006953 0.000010392 2 6 0.011415145 -0.004791944 -0.008294232 3 6 0.011495641 0.004440600 -0.009157968 4 6 -0.000007606 -0.000006035 0.000015878 5 1 0.000001220 -0.000004089 -0.000008241 6 1 -0.000020215 0.000030179 0.000005362 7 1 -0.000012063 -0.000012552 -0.000006016 8 1 0.000002114 0.000003099 -0.000012070 9 6 -0.000051236 -0.000085225 0.000024049 10 1 0.000028210 0.000015551 0.000026084 11 1 0.000030133 0.000015889 -0.000030697 12 6 -0.000036650 0.000087978 0.000010480 13 1 0.000012432 -0.000006331 0.000005760 14 1 0.000028463 -0.000036433 -0.000005548 15 6 -0.000040511 0.000017748 -0.000020243 16 6 -0.011477501 0.004689865 0.008296904 17 6 -0.011443452 -0.004394113 0.009173247 18 1 0.000014933 0.000000344 0.000005222 19 1 0.000048493 0.000036742 -0.000042712 20 1 -0.000046086 -0.000007482 -0.000013602 21 1 0.000026683 0.000001740 0.000012677 22 8 0.000003634 0.000004849 -0.000015963 23 8 0.000017362 -0.000007333 0.000021236 ------------------------------------------------------------------- Cartesian Forces: Max 0.011495641 RMS 0.003641182 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** WARNING: TS HAS MORE THAN 1 IMAGINARY FREQUENCY! Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2563 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 -0.686991 0.764269 1.429105 2 6 0 -1.087490 1.360856 0.215215 3 6 0 -0.933491 -1.335268 0.299229 4 6 0 -0.621617 -0.614690 1.483641 5 1 0 -0.299422 1.379912 2.236300 6 1 0 -0.975915 2.433106 0.078877 7 1 0 -0.774005 -2.414511 0.287596 8 1 0 -0.193672 -1.131050 2.336439 9 6 0 -2.090759 -0.843784 -0.545337 10 1 0 -3.034283 -1.228661 -0.105325 11 1 0 -2.042233 -1.275999 -1.561880 12 6 0 -2.153587 0.696505 -0.619142 13 1 0 -3.146552 1.040248 -0.259440 14 1 0 -2.090618 1.034522 -1.670724 15 6 0 2.361983 0.046529 0.338313 16 6 0 0.578163 0.671009 -0.986392 17 6 0 0.574635 -0.757490 -0.895323 18 1 0 2.172678 0.103398 1.418324 19 1 0 0.276147 1.316202 -1.788803 20 1 0 0.357879 -1.464995 -1.681903 21 1 0 3.414130 0.049537 0.027320 22 8 0 1.742825 -1.151969 -0.189584 23 8 0 1.701726 1.170995 -0.307019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410618 0.000000 3 C 2.396964 2.701825 0.000000 4 C 1.381585 2.393475 1.421031 0.000000 5 H 1.086643 2.169378 3.395069 2.156095 0.000000 6 H 2.166012 1.086626 3.775049 3.374603 2.494260 7 H 3.378647 3.789051 1.091025 2.166357 4.291891 8 H 2.158438 3.392359 2.176984 1.084910 2.515183 9 C 2.907717 2.538784 1.514635 2.515475 3.986379 10 H 3.440353 3.255511 2.142045 2.953427 4.446047 11 H 3.865923 3.320030 2.167152 3.425007 4.951508 12 C 2.520081 1.508004 2.541681 2.913393 3.472539 13 H 2.996129 2.137247 3.294363 3.486036 3.801348 14 H 3.413524 2.160909 3.291742 3.850699 4.311904 15 C 3.316808 3.693436 3.573659 3.263565 3.530345 16 C 2.728358 2.166599 2.821891 3.032088 3.414446 17 C 3.051297 2.912618 2.008788 2.666624 3.890955 18 H 2.935059 3.695588 3.601447 2.885828 2.899974 19 H 3.403997 2.424374 3.585164 3.904256 4.066546 20 H 3.967334 3.697781 2.368407 3.420980 4.886498 21 H 4.392612 4.692489 4.570933 4.341581 4.521057 22 O 3.492295 3.806420 2.726757 2.946003 4.057845 23 O 2.980859 2.844029 3.686904 3.434102 3.242948 6 7 8 9 10 6 H 0.000000 7 H 4.856307 0.000000 8 H 4.290885 2.486326 0.000000 9 C 3.517175 2.212420 3.462094 0.000000 10 H 4.204682 2.582534 3.747107 1.109946 0.000000 11 H 4.193635 2.514990 4.316837 1.105678 1.762940 12 C 2.211317 3.521909 3.989572 1.543335 2.178508 13 H 2.601188 4.226534 4.491395 2.178534 2.276907 14 H 2.501940 4.179033 4.934112 2.189641 2.909119 15 C 4.111522 3.986692 3.451170 4.626057 5.562608 16 C 2.579718 3.601644 3.858024 3.100366 4.175500 17 C 3.678746 2.442099 3.342773 2.689659 3.724298 18 H 4.139480 4.037494 2.822483 4.788530 5.586442 19 H 2.510650 4.396871 4.819481 3.437148 4.502152 20 H 4.480463 2.462046 4.069742 2.770111 3.748096 21 H 4.995654 4.866185 4.443203 5.606225 6.575213 22 O 4.507370 2.855897 3.182963 3.862370 4.778467 23 O 2.985231 4.397575 3.984949 4.301055 5.313080 11 12 13 14 15 11 H 0.000000 12 C 2.189046 0.000000 13 H 2.877650 1.110642 0.000000 14 H 2.313589 1.106366 1.762598 0.000000 15 C 4.975633 4.661497 5.629275 4.983775 0.000000 16 C 3.314891 2.756444 3.812913 2.779001 2.307992 17 C 2.749754 3.103800 4.181321 3.303957 2.315797 18 H 5.343204 4.818674 5.655687 5.346486 1.097950 19 H 3.485094 2.766900 3.758986 2.386391 3.238426 20 H 2.410532 3.479800 4.536594 3.498979 3.222174 21 H 5.835623 5.642336 6.641257 5.844297 1.097151 22 O 4.028057 4.333982 5.358797 4.655084 1.448596 23 O 4.645394 3.896922 4.850274 4.032393 1.454928 16 17 18 19 20 16 C 0.000000 17 C 1.431403 0.000000 18 H 2.940632 2.940720 0.000000 19 H 1.073011 2.277630 3.918341 0.000000 20 H 2.257161 1.079933 3.919791 2.784451 0.000000 21 H 3.075150 3.092781 1.865207 3.840532 3.815222 22 O 2.305339 1.420686 2.084728 3.286414 2.059873 23 O 1.404965 2.309868 2.082875 2.061321 3.262617 21 22 23 21 H 0.000000 22 O 2.069765 0.000000 23 O 2.074073 2.326294 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9541784 1.0782385 0.9934619 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.8497888106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo PM6 IRC of PM6.chk" B after Tr= -0.072233 -0.001808 -0.007840 Rot= 1.000000 0.000002 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.992781190558E-02 A.U. after 15 cycles NFock= 14 Conv=0.90D-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=2.07D-03 Max=3.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.28D-04 Max=8.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.28D-04 Max=2.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.31D-05 Max=3.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.09D-06 Max=6.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.38D-06 Max=1.86D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.57D-07 Max=5.95D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 39 RMS=9.59D-08 Max=1.21D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=1.66D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.09D-09 Max=2.01D-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 0.001425925 -0.003769592 0.003349585 2 6 0.021509956 -0.007654874 -0.018789708 3 6 0.022650911 0.007129251 -0.020988600 4 6 0.001201451 0.004046120 0.002791428 5 1 -0.000917182 0.000143363 0.000286679 6 1 0.000061062 -0.000050191 0.000029504 7 1 -0.000127086 0.000073719 0.000137461 8 1 -0.000895238 -0.000229271 0.000256623 9 6 -0.000678357 -0.000228341 0.000206330 10 1 0.000163609 -0.000050682 0.000245253 11 1 -0.000232011 0.000054461 -0.000062433 12 6 -0.000771926 0.000132182 0.000176731 13 1 0.000088967 0.000069577 0.000177611 14 1 -0.000200752 -0.000098639 -0.000041161 15 6 -0.000803793 -0.000057913 -0.000347714 16 6 -0.022000012 0.011829730 0.016732045 17 6 -0.022783584 -0.011295116 0.018970453 18 1 0.000006913 0.000012952 -0.000007530 19 1 0.001228700 -0.000745058 -0.000901277 20 1 0.001054108 0.000806413 -0.000727155 21 1 -0.000042360 -0.000005563 -0.000039019 22 8 0.000044463 0.000499817 -0.000644914 23 8 0.000016235 -0.000612342 -0.000810191 ------------------------------------------------------------------- Cartesian Forces: Max 0.022783584 RMS 0.007472908 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 = 0.000007103 at pt 1 Maximum DWI gradient std dev = 0.006724900 at pt 1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687319 0.765414 1.428286 2 6 0 -1.086523 1.360208 0.215260 3 6 0 -0.932928 -1.334734 0.299555 4 6 0 -0.621897 -0.615940 1.482916 5 1 0 -0.296655 1.379372 2.235076 6 1 0 -0.976293 2.433049 0.078844 7 1 0 -0.773719 -2.414299 0.287071 8 1 0 -0.190901 -1.130281 2.335256 9 6 0 -2.090545 -0.843752 -0.545392 10 1 0 -3.034340 -1.228513 -0.105882 11 1 0 -2.041283 -1.276014 -1.561869 12 6 0 -2.153360 0.696502 -0.619191 13 1 0 -3.146501 1.040119 -0.259924 14 1 0 -2.089770 1.034558 -1.670665 15 6 0 2.362154 0.046577 0.338382 16 6 0 0.577221 0.670675 -0.986029 17 6 0 0.574146 -0.757075 -0.895198 18 1 0 2.172793 0.103339 1.418406 19 1 0 0.272669 1.317937 -1.785071 20 1 0 0.353965 -1.466686 -1.678130 21 1 0 3.414352 0.049556 0.027493 22 8 0 1.742753 -1.152043 -0.189471 23 8 0 1.701709 1.171086 -0.306833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408749 0.000000 3 C 2.396868 2.700631 0.000000 4 C 1.383980 2.393321 1.419065 0.000000 5 H 1.086496 2.168851 3.393737 2.157034 0.000000 6 H 2.164603 1.087083 3.774492 3.375403 2.494289 7 H 3.379410 3.788127 1.091313 2.164992 4.291183 8 H 2.159325 3.391026 2.176346 1.084799 2.513876 9 C 2.907552 2.538522 1.514951 2.514529 3.986392 10 H 3.440628 3.255549 2.142800 2.952863 4.447028 11 H 3.865445 3.319551 2.167210 3.423604 4.950917 12 C 2.519164 1.508296 2.541548 2.913200 3.472824 13 H 2.995511 2.138169 3.294367 3.486208 3.802859 14 H 3.412155 2.160848 3.291443 3.850177 4.311492 15 C 3.317213 3.692446 3.573106 3.263962 3.527471 16 C 2.727078 2.164855 2.820451 3.031328 3.411953 17 C 3.050875 2.910983 2.008083 2.665682 3.888612 18 H 2.935759 3.694647 3.600747 2.886488 2.897133 19 H 3.398900 2.418784 3.582708 3.901265 4.060724 20 H 3.964386 3.694761 2.363206 3.415887 4.882266 21 H 4.392992 4.691582 4.570461 4.341940 4.518119 22 O 3.492711 3.805261 2.726131 2.945480 4.055326 23 O 2.980380 2.842989 3.686211 3.434503 3.240084 6 7 8 9 10 6 H 0.000000 7 H 4.856046 0.000000 8 H 4.290170 2.486653 0.000000 9 C 3.516910 2.212158 3.462496 0.000000 10 H 4.204369 2.582809 3.748859 1.109937 0.000000 11 H 4.193244 2.514158 4.316565 1.105668 1.763042 12 C 2.210959 3.521619 3.989629 1.543300 2.178370 13 H 2.600927 4.226382 4.492345 2.178419 2.276621 14 H 2.501278 4.178437 4.933521 2.189586 2.908995 15 C 4.111914 3.986507 3.448274 4.626042 5.562856 16 C 2.579403 3.600402 3.855436 3.099133 4.174320 17 C 3.678248 2.441494 3.340720 2.688950 3.723767 18 H 4.139893 4.037369 2.819483 4.788479 5.586726 19 H 2.505506 4.395258 4.815160 3.434310 4.498932 20 H 4.479339 2.455943 4.064150 2.765279 3.742900 21 H 4.996142 4.865994 4.440229 5.606254 6.575475 22 O 4.507559 2.855348 3.180211 3.862110 4.778435 23 O 2.985464 4.397210 3.982324 4.300892 5.313061 11 12 13 14 15 11 H 0.000000 12 C 2.189068 0.000000 13 H 2.877680 1.110620 0.000000 14 H 2.313640 1.106310 1.762641 0.000000 15 C 4.974982 4.661460 5.629420 4.983171 0.000000 16 C 3.313269 2.755233 3.811801 2.777405 2.308581 17 C 2.748493 3.102958 4.180514 3.302687 2.316149 18 H 5.342573 4.818634 5.655902 5.345929 1.097967 19 H 3.483213 2.762440 3.754195 2.382123 3.239036 20 H 2.405636 3.476695 4.533061 3.496873 3.223213 21 H 5.834994 5.642353 6.641431 5.843742 1.097170 22 O 4.027129 4.333759 5.358670 4.654394 1.448784 23 O 4.644718 3.896711 4.850206 4.031623 1.454995 16 17 18 19 20 16 C 0.000000 17 C 1.430640 0.000000 18 H 2.940922 2.940875 0.000000 19 H 1.072459 2.277814 3.917650 0.000000 20 H 2.257689 1.079357 3.919393 2.787862 0.000000 21 H 3.076089 3.093344 1.865208 3.842441 3.817605 22 O 2.305486 1.421158 2.084751 3.287535 2.060057 23 O 1.405770 2.309843 2.082895 2.061288 3.264155 21 22 23 21 H 0.000000 22 O 2.070062 0.000000 23 O 2.074307 2.326454 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9549199 1.0786501 0.9936259 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.8886043520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo PM6 IRC of PM6.chk" B after Tr= 0.000002 0.000005 0.000042 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996505932545E-02 A.U. after 14 cycles NFock= 13 Conv=0.40D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001987878 -0.005950669 0.004154864 2 6 0.020382534 -0.006721006 -0.019072313 3 6 0.021555485 0.006211158 -0.021148777 4 6 0.001523289 0.006274005 0.003473388 5 1 -0.000984817 0.000194405 0.000326109 6 1 0.000126085 -0.000152171 -0.000021034 7 1 -0.000104646 0.000103358 0.000116730 8 1 -0.000966659 -0.000283094 0.000298409 9 6 -0.000594465 -0.000191477 0.000142653 10 1 0.000230624 -0.000085215 0.000272406 11 1 -0.000268505 0.000052986 -0.000067885 12 6 -0.000664133 0.000046845 0.000097779 13 1 0.000162293 0.000114255 0.000216705 14 1 -0.000241798 -0.000091649 -0.000076021 15 6 -0.000939160 -0.000067492 -0.000449913 16 6 -0.021130352 0.011671939 0.016843004 17 6 -0.022055295 -0.011052133 0.018966142 18 1 0.000015789 0.000011295 -0.000014562 19 1 0.001262563 -0.000674239 -0.001208974 20 1 0.001167665 0.000738070 -0.001053955 21 1 -0.000077734 -0.000006205 -0.000055190 22 8 -0.000135737 0.000694913 -0.000784718 23 8 -0.000250903 -0.000837878 -0.000954847 ------------------------------------------------------------------- Cartesian Forces: Max 0.022055295 RMS 0.007356253 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001851 Magnitude of corrector gradient = 0.0611314519 Magnitude of analytic gradient = 0.0611056256 Magnitude of difference = 0.0000510143 Angle between gradients (degrees)= 0.0412 Pt 1 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005975 at pt 1 Maximum DWI gradient std dev = 0.013170300 at pt 10 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 = 0.25485 NET REACTION COORDINATE UP TO THIS POINT = 0.25485 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685880 0.761231 1.431277 2 6 0 -1.073939 1.356267 0.203073 3 6 0 -0.919609 -1.331128 0.286107 4 6 0 -0.620767 -0.611532 1.485409 5 1 0 -0.305513 1.381194 2.238103 6 1 0 -0.975035 2.431972 0.078568 7 1 0 -0.774547 -2.413652 0.288106 8 1 0 -0.199547 -1.132900 2.338033 9 6 0 -2.090941 -0.843871 -0.545304 10 1 0 -3.032402 -1.229339 -0.103451 11 1 0 -2.043798 -1.275578 -1.562421 12 6 0 -2.153817 0.696515 -0.619139 13 1 0 -3.145126 1.041183 -0.257923 14 1 0 -2.092067 1.033796 -1.671311 15 6 0 2.361437 0.046532 0.338050 16 6 0 0.564144 0.678210 -0.975410 17 6 0 0.560502 -0.764169 -0.883292 18 1 0 2.172884 0.103429 1.418261 19 1 0 0.283613 1.311842 -1.795659 20 1 0 0.364152 -1.460258 -1.687369 21 1 0 3.413612 0.049496 0.026924 22 8 0 1.742647 -1.151650 -0.189907 23 8 0 1.701559 1.170619 -0.307359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418852 0.000000 3 C 2.396667 2.693103 0.000000 4 C 1.375373 2.392066 1.430192 0.000000 5 H 1.086278 2.175418 3.397660 2.153344 0.000000 6 H 2.169056 1.087394 3.769226 3.371590 2.493187 7 H 3.375587 3.782744 1.092202 2.169060 4.292242 8 H 2.155565 3.393901 2.183616 1.084536 2.518310 9 C 2.908165 2.536724 1.516801 2.517774 3.985727 10 H 3.438594 3.258050 2.150817 2.953328 4.442261 11 H 3.867139 3.314242 2.164242 3.428591 4.952176 12 C 2.522545 1.509120 2.540488 2.913821 3.471145 13 H 2.996608 2.145137 3.297993 3.484689 3.795939 14 H 3.417266 2.157287 3.286185 3.851845 4.312305 15 C 3.315431 3.679053 3.558920 3.262365 3.536120 16 C 2.713226 2.128826 2.798283 3.020444 3.402522 17 C 3.039333 2.889262 1.969687 2.651309 3.885315 18 H 2.933497 3.686210 3.592108 2.884470 2.906420 19 H 3.414118 2.416578 3.573064 3.909307 4.077145 20 H 3.970332 3.684384 2.357822 3.428837 4.891996 21 H 4.391424 4.677263 4.555228 4.340548 4.527099 22 O 3.490715 3.791732 2.710425 2.946886 4.062695 23 O 2.981664 2.828144 3.671712 3.432679 3.248393 6 7 8 9 10 6 H 0.000000 7 H 4.854294 0.000000 8 H 4.291255 2.484583 0.000000 9 C 3.516477 2.211713 3.460425 0.000000 10 H 4.203699 2.579501 3.741018 1.109129 0.000000 11 H 4.192973 2.516080 4.316845 1.105947 1.762971 12 C 2.210913 3.521167 3.988834 1.543436 2.178706 13 H 2.599388 4.225361 4.487990 2.178835 2.278560 14 H 2.502945 4.178525 4.934678 2.189413 2.909329 15 C 4.109707 3.986151 3.456824 4.625668 5.560240 16 C 2.560395 3.598358 3.852564 3.090502 4.163436 17 C 3.674012 2.423907 3.330251 2.674087 3.705873 18 H 4.138391 4.037363 2.828943 4.788860 5.584522 19 H 2.520240 4.397850 4.826760 3.442237 4.507452 20 H 4.478996 2.471457 4.077840 2.777000 3.754824 21 H 4.993904 4.865798 4.449068 5.605859 6.572938 22 O 4.505576 2.856118 3.187938 3.862309 4.776463 23 O 2.983974 4.396895 3.989800 4.300913 5.311475 11 12 13 14 15 11 H 0.000000 12 C 2.188843 0.000000 13 H 2.877850 1.109940 0.000000 14 H 2.312444 1.106634 1.762571 0.000000 15 C 4.976531 4.661138 5.627322 4.984568 0.000000 16 C 3.311077 2.741273 3.795422 2.768786 2.313970 17 C 2.739550 3.093688 4.169180 3.299966 2.322128 18 H 5.344767 4.819035 5.654221 5.347976 1.098019 19 H 3.487977 2.775588 3.767511 2.395125 3.235905 20 H 2.418252 3.483239 4.540436 3.500511 3.218988 21 H 5.836537 5.642012 6.639400 5.845113 1.097215 22 O 4.029431 4.333865 5.357562 4.655724 1.448199 23 O 4.646155 3.896910 4.848665 4.033693 1.454498 16 17 18 19 20 16 C 0.000000 17 C 1.445322 0.000000 18 H 2.940762 2.941029 0.000000 19 H 1.073777 2.284492 3.919043 0.000000 20 H 2.262725 1.081495 3.919383 2.775383 0.000000 21 H 3.085356 3.103350 1.864976 3.835651 3.810165 22 O 2.313930 1.424216 2.084834 3.282684 2.058611 23 O 1.408003 2.318861 2.082981 2.060474 3.258005 21 22 23 21 H 0.000000 22 O 2.069273 0.000000 23 O 2.073593 2.325601 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9588488 1.0818587 0.9960917 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0631475902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo PM6 IRC of PM6.chk" B after Tr= 0.000021 -0.000011 -0.000117 Rot= 1.000000 0.000003 0.000044 0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155602581599E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.02D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.78D-04 Max=6.64D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.11D-04 Max=1.64D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.89D-05 Max=3.07D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.73D-06 Max=7.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.34D-06 Max=1.60D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.89D-07 Max=2.89D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 32 RMS=6.10D-08 Max=5.78D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 5 RMS=1.21D-08 Max=1.27D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.58D-09 Max=1.37D-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 0.003301786 -0.008867230 0.006781428 2 6 0.028524880 -0.008787285 -0.027402413 3 6 0.029903134 0.007975881 -0.029964809 4 6 0.002712966 0.009326971 0.005546239 5 1 -0.001906477 0.000393540 0.000629303 6 1 0.000289012 -0.000245557 -0.000063275 7 1 -0.000147204 0.000184453 0.000204137 8 1 -0.001846759 -0.000569714 0.000575627 9 6 -0.000837505 -0.000259822 0.000144483 10 1 0.000423992 -0.000191150 0.000542009 11 1 -0.000570817 0.000093134 -0.000114458 12 6 -0.001049636 0.000004572 0.000064418 13 1 0.000303817 0.000238996 0.000451401 14 1 -0.000522641 -0.000163944 -0.000133910 15 6 -0.001882359 -0.000090964 -0.000841510 16 6 -0.029446134 0.016972810 0.024006674 17 6 -0.030385250 -0.015812228 0.026627825 18 1 0.000010895 0.000017444 -0.000029637 19 1 0.002282433 -0.001423127 -0.002020423 20 1 0.002083597 0.001457665 -0.001718430 21 1 -0.000163431 -0.000013873 -0.000131330 22 8 -0.000517338 0.001295897 -0.001440862 23 8 -0.000560960 -0.001536467 -0.001712489 ------------------------------------------------------------------- Cartesian Forces: Max 0.030385250 RMS 0.010368924 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 = 0.000015092 at pt 13 Maximum DWI gradient std dev = 0.007686687 at pt 13 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 = 0.25609 NET REACTION COORDINATE UP TO THIS POINT = 0.51094 # 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 -0.684420 0.757428 1.434271 2 6 0 -1.061132 1.352348 0.190878 3 6 0 -0.906340 -1.327607 0.272896 4 6 0 -0.619536 -0.607545 1.487825 5 1 0 -0.316316 1.383472 2.241699 6 1 0 -0.973266 2.430701 0.078075 7 1 0 -0.775198 -2.412758 0.289109 8 1 0 -0.209957 -1.136173 2.341295 9 6 0 -2.091270 -0.843978 -0.545252 10 1 0 -3.029935 -1.230454 -0.100256 11 1 0 -2.047109 -1.275077 -1.563028 12 6 0 -2.154258 0.696506 -0.619123 13 1 0 -3.143332 1.042585 -0.255210 14 1 0 -2.095131 1.032886 -1.672045 15 6 0 2.360519 0.046500 0.337653 16 6 0 0.551021 0.685682 -0.964638 17 6 0 0.547123 -0.771049 -0.871485 18 1 0 2.172911 0.103514 1.418086 19 1 0 0.295948 1.303937 -1.806806 20 1 0 0.375232 -1.452331 -1.696700 21 1 0 3.412655 0.049415 0.026156 22 8 0 1.742415 -1.151194 -0.190411 23 8 0 1.701341 1.170083 -0.307949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428939 0.000000 3 C 2.396959 2.685674 0.000000 4 C 1.367563 2.391288 1.441110 0.000000 5 H 1.085989 2.182106 3.402097 2.150446 0.000000 6 H 2.173141 1.087791 3.763949 3.368005 2.491895 7 H 3.371901 3.777225 1.093166 2.172543 4.293547 8 H 2.152564 3.397282 2.190860 1.084257 2.523855 9 C 2.908992 2.535137 1.518987 2.520972 3.984857 10 H 3.436261 3.260646 2.158318 2.952972 4.436338 11 H 3.869341 3.309335 2.162112 3.433841 4.953733 12 C 2.525977 1.510349 2.539691 2.914644 3.469042 13 H 2.996983 2.151861 3.301642 3.482907 3.787185 14 H 3.422744 2.154459 3.281455 3.853981 4.313291 15 C 3.313555 3.665306 3.544677 3.260583 3.546594 16 C 2.699302 2.092533 2.776459 3.009521 3.394081 17 C 3.028111 2.867736 1.931818 2.637077 3.883221 18 H 2.931247 3.677589 3.583484 2.882400 2.917685 19 H 3.429924 2.415523 3.563101 3.917457 4.095313 20 H 3.976038 3.673188 2.353145 3.441573 4.902143 21 H 4.389772 4.662567 4.539911 4.338968 4.538013 22 O 3.488833 3.777959 2.694750 2.948024 4.071617 23 O 2.982863 2.813059 3.657299 3.430924 3.258401 6 7 8 9 10 6 H 0.000000 7 H 4.852098 0.000000 8 H 4.292714 2.482062 0.000000 9 C 3.515962 2.211170 3.457870 0.000000 10 H 4.203064 2.575517 3.731264 1.108367 0.000000 11 H 4.192749 2.518429 4.317193 1.106194 1.762850 12 C 2.210941 3.520541 3.987868 1.543540 2.179268 13 H 2.597524 4.224184 4.482578 2.179467 2.281134 14 H 2.505072 4.178613 4.936151 2.189131 2.909826 15 C 4.106813 3.985352 3.467080 4.625029 5.556921 16 C 2.540825 3.595979 3.850641 3.081793 4.152346 17 C 3.669393 2.406391 3.320910 2.659486 3.687980 18 H 4.136407 4.037024 2.840282 4.789121 5.581617 19 H 2.536390 4.399322 4.839093 3.450198 4.516298 20 H 4.477299 2.487839 4.092408 2.789186 3.767363 21 H 4.990943 4.865136 4.459687 5.605162 6.569704 22 O 4.502996 2.856546 3.197110 3.862309 4.773860 23 O 2.981894 4.396188 3.998796 4.300773 5.309490 11 12 13 14 15 11 H 0.000000 12 C 2.188510 0.000000 13 H 2.878133 1.109266 0.000000 14 H 2.311035 1.106929 1.762453 0.000000 15 C 4.978588 4.660594 5.624593 4.986447 0.000000 16 C 3.309520 2.727275 3.778744 2.760995 2.319224 17 C 2.731724 3.084617 4.157947 3.297966 2.327833 18 H 5.347534 4.819362 5.651921 5.350591 1.098082 19 H 3.492944 2.789816 3.782116 2.410163 3.231456 20 H 2.432493 3.489554 4.547833 3.504226 3.213480 21 H 5.838562 5.641421 6.636755 5.846948 1.097282 22 O 4.032358 4.333803 5.356060 4.657488 1.447541 23 O 4.648108 3.897018 4.846637 4.036431 1.453876 16 17 18 19 20 16 C 0.000000 17 C 1.459712 0.000000 18 H 2.940548 2.941120 0.000000 19 H 1.075430 2.289865 3.919687 0.000000 20 H 2.266697 1.083822 3.918443 2.759605 0.000000 21 H 3.094424 3.112907 1.864768 3.827198 3.801238 22 O 2.322275 1.427268 2.084918 3.276076 2.056400 23 O 1.410362 2.327614 2.083062 2.059034 3.250269 21 22 23 21 H 0.000000 22 O 2.068348 0.000000 23 O 2.072708 2.324614 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9626591 1.0850648 0.9985755 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.2409992450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo PM6 IRC of PM6.chk" B after Tr= 0.000002 -0.000017 -0.000101 Rot= 1.000000 0.000006 0.000049 0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.227687920039E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-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=1.21D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.90D-03 Max=2.61D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.30D-04 Max=5.47D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.62D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.46D-05 Max=2.68D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.34D-06 Max=7.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.07D-06 Max=1.68D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.13D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 23 RMS=3.45D-08 Max=4.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.54D-09 Max=8.56D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003803028 -0.008969450 0.007649178 2 6 0.035316605 -0.010849973 -0.032791873 3 6 0.036037049 0.009640743 -0.035165810 4 6 0.003378566 0.009382296 0.006076821 5 1 -0.002619440 0.000536337 0.000818626 6 1 0.000465467 -0.000332151 -0.000149664 7 1 -0.000103333 0.000270774 0.000193124 8 1 -0.002510335 -0.000783621 0.000732046 9 6 -0.000703918 -0.000261793 0.000056256 10 1 0.000636976 -0.000281247 0.000816493 11 1 -0.000834069 0.000118465 -0.000142975 12 6 -0.001069576 -0.000056351 -0.000039523 13 1 0.000473116 0.000355207 0.000702689 14 1 -0.000777585 -0.000222640 -0.000176030 15 6 -0.002733384 -0.000065552 -0.001147350 16 6 -0.035829104 0.019785227 0.029339890 17 6 -0.035960653 -0.017946523 0.031707973 18 1 -0.000000332 0.000018324 -0.000041913 19 1 0.002853611 -0.002031012 -0.002312869 20 1 0.002490291 0.002009049 -0.001863911 21 1 -0.000237409 -0.000019931 -0.000189790 22 8 -0.001114961 0.001719338 -0.001892269 23 8 -0.000960609 -0.002015516 -0.002179120 ------------------------------------------------------------------- Cartesian Forces: Max 0.036037049 RMS 0.012390729 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 = 0.000014521 at pt 45 Maximum DWI gradient std dev = 0.004692707 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 = 0.25617 NET REACTION COORDINATE UP TO THIS POINT = 0.76710 # 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 -0.683061 0.754355 1.436964 2 6 0 -1.047777 1.348228 0.178724 3 6 0 -0.892936 -1.323991 0.260022 4 6 0 -0.618292 -0.604353 1.489921 5 1 0 -0.328374 1.386010 2.245464 6 1 0 -0.970910 2.429164 0.077172 7 1 0 -0.775408 -2.411556 0.289747 8 1 0 -0.221448 -1.139852 2.344642 9 6 0 -2.091448 -0.844062 -0.545253 10 1 0 -3.026836 -1.231791 -0.096282 11 1 0 -2.051057 -1.274570 -1.563651 12 6 0 -2.154585 0.696471 -0.619160 13 1 0 -3.140976 1.044300 -0.251727 14 1 0 -2.098855 1.031876 -1.672841 15 6 0 2.359426 0.046487 0.337207 16 6 0 0.537610 0.692847 -0.953592 17 6 0 0.533877 -0.777433 -0.859730 18 1 0 2.172880 0.103584 1.417890 19 1 0 0.308285 1.294816 -1.817008 20 1 0 0.385767 -1.443458 -1.704765 21 1 0 3.411521 0.049324 0.025263 22 8 0 1.742025 -1.150697 -0.190951 23 8 0 1.701021 1.169504 -0.308560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438357 0.000000 3 C 2.397657 2.677936 0.000000 4 C 1.361281 2.390872 1.451192 0.000000 5 H 1.085570 2.188694 3.406583 2.148590 0.000000 6 H 2.176436 1.088413 3.758415 3.364881 2.490484 7 H 3.368624 3.771271 1.094301 2.175106 4.294900 8 H 2.150578 3.400671 2.197826 1.083878 2.530068 9 C 2.909927 2.533679 1.521588 2.523803 3.983685 10 H 3.433497 3.263250 2.165405 2.951407 4.429260 11 H 3.871904 3.304772 2.160896 3.438940 4.955369 12 C 2.529106 1.512095 2.539092 2.915572 3.466494 13 H 2.996179 2.158505 3.305204 3.480708 3.776699 14 H 3.428174 2.152473 3.277242 3.856472 4.314293 15 C 3.311687 3.650846 3.530160 3.258703 3.558094 16 C 2.684879 2.055508 2.754443 2.998265 3.385906 17 C 3.016972 2.845778 1.894299 2.622653 3.881519 18 H 2.929209 3.668419 3.574612 2.880451 2.930147 19 H 3.444299 2.413442 3.551780 3.924432 4.113067 20 H 3.980357 3.660067 2.347285 3.452282 4.911231 21 H 4.388117 4.647154 4.524318 4.337269 4.550036 22 O 3.487172 3.763546 2.678886 2.948715 4.081366 23 O 2.983797 2.797369 3.642721 3.429331 3.269304 6 7 8 9 10 6 H 0.000000 7 H 4.849328 0.000000 8 H 4.294297 2.479253 0.000000 9 C 3.515256 2.210481 3.454835 0.000000 10 H 4.202322 2.570951 3.719780 1.107636 0.000000 11 H 4.192454 2.520932 4.317450 1.106393 1.762710 12 C 2.210925 3.519670 3.986630 1.543597 2.180004 13 H 2.595228 4.222801 4.476080 2.180270 2.284246 14 H 2.507433 4.178575 4.937735 2.188756 2.910477 15 C 4.103159 3.983894 3.478233 4.624078 5.552812 16 C 2.520497 3.592662 3.848805 3.072585 4.140590 17 C 3.663938 2.388698 3.312078 2.644933 3.669873 18 H 4.133917 4.036215 2.852684 4.789202 5.577901 19 H 2.551667 4.398863 4.850521 3.457005 4.524121 20 H 4.473598 2.502722 4.105921 2.800061 3.778608 21 H 4.987187 4.863769 4.471255 5.604132 6.565703 22 O 4.499701 2.856274 3.206957 3.862004 4.770489 23 O 2.979052 4.394844 4.008552 4.300383 5.306967 11 12 13 14 15 11 H 0.000000 12 C 2.188101 0.000000 13 H 2.878581 1.108584 0.000000 14 H 2.309525 1.107180 1.762310 0.000000 15 C 4.981046 4.659766 5.621112 4.988743 0.000000 16 C 3.308187 2.712890 3.761400 2.753762 2.324427 17 C 2.724800 3.075402 4.146435 3.296366 2.333267 18 H 5.350751 4.819548 5.648861 5.353697 1.098151 19 H 3.497490 2.803318 3.796086 2.425747 3.225856 20 H 2.446742 3.494457 4.553919 3.507370 3.207011 21 H 5.840985 5.640534 6.633394 5.849206 1.097370 22 O 4.035730 4.333470 5.354008 4.659612 1.446853 23 O 4.650467 3.896913 4.843949 4.039711 1.453162 16 17 18 19 20 16 C 0.000000 17 C 1.473278 0.000000 18 H 2.940284 2.941101 0.000000 19 H 1.077239 2.293794 3.919224 0.000000 20 H 2.269607 1.086098 3.916387 2.741669 0.000000 21 H 3.103489 3.122111 1.864561 3.817759 3.791646 22 O 2.330427 1.430459 2.085000 3.268058 2.053479 23 O 1.413079 2.335932 2.083139 2.056898 3.241427 21 22 23 21 H 0.000000 22 O 2.067369 0.000000 23 O 2.071727 2.323541 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9666770 1.0884244 1.0011551 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.4390969742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo PM6 IRC of PM6.chk" B after Tr= -0.000023 -0.000022 -0.000067 Rot= 1.000000 0.000008 0.000048 0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.310023795742E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-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=1.21D-02 Max=9.98D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.81D-03 Max=2.28D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.86D-04 Max=4.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.39D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.10D-05 Max=2.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.83D-06 Max=5.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.02D-07 Max=1.22D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.48D-07 Max=1.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.16D-08 Max=2.76D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.46D-09 Max=5.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003846496 -0.007939102 0.007407801 2 6 0.040563986 -0.012604005 -0.035952507 3 6 0.039949898 0.010895899 -0.037568904 4 6 0.003678710 0.008194947 0.005648372 5 1 -0.003145764 0.000643882 0.000920581 6 1 0.000664069 -0.000438008 -0.000280210 7 1 0.000011409 0.000366866 0.000101311 8 1 -0.002983641 -0.000947748 0.000807113 9 6 -0.000257908 -0.000215673 -0.000086311 10 1 0.000860659 -0.000356232 0.001088310 11 1 -0.001058734 0.000123161 -0.000152656 12 6 -0.000741791 -0.000134475 -0.000190793 13 1 0.000669686 0.000464764 0.000968381 14 1 -0.001009614 -0.000260385 -0.000202336 15 6 -0.003496835 -0.000014714 -0.001389853 16 6 -0.040285318 0.020784333 0.033122212 17 6 -0.039073621 -0.018135016 0.034687926 18 1 -0.000015146 0.000014995 -0.000051429 19 1 0.003036172 -0.002461041 -0.002270572 20 1 0.002517959 0.002363540 -0.001737583 21 1 -0.000302974 -0.000022986 -0.000235963 22 8 -0.001896521 0.002035362 -0.002192947 23 8 -0.001531179 -0.002358363 -0.002439943 ------------------------------------------------------------------- Cartesian Forces: Max 0.040563986 RMS 0.013611800 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 = 0.000011154 at pt 45 Maximum DWI gradient std dev = 0.003439346 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 = 0.25616 NET REACTION COORDINATE UP TO THIS POINT = 1.02326 # 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 -0.681823 0.751923 1.439279 2 6 0 -1.033802 1.343858 0.166608 3 6 0 -0.879442 -1.320273 0.247556 4 6 0 -0.617072 -0.601870 1.491641 5 1 0 -0.341410 1.388726 2.249219 6 1 0 -0.967902 2.427301 0.075769 7 1 0 -0.775064 -2.410046 0.289891 8 1 0 -0.233747 -1.143831 2.347919 9 6 0 -2.091433 -0.844121 -0.545304 10 1 0 -3.023074 -1.233296 -0.091533 11 1 0 -2.055549 -1.274117 -1.564242 12 6 0 -2.154738 0.696413 -0.619247 13 1 0 -3.137976 1.046309 -0.247423 14 1 0 -2.103197 1.030827 -1.673664 15 6 0 2.358168 0.046493 0.336720 16 6 0 0.523885 0.699665 -0.942247 17 6 0 0.520806 -0.783242 -0.848056 18 1 0 2.172787 0.103630 1.417676 19 1 0 0.319970 1.284862 -1.825836 20 1 0 0.395233 -1.433999 -1.711379 21 1 0 3.410219 0.049234 0.024267 22 8 0 1.741453 -1.150164 -0.191516 23 8 0 1.700562 1.168892 -0.309175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447055 0.000000 3 C 2.398594 2.669826 0.000000 4 C 1.356352 2.390656 1.460373 0.000000 5 H 1.085081 2.195151 3.410983 2.147647 0.000000 6 H 2.178965 1.089239 3.752552 3.362090 2.488978 7 H 3.365685 3.764829 1.095578 2.176847 4.296241 8 H 2.149485 3.403940 2.204446 1.083454 2.536765 9 C 2.910829 2.532322 1.524555 2.526177 3.982153 10 H 3.430151 3.265817 2.172027 2.948556 4.421022 11 H 3.874675 3.300546 2.160549 3.443770 4.956964 12 C 2.531816 1.514348 2.538651 2.916471 3.463460 13 H 2.994047 2.165065 3.308578 3.477901 3.764472 14 H 3.433439 2.151324 3.273581 3.859200 4.315205 15 C 3.309806 3.635596 3.515412 3.256728 3.570289 16 C 2.669856 2.017655 2.732235 2.986568 3.377721 17 C 3.005819 2.823279 1.857273 2.608035 3.879945 18 H 2.927379 3.658627 3.565499 2.878631 2.943488 19 H 3.456673 2.409567 3.538965 3.929817 4.129683 20 H 3.983083 3.644923 2.339905 3.460714 4.919019 21 H 4.386438 4.630943 4.508504 4.335459 4.562825 22 O 3.485641 3.748391 2.662858 2.948946 4.091634 23 O 2.984411 2.780958 3.627990 3.427823 3.280755 6 7 8 9 10 6 H 0.000000 7 H 4.845922 0.000000 8 H 4.295886 2.476248 0.000000 9 C 3.514292 2.209638 3.451313 0.000000 10 H 4.201391 2.565886 3.706653 1.106942 0.000000 11 H 4.192029 2.523447 4.317516 1.106536 1.762567 12 C 2.210792 3.518539 3.985070 1.543606 2.180886 13 H 2.592453 4.221191 4.468452 2.181218 2.287817 14 H 2.509891 4.178407 4.939344 2.188324 2.911282 15 C 4.098669 3.981699 3.489960 4.622782 5.547885 16 C 2.499302 3.588277 3.846776 3.062797 4.128071 17 C 3.657498 2.370801 3.303579 2.630430 3.651570 18 H 4.130870 4.034885 2.865819 4.789060 5.573334 19 H 2.565128 4.396333 4.860596 3.462253 4.530438 20 H 4.467848 2.515422 4.117975 2.809127 3.788008 21 H 4.982549 4.861606 4.483442 5.602738 6.560911 22 O 4.495587 2.855156 3.217171 3.861327 4.766301 23 O 2.975310 4.392767 4.018755 4.299675 5.303830 11 12 13 14 15 11 H 0.000000 12 C 2.187657 0.000000 13 H 2.879243 1.107898 0.000000 14 H 2.308032 1.107377 1.762150 0.000000 15 C 4.983831 4.658605 5.616802 4.991427 0.000000 16 C 3.306988 2.698029 3.743283 2.747035 2.329589 17 C 2.718729 3.065986 4.134575 3.295128 2.338387 18 H 5.354330 4.819535 5.644945 5.357249 1.098224 19 H 3.501414 2.815371 3.808633 2.441194 3.219388 20 H 2.460395 3.497679 4.558362 3.509835 3.199950 21 H 5.843735 5.639300 6.629241 5.851859 1.097472 22 O 4.039427 4.332795 5.351304 4.662062 1.446153 23 O 4.653155 3.896501 4.840484 4.043448 1.452380 16 17 18 19 20 16 C 0.000000 17 C 1.485898 0.000000 18 H 2.939961 2.940939 0.000000 19 H 1.079243 2.296398 3.917730 0.000000 20 H 2.271703 1.088384 3.913436 2.722310 0.000000 21 H 3.112577 3.130922 1.864345 3.807794 3.781877 22 O 2.338362 1.433756 2.085077 3.258983 2.050087 23 O 1.416165 2.343724 2.083217 2.054201 3.231888 21 22 23 21 H 0.000000 22 O 2.066373 0.000000 23 O 2.070687 2.322399 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9710114 1.0919837 1.0038623 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6627516443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo PM6 IRC of PM6.chk" B after Tr= -0.000050 -0.000026 -0.000031 Rot= 1.000000 0.000009 0.000044 0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.398206105965E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-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=2.04D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.49D-04 Max=4.06D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.42D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.81D-05 Max=1.98D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.42D-06 Max=4.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.08D-07 Max=8.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 56 RMS=1.03D-07 Max=1.07D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.56D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.89D-09 Max=3.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003660836 -0.006559262 0.006560618 2 6 0.044482407 -0.014002679 -0.037618202 3 6 0.042013102 0.011668695 -0.038036255 4 6 0.003746030 0.006606712 0.004749409 5 1 -0.003532190 0.000713097 0.000943945 6 1 0.000875503 -0.000545847 -0.000434587 7 1 0.000167717 0.000455026 -0.000033428 8 1 -0.003317526 -0.001061463 0.000813090 9 6 0.000383235 -0.000148191 -0.000235420 10 1 0.001078502 -0.000410961 0.001342191 11 1 -0.001241381 0.000108090 -0.000144405 12 6 -0.000150101 -0.000215419 -0.000350561 13 1 0.000881289 0.000561934 0.001236603 14 1 -0.001216076 -0.000276705 -0.000213135 15 6 -0.004174605 0.000048629 -0.001579202 16 6 -0.043182519 0.020701024 0.035664631 17 6 -0.040289415 -0.017148291 0.036044796 18 1 -0.000032490 0.000008511 -0.000058844 19 1 0.002941340 -0.002748911 -0.001992766 20 1 0.002311421 0.002586196 -0.001447732 21 1 -0.000361733 -0.000021970 -0.000273148 22 8 -0.002786691 0.002277626 -0.002383616 23 8 -0.002256654 -0.002595840 -0.002553982 ------------------------------------------------------------------- Cartesian Forces: Max 0.044482407 RMS 0.014258636 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 = 0.000008264 at pt 45 Maximum DWI gradient std dev = 0.002595167 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 = 0.25616 NET REACTION COORDINATE UP TO THIS POINT = 1.27942 # 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 -0.680701 0.750013 1.441196 2 6 0 -1.019179 1.339228 0.154498 3 6 0 -0.865944 -1.316497 0.235546 4 6 0 -0.615895 -0.599983 1.492986 5 1 0 -0.355308 1.391565 2.252835 6 1 0 -0.964177 2.425093 0.073810 7 1 0 -0.774103 -2.408271 0.289488 8 1 0 -0.246735 -1.148042 2.351029 9 6 0 -2.091196 -0.844156 -0.545397 10 1 0 -3.018636 -1.234922 -0.086014 11 1 0 -2.060519 -1.273768 -1.564759 12 6 0 -2.154666 0.696331 -0.619380 13 1 0 -3.134256 1.048598 -0.242241 14 1 0 -2.108142 1.029784 -1.674480 15 6 0 2.356745 0.046520 0.336194 16 6 0 0.509854 0.706144 -0.930597 17 6 0 0.507982 -0.788445 -0.836510 18 1 0 2.172627 0.103645 1.417443 19 1 0 0.330573 1.274337 -1.833045 20 1 0 0.403366 -1.424147 -1.716513 21 1 0 3.408746 0.049160 0.023173 22 8 0 1.740680 -1.149597 -0.192099 23 8 0 1.699928 1.168254 -0.309786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455106 0.000000 3 C 2.399661 2.661376 0.000000 4 C 1.352542 2.390549 1.468698 0.000000 5 H 1.084540 2.201472 3.415231 2.147449 0.000000 6 H 2.180825 1.090247 3.746372 3.359530 2.487379 7 H 3.363021 3.757929 1.096957 2.177921 4.297542 8 H 2.149124 3.407040 2.210671 1.082998 2.543822 9 C 2.911602 2.531055 1.527815 2.528070 3.980183 10 H 3.426117 3.268321 2.178104 2.944410 4.411572 11 H 3.877545 3.296662 2.161002 3.448293 4.958403 12 C 2.534054 1.517081 2.538342 2.917248 3.459864 13 H 2.990493 2.171502 3.311675 3.474330 3.750411 14 H 3.438502 2.150990 3.270518 3.862095 4.315914 15 C 3.307871 3.619527 3.500524 3.254646 3.583000 16 C 2.654195 1.978932 2.709942 2.974396 3.369354 17 C 2.994623 2.800234 1.820938 2.593293 3.878371 18 H 2.925720 3.648194 3.556206 2.876918 2.957545 19 H 3.466735 2.403409 3.524648 3.933365 4.144706 20 H 3.984131 3.627748 2.330937 3.466846 4.925397 21 H 4.384696 4.613896 4.492560 4.333528 4.576193 22 O 3.484143 3.732452 2.646738 2.948733 4.102239 23 O 2.984671 2.763754 3.613180 3.426322 3.292551 6 7 8 9 10 6 H 0.000000 7 H 4.841906 0.000000 8 H 4.297411 2.473104 0.000000 9 C 3.513058 2.208670 3.447269 0.000000 10 H 4.200245 2.560405 3.691904 1.106289 0.000000 11 H 4.191473 2.525904 4.317292 1.106619 1.762437 12 C 2.210519 3.517179 3.983120 1.543568 2.181894 13 H 2.589184 4.219360 4.459602 2.182291 2.291776 14 H 2.512381 4.178164 4.940899 2.187868 2.912236 15 C 4.093285 3.978742 3.502092 4.621113 5.542118 16 C 2.477173 3.582838 3.844411 3.052420 4.114766 17 C 3.650036 2.352753 3.295347 2.616023 3.633128 18 H 4.127228 4.033016 2.879517 4.788659 5.567886 19 H 2.576182 4.391703 4.869053 3.465691 4.534942 20 H 4.460053 2.525662 4.128408 2.816156 3.795316 21 H 4.976954 4.858612 4.496081 5.600950 6.555305 22 O 4.490586 2.853124 3.227586 3.860231 4.761262 23 O 2.970564 4.389930 4.029225 4.298596 5.300016 11 12 13 14 15 11 H 0.000000 12 C 2.187212 0.000000 13 H 2.880165 1.107214 0.000000 14 H 2.306655 1.107516 1.761980 0.000000 15 C 4.986883 4.657060 5.611581 4.994480 0.000000 16 C 3.305908 2.682652 3.724332 2.740804 2.334710 17 C 2.713499 3.056371 4.122351 3.294276 2.343145 18 H 5.358201 4.819273 5.640079 5.361222 1.098300 19 H 3.504588 2.825507 3.819249 2.456070 3.212243 20 H 2.473129 3.499093 4.560999 3.511582 3.192516 21 H 5.846753 5.637664 6.624213 5.854887 1.097586 22 O 4.043355 4.331713 5.347857 4.664824 1.445450 23 O 4.656113 3.895698 4.836137 4.047587 1.451546 16 17 18 19 20 16 C 0.000000 17 C 1.497548 0.000000 18 H 2.939577 2.940608 0.000000 19 H 1.081387 2.297743 3.915272 0.000000 20 H 2.273134 1.090626 3.909746 2.701979 0.000000 21 H 3.121679 3.139279 1.864121 3.797598 3.772194 22 O 2.346079 1.437095 2.085142 3.249086 2.046369 23 O 1.419588 2.350924 2.083304 2.051025 3.221877 21 22 23 21 H 0.000000 22 O 2.065383 0.000000 23 O 2.069611 2.321194 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9757037 1.0957669 1.0067154 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.9148323293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo PM6 IRC of PM6.chk" B after Tr= -0.000079 -0.000030 0.000006 Rot= 1.000000 0.000010 0.000039 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.489102111461E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-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=1.22D-02 Max=9.56D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.77D-03 Max=1.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.18D-04 Max=3.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.66D-05 Max=9.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.57D-05 Max=1.66D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=3.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.87D-07 Max=6.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=7.29D-08 Max=6.78D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 3 RMS=1.09D-08 Max=1.31D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.87D-09 Max=1.68D-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 0.003375015 -0.005245679 0.005414688 2 6 0.047257129 -0.015035515 -0.038261164 3 6 0.042529582 0.011942515 -0.037132294 4 6 0.003652922 0.005065231 0.003676347 5 1 -0.003808986 0.000750907 0.000907341 6 1 0.001087760 -0.000644277 -0.000594675 7 1 0.000340087 0.000520303 -0.000181434 8 1 -0.003544474 -0.001131685 0.000772097 9 6 0.001123567 -0.000078064 -0.000357449 10 1 0.001276361 -0.000442178 0.001565650 11 1 -0.001379548 0.000076158 -0.000120075 12 6 0.000632053 -0.000288756 -0.000490876 13 1 0.001097373 0.000642407 0.001496340 14 1 -0.001393752 -0.000273329 -0.000208862 15 6 -0.004768466 0.000119428 -0.001721747 16 6 -0.044799229 0.020004783 0.037210938 17 6 -0.040018301 -0.015487675 0.036137809 18 1 -0.000051930 -0.000000405 -0.000064682 19 1 0.002654629 -0.002904763 -0.001589740 20 1 0.001973661 0.002702350 -0.001103450 21 1 -0.000414424 -0.000016333 -0.000303695 22 8 -0.003720092 0.002466080 -0.002492921 23 8 -0.003100937 -0.002741503 -0.002558147 ------------------------------------------------------------------- Cartesian Forces: Max 0.047257129 RMS 0.014479580 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 = 0.000006436 at pt 45 Maximum DWI gradient std dev = 0.002066854 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 = 0.25616 NET REACTION COORDINATE UP TO THIS POINT = 1.53558 # 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 -0.679682 0.748504 1.442716 2 6 0 -1.003895 1.334344 0.142360 3 6 0 -0.852547 -1.312725 0.224040 4 6 0 -0.614772 -0.598569 1.493978 5 1 0 -0.370023 1.394491 2.256213 6 1 0 -0.959680 2.422547 0.071267 7 1 0 -0.772496 -2.406298 0.288538 8 1 0 -0.260363 -1.152431 2.353913 9 6 0 -2.090718 -0.844170 -0.545522 10 1 0 -3.013526 -1.236616 -0.079741 11 1 0 -2.065907 -1.273567 -1.565159 12 6 0 -2.154324 0.696229 -0.619552 13 1 0 -3.129744 1.051148 -0.236125 14 1 0 -2.113681 1.028791 -1.675255 15 6 0 2.355152 0.046570 0.335631 16 6 0 0.495540 0.712317 -0.918641 17 6 0 0.495488 -0.793037 -0.825152 18 1 0 2.172391 0.103624 1.417192 19 1 0 0.339814 1.263463 -1.838558 20 1 0 0.410068 -1.414024 -1.720287 21 1 0 3.407090 0.049117 0.021978 22 8 0 1.739687 -1.148993 -0.192698 23 8 0 1.699086 1.167594 -0.310385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462618 0.000000 3 C 2.400774 2.652650 0.000000 4 C 1.349609 2.390490 1.476245 0.000000 5 H 1.083958 2.207666 3.419295 2.147834 0.000000 6 H 2.182130 1.091419 3.739930 3.357113 2.485676 7 H 3.360583 3.750643 1.098394 2.178497 4.298805 8 H 2.149340 3.409965 2.216469 1.082523 2.551153 9 C 2.912168 2.529879 1.531287 2.529486 3.977702 10 H 3.421316 3.270746 2.183554 2.939000 4.400854 11 H 3.880426 3.293128 2.162177 3.452497 4.959581 12 C 2.535794 1.520259 2.538142 2.917830 3.455622 13 H 2.985449 2.177770 3.314404 3.469857 3.734393 14 H 3.443350 2.151444 3.268100 3.865109 4.316309 15 C 3.305838 3.602626 3.485609 3.252448 3.596124 16 C 2.637890 1.939316 2.687723 2.961747 3.360694 17 C 2.983387 2.776685 1.785519 2.578538 3.876751 18 H 2.924182 3.637123 3.546816 2.875282 2.972232 19 H 3.474380 2.394705 3.508957 3.934996 4.157907 20 H 3.983550 3.608638 2.320531 3.470845 4.930401 21 H 4.382847 4.595987 4.476601 4.331473 4.590036 22 O 3.482587 3.715705 2.630619 2.948104 4.113070 23 O 2.984550 2.745704 3.598392 3.424762 3.304561 6 7 8 9 10 6 H 0.000000 7 H 4.837354 0.000000 8 H 4.298835 2.469866 0.000000 9 C 3.511569 2.207626 3.442666 0.000000 10 H 4.198876 2.554605 3.675550 1.105685 0.000000 11 H 4.190810 2.528277 4.316687 1.106642 1.762331 12 C 2.210109 3.515644 3.980719 1.543488 2.183005 13 H 2.585421 4.217324 4.449427 2.183467 2.296045 14 H 2.514879 4.177930 4.942339 2.187420 2.913323 15 C 4.086963 3.975043 3.514539 4.619049 5.535504 16 C 2.454072 3.576445 3.841652 3.041480 4.100687 17 C 3.641574 2.334673 3.287389 2.601782 3.614634 18 H 4.122958 4.030623 2.893685 4.787970 5.561545 19 H 2.584491 4.385079 4.875815 3.467210 4.537479 20 H 4.450298 2.533464 4.137271 2.821123 3.800508 21 H 4.970341 4.854798 4.509086 5.598742 6.548876 22 O 4.484658 2.850169 3.238122 3.858679 4.755362 23 O 2.964727 4.386357 4.039856 4.297104 5.295482 11 12 13 14 15 11 H 0.000000 12 C 2.186798 0.000000 13 H 2.881385 1.106539 0.000000 14 H 2.305484 1.107592 1.761811 0.000000 15 C 4.990144 4.655084 5.605369 4.997889 0.000000 16 C 3.304956 2.666738 3.704499 2.735078 2.339782 17 C 2.709108 3.046586 4.109778 3.293857 2.347490 18 H 5.362298 4.818710 5.634172 5.365592 1.098376 19 H 3.506960 2.833453 3.827624 2.470097 3.204608 20 H 2.484803 3.498698 4.561806 3.512646 3.184884 21 H 5.849975 5.635570 6.618224 5.858266 1.097706 22 O 4.047433 4.330169 5.343581 4.667886 1.444749 23 O 4.659281 3.894424 4.830805 4.052078 1.450673 16 17 18 19 20 16 C 0.000000 17 C 1.508255 0.000000 18 H 2.939125 2.940086 0.000000 19 H 1.083632 2.297916 3.911964 0.000000 20 H 2.274042 1.092789 3.905484 2.681018 0.000000 21 H 3.130771 3.147107 1.863887 3.787401 3.762767 22 O 2.353587 1.440394 2.085192 3.238586 2.042464 23 O 1.423298 2.357479 2.083403 2.047468 3.211564 21 22 23 21 H 0.000000 22 O 2.064410 0.000000 23 O 2.068510 2.319929 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9807561 1.0997859 1.0097251 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1964388190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo PM6 IRC of PM6.chk" B after Tr= -0.000109 -0.000032 0.000042 Rot= 1.000000 0.000010 0.000033 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580341329457E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-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=1.22D-02 Max=9.75D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=1.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.96D-04 Max=3.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.06D-05 Max=8.57D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=1.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=3.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=5.74D-08 Max=5.11D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.93D-09 Max=7.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003055354 -0.004147179 0.004142059 2 6 0.048994534 -0.015698013 -0.038131958 3 6 0.041713816 0.011723792 -0.035191902 4 6 0.003438279 0.003734572 0.002598518 5 1 -0.003995450 0.000763657 0.000825188 6 1 0.001290199 -0.000725420 -0.000746324 7 1 0.000509131 0.000554363 -0.000321469 8 1 -0.003685805 -0.001163890 0.000701565 9 6 0.001889868 -0.000017201 -0.000432654 10 1 0.001443742 -0.000448731 0.001749657 11 1 -0.001472259 0.000031317 -0.000082131 12 6 0.001546374 -0.000349401 -0.000596219 13 1 0.001310201 0.000703999 0.001738814 14 1 -0.001539788 -0.000253118 -0.000190403 15 6 -0.005280404 0.000197185 -0.001822740 16 6 -0.045306753 0.018956723 0.037896716 17 6 -0.038534054 -0.013451027 0.035187483 18 1 -0.000073108 -0.000011200 -0.000069241 19 1 0.002246014 -0.002942532 -0.001138862 20 1 0.001577999 0.002735777 -0.000770873 21 1 -0.000461424 -0.000005836 -0.000329085 22 8 -0.004643710 0.002611587 -0.002541148 23 8 -0.004022755 -0.002799424 -0.002474990 ------------------------------------------------------------------- Cartesian Forces: Max 0.048994534 RMS 0.014358434 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 = 0.000005412 at pt 67 Maximum DWI gradient std dev = 0.001740294 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 = 0.25616 NET REACTION COORDINATE UP TO THIS POINT = 1.79174 # 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 -0.678749 0.747289 1.443843 2 6 0 -0.987935 1.329219 0.130154 3 6 0 -0.839365 -1.309033 0.213095 4 6 0 -0.613714 -0.597526 1.494651 5 1 0 -0.385562 1.397484 2.259274 6 1 0 -0.954359 2.419681 0.068131 7 1 0 -0.770241 -2.404214 0.287072 8 1 0 -0.274635 -1.156959 2.356548 9 6 0 -2.089987 -0.844167 -0.545665 10 1 0 -3.007759 -1.238318 -0.072733 11 1 0 -2.071663 -1.273555 -1.565402 12 6 0 -2.153665 0.696107 -0.619754 13 1 0 -3.124356 1.053944 -0.229010 14 1 0 -2.119817 1.027886 -1.675954 15 6 0 2.353378 0.046648 0.335033 16 6 0 0.480969 0.718227 -0.906382 17 6 0 0.483418 -0.797018 -0.814048 18 1 0 2.172066 0.103558 1.416921 19 1 0 0.347517 1.252427 -1.842396 20 1 0 0.415344 -1.403693 -1.722897 21 1 0 3.405236 0.049123 0.020672 22 8 0 1.738458 -1.148347 -0.193313 23 8 0 1.698001 1.166919 -0.310965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469699 0.000000 3 C 2.401873 2.643733 0.000000 4 C 1.347345 2.390447 1.483086 0.000000 5 H 1.083346 2.213744 3.423159 2.148666 0.000000 6 H 2.182988 1.092741 3.733302 3.354778 2.483853 7 H 3.358342 3.743065 1.099851 2.178731 4.300053 8 H 2.150000 3.412727 2.221809 1.082038 2.558700 9 C 2.912467 2.528805 1.534885 2.530435 3.974637 10 H 3.415688 3.273087 2.188294 2.932364 4.388807 11 H 3.883242 3.289955 2.163994 3.456378 4.960396 12 C 2.537012 1.523850 2.538032 2.918157 3.450640 13 H 2.978837 2.183820 3.316670 3.464345 3.716257 14 H 3.447977 2.152669 3.266382 3.868209 4.316278 15 C 3.303658 3.584876 3.470785 3.250125 3.609606 16 C 2.620944 1.898789 2.665763 2.948643 3.351663 17 C 2.972135 2.752686 1.751267 2.563901 3.875084 18 H 2.922715 3.625413 3.537418 2.873697 2.987518 19 H 3.479619 2.383334 3.492107 3.934739 4.169189 20 H 3.981457 3.587728 2.308965 3.472964 4.934139 21 H 4.380843 4.577181 4.460746 4.329288 4.604299 22 O 3.480892 3.698132 2.614605 2.947090 4.124063 23 O 2.984021 2.726753 3.583741 3.423089 3.316704 6 7 8 9 10 6 H 0.000000 7 H 4.832370 0.000000 8 H 4.300143 2.466576 0.000000 9 C 3.509858 2.206565 3.437468 0.000000 10 H 4.197291 2.548580 3.657594 1.105135 0.000000 11 H 4.190082 2.530563 4.315622 1.106604 1.762265 12 C 2.209577 3.513999 3.977811 1.543369 2.184195 13 H 2.581166 4.215099 4.437805 2.184723 2.300540 14 H 2.517383 4.177815 4.943614 2.187013 2.914522 15 C 4.079662 3.970645 3.527272 4.616566 5.528038 16 C 2.429977 3.569243 3.838486 3.030018 4.085861 17 C 3.632161 2.316723 3.279769 2.587792 3.596193 18 H 4.118032 4.027735 2.908290 4.786964 5.554303 19 H 2.589879 4.376647 4.880917 3.466792 4.537994 20 H 4.438699 2.539022 4.144734 2.824116 3.803685 21 H 4.962647 4.850200 4.522434 5.596087 6.541616 22 O 4.477772 2.846321 3.248755 3.856640 4.748601 23 O 2.957725 4.382106 4.050596 4.295161 5.290188 11 12 13 14 15 11 H 0.000000 12 C 2.186445 0.000000 13 H 2.882943 1.105880 0.000000 14 H 2.304597 1.107601 1.761654 0.000000 15 C 4.993553 4.652618 5.598068 5.001637 0.000000 16 C 3.304153 2.650272 3.683736 2.729875 2.344791 17 C 2.705560 3.036672 4.096873 3.293932 2.351364 18 H 5.366556 4.817791 5.627114 5.370337 1.098451 19 H 3.508524 2.839058 3.833577 2.483114 3.196651 20 H 2.495384 3.496554 4.560828 3.513092 3.177190 21 H 5.853335 5.632949 6.611171 5.861973 1.097831 22 O 4.051583 4.328104 5.338382 4.671242 1.444053 23 O 4.662605 3.892601 4.824377 4.056878 1.449772 16 17 18 19 20 16 C 0.000000 17 C 1.518058 0.000000 18 H 2.938599 2.939352 0.000000 19 H 1.085956 2.296997 3.907944 0.000000 20 H 2.274542 1.094849 3.900811 2.659672 0.000000 21 H 3.139820 3.154320 1.863648 3.777382 3.753686 22 O 2.360899 1.443562 2.085218 3.227679 2.038494 23 O 1.427240 2.363335 2.083522 2.043625 3.201063 21 22 23 21 H 0.000000 22 O 2.063462 0.000000 23 O 2.067390 2.318606 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9861479 1.1040490 1.0128993 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5078077486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo PM6 IRC of PM6.chk" B after Tr= -0.000140 -0.000033 0.000075 Rot= 1.000000 0.000009 0.000026 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.669968524513E-01 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.91D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.75D-03 Max=1.46D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.90D-04 Max=2.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.59D-05 Max=7.62D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.19D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.53D-06 Max=2.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.70D-07 Max=3.40D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 35 RMS=5.15D-08 Max=3.72D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.15D-09 Max=6.11D-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 0.002733048 -0.003285622 0.002838047 2 6 0.049721985 -0.015976437 -0.037332753 3 6 0.039721398 0.011030193 -0.032417166 4 6 0.003120744 0.002643248 0.001610846 5 1 -0.004102280 0.000756384 0.000708448 6 1 0.001473496 -0.000783383 -0.000878939 7 1 0.000660490 0.000553124 -0.000439173 8 1 -0.003754577 -0.001162002 0.000615219 9 6 0.002626089 0.000026528 -0.000449167 10 1 0.001572183 -0.000430646 0.001887373 11 1 -0.001519503 -0.000022313 -0.000033363 12 6 0.002545570 -0.000395452 -0.000658314 13 1 0.001513553 0.000745644 0.001956509 14 1 -0.001651242 -0.000219160 -0.000158753 15 6 -0.005710717 0.000284077 -0.001885982 16 6 -0.044783316 0.017682244 0.037771428 17 6 -0.036024361 -0.011211728 0.033329809 18 1 -0.000095671 -0.000023415 -0.000072721 19 1 0.001772344 -0.002877593 -0.000693639 20 1 0.001174908 0.002706210 -0.000487347 21 1 -0.000502721 0.000009568 -0.000350080 22 8 -0.005512659 0.002719087 -0.002542385 23 8 -0.004978761 -0.002768556 -0.002317895 ------------------------------------------------------------------- Cartesian Forces: Max 0.049721985 RMS 0.013938995 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= -0.0008500626 Current lowest Hessian eigenvalue = 0.0005930689 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004944 at pt 29 Maximum DWI gradient std dev = 0.001541541 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 = 0.25616 NET REACTION COORDINATE UP TO THIS POINT = 2.04789 # 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 -0.677888 0.746283 1.444577 2 6 0 -0.971281 1.323867 0.117851 3 6 0 -0.826517 -1.305505 0.202776 4 6 0 -0.612739 -0.596776 1.495040 5 1 0 -0.401979 1.400537 2.261943 6 1 0 -0.948151 2.416520 0.064396 7 1 0 -0.767349 -2.402114 0.285140 8 1 0 -0.289602 -1.161596 2.358934 9 6 0 -2.088992 -0.844153 -0.545807 10 1 0 -3.001350 -1.239969 -0.065003 11 1 0 -2.077740 -1.273768 -1.565447 12 6 0 -2.152636 0.695967 -0.619977 13 1 0 -3.117986 1.056977 -0.220807 14 1 0 -2.126562 1.027105 -1.676535 15 6 0 2.351406 0.046760 0.334396 16 6 0 0.466175 0.723909 -0.893827 17 6 0 0.471870 -0.800387 -0.803277 18 1 0 2.171636 0.103438 1.416628 19 1 0 0.353581 1.241380 -1.844645 20 1 0 0.419261 -1.393158 -1.724575 21 1 0 3.403158 0.049201 0.019240 22 8 0 1.736974 -1.147654 -0.193948 23 8 0 1.696633 1.166237 -0.311519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476443 0.000000 3 C 2.402914 2.634723 0.000000 4 C 1.345585 2.390412 1.489277 0.000000 5 H 1.082710 2.219710 3.426815 2.149841 0.000000 6 H 2.183490 1.094204 3.726582 3.352491 2.481882 7 H 3.356293 3.735306 1.101289 2.178763 4.301325 8 H 2.151004 3.415357 2.226658 1.081550 2.566429 9 C 2.912444 2.527851 1.538527 2.530924 3.970908 10 H 3.409179 3.275343 2.192236 2.924533 4.375348 11 H 3.885927 3.287164 2.166374 3.459931 4.960745 12 C 2.537675 1.527824 2.537992 2.918178 3.444804 13 H 2.970541 2.189581 3.318370 3.457643 3.695778 14 H 3.452370 2.154661 3.265424 3.871374 4.315698 15 C 3.301280 3.566250 3.456174 3.247674 3.623434 16 C 2.603365 1.857342 2.644260 2.935123 3.342214 17 C 2.960908 2.728299 1.718457 2.549528 3.873403 18 H 2.921270 3.613059 3.528099 2.872141 3.003417 19 H 3.482531 2.369273 3.474361 3.932695 4.178548 20 H 3.977998 3.565160 2.296590 3.473495 4.936749 21 H 4.378635 4.557435 4.445117 4.326974 4.618971 22 O 3.478983 3.679712 2.598806 2.945726 4.135190 23 O 2.983049 2.706838 3.569355 3.421267 3.328930 6 7 8 9 10 6 H 0.000000 7 H 4.827075 0.000000 8 H 4.301337 2.463280 0.000000 9 C 3.507970 2.205552 3.431631 0.000000 10 H 4.195507 2.542429 3.638019 1.104645 0.000000 11 H 4.189342 2.532778 4.314021 1.106508 1.762251 12 C 2.208948 3.512317 3.974336 1.543218 2.185443 13 H 2.576409 4.212694 4.424577 2.186035 2.305177 14 H 2.519915 4.177939 4.944678 2.186679 2.915804 15 C 4.071331 3.965607 3.540311 4.613633 5.519708 16 C 2.404878 3.561400 3.834942 3.018081 4.070318 17 C 3.621851 2.299097 3.272597 2.574145 3.577924 18 H 4.112414 4.024387 2.923345 4.785607 5.546148 19 H 2.592276 4.366637 4.884470 3.464475 4.536494 20 H 4.425368 2.542635 4.151042 2.825284 3.805026 21 H 4.953799 4.844871 4.536152 5.592948 6.533512 22 O 4.469897 2.841624 3.259511 3.854080 4.740977 23 O 2.949475 4.377253 4.061435 4.292728 5.284093 11 12 13 14 15 11 H 0.000000 12 C 2.186179 0.000000 13 H 2.884881 1.105245 0.000000 14 H 2.304070 1.107541 1.761522 0.000000 15 C 4.997052 4.649589 5.589547 5.005708 0.000000 16 C 3.303527 2.633238 3.661980 2.725223 2.349714 17 C 2.702870 3.026666 4.083643 3.294565 2.354699 18 H 5.370909 4.816448 5.618766 5.375437 1.098525 19 H 3.509308 2.842254 3.837008 2.495052 3.188517 20 H 2.504913 3.492740 4.558135 3.513003 3.169528 21 H 5.856767 5.629720 6.602920 5.865983 1.097958 22 O 4.055732 4.325449 5.332144 4.674886 1.443364 23 O 4.666032 3.890137 4.816713 4.061951 1.448848 16 17 18 19 20 16 C 0.000000 17 C 1.526994 0.000000 18 H 2.937990 2.938381 0.000000 19 H 1.088351 2.295049 3.903350 0.000000 20 H 2.274713 1.096784 3.895867 2.638090 0.000000 21 H 3.148777 3.160820 1.863406 3.767662 3.744988 22 O 2.368019 1.446501 2.085214 3.216530 2.034567 23 O 1.431351 2.368434 2.083666 2.039586 3.190441 21 22 23 21 H 0.000000 22 O 2.062542 0.000000 23 O 2.066252 2.317228 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9918451 1.1085655 1.0162460 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.8488385640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo PM6 IRC of PM6.chk" B after Tr= -0.000170 -0.000033 0.000106 Rot= 1.000000 0.000008 0.000019 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756232630358E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 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=9.90D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.30D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.86D-04 Max=2.35D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.24D-05 Max=6.80D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=9.71D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.29D-06 Max=1.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.41D-07 Max=3.05D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 35 RMS=4.71D-08 Max=3.70D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.91D-09 Max=5.79D-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 0.002420089 -0.002633004 0.001559330 2 6 0.049393866 -0.015839878 -0.035868268 3 6 0.036683287 0.009889321 -0.028948635 4 6 0.002707020 0.001765137 0.000767099 5 1 -0.004133600 0.000732681 0.000566046 6 1 0.001628918 -0.000813067 -0.000984309 7 1 0.000783629 0.000515704 -0.000525292 8 1 -0.003758104 -0.001128194 0.000523908 9 6 0.003287763 0.000047330 -0.000398742 10 1 0.001654377 -0.000388458 0.001973065 11 1 -0.001521636 -0.000080712 0.000023422 12 6 0.003587986 -0.000426423 -0.000671729 13 1 0.001701141 0.000766477 0.002141924 14 1 -0.001724540 -0.000174387 -0.000114867 15 6 -0.006056322 0.000383626 -0.001913447 16 6 -0.043229022 0.016221922 0.036814861 17 6 -0.032637060 -0.008878547 0.030660682 18 1 -0.000119294 -0.000036543 -0.000075189 19 1 0.001280168 -0.002725351 -0.000291272 20 1 0.000797927 0.002628272 -0.000271399 21 1 -0.000537842 0.000029745 -0.000366777 22 8 -0.006286232 0.002789206 -0.002506082 23 8 -0.005922520 -0.002644858 -0.002094329 ------------------------------------------------------------------- Cartesian Forces: Max 0.049393866 RMS 0.013241187 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 = 0.000004899 at pt 29 Maximum DWI gradient std dev = 0.001434828 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 = 0.25615 NET REACTION COORDINATE UP TO THIS POINT = 2.30405 # 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 -0.677083 0.745419 1.444909 2 6 0 -0.953911 1.318311 0.105432 3 6 0 -0.814123 -1.302239 0.193160 4 6 0 -0.611868 -0.596263 1.495182 5 1 0 -0.419378 1.403657 2.264147 6 1 0 -0.940975 2.413099 0.060055 7 1 0 -0.763830 -2.400107 0.282801 8 1 0 -0.305375 -1.166316 2.361094 9 6 0 -2.087717 -0.844136 -0.545928 10 1 0 -2.994314 -1.241495 -0.056547 11 1 0 -2.084107 -1.274247 -1.565245 12 6 0 -2.151169 0.695811 -0.620208 13 1 0 -3.110488 1.060243 -0.211388 14 1 0 -2.133946 1.026485 -1.676951 15 6 0 2.349204 0.046917 0.333716 16 6 0 0.451205 0.729393 -0.880994 17 6 0 0.460950 -0.803130 -0.792924 18 1 0 2.171077 0.103255 1.416310 19 1 0 0.357966 1.230436 -1.845431 20 1 0 0.421915 -1.382373 -1.725570 21 1 0 3.400818 0.049379 0.017659 22 8 0 1.735209 -1.146905 -0.194608 23 8 0 1.694936 1.165560 -0.312039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482915 0.000000 3 C 2.403863 2.625742 0.000000 4 C 1.344207 2.390396 1.494848 0.000000 5 H 1.082054 2.225547 3.430260 2.151288 0.000000 6 H 2.183716 1.095804 3.719886 3.350248 2.479729 7 H 3.354453 3.727496 1.102669 2.178718 4.302673 8 H 2.152276 3.417892 2.230973 1.081066 2.574326 9 C 2.912044 2.527046 1.542126 2.530948 3.966415 10 H 3.401728 3.277512 2.195285 2.915516 4.360360 11 H 3.888418 3.284793 2.169247 3.463143 4.960517 12 C 2.537734 1.532151 2.538004 2.917838 3.437971 13 H 2.960387 2.194948 3.319379 3.449564 3.672639 14 H 3.456510 2.157437 3.265304 3.874592 4.314424 15 C 3.298647 3.546706 3.441891 3.245094 3.637630 16 C 2.585172 1.814997 2.623431 2.921250 3.332335 17 C 2.949749 2.703588 1.687389 2.535579 3.871765 18 H 2.919796 3.600043 3.518938 2.870598 3.019989 19 H 3.483232 2.352576 3.456022 3.929008 4.186037 20 H 3.973315 3.541068 2.283799 3.472740 4.938378 21 H 4.376162 4.536690 4.429830 4.324532 4.634078 22 O 3.476789 3.660421 2.583328 2.944039 4.146455 23 O 2.981587 2.685890 3.555367 3.419271 3.341220 6 7 8 9 10 6 H 0.000000 7 H 4.821613 0.000000 8 H 4.302439 2.460025 0.000000 9 C 3.505968 2.204658 3.425102 0.000000 10 H 4.193549 2.536257 3.616771 1.104221 0.000000 11 H 4.188660 2.534950 4.311807 1.106353 1.762305 12 C 2.208258 3.510676 3.970219 1.543042 2.186724 13 H 2.571125 4.210113 4.409523 2.187381 2.309863 14 H 2.522513 4.178443 4.945489 2.186453 2.917135 15 C 4.061895 3.959988 3.553728 4.610208 5.510489 16 C 2.378783 3.553097 3.831091 3.005726 4.054098 17 C 3.610692 2.282018 3.266035 2.560936 3.559952 18 H 4.106054 4.020615 2.938918 4.783854 5.537050 19 H 2.591683 4.355301 4.886645 3.460336 4.533026 20 H 4.410390 2.544667 4.156496 2.824803 3.804748 21 H 4.943697 4.838861 4.550326 5.589277 6.524536 22 O 4.460992 2.836129 3.270469 3.850956 4.732483 23 O 2.939870 4.371882 4.072411 4.289760 5.277144 11 12 13 14 15 11 H 0.000000 12 C 2.186028 0.000000 13 H 2.887252 1.104643 0.000000 14 H 2.303981 1.107406 1.761433 0.000000 15 C 5.000578 4.645900 5.579623 5.010087 0.000000 16 C 3.303117 2.615624 3.639161 2.721180 2.354504 17 C 2.701064 3.016590 4.070074 3.295828 2.357414 18 H 5.375293 4.814596 5.608935 5.380878 1.098596 19 H 3.509368 2.843018 3.837868 2.505914 3.180319 20 H 2.513473 3.487325 4.553788 3.512462 3.161957 21 H 5.860202 5.625771 6.593285 5.870268 1.098084 22 O 4.059808 4.322114 5.324712 4.678817 1.442681 23 O 4.669513 3.886920 4.807631 4.067267 1.447905 16 17 18 19 20 16 C 0.000000 17 C 1.535081 0.000000 18 H 2.937279 2.937139 0.000000 19 H 1.090816 2.292110 3.898316 0.000000 20 H 2.274581 1.098579 3.890767 2.616338 0.000000 21 H 3.157563 3.166487 1.863167 3.758317 3.736659 22 O 2.374928 1.449103 2.085171 3.205272 2.030771 23 O 1.435554 2.372701 2.083841 2.035433 3.179719 21 22 23 21 H 0.000000 22 O 2.061651 0.000000 23 O 2.065090 2.315796 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9978031 1.1133500 1.0197767 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.2194504781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo PM6 IRC of PM6.chk" B after Tr= -0.000201 -0.000030 0.000135 Rot= 1.000000 0.000007 0.000012 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.837457842156E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 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=9.83D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.33D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.84D-04 Max=2.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.97D-05 Max=6.10D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.26D-06 Max=8.49D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.06D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.14D-07 Max=2.74D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 33 RMS=4.36D-08 Max=3.59D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.63D-09 Max=5.26D-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 0.002117107 -0.002147760 0.000346825 2 6 0.047895248 -0.015235796 -0.033675377 3 6 0.032736155 0.008343743 -0.024912365 4 6 0.002196568 0.001058433 0.000098182 5 1 -0.004088121 0.000694298 0.000405835 6 1 0.001747348 -0.000809319 -0.001055257 7 1 0.000870978 0.000443786 -0.000574346 8 1 -0.003699288 -0.001063097 0.000436191 9 6 0.003838462 0.000040586 -0.000274469 10 1 0.001683291 -0.000323047 0.002001435 11 1 -0.001479109 -0.000139943 0.000085396 12 6 0.004631517 -0.000441786 -0.000630479 13 1 0.001865304 0.000764996 0.002286150 14 1 -0.001754773 -0.000121518 -0.000059590 15 6 -0.006309013 0.000499431 -0.001904703 16 6 -0.040575678 0.014560660 0.034946901 17 6 -0.028516831 -0.006535339 0.027268269 18 1 -0.000143705 -0.000049869 -0.000076601 19 1 0.000808221 -0.002500329 0.000041559 20 1 0.000467973 0.002510790 -0.000129123 21 1 -0.000565742 0.000054311 -0.000378577 22 8 -0.006924465 0.002818770 -0.002437835 23 8 -0.006801451 -0.002422002 -0.001808020 ------------------------------------------------------------------- Cartesian Forces: Max 0.047895248 RMS 0.012269956 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 = 0.000005067 at pt 19 Maximum DWI gradient std dev = 0.001411632 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 = 0.25614 NET REACTION COORDINATE UP TO THIS POINT = 2.56019 # 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 -0.676324 0.744641 1.444817 2 6 0 -0.935807 1.312590 0.092901 3 6 0 -0.802297 -1.299349 0.184335 4 6 0 -0.611137 -0.595954 1.495112 5 1 0 -0.437939 1.406861 2.265805 6 1 0 -0.932713 2.409468 0.055090 7 1 0 -0.759686 -2.398315 0.280116 8 1 0 -0.322144 -1.171095 2.363080 9 6 0 -2.086140 -0.844125 -0.545995 10 1 0 -2.986657 -1.242806 -0.047339 11 1 0 -2.090748 -1.275039 -1.564737 12 6 0 -2.149170 0.695637 -0.620431 13 1 0 -3.101651 1.063745 -0.200565 14 1 0 -2.142021 1.026071 -1.677137 15 6 0 2.346727 0.047137 0.332986 16 6 0 0.436144 0.734682 -0.867927 17 6 0 0.450763 -0.805222 -0.783085 18 1 0 2.170353 0.102996 1.415960 19 1 0 0.360678 1.219674 -1.844917 20 1 0 0.423417 -1.371235 -1.726143 21 1 0 3.398159 0.049695 0.015895 22 8 0 1.733124 -1.146088 -0.195302 23 8 0 1.692846 1.164903 -0.312514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489152 0.000000 3 C 2.404699 2.616946 0.000000 4 C 1.343121 2.390428 1.499814 0.000000 5 H 1.081381 2.231205 3.433489 2.152959 0.000000 6 H 2.183741 1.097534 3.713359 3.348079 2.477354 7 H 3.352856 3.719796 1.103955 2.178712 4.304166 8 H 2.153763 3.420378 2.234709 1.080590 2.582388 9 C 2.911201 2.526435 1.545595 2.530482 3.961026 10 H 3.393245 3.279588 2.197339 2.905282 4.343654 11 H 3.890645 3.282906 2.172545 3.465989 4.959579 12 C 2.537110 1.536790 2.538048 2.917066 3.429944 13 H 2.948105 2.199757 3.319547 3.439852 3.646379 14 H 3.460357 2.161037 3.266117 3.877852 4.312273 15 C 3.295681 3.526193 3.428042 3.242385 3.652260 16 C 2.566412 1.771840 2.603512 2.907120 3.322066 17 C 2.938698 2.678629 1.658379 2.522222 3.870249 18 H 2.918238 3.586340 3.510003 2.869057 3.037349 19 H 3.481864 2.333376 3.437419 3.923866 4.191761 20 H 3.967537 3.515583 2.271006 3.471001 4.939170 21 H 4.373349 4.514874 4.414988 4.321967 4.649692 22 O 3.474231 3.640240 2.568263 2.942058 4.157897 23 O 2.979564 2.663830 3.541911 3.417085 3.353583 6 7 8 9 10 6 H 0.000000 7 H 4.816155 0.000000 8 H 4.303492 2.456878 0.000000 9 C 3.503936 2.203962 3.417793 0.000000 10 H 4.191453 2.530183 3.593730 1.103872 0.000000 11 H 4.188135 2.537117 4.308888 1.106139 1.762439 12 C 2.207558 3.509158 3.965357 1.542849 2.188008 13 H 2.565273 4.207341 4.392317 2.188733 2.314493 14 H 2.525238 4.179487 4.945994 2.186376 2.918468 15 C 4.051241 3.953837 3.567666 4.606220 5.500325 16 C 2.351731 3.544529 3.827061 2.993024 4.037250 17 C 3.598718 2.265729 3.260307 2.548255 3.542408 18 H 4.098877 4.016444 2.955146 4.781636 5.526950 19 H 2.588145 4.342905 4.887664 3.454473 4.527664 20 H 4.393813 2.545526 4.161450 2.822848 3.803088 21 H 4.932191 4.832208 4.565113 5.584995 6.514632 22 O 4.450995 2.829875 3.281779 3.847200 4.723090 23 O 2.928760 4.366079 4.083611 4.286193 5.269263 11 12 13 14 15 11 H 0.000000 12 C 2.186022 0.000000 13 H 2.890121 1.104088 0.000000 14 H 2.304424 1.107188 1.761413 0.000000 15 C 5.004066 4.641406 5.568033 5.014755 0.000000 16 C 3.302984 2.597427 3.615197 2.717842 2.359075 17 C 2.700182 3.006441 4.056108 3.297801 2.359408 18 H 5.379639 4.812109 5.597341 5.386640 1.098663 19 H 3.508786 2.841358 3.836134 2.515777 3.172144 20 H 2.521176 3.480339 4.547815 3.511545 3.154507 21 H 5.863566 5.620944 6.581997 5.874799 1.098209 22 O 4.063739 4.317973 5.315867 4.683039 1.442006 23 O 4.673004 3.882797 4.796871 4.072797 1.446938 16 17 18 19 20 16 C 0.000000 17 C 1.542309 0.000000 18 H 2.936434 2.935583 0.000000 19 H 1.093353 2.288189 3.892969 0.000000 20 H 2.274111 1.100217 3.885608 2.594388 0.000000 21 H 3.166050 3.171182 1.862936 3.749368 3.728649 22 O 2.381570 1.451250 2.085077 3.194004 2.027190 23 O 1.439748 2.376047 2.084054 2.031239 3.168879 21 22 23 21 H 0.000000 22 O 2.060787 0.000000 23 O 2.063887 2.314312 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0039680 1.1184274 1.0235097 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6199265018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo PM6 IRC of PM6.chk" B after Tr= -0.000233 -0.000023 0.000163 Rot= 1.000000 0.000005 0.000004 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.911961322685E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 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=9.72D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.38D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.82D-04 Max=2.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.79D-05 Max=5.53D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.25D-06 Max=7.99D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.83D-06 Max=1.78D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.88D-07 Max=2.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 32 RMS=4.09D-08 Max=3.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.35D-09 Max=5.02D-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 0.001816275 -0.001789599 -0.000760192 2 6 0.045045403 -0.014088421 -0.030641617 3 6 0.028046746 0.006459076 -0.020450827 4 6 0.001584726 0.000482205 -0.000378614 5 1 -0.003959337 0.000640806 0.000235954 6 1 0.001818185 -0.000766411 -0.001084415 7 1 0.000917370 0.000341658 -0.000583675 8 1 -0.003577142 -0.000966000 0.000358663 9 6 0.004247129 0.000002578 -0.000069854 10 1 0.001651977 -0.000235702 0.001967096 11 1 -0.001392292 -0.000195928 0.000149631 12 6 0.005626884 -0.000439660 -0.000525194 13 1 0.001995051 0.000738337 0.002377154 14 1 -0.001734926 -0.000063209 0.000006267 15 6 -0.006453143 0.000633448 -0.001856182 16 6 -0.036696946 0.012645068 0.032034150 17 6 -0.023833125 -0.004267845 0.023255356 18 1 -0.000168700 -0.000062218 -0.000076765 19 1 0.000389505 -0.002215740 0.000284619 20 1 0.000196629 0.002356050 -0.000057687 21 1 -0.000584593 0.000082418 -0.000384033 22 8 -0.007384301 0.002800243 -0.002339503 23 8 -0.007551374 -0.002091152 -0.001460333 ------------------------------------------------------------------- Cartesian Forces: Max 0.045045403 RMS 0.011019965 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 = 0.000005410 at pt 19 Maximum DWI gradient std dev = 0.001495581 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25613 NET REACTION COORDINATE UP TO THIS POINT = 2.81632 # 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 -0.675603 0.743898 1.444257 2 6 0 -0.916961 1.306770 0.080297 3 6 0 -0.791141 -1.296973 0.176401 4 6 0 -0.610606 -0.595836 1.494866 5 1 0 -0.457948 1.410174 2.266822 6 1 0 -0.923177 2.405700 0.049468 7 1 0 -0.754885 -2.396881 0.277146 8 1 0 -0.340236 -1.175908 2.364979 9 6 0 -2.084218 -0.844138 -0.545962 10 1 0 -2.978368 -1.243779 -0.037305 11 1 0 -2.097667 -1.276209 -1.563838 12 6 0 -2.146499 0.695447 -0.620619 13 1 0 -3.091168 1.067488 -0.188047 14 1 0 -2.150871 1.025922 -1.676998 15 6 0 2.343898 0.047447 0.332195 16 6 0 0.421142 0.739748 -0.854722 17 6 0 0.441413 -0.806625 -0.773862 18 1 0 2.169404 0.102646 1.415569 19 1 0 0.361757 1.209135 -1.843305 20 1 0 0.423861 -1.359581 -1.726567 21 1 0 3.395092 0.050205 0.013899 22 8 0 1.730657 -1.145181 -0.196048 23 8 0 1.690275 1.164291 -0.312924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495147 0.000000 3 C 2.405403 2.608552 0.000000 4 C 1.342265 2.390559 1.504173 0.000000 5 H 1.080699 2.236577 3.436498 2.154831 0.000000 6 H 2.183647 1.099380 3.707200 3.346057 2.474706 7 H 3.351556 3.712418 1.105108 2.178858 4.305885 8 H 2.155424 3.422875 2.237821 1.080129 2.590619 9 C 2.909815 2.526083 1.548843 2.529459 3.954545 10 H 3.383580 3.281544 2.198287 2.893731 4.324926 11 H 3.892523 3.281620 2.176206 3.468419 4.957750 12 C 2.535665 1.541676 2.538104 2.915760 3.420432 13 H 2.933271 2.203734 3.318677 3.428124 3.616305 14 H 3.463840 2.165525 3.267995 3.881139 4.308986 15 C 3.292281 3.504647 3.414705 3.239554 3.667445 16 C 2.547189 1.728090 2.584777 2.892897 3.311541 17 C 2.927781 2.653528 1.631757 2.509642 3.868955 18 H 2.916521 3.571907 3.501328 2.867512 3.055690 19 H 3.478595 2.311903 3.418912 3.917498 4.195888 20 H 3.960754 3.488838 2.258636 3.468582 4.939260 21 H 4.370091 4.491900 4.400664 4.319288 4.665951 22 O 3.471212 3.619160 2.553669 2.939810 4.169600 23 O 2.976877 2.640569 3.529120 3.414705 3.366068 6 7 8 9 10 6 H 0.000000 7 H 4.810919 0.000000 8 H 4.304570 2.453926 0.000000 9 C 3.501999 2.203552 3.409563 0.000000 10 H 4.189276 2.524361 3.568657 1.103608 0.000000 11 H 4.187916 2.539329 4.305139 1.105866 1.762666 12 C 2.206921 3.507857 3.959589 1.542651 2.189260 13 H 2.558791 4.204340 4.372458 2.190060 2.318922 14 H 2.528183 4.181272 4.946113 2.186506 2.919741 15 C 4.039193 3.947180 3.582372 4.601554 5.489109 16 C 2.323823 3.535902 3.823075 2.980076 4.019853 17 C 3.585947 2.250480 3.255713 2.536170 3.525411 18 H 4.090764 4.011872 2.972268 4.778839 5.515729 19 H 2.581746 4.329729 4.887829 3.447001 4.520493 20 H 4.375632 2.545643 4.166333 2.819569 3.800287 21 H 4.919052 4.824919 4.580787 5.579976 6.503693 22 O 4.439806 2.822869 3.293691 3.842700 4.712732 23 O 2.915915 4.359924 4.095201 4.281926 5.260324 11 12 13 14 15 11 H 0.000000 12 C 2.186201 0.000000 13 H 2.893573 1.103600 0.000000 14 H 2.305525 1.106874 1.761495 0.000000 15 C 5.007445 4.635885 5.554375 5.019684 0.000000 16 C 3.303230 2.578672 3.590013 2.715380 2.363269 17 C 2.700277 2.996163 4.041610 3.300579 2.360562 18 H 5.383865 4.808794 5.583559 5.392698 1.098724 19 H 3.507677 2.837285 3.831793 2.524782 3.164048 20 H 2.528148 3.471744 4.540169 3.510317 3.147185 21 H 5.866773 5.614996 6.568654 5.879530 1.098330 22 O 4.067442 4.312832 5.305278 4.687555 1.441342 23 O 4.676466 3.877542 4.784054 4.078511 1.445940 16 17 18 19 20 16 C 0.000000 17 C 1.548618 0.000000 18 H 2.935394 2.933656 0.000000 19 H 1.095969 2.283274 3.887436 0.000000 20 H 2.273170 1.101687 3.880470 2.572117 0.000000 21 H 3.174011 3.174736 1.862723 3.740781 3.720878 22 O 2.387810 1.452804 2.084918 3.182789 2.023900 23 O 1.443773 2.378368 2.084308 2.027076 3.157867 21 22 23 21 H 0.000000 22 O 2.059944 0.000000 23 O 2.062620 2.312781 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0102720 1.1238425 1.0274768 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.0513385419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo PM6 IRC of PM6.chk" B after Tr= -0.000266 -0.000014 0.000190 Rot= 1.000000 0.000003 -0.000004 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.977996083959E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 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=9.62D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.42D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.82D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.66D-05 Max=5.14D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.52D-06 Max=7.04D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.60D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=2.60D-07 Max=2.41D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.85D-08 Max=3.27D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.06D-09 Max=5.10D-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 0.001501028 -0.001523626 -0.001712577 2 6 0.040610388 -0.012303203 -0.026625744 3 6 0.022829030 0.004333859 -0.015742610 4 6 0.000865032 0.000002944 -0.000654980 5 1 -0.003734604 0.000568802 0.000066208 6 1 0.001827881 -0.000677983 -0.001062969 7 1 0.000919587 0.000216560 -0.000552797 8 1 -0.003386202 -0.000835058 0.000295659 9 6 0.004485519 -0.000068957 0.000221016 10 1 0.001553563 -0.000128548 0.001864079 11 1 -0.001261276 -0.000243978 0.000212890 12 6 0.006507740 -0.000415124 -0.000339850 13 1 0.002073464 0.000681323 0.002397086 14 1 -0.001654730 -0.000002444 0.000081752 15 6 -0.006461656 0.000783257 -0.001759872 16 6 -0.031430894 0.010399993 0.027901574 17 6 -0.018799339 -0.002183350 0.018752463 18 1 -0.000194114 -0.000071640 -0.000075302 19 1 0.000053220 -0.001883460 0.000421366 20 1 -0.000011417 0.002158234 -0.000047143 21 1 -0.000591363 0.000112364 -0.000380462 22 8 -0.007613617 0.002720127 -0.002208325 23 8 -0.008087239 -0.001640092 -0.001051462 ------------------------------------------------------------------- Cartesian Forces: Max 0.040610388 RMS 0.009479598 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 = 0.000005893 at pt 19 Maximum DWI gradient std dev = 0.001764633 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25611 NET REACTION COORDINATE UP TO THIS POINT = 3.07242 # 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 -0.674924 0.743138 1.443150 2 6 0 -0.897391 1.300985 0.067726 3 6 0 -0.780722 -1.295297 0.169469 4 6 0 -0.610381 -0.595926 1.494481 5 1 0 -0.479890 1.413620 2.267079 6 1 0 -0.912062 2.401924 0.043132 7 1 0 -0.749331 -2.395992 0.273942 8 1 0 -0.360229 -1.180715 2.366937 9 6 0 -2.081867 -0.844198 -0.545747 10 1 0 -2.969405 -1.244221 -0.026282 11 1 0 -2.104911 -1.277858 -1.562407 12 6 0 -2.142924 0.695240 -0.620717 13 1 0 -3.078558 1.071469 -0.173362 14 1 0 -2.160629 1.026127 -1.676378 15 6 0 2.340590 0.047893 0.331324 16 6 0 0.406483 0.744492 -0.841580 17 6 0 0.432991 -0.807284 -0.765378 18 1 0 2.168122 0.102192 1.415122 19 1 0 0.361285 1.198811 -1.840878 20 1 0 0.423299 -1.347177 -1.727145 21 1 0 3.391470 0.050992 0.011597 22 8 0 1.727704 -1.144156 -0.196872 23 8 0 1.687083 1.163769 -0.313238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500825 0.000000 3 C 2.405966 2.600892 0.000000 4 C 1.341601 2.390873 1.507910 0.000000 5 H 1.080020 2.241461 3.439288 2.156898 0.000000 6 H 2.183542 1.101312 3.701709 3.344328 2.471732 7 H 3.350630 3.705683 1.106088 2.179280 4.307939 8 H 2.157227 3.425456 2.240270 1.079692 2.599013 9 C 2.907720 2.526092 1.551773 2.527734 3.946652 10 H 3.372458 3.283314 2.198013 2.880625 4.303639 11 H 3.893926 3.281138 2.180177 3.470333 4.954766 12 C 2.533153 1.546684 2.538153 2.913736 3.408976 13 H 2.915196 2.206420 3.316498 3.413766 3.581325 14 H 3.466822 2.170994 3.271131 3.884413 4.304170 15 C 3.288289 3.481988 3.401903 3.236614 3.683404 16 C 2.527733 1.684224 2.567570 2.878874 3.301084 17 C 2.916998 2.628455 1.607854 2.498051 3.868018 18 H 2.914534 3.556677 3.492894 2.865963 3.075328 19 H 3.473645 2.288553 3.400919 3.910222 4.198694 20 H 3.953009 3.461003 2.247109 3.465796 4.938783 21 H 4.366231 4.467658 4.386867 4.316510 4.683096 22 O 3.467589 3.597200 2.539537 2.937324 4.181715 23 O 2.973366 2.616002 3.517111 3.412142 3.378792 6 7 8 9 10 6 H 0.000000 7 H 4.806221 0.000000 8 H 4.305798 2.451311 0.000000 9 C 3.500361 2.203544 3.400148 0.000000 10 H 4.187105 2.519016 3.541092 1.103443 0.000000 11 H 4.188251 2.541653 4.300360 1.105527 1.762998 12 C 2.206465 3.506884 3.952630 1.542471 2.190418 13 H 2.551604 4.201031 4.349111 2.191311 2.322922 14 H 2.531491 4.184067 4.945704 2.186926 2.920859 15 C 4.025452 3.939985 3.598280 4.595998 5.476631 16 C 2.295291 3.527455 3.819535 2.967042 4.002039 17 C 3.572377 2.236530 3.252698 2.524700 3.509057 18 H 4.081502 4.006837 2.990712 4.775255 5.503150 19 H 2.572623 4.316080 4.887579 3.438058 4.511614 20 H 4.355781 2.545471 4.171706 2.815056 3.796574 21 H 4.903904 4.816927 4.597822 5.573994 6.491513 22 O 4.427262 2.815042 3.306647 3.837254 4.701271 23 O 2.900962 4.353481 4.107485 4.276795 5.250109 11 12 13 14 15 11 H 0.000000 12 C 2.186628 0.000000 13 H 2.897718 1.103215 0.000000 14 H 2.307476 1.106445 1.761733 0.000000 15 C 5.010620 4.628967 5.538012 5.024816 0.000000 16 C 3.304027 2.559431 3.563557 2.714088 2.366795 17 C 2.701415 2.985606 4.026310 3.304268 2.360723 18 H 5.387859 4.804317 5.566904 5.398992 1.098778 19 H 3.506217 2.830802 3.824832 2.533166 3.156061 20 H 2.534520 3.461380 4.530683 3.508823 3.139987 21 H 5.869713 5.607530 6.552621 5.884382 1.098446 22 O 4.070811 4.306365 5.292418 4.692355 1.440694 23 O 4.679870 3.870790 4.768586 4.084358 1.444891 16 17 18 19 20 16 C 0.000000 17 C 1.553872 0.000000 18 H 2.934046 2.931280 0.000000 19 H 1.098656 2.277336 3.881851 0.000000 20 H 2.271472 1.102984 3.875425 2.549282 0.000000 21 H 3.181037 3.176936 1.862548 3.732449 3.713238 22 O 2.393378 1.453603 2.084677 3.171648 2.020996 23 O 1.447368 2.379544 2.084604 2.023030 3.146607 21 22 23 21 H 0.000000 22 O 2.059115 0.000000 23 O 2.061244 2.311214 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0166186 1.1296770 1.0317347 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.5161720539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo PM6 IRC of PM6.chk" B after Tr= -0.000305 0.000002 0.000222 Rot= 1.000000 0.000000 -0.000012 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103373453766 A.U. after 12 cycles NFock= 11 Conv=0.61D-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=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=1.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.59D-05 Max=4.96D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.04D-06 Max=5.73D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.40D-06 Max=1.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=2.26D-07 Max=2.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.56D-08 Max=2.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.89D-09 Max=4.91D-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 0.001143363 -0.001319122 -0.002437847 2 6 0.034348085 -0.009788193 -0.021501455 3 6 0.017353215 0.002112481 -0.011014417 4 6 0.000032208 -0.000402096 -0.000729463 5 1 -0.003392530 0.000470465 -0.000090105 6 1 0.001757900 -0.000538179 -0.000979281 7 1 0.000875737 0.000079450 -0.000482875 8 1 -0.003114457 -0.000667590 0.000248161 9 6 0.004523808 -0.000173010 0.000601884 10 1 0.001381488 -0.000005723 0.001685102 11 1 -0.001085475 -0.000277834 0.000271184 12 6 0.007173295 -0.000357729 -0.000047757 13 1 0.002073319 0.000585341 0.002317636 14 1 -0.001498832 0.000056577 0.000165323 15 6 -0.006288335 0.000937292 -0.001600895 16 6 -0.024643389 0.007760182 0.022366631 17 6 -0.013683465 -0.000427726 0.013922055 18 1 -0.000219676 -0.000074948 -0.000071537 19 1 -0.000173529 -0.001514425 0.000437996 20 1 -0.000156109 0.001900356 -0.000080647 21 1 -0.000580961 0.000140834 -0.000363057 22 8 -0.007539493 0.002555588 -0.002034749 23 8 -0.008286168 -0.001051991 -0.000581888 ------------------------------------------------------------------- Cartesian Forces: Max 0.034348085 RMS 0.007641374 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 = 0.000006430 at pt 19 Maximum DWI gradient std dev = 0.002412945 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 = 0.25605 NET REACTION COORDINATE UP TO THIS POINT = 3.32848 # 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 -0.674325 0.742285 1.441353 2 6 0 -0.877172 1.295509 0.055426 3 6 0 -0.771051 -1.294609 0.163687 4 6 0 -0.610691 -0.596285 1.493999 5 1 0 -0.504604 1.417186 2.266430 6 1 0 -0.898824 2.398391 0.036005 7 1 0 -0.742774 -2.395930 0.270555 8 1 0 -0.383199 -1.185443 2.369221 9 6 0 -2.078912 -0.844353 -0.545187 10 1 0 -2.959663 -1.243785 -0.013937 11 1 0 -2.112586 -1.280157 -1.560182 12 6 0 -2.138022 0.695028 -0.620596 13 1 0 -3.063035 1.075632 -0.155725 14 1 0 -2.171476 1.026847 -1.674979 15 6 0 2.336561 0.048559 0.330346 16 6 0 0.392740 0.748688 -0.828963 17 6 0 0.425574 -0.807127 -0.757813 18 1 0 2.166279 0.101629 1.414597 19 1 0 0.359422 1.188634 -1.838109 20 1 0 0.421686 -1.333733 -1.728248 21 1 0 3.387025 0.052195 0.008878 22 8 0 1.724068 -1.142957 -0.197823 23 8 0 1.683028 1.163438 -0.313389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505987 0.000000 3 C 2.406393 2.594550 0.000000 4 C 1.341115 2.391524 1.510994 0.000000 5 H 1.079374 2.245473 3.441854 2.159160 0.000000 6 H 2.183595 1.103265 3.697415 3.343179 2.468393 7 H 3.350201 3.700143 1.106855 2.180134 4.310463 8 H 2.159127 3.428232 2.242037 1.079293 2.607486 9 C 2.904588 2.526643 1.554263 2.524973 3.936775 10 H 3.359332 3.284751 2.196396 2.865448 4.278803 11 H 3.894622 3.281842 2.184410 3.471511 4.950174 12 C 2.529086 1.551556 2.538181 2.910625 3.394773 13 H 2.892700 2.207018 3.312590 3.395715 3.539642 14 H 3.469000 2.177545 3.275826 3.887547 4.297154 15 C 3.283447 3.458112 3.389562 3.233606 3.700510 16 C 2.508585 1.641290 2.552415 2.865654 3.291439 17 C 2.906336 2.603763 1.587045 2.487761 3.867667 18 H 2.912076 3.540521 3.484561 2.864428 3.096760 19 H 3.467381 2.264080 3.384029 3.902563 4.200716 20 H 3.944295 3.432409 2.236866 3.463020 4.937917 21 H 4.361510 4.442000 4.373493 4.313681 4.701544 22 O 3.463138 3.574451 2.525729 2.934657 4.194503 23 O 2.968771 2.589998 3.506009 3.409461 3.391989 6 7 8 9 10 6 H 0.000000 7 H 4.802590 0.000000 8 H 4.307392 2.449280 0.000000 9 C 3.499397 2.204107 3.389035 0.000000 10 H 4.185092 2.514551 3.510130 1.103401 0.000000 11 H 4.189599 2.544196 4.294177 1.105112 1.763444 12 C 2.206395 3.506406 3.943930 1.542360 2.191375 13 H 2.543670 4.197269 4.320802 2.192378 2.326045 14 H 2.535398 4.188280 4.944463 2.187781 2.921655 15 C 4.009497 3.932099 3.616195 4.589145 5.462478 16 C 2.266678 3.519510 3.817240 2.954213 3.984071 17 C 3.558023 2.224156 3.252012 2.513771 3.493401 18 H 4.070687 4.001152 3.011261 4.770459 5.488727 19 H 2.561054 4.302371 4.887674 3.427850 4.501176 20 H 4.334176 2.545475 4.178407 2.809291 3.792159 21 H 4.886090 4.808017 4.617093 5.566620 6.477694 22 O 4.413092 2.806176 3.321460 3.830468 4.688423 23 O 2.883253 4.346792 4.121035 4.270498 5.238222 11 12 13 14 15 11 H 0.000000 12 C 2.187424 0.000000 13 H 2.902687 1.103002 0.000000 14 H 2.310608 1.105869 1.762212 0.000000 15 C 5.013431 4.619968 5.517860 5.029987 0.000000 16 C 3.305684 2.539892 3.535890 2.714465 2.369096 17 C 2.703665 2.974445 4.009699 3.308976 2.359695 18 H 5.391412 4.798035 5.546198 5.405333 1.098824 19 H 3.504710 2.821916 3.815284 2.541305 3.148182 20 H 2.540404 3.448894 4.518976 3.507087 3.132936 21 H 5.872208 5.597822 6.532824 5.889164 1.098558 22 O 4.073667 4.297984 5.276387 4.697372 1.440077 23 O 4.683197 3.861892 4.749493 4.090206 1.443764 16 17 18 19 20 16 C 0.000000 17 C 1.557787 0.000000 18 H 2.932181 2.928354 0.000000 19 H 1.101381 2.270348 3.876392 0.000000 20 H 2.268486 1.104116 3.870574 2.525526 0.000000 21 H 3.186349 3.177490 1.862448 3.724142 3.705622 22 O 2.397726 1.453430 2.084333 3.160556 2.018612 23 O 1.450061 2.379460 2.084924 2.019242 3.135071 21 22 23 21 H 0.000000 22 O 2.058285 0.000000 23 O 2.059690 2.309653 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0228317 1.1360832 1.0363870 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.0188306878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo PM6 IRC of PM6.chk" B after Tr= -0.000353 0.000024 0.000262 Rot= 1.000000 -0.000002 -0.000021 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107737435904 A.U. after 12 cycles NFock= 11 Conv=0.73D-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=9.66D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.46D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.84D-04 Max=2.31D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.81D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.80D-06 Max=4.76D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.26D-06 Max=1.33D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=1.90D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 26 RMS=3.11D-08 Max=2.52D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.92D-09 Max=4.62D-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 0.000700962 -0.001145024 -0.002817822 2 6 0.026154146 -0.006527255 -0.015278154 3 6 0.011954260 0.000011256 -0.006556510 4 6 -0.000909608 -0.000739167 -0.000606837 5 1 -0.002897921 0.000331431 -0.000213715 6 1 0.001582096 -0.000346307 -0.000817861 7 1 0.000784052 -0.000053108 -0.000376285 8 1 -0.002738798 -0.000460926 0.000210654 9 6 0.004319929 -0.000300203 0.001068448 10 1 0.001130480 0.000123366 0.001420471 11 1 -0.000863130 -0.000287459 0.000318610 12 6 0.007451213 -0.000248311 0.000391025 13 1 0.001949517 0.000437855 0.002091732 14 1 -0.001244193 0.000106135 0.000253492 15 6 -0.005851837 0.001065541 -0.001352838 16 6 -0.016412768 0.004753510 0.015350627 17 6 -0.008818254 0.000793705 0.008964230 18 1 -0.000244498 -0.000067253 -0.000064206 19 1 -0.000264800 -0.001119750 0.000326163 20 1 -0.000239082 0.001548954 -0.000133034 21 1 -0.000544338 0.000161260 -0.000322856 22 8 -0.007043047 0.002268658 -0.001798553 23 8 -0.007954380 -0.000306909 -0.000056782 ------------------------------------------------------------------- Cartesian Forces: Max 0.026154146 RMS 0.005539052 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 = 0.000006715 at pt 28 Maximum DWI gradient std dev = 0.003910842 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25589 NET REACTION COORDINATE UP TO THIS POINT = 3.58437 # 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 -0.673956 0.741205 1.438620 2 6 0 -0.856582 1.290992 0.043978 3 6 0 -0.762064 -1.295445 0.159333 4 6 0 -0.612098 -0.597077 1.493493 5 1 0 -0.533436 1.420639 2.264760 6 1 0 -0.882502 2.395659 0.028107 7 1 0 -0.734644 -2.397199 0.267080 8 1 0 -0.411238 -1.189869 2.372373 9 6 0 -2.074979 -0.844699 -0.543888 10 1 0 -2.948989 -1.241762 0.000357 11 1 0 -2.120842 -1.283392 -1.556604 12 6 0 -2.130962 0.694856 -0.619897 13 1 0 -3.043390 1.079685 -0.133902 14 1 0 -2.183487 1.028373 -1.672167 15 6 0 2.331342 0.049607 0.329236 16 6 0 0.381188 0.751830 -0.818086 17 6 0 0.419250 -0.806111 -0.751619 18 1 0 2.163339 0.101003 1.413959 19 1 0 0.356607 1.178493 -1.836022 20 1 0 0.418773 -1.319176 -1.730400 21 1 0 3.381254 0.054058 0.005627 22 8 0 1.719389 -1.141497 -0.198993 23 8 0 1.677694 1.163564 -0.313213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510180 0.000000 3 C 2.406716 2.590732 0.000000 4 C 1.340834 2.392838 1.513338 0.000000 5 H 1.078834 2.247911 3.444155 2.161532 0.000000 6 H 2.184092 1.105086 3.695399 3.343194 2.464777 7 H 3.350488 3.696944 1.107350 2.181638 4.313594 8 H 2.161010 3.431388 2.243161 1.078970 2.615582 9 C 2.899707 2.528093 1.556098 2.520369 3.923853 10 H 3.343132 3.285561 2.193353 2.847127 4.248623 11 H 3.894077 3.284458 2.188804 3.471372 4.943122 12 C 2.522401 1.555683 2.538184 2.905590 3.376402 13 H 2.863846 2.204182 3.306309 3.372110 3.488509 14 H 3.469603 2.185131 3.282524 3.890084 4.286715 15 C 3.277325 3.432969 3.377454 3.230718 3.719266 16 C 2.491217 1.601851 2.540414 2.854745 3.284476 17 C 2.895934 2.580419 1.569963 2.479497 3.868407 18 H 2.908730 3.523187 3.475936 2.862987 3.120561 19 H 3.460716 2.240286 3.369456 3.895730 4.203239 20 H 3.934706 3.404104 2.228458 3.460868 4.937063 21 H 4.355499 4.414831 4.360260 4.310985 4.721867 22 O 3.457520 3.551290 2.511913 2.932019 4.208306 23 O 2.962696 2.562495 3.496061 3.406933 3.406043 6 7 8 9 10 6 H 0.000000 7 H 4.801089 0.000000 8 H 4.309720 2.448365 0.000000 9 C 3.499872 2.205544 3.375168 0.000000 10 H 4.183536 2.511872 3.474095 1.103519 0.000000 11 H 4.192876 2.547143 4.285831 1.104602 1.763997 12 C 2.207100 3.506742 3.932342 1.542447 2.191888 13 H 2.535246 4.192830 4.284917 2.192981 2.327242 14 H 2.540269 4.194564 4.941636 2.189335 2.921787 15 C 3.990418 3.923136 3.637644 4.580153 5.445888 16 C 2.239448 3.512698 3.818005 2.942252 3.966652 17 C 3.543143 2.213771 3.255197 2.503162 3.478548 18 H 4.057484 3.994327 3.035350 4.763492 5.471488 19 H 2.547912 4.289457 4.889715 3.416947 4.489642 20 H 4.311109 2.546062 4.187885 2.802095 3.787259 21 H 4.864485 4.797670 4.640241 5.556997 6.461514 22 O 4.396917 2.795763 3.339735 3.821554 4.673708 23 O 2.861671 4.339948 4.136986 4.262499 5.223994 11 12 13 14 15 11 H 0.000000 12 C 2.188832 0.000000 13 H 2.908489 1.103091 0.000000 14 H 2.315498 1.105108 1.763045 0.000000 15 C 5.015498 4.607533 5.492113 5.034608 0.000000 16 C 3.308729 2.520599 3.507611 2.717257 2.369086 17 C 2.707003 2.962065 3.990950 3.314661 2.357244 18 H 5.393978 4.788554 5.519395 5.411015 1.098859 19 H 3.503813 2.810847 3.803545 2.549796 3.140431 20 H 2.545807 3.433757 4.504433 3.505158 3.126274 21 H 5.873875 5.584481 6.507491 5.893270 1.098662 22 O 4.075612 4.286555 5.255659 4.702235 1.439528 23 O 4.686416 3.849624 4.725233 4.095578 1.442531 16 17 18 19 20 16 C 0.000000 17 C 1.559822 0.000000 18 H 2.929448 2.924796 0.000000 19 H 1.104010 2.262411 3.871387 0.000000 20 H 2.263358 1.105100 3.866188 2.500674 0.000000 21 H 3.188384 3.175970 1.862504 3.715443 3.698088 22 O 2.399738 1.451979 2.083869 3.149507 2.017022 23 O 1.450983 2.378130 2.085188 2.016046 3.123667 21 22 23 21 H 0.000000 22 O 2.057430 0.000000 23 O 2.057858 2.308265 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0284491 1.1433221 1.0416017 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.5620635830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo PM6 IRC of PM6.chk" B after Tr= -0.000421 0.000055 0.000323 Rot= 1.000000 -0.000002 -0.000031 0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110765300984 A.U. after 12 cycles NFock= 11 Conv=0.51D-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=8.85D-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=2.86D-04 Max=2.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.55D-05 Max=4.69D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.71D-06 Max=4.69D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.18D-06 Max=1.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=1.79D-07 Max=1.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 26 RMS=3.10D-08 Max=3.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.82D-09 Max=3.24D-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 0.000131853 -0.000963195 -0.002653960 2 6 0.016537952 -0.002825349 -0.008464465 3 6 0.007077631 -0.001606696 -0.002781277 4 6 -0.001907192 -0.000979802 -0.000304266 5 1 -0.002199121 0.000133064 -0.000277340 6 1 0.001267904 -0.000123576 -0.000563908 7 1 0.000640871 -0.000153136 -0.000237875 8 1 -0.002219630 -0.000218062 0.000162298 9 6 0.003792823 -0.000416322 0.001581398 10 1 0.000803090 0.000233238 0.001060056 11 1 -0.000593384 -0.000254146 0.000343666 12 6 0.007014814 -0.000062043 0.001006849 13 1 0.001630260 0.000230402 0.001645230 14 1 -0.000861923 0.000128685 0.000334995 15 6 -0.005009495 0.001101658 -0.000972179 16 6 -0.007584694 0.001733355 0.007271470 17 6 -0.004642850 0.001194712 0.004185713 18 1 -0.000265047 -0.000042783 -0.000050780 19 1 -0.000201590 -0.000715391 0.000099552 20 1 -0.000258181 0.001052705 -0.000167337 21 1 -0.000464962 0.000160365 -0.000242602 22 8 -0.005913013 0.001803494 -0.001467040 23 8 -0.006776117 0.000588822 0.000491802 ------------------------------------------------------------------- Cartesian Forces: Max 0.016537952 RMS 0.003372296 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 = 0.000005862 at pt 28 Maximum DWI gradient std dev = 0.007441354 at pt 49 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 = 0.25525 NET REACTION COORDINATE UP TO THIS POINT = 3.83962 # 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 -0.674354 0.739646 1.434782 2 6 0 -0.836794 1.288929 0.034857 3 6 0 -0.753756 -1.298707 0.157037 4 6 0 -0.616091 -0.598655 1.493173 5 1 0 -0.566813 1.422780 2.262429 6 1 0 -0.862139 2.394951 0.020336 7 1 0 -0.724031 -2.400629 0.264014 8 1 0 -0.447327 -1.193262 2.377352 9 6 0 -2.069449 -0.845406 -0.540853 10 1 0 -2.937686 -1.236912 0.017104 11 1 0 -2.129392 -1.287701 -1.550600 12 6 0 -2.120489 0.694905 -0.617573 13 1 0 -3.019169 1.082526 -0.107562 14 1 0 -2.195289 1.030998 -1.666694 15 6 0 2.324225 0.051312 0.328109 16 6 0 0.374614 0.752982 -0.812414 17 6 0 0.414280 -0.804606 -0.748269 18 1 0 2.157981 0.100582 1.413231 19 1 0 0.354471 1.168702 -1.837188 20 1 0 0.414159 -1.305613 -1.734171 21 1 0 3.373533 0.056837 0.002273 22 8 0 1.713301 -1.139694 -0.200529 23 8 0 1.670711 1.164905 -0.312290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512577 0.000000 3 C 2.407036 2.591849 0.000000 4 C 1.340840 2.395489 1.514690 0.000000 5 H 1.078534 2.247862 3.445884 2.163419 0.000000 6 H 2.185396 1.106408 3.697776 3.345365 2.461568 7 H 3.351789 3.698387 1.107501 2.183940 4.317040 8 H 2.162432 3.435147 2.243840 1.078801 2.621289 9 C 2.891680 2.531060 1.556785 2.512051 3.906530 10 H 3.322539 3.285412 2.189281 2.824173 4.211471 11 H 3.890987 3.289909 2.192833 3.468345 4.932296 12 C 2.511070 1.557691 2.538202 2.896854 3.352331 13 H 2.827463 2.196734 3.297329 3.341183 3.427343 14 H 3.466596 2.192559 3.291130 3.890295 4.271234 15 C 3.269557 3.407306 3.365380 3.228822 3.739066 16 C 2.480001 1.572456 2.534262 2.850290 3.284749 17 C 2.887135 2.561515 1.558212 2.475509 3.871446 18 H 2.903617 3.504392 3.466158 2.861958 3.145449 19 H 3.456640 2.222188 3.360537 3.893180 4.209534 20 H 3.925584 3.380235 2.222778 3.460774 4.937534 21 H 4.347839 4.387023 4.346949 4.309241 4.743462 22 O 3.450660 3.529391 2.497901 2.930430 4.222718 23 O 2.955070 2.534458 3.488222 3.405775 3.420846 6 7 8 9 10 6 H 0.000000 7 H 4.803753 0.000000 8 H 4.313104 2.449591 0.000000 9 C 3.503204 2.208321 3.356815 0.000000 10 H 4.183101 2.513060 3.431408 1.103825 0.000000 11 H 4.199487 2.550778 4.273999 1.103995 1.764544 12 C 2.209192 3.508507 3.915894 1.543065 2.191471 13 H 2.528160 4.187851 4.238912 2.192403 2.324215 14 H 2.546316 4.203367 4.935283 2.191859 2.920574 15 C 3.967403 3.912542 3.664678 4.567665 5.426229 16 C 2.217903 3.508700 3.825972 2.932922 3.952102 17 C 3.529471 2.206300 3.265414 2.492708 3.465309 18 H 4.040472 3.985317 3.064506 4.752316 5.450128 19 H 2.536577 4.279993 4.897357 3.407712 4.479250 20 H 4.289686 2.547014 4.202310 2.793583 3.782400 21 H 4.838184 4.785151 4.669338 5.543923 6.442476 22 O 4.378971 2.783226 3.364023 3.809413 4.657091 23 O 2.835310 4.333583 4.157068 4.252339 5.207163 11 12 13 14 15 11 H 0.000000 12 C 2.191197 0.000000 13 H 2.914110 1.103624 0.000000 14 H 2.322539 1.104178 1.764179 0.000000 15 C 5.015696 4.589555 5.459401 5.036370 0.000000 16 C 3.313511 2.503373 3.481835 2.722405 2.365188 17 C 2.710606 2.947994 3.969930 3.320060 2.353524 18 H 5.393811 4.773123 5.484515 5.413185 1.098888 19 H 3.505086 2.799531 3.792160 2.559161 3.133209 20 H 2.550230 3.416622 4.487405 3.503358 3.121313 21 H 5.873788 5.565575 6.475395 5.894592 1.098748 22 O 4.075646 4.270554 5.229070 4.705170 1.439159 23 O 4.689293 3.832401 4.695069 4.098573 1.441277 16 17 18 19 20 16 C 0.000000 17 C 1.559412 0.000000 18 H 2.925666 2.920949 0.000000 19 H 1.106070 2.254610 3.867655 0.000000 20 H 2.255884 1.105898 3.863216 2.477178 0.000000 21 H 3.184627 3.172156 1.862869 3.706022 3.691802 22 O 2.397646 1.449055 2.083325 3.139071 2.016770 23 O 1.449024 2.376482 2.085099 2.014402 3.115145 21 22 23 21 H 0.000000 22 O 2.056498 0.000000 23 O 2.055813 2.307700 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0320080 1.1514976 1.0473976 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.1115948180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo PM6 IRC of PM6.chk" B after Tr= -0.000493 0.000072 0.000422 Rot= 1.000000 0.000006 -0.000035 0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112541096811 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.17D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.87D-04 Max=2.30D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.55D-05 Max=4.65D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.70D-06 Max=5.17D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.15D-06 Max=1.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=1.86D-07 Max=1.82D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.33D-08 Max=3.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.05D-09 Max=3.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000451145 -0.000737732 -0.001752838 2 6 0.007903200 0.000024230 -0.002944773 3 6 0.003425172 -0.002101164 -0.000373566 4 6 -0.002661049 -0.001014944 0.000093090 5 1 -0.001297091 -0.000093120 -0.000253311 6 1 0.000822300 0.000038887 -0.000250301 7 1 0.000444870 -0.000170669 -0.000090126 8 1 -0.001536242 0.000016191 0.000057453 9 6 0.002797996 -0.000418705 0.001940963 10 1 0.000446820 0.000255052 0.000630514 11 1 -0.000303095 -0.000152443 0.000319374 12 6 0.005354079 0.000168592 0.001617364 13 1 0.001059631 0.000020581 0.000949642 14 1 -0.000376144 0.000089924 0.000362408 15 6 -0.003618078 0.000940337 -0.000429294 16 6 -0.001030258 -0.000190913 0.000299696 17 6 -0.001788401 0.000586676 0.000391433 18 1 -0.000268856 -0.000005571 -0.000027264 19 1 -0.000023508 -0.000345143 -0.000138575 20 1 -0.000201414 0.000420003 -0.000143086 21 1 -0.000323131 0.000118890 -0.000100430 22 8 -0.003907924 0.001158742 -0.001044719 23 8 -0.004467732 0.001392299 0.000886345 ------------------------------------------------------------------- Cartesian Forces: Max 0.007903200 RMS 0.001747595 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 = 0.000003042 at pt 33 Maximum DWI gradient std dev = 0.014317376 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25290 NET REACTION COORDINATE UP TO THIS POINT = 4.09251 # 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 -0.676163 0.737467 1.430895 2 6 0 -0.820038 1.290066 0.029542 3 6 0 -0.746572 -1.304036 0.157111 4 6 0 -0.624562 -0.601164 1.493491 5 1 0 -0.597479 1.421484 2.260883 6 1 0 -0.840043 2.396699 0.015522 7 1 0 -0.711684 -2.405828 0.262626 8 1 0 -0.489463 -1.194816 2.384009 9 6 0 -2.062854 -0.846367 -0.534890 10 1 0 -2.927853 -1.229820 0.034230 11 1 0 -2.136385 -1.291432 -1.541906 12 6 0 -2.107726 0.695488 -0.612285 13 1 0 -2.995959 1.083308 -0.083234 14 1 0 -2.201611 1.033448 -1.658397 15 6 0 2.315551 0.053738 0.327765 16 6 0 0.374702 0.752070 -0.816337 17 6 0 0.411154 -0.804253 -0.750050 18 1 0 2.148302 0.100859 1.412881 19 1 0 0.356172 1.161287 -1.844512 20 1 0 0.408874 -1.300393 -1.738844 21 1 0 3.364914 0.060056 0.001973 22 8 0 1.707115 -1.137691 -0.202587 23 8 0 1.663465 1.168346 -0.310342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513227 0.000000 3 C 2.407326 2.598275 0.000000 4 C 1.341087 2.399606 1.514868 0.000000 5 H 1.078402 2.246261 3.446236 2.163499 0.000000 6 H 2.187050 1.106903 3.704622 3.349329 2.459986 7 H 3.353568 3.704821 1.107382 2.186191 4.319073 8 H 2.162638 3.439103 2.244350 1.078748 2.621422 9 C 2.880234 2.535255 1.555932 2.498627 3.886749 10 H 3.300151 3.285229 2.185999 2.798178 4.173493 11 H 3.884098 3.296414 2.195084 3.460594 4.918267 12 C 2.495139 1.556793 2.538268 2.883638 3.326111 13 H 2.791709 2.188629 3.288908 3.308629 3.370750 14 H 3.458081 2.196300 3.298036 3.885028 4.252596 15 C 3.261095 3.383691 3.353994 3.229873 3.754120 16 C 2.480843 1.559601 2.536224 2.857460 3.295836 17 C 2.883692 2.551424 1.553401 2.479401 3.877752 18 H 2.895376 3.484090 3.454126 2.861488 3.162668 19 H 3.460294 2.216333 3.361601 3.900044 4.222727 20 H 3.921406 3.368663 2.220297 3.464809 4.941577 21 H 4.339471 4.362053 4.334643 4.310192 4.759907 22 O 3.444488 3.512035 2.485485 2.932791 4.234290 23 O 2.948122 2.509606 3.484174 3.408819 3.433241 6 7 8 9 10 6 H 0.000000 7 H 4.810592 0.000000 8 H 4.316436 2.452794 0.000000 9 C 3.509373 2.212150 3.334208 0.000000 10 H 4.184607 2.519239 3.386508 1.104154 0.000000 11 H 4.208134 2.554992 4.258461 1.103436 1.764772 12 C 2.212528 3.511774 3.894843 1.544448 2.190296 13 H 2.526405 4.184686 4.190424 2.190508 2.317110 14 H 2.552318 4.211749 4.923176 2.194363 2.918012 15 C 3.942682 3.901007 3.695285 4.552449 5.406198 16 C 2.207351 3.509518 3.844393 2.928462 3.944391 17 C 3.521035 2.202571 3.284201 2.483703 3.456178 18 H 4.019167 3.973171 3.095103 4.735492 5.425748 19 H 2.533160 4.278394 4.913930 3.405507 4.475700 20 H 4.278561 2.546276 4.220909 2.786590 3.779222 21 H 4.810587 4.771495 4.701597 5.529058 6.423685 22 O 4.362052 2.770412 3.393921 3.795782 4.641928 23 O 2.807595 4.329474 4.180808 4.242044 5.191351 11 12 13 14 15 11 H 0.000000 12 C 2.193824 0.000000 13 H 2.916502 1.104200 0.000000 14 H 2.328710 1.103351 1.764827 0.000000 15 C 5.012473 4.567375 5.425963 5.030848 0.000000 16 C 3.317816 2.491443 3.465330 2.725001 2.358715 17 C 2.711887 2.934784 3.951702 3.320961 2.350439 18 H 5.387744 4.750648 5.446741 5.405943 1.098941 19 H 3.510020 2.793948 3.787475 2.567731 3.128038 20 H 2.552882 3.403814 4.473920 3.502559 3.120891 21 H 5.871487 5.543543 6.443214 5.889866 1.098791 22 O 4.073070 4.252224 5.202498 4.702273 1.439087 23 O 4.691067 3.812695 4.665730 4.095640 1.440399 16 17 18 19 20 16 C 0.000000 17 C 1.558160 0.000000 18 H 2.922182 2.918079 0.000000 19 H 1.106773 2.250382 3.866116 0.000000 20 H 2.250509 1.106289 3.862964 2.464511 0.000000 21 H 3.176457 3.168164 1.863457 3.697938 3.690452 22 O 2.392323 1.445825 2.082880 3.131496 2.017917 23 O 1.445761 2.377556 2.084250 2.015624 3.115973 21 22 23 21 H 0.000000 22 O 2.055417 0.000000 23 O 2.054453 2.308966 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0314418 1.1592017 1.0527579 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.5286710323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo PM6 IRC of PM6.chk" B after Tr= -0.000464 0.000011 0.000510 Rot= 1.000000 0.000029 -0.000007 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113476721598 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.87D-04 Max=2.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.61D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.69D-06 Max=5.38D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.14D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=1.92D-07 Max=1.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.38D-08 Max=3.46D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.12D-09 Max=3.41D-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 -0.000479520 -0.000502616 -0.000663518 2 6 0.003433398 0.000418602 -0.000812369 3 6 0.001491445 -0.001253225 0.000234689 4 6 -0.002409269 -0.000738393 0.000315180 5 1 -0.000519103 -0.000143275 -0.000157006 6 1 0.000419678 0.000031583 -0.000052192 7 1 0.000235868 -0.000089288 -0.000007546 8 1 -0.000865756 0.000107440 -0.000075820 9 6 0.001405966 -0.000212358 0.001670927 10 1 0.000192024 0.000145422 0.000295513 11 1 -0.000114281 -0.000032506 0.000220458 12 6 0.002795586 0.000231598 0.001480747 13 1 0.000459080 -0.000011021 0.000353430 14 1 -0.000046062 0.000011204 0.000241798 15 6 -0.002061437 0.000628592 0.000127183 16 6 0.000536665 -0.000355496 -0.001912905 17 6 -0.000509805 -0.000144975 -0.000964888 18 1 -0.000239797 0.000011662 0.000002058 19 1 0.000074722 -0.000112293 -0.000176776 20 1 -0.000091826 -0.000002305 -0.000081689 21 1 -0.000158455 0.000062881 0.000059219 22 8 -0.001576463 0.000645283 -0.000756871 23 8 -0.001972658 0.001303484 0.000660379 ------------------------------------------------------------------- Cartesian Forces: Max 0.003433398 RMS 0.000934465 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 = 0.000000383 at pt 23 Maximum DWI gradient std dev = 0.019615321 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25244 NET REACTION COORDINATE UP TO THIS POINT = 4.34496 # 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 -0.677800 0.734781 1.428215 2 6 0 -0.805467 1.290923 0.026105 3 6 0 -0.740720 -1.308664 0.157873 4 6 0 -0.636773 -0.604231 1.494638 5 1 0 -0.617973 1.418424 2.259935 6 1 0 -0.818991 2.397813 0.013495 7 1 0 -0.700506 -2.410244 0.262172 8 1 0 -0.533501 -1.196448 2.390272 9 6 0 -2.058009 -0.846791 -0.526456 10 1 0 -2.920732 -1.223255 0.051074 11 1 0 -2.143183 -1.292956 -1.531660 12 6 0 -2.096662 0.696627 -0.605145 13 1 0 -2.978471 1.085743 -0.065921 14 1 0 -2.201877 1.033794 -1.649970 15 6 0 2.305996 0.056940 0.330361 16 6 0 0.377489 0.750305 -0.826171 17 6 0 0.409955 -0.805702 -0.755252 18 1 0 2.130447 0.101814 1.414377 19 1 0 0.360753 1.156575 -1.855283 20 1 0 0.405259 -1.304280 -1.742879 21 1 0 3.357596 0.064221 0.011919 22 8 0 1.704045 -1.135119 -0.206309 23 8 0 1.658098 1.172623 -0.309110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513771 0.000000 3 C 2.406947 2.603729 0.000000 4 C 1.341287 2.403468 1.514586 0.000000 5 H 1.078288 2.245308 3.445394 2.162676 0.000000 6 H 2.187930 1.107044 3.710113 3.352500 2.458882 7 H 3.354304 3.710172 1.107237 2.187399 4.319325 8 H 2.162411 3.442421 2.244802 1.078677 2.619480 9 C 2.868290 2.538505 1.554633 2.482654 3.868964 10 H 3.280422 3.285736 2.184297 2.771919 4.142492 11 H 3.875555 3.300386 2.195831 3.449941 4.904492 12 C 2.479753 1.555265 2.538103 2.869250 3.303967 13 H 2.765629 2.184609 3.284936 3.282516 3.330501 14 H 3.447817 2.196658 3.300058 3.875724 4.236042 15 C 3.250814 3.361025 3.343218 3.233045 3.758523 16 C 2.489202 1.555000 2.541276 2.872220 3.310797 17 C 2.885105 2.546293 1.552682 2.489626 3.885194 18 H 2.878730 3.458449 3.436837 2.857000 3.162632 19 H 3.469562 2.217598 3.368003 3.913754 4.238100 20 H 3.922578 3.366042 2.219492 3.472379 4.947994 21 H 4.328968 4.340056 4.324616 4.312803 4.763674 22 O 3.441130 3.498191 2.477826 2.941852 4.242017 23 O 2.943878 2.489079 3.482698 3.417185 3.441062 6 7 8 9 10 6 H 0.000000 7 H 4.815941 0.000000 8 H 4.318481 2.455606 0.000000 9 C 3.514850 2.215657 3.309636 0.000000 10 H 4.186987 2.526442 3.342370 1.104335 0.000000 11 H 4.214589 2.558805 4.240512 1.103065 1.764791 12 C 2.215669 3.514846 3.872948 1.545906 2.189900 13 H 2.528080 4.185535 4.149597 2.189528 2.312681 14 H 2.557350 4.215661 4.907241 2.195354 2.916260 15 C 3.917351 3.889820 3.725180 4.538216 5.388468 16 C 2.202473 3.512212 3.868495 2.927831 3.942430 17 C 3.516218 2.200643 3.307131 2.478887 3.452244 18 H 3.991649 3.956299 3.120012 4.712732 5.397111 19 H 2.534719 4.281598 4.935701 3.410230 4.479501 20 H 4.276579 2.542853 4.239792 2.785080 3.779821 21 H 4.784300 4.759600 4.731436 5.518022 6.409097 22 O 4.346910 2.761753 3.428208 3.786644 4.632771 23 O 2.782289 4.327390 4.207406 4.234940 5.180313 11 12 13 14 15 11 H 0.000000 12 C 2.195231 0.000000 13 H 2.916215 1.104428 0.000000 14 H 2.330495 1.102910 1.764939 0.000000 15 C 5.008446 4.546182 5.398247 5.019649 0.000000 16 C 3.320605 2.484584 3.457307 2.722525 2.353181 17 C 2.712700 2.926202 3.941342 3.317519 2.348974 18 H 5.374796 4.722364 5.409292 5.387749 1.099056 19 H 3.517759 2.795226 3.789097 2.573772 3.125733 20 H 2.557205 3.399659 4.469231 3.503196 3.124747 21 H 5.872234 5.525363 6.418357 5.883000 1.098781 22 O 4.072177 4.237893 5.184389 4.695164 1.439223 23 O 4.692914 3.796371 4.643755 4.088592 1.439946 16 17 18 19 20 16 C 0.000000 17 C 1.557960 0.000000 18 H 2.917782 2.913927 0.000000 19 H 1.106530 2.250115 3.864585 0.000000 20 H 2.249988 1.106349 3.862854 2.463823 0.000000 21 H 3.170826 3.167634 1.863920 3.696044 3.697080 22 O 2.387216 1.443787 2.082893 3.126565 2.019036 23 O 1.444182 2.381317 2.083304 2.018418 3.124155 21 22 23 21 H 0.000000 22 O 2.054330 0.000000 23 O 2.054241 2.310487 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0288250 1.1647591 1.0568418 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.7778627332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo PM6 IRC of PM6.chk" B after Tr= -0.000446 -0.000052 0.000606 Rot= 1.000000 0.000055 0.000056 0.000073 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113912202125 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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=9.18D-02 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=2.87D-04 Max=2.21D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.55D-05 Max=4.47D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.67D-06 Max=5.42D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.13D-06 Max=9.59D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=1.95D-07 Max=1.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.32D-08 Max=3.36D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.05D-09 Max=3.41D-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 -0.000015314 -0.000274899 -0.000117110 2 6 0.001089574 -0.000031581 -0.000202685 3 6 0.000402258 -0.000309661 0.000090216 4 6 -0.001068855 -0.000341817 0.000238241 5 1 -0.000109857 -0.000056788 -0.000078315 6 1 0.000142238 -0.000015401 -0.000004046 7 1 0.000064377 -0.000011511 -0.000003441 8 1 -0.000339081 0.000105847 -0.000163992 9 6 0.000206743 0.000007816 0.000763708 10 1 0.000057890 0.000054087 0.000111711 11 1 -0.000063090 0.000007769 0.000107292 12 6 0.000742821 0.000139851 0.000590257 13 1 0.000126362 0.000022920 0.000085220 14 1 0.000007055 -0.000007024 0.000083463 15 6 -0.000899309 0.000324598 0.000499728 16 6 0.000277101 -0.000202455 -0.000903294 17 6 -0.000016189 -0.000175394 -0.000452545 18 1 -0.000184891 0.000007344 0.000006895 19 1 0.000035492 -0.000031611 -0.000067879 20 1 -0.000017346 -0.000041175 -0.000019348 21 1 -0.000059815 0.000038653 0.000149749 22 8 0.000020919 0.000384461 -0.000626840 23 8 -0.000399082 0.000405973 -0.000086985 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089574 RMS 0.000340249 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 = 0.000000135 at pt 23 Maximum DWI gradient std dev = 0.032958665 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25277 NET REACTION COORDINATE UP TO THIS POINT = 4.59772 # 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 -0.675805 0.731886 1.427100 2 6 0 -0.796377 1.289842 0.024591 3 6 0 -0.738140 -1.310894 0.157579 4 6 0 -0.644446 -0.607364 1.495333 5 1 0 -0.622300 1.415493 2.259154 6 1 0 -0.805292 2.396884 0.013480 7 1 0 -0.696574 -2.412484 0.260222 8 1 0 -0.560963 -1.199512 2.392689 9 6 0 -2.058126 -0.845550 -0.518812 10 1 0 -2.917870 -1.216882 0.066689 11 1 0 -2.153487 -1.293030 -1.522234 12 6 0 -2.091561 0.698501 -0.599686 13 1 0 -2.969342 1.091071 -0.056341 14 1 0 -2.201397 1.034095 -1.644386 15 6 0 2.292548 0.060954 0.342822 16 6 0 0.379382 0.748068 -0.833845 17 6 0 0.410621 -0.808050 -0.758965 18 1 0 2.087210 0.104384 1.422056 19 1 0 0.361614 1.152587 -1.863307 20 1 0 0.404115 -1.310101 -1.744756 21 1 0 3.352376 0.070871 0.052733 22 8 0 1.707819 -1.131170 -0.214036 23 8 0 1.658085 1.173633 -0.315292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514227 0.000000 3 C 2.405934 2.604785 0.000000 4 C 1.341353 2.405319 1.514371 0.000000 5 H 1.078191 2.244853 3.444302 2.162374 0.000000 6 H 2.187991 1.107133 3.711184 3.353694 2.457574 7 H 3.353967 3.711159 1.107142 2.187847 4.319103 8 H 2.162371 3.443863 2.244886 1.078358 2.619130 9 C 2.861064 2.539134 1.554481 2.472247 3.858887 10 H 3.267303 3.284231 2.183649 2.753360 4.123826 11 H 3.870710 3.302370 2.196656 3.442826 4.896889 12 C 2.472517 1.554641 2.538280 2.861560 3.293292 13 H 2.754982 2.183538 3.285340 3.270705 3.312910 14 H 3.442788 2.196582 3.299571 3.869925 4.228077 15 C 3.230624 3.339595 3.331869 3.225038 3.742118 16 C 2.495106 1.553332 2.543836 2.882792 3.318955 17 C 2.886278 2.544004 1.553241 2.497059 3.888458 18 H 2.833379 3.416620 3.403603 2.823810 3.124289 19 H 3.475631 2.218996 3.370783 3.923016 4.246398 20 H 3.923851 3.366225 2.218924 3.477283 4.951130 21 H 4.307210 4.324214 4.318864 4.302986 4.740711 22 O 3.441797 3.491309 2.480547 2.954568 4.246365 23 O 2.945863 2.480606 3.484017 3.428114 3.447669 6 7 8 9 10 6 H 0.000000 7 H 4.816920 0.000000 8 H 4.319073 2.457053 0.000000 9 C 3.516576 2.217205 3.292966 0.000000 10 H 4.186301 2.530035 3.311433 1.104472 0.000000 11 H 4.217998 2.559867 4.227470 1.102809 1.764866 12 C 2.216972 3.516199 3.859986 1.546529 2.189871 13 H 2.528464 4.188148 4.128536 2.189680 2.311803 14 H 2.560238 4.215558 4.896733 2.195566 2.916849 15 C 3.893796 3.880666 3.732727 4.526867 5.371925 16 C 2.200001 3.513367 3.884306 2.929217 3.942570 17 C 3.513789 2.199734 3.321165 2.480684 3.453650 18 H 3.950470 3.928604 3.107264 4.674736 5.351036 19 H 2.536193 4.282390 4.949447 3.413995 4.482665 20 H 4.277358 2.539035 4.249948 2.789511 3.784918 21 H 4.764250 4.754376 4.733232 5.517247 6.401131 22 O 4.337586 2.765464 3.456452 3.789038 4.634992 23 O 2.769956 4.328495 4.229557 4.234235 5.176855 11 12 13 14 15 11 H 0.000000 12 C 2.195706 0.000000 13 H 2.915201 1.104461 0.000000 14 H 2.330821 1.102763 1.764900 0.000000 15 C 5.007888 4.529371 5.376613 5.009146 0.000000 16 C 3.324965 2.482508 3.454868 2.720148 2.348803 17 C 2.718904 2.925061 3.940113 3.316641 2.347499 18 H 5.348376 4.680015 5.359844 5.353464 1.099453 19 H 3.524644 2.796606 3.790010 2.575071 3.128446 20 H 2.567321 3.402068 4.471754 3.506283 3.131127 21 H 5.886873 5.518697 6.404437 5.886629 1.098855 22 O 4.080106 4.234585 5.180643 4.692147 1.439847 23 O 4.697789 3.790313 4.635402 4.084306 1.440040 16 17 18 19 20 16 C 0.000000 17 C 1.558232 0.000000 18 H 2.901740 2.898334 0.000000 19 H 1.106230 2.250794 3.856167 0.000000 20 H 2.250874 1.106292 3.855162 2.465906 0.000000 21 H 3.175422 3.175732 1.864621 3.712947 3.718910 22 O 2.383368 1.443633 2.085025 3.122164 2.018604 23 O 1.443981 2.383292 2.084664 2.019314 3.128058 21 22 23 21 H 0.000000 22 O 2.054418 0.000000 23 O 2.054787 2.307563 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0273298 1.1671010 1.0593983 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9029724535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo PM6 IRC of PM6.chk" B after Tr= -0.000696 0.000016 0.000921 Rot= 1.000000 0.000043 0.000166 0.000066 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114036866642 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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=9.20D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.55D-05 Max=4.57D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.62D-06 Max=5.19D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.12D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.92D-07 Max=2.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 30 RMS=3.19D-08 Max=3.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.86D-09 Max=3.39D-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 0.000082446 -0.000085744 0.000013055 2 6 0.000077945 -0.000026360 0.000011123 3 6 0.000020430 -0.000022361 -0.000009746 4 6 0.000016844 -0.000055999 0.000040009 5 1 0.000004678 -0.000007376 -0.000009599 6 1 0.000012221 -0.000009238 0.000004174 7 1 -0.000001131 0.000001531 -0.000003282 8 1 -0.000018225 0.000045646 -0.000079675 9 6 -0.000029991 0.000026846 0.000090263 10 1 0.000019703 0.000012651 0.000003325 11 1 -0.000010367 0.000013081 0.000033711 12 6 0.000031427 0.000038778 0.000077824 13 1 0.000015199 0.000003393 0.000003961 14 1 0.000000322 0.000001888 0.000013425 15 6 -0.000325472 0.000042905 0.000336957 16 6 0.000013777 -0.000032176 -0.000109315 17 6 0.000035154 -0.000041214 -0.000063160 18 1 -0.000053572 -0.000008963 -0.000207333 19 1 -0.000007089 -0.000004542 -0.000005850 20 1 -0.000000053 -0.000001869 0.000001281 21 1 -0.000234732 0.000007112 0.000139660 22 8 0.000185271 0.000236483 -0.000080703 23 8 0.000165214 -0.000134472 -0.000200105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336957 RMS 0.000093365 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 = 0.000000365 at pt 16 Maximum DWI gradient std dev = 0.137060960 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675999 0.731970 1.427125 2 6 0 -0.796571 1.289854 0.024602 3 6 0 -0.738179 -1.310846 0.157618 4 6 0 -0.644472 -0.607245 1.495329 5 1 0 -0.622520 1.415624 2.259120 6 1 0 -0.805567 2.396881 0.013453 7 1 0 -0.696584 -2.412422 0.260349 8 1 0 -0.560851 -1.199302 2.392522 9 6 0 -2.058053 -0.845617 -0.519033 10 1 0 -2.917868 -1.217094 0.066187 11 1 0 -2.153109 -1.293025 -1.522468 12 6 0 -2.091627 0.698423 -0.599836 13 1 0 -2.969488 1.090876 -0.056574 14 1 0 -2.201387 1.034074 -1.644514 15 6 0 2.293172 0.060787 0.341923 16 6 0 0.379389 0.748126 -0.833644 17 6 0 0.410622 -0.807976 -0.758850 18 1 0 2.089771 0.104165 1.421112 19 1 0 0.361757 1.152713 -1.863078 20 1 0 0.404194 -1.309938 -1.744676 21 1 0 3.352151 0.070611 0.050193 22 8 0 1.707623 -1.131265 -0.213608 23 8 0 1.657993 1.173681 -0.314783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514214 0.000000 3 C 2.405954 2.604754 0.000000 4 C 1.341321 2.405236 1.514367 0.000000 5 H 1.078173 2.244812 3.444318 2.162373 0.000000 6 H 2.187964 1.107119 3.711140 3.353607 2.457518 7 H 3.353951 3.711121 1.107137 2.187820 4.319086 8 H 2.162189 3.443618 2.244702 1.078183 2.619052 9 C 2.861186 2.539117 1.554465 2.472385 3.859028 10 H 3.267565 3.284268 2.183619 2.753669 4.124170 11 H 3.870730 3.302254 2.196595 3.442873 4.896926 12 C 2.472590 1.554633 2.538251 2.861598 3.293369 13 H 2.755044 2.183518 3.285253 3.270737 3.313029 14 H 3.442825 2.196561 3.299592 3.869952 4.228092 15 C 3.231737 3.340331 3.332331 3.225889 3.743325 16 C 2.495032 1.553364 2.543801 2.882610 3.318820 17 C 2.886290 2.544014 1.553234 2.496967 3.888435 18 H 2.836135 3.418636 3.405286 2.826252 3.127092 19 H 3.475543 2.218979 3.370785 3.922862 4.246226 20 H 3.923841 3.366170 2.218950 3.477228 4.951082 21 H 4.308054 4.324246 4.318653 4.303592 4.741985 22 O 3.441701 3.491354 2.480323 2.954220 4.246244 23 O 2.945653 2.480638 3.483916 3.427761 3.447354 6 7 8 9 10 6 H 0.000000 7 H 4.816869 0.000000 8 H 4.318841 2.456877 0.000000 9 C 3.516540 2.217185 3.293001 0.000000 10 H 4.186336 2.529943 3.311749 1.104427 0.000000 11 H 4.217858 2.559873 4.227436 1.102765 1.764779 12 C 2.216943 3.516165 3.859901 1.546517 2.189855 13 H 2.528460 4.188034 4.128501 2.189655 2.311809 14 H 2.560158 4.215598 4.896630 2.195562 2.916779 15 C 3.894536 3.880986 3.733393 4.527247 5.372518 16 C 2.200020 3.513346 3.883900 2.929184 3.942548 17 C 3.513784 2.199754 3.320850 2.480582 3.453536 18 H 3.952345 3.929931 3.109415 4.676611 5.353317 19 H 2.536132 4.282431 4.949071 3.413980 4.482632 20 H 4.277271 2.539155 4.249701 2.789347 3.784699 21 H 4.764399 4.754143 4.734001 5.516684 6.400905 22 O 4.337683 2.765178 3.455795 3.788825 4.634740 23 O 2.770033 4.328387 4.228926 4.234180 5.176818 11 12 13 14 15 11 H 0.000000 12 C 2.195653 0.000000 13 H 2.915185 1.104442 0.000000 14 H 2.330797 1.102752 1.764868 0.000000 15 C 5.007811 4.529895 5.377311 5.009419 0.000000 16 C 3.324803 2.482551 3.454894 2.720235 2.348821 17 C 2.718657 2.925026 3.940048 3.316646 2.347434 18 H 5.349657 4.682036 5.362207 5.355075 1.099045 19 H 3.524514 2.796651 3.790050 2.575180 3.128049 20 H 2.566995 3.401955 4.471614 3.506206 3.130657 21 H 5.885631 5.518280 6.404332 5.885752 1.098472 22 O 4.079770 4.234528 5.180535 4.692179 1.439607 23 O 4.697620 3.790353 4.635419 4.084420 1.439878 16 17 18 19 20 16 C 0.000000 17 C 1.558212 0.000000 18 H 2.902416 2.898927 0.000000 19 H 1.106225 2.250779 3.856343 0.000000 20 H 2.250827 1.106281 3.855265 2.465861 0.000000 21 H 3.174510 3.174754 1.863906 3.711335 3.717246 22 O 2.383435 1.443612 2.084378 3.122284 2.018667 23 O 1.444002 2.383295 2.084137 2.019377 3.128093 21 22 23 21 H 0.000000 22 O 2.053916 0.000000 23 O 2.054299 2.307699 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0274645 1.1670573 1.0593148 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9043386572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo PM6 IRC of PM6.chk" B after Tr= 0.000028 -0.000002 -0.000051 Rot= 1.000000 -0.000001 -0.000009 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114034416709 A.U. after 9 cycles NFock= 8 Conv=0.30D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084092 -0.000052577 -0.000004716 2 6 0.000101678 -0.000020417 0.000001080 3 6 0.000026522 -0.000023548 -0.000023672 4 6 -0.000003021 -0.000055774 -0.000006298 5 1 0.000005903 -0.000005226 0.000000367 6 1 0.000012966 -0.000001590 0.000002637 7 1 0.000000463 -0.000002239 -0.000004800 8 1 -0.000011120 -0.000005708 -0.000000554 9 6 -0.000022996 0.000037317 0.000104214 10 1 0.000002291 0.000008175 0.000018254 11 1 -0.000013939 0.000002041 0.000010716 12 6 0.000040318 0.000040783 0.000081475 13 1 0.000007462 0.000007667 0.000010252 14 1 -0.000000158 0.000002304 0.000006893 15 6 -0.000342500 0.000073052 0.000354317 16 6 0.000006397 -0.000030109 -0.000107250 17 6 0.000016213 -0.000041380 -0.000059941 18 1 -0.000095338 0.000006937 0.000015612 19 1 -0.000005140 -0.000004389 -0.000009231 20 1 0.000000555 -0.000007250 -0.000002745 21 1 -0.000013003 0.000009773 0.000095305 22 8 0.000124339 0.000108333 -0.000189326 23 8 0.000078016 -0.000046176 -0.000292589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354317 RMS 0.000084417 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000010 Magnitude of corrector gradient = 0.0007011985 Magnitude of analytic gradient = 0.0007012172 Magnitude of difference = 0.0000023307 Angle between gradients (degrees)= 0.1904 Pt 19 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000169 at pt 21 Maximum DWI gradient std dev = 0.216179092 at pt 42 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 = 0.23359 NET REACTION COORDINATE UP TO THIS POINT = 4.83131 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 2 Calculating another point on the path. PES minimum detected within a second-order step. 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 -0.690340 0.775154 1.421487 2 6 0 -1.110095 1.367531 0.239050 3 6 0 -0.959135 -1.341755 0.326928 4 6 0 -0.624280 -0.626361 1.477075 5 1 0 -0.276247 1.375430 2.227291 6 1 0 -0.978713 2.434591 0.078828 7 1 0 -0.771356 -2.414822 0.283962 8 1 0 -0.170653 -1.124571 2.327944 9 6 0 -2.089174 -0.843396 -0.545755 10 1 0 -3.037307 -1.227256 -0.110939 11 1 0 -2.035326 -1.276773 -1.560868 12 6 0 -2.151896 0.696378 -0.619486 13 1 0 -3.148220 1.038537 -0.263950 14 1 0 -2.084452 1.035957 -1.669572 15 6 0 2.363623 0.046799 0.339049 16 6 0 0.601648 0.655284 -1.006245 17 6 0 0.601082 -0.742145 -0.918903 18 1 0 2.172893 0.103001 1.418807 19 1 0 0.246117 1.330975 -1.758121 20 1 0 0.327592 -1.480616 -1.652941 21 1 0 3.415779 0.049674 0.028557 22 8 0 1.742562 -1.152776 -0.188526 23 8 0 1.701801 1.171984 -0.305525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387538 0.000000 3 C 2.398252 2.714911 0.000000 4 C 1.404172 2.396732 1.395261 0.000000 5 H 1.086796 2.156030 3.385382 2.165899 0.000000 6 H 2.153978 1.086991 3.784538 3.383806 2.496232 7 H 3.387695 3.797757 1.090220 2.154935 4.288085 8 H 2.168109 3.384760 2.161698 1.085343 2.504254 9 C 2.906283 2.542186 1.512258 2.506962 3.987440 10 H 3.444740 3.251086 2.126884 2.950520 4.456989 11 H 3.861843 3.329880 2.173979 3.412211 4.947595 12 C 2.511558 1.507608 2.544084 2.911841 3.476106 13 H 2.991863 2.124901 3.287403 3.489030 3.816807 14 H 3.400914 2.168445 3.302403 3.846660 4.309338 15 C 3.320973 3.717666 3.601243 3.267386 3.507083 16 C 2.752722 2.233409 2.863837 3.051620 3.427107 17 C 3.073661 2.952916 2.084684 2.693627 3.892605 18 H 2.941071 3.710643 3.617889 2.891287 2.875937 19 H 3.360922 2.414402 3.597714 3.880109 4.019745 20 H 3.946744 3.709247 2.365340 3.381244 4.855700 21 H 4.396224 4.718536 4.600541 4.344801 4.497012 22 O 3.496866 3.830460 2.756915 2.941646 4.037771 23 O 2.976975 2.870812 3.714763 3.438366 3.220128 6 7 8 9 10 6 H 0.000000 7 H 4.858177 0.000000 8 H 4.287088 2.490674 0.000000 9 C 3.516877 2.212342 3.466689 0.000000 10 H 4.205109 2.588590 3.765157 1.111472 0.000000 11 H 4.192762 2.509218 4.315442 1.105066 1.763155 12 C 2.210291 3.521601 3.991056 1.542813 2.177829 13 H 2.602542 4.227929 4.501429 2.177766 2.273660 14 H 2.497147 4.177128 4.930583 2.189738 2.908505 15 C 4.115881 3.986315 3.427881 4.626308 5.567383 16 C 2.615504 3.602128 3.857609 3.114260 4.193748 17 C 3.685495 2.475544 3.359143 2.717897 3.758459 18 H 4.143004 4.036819 2.797440 4.787524 5.590697 19 H 2.468311 4.385926 4.785325 3.413400 4.476452 20 H 4.475970 2.414958 4.027712 2.733618 3.710055 21 H 5.000192 4.865292 4.419109 5.606417 6.579691 22 O 4.510657 2.852330 3.161299 3.860768 4.781080 23 O 2.987819 4.396496 3.964267 4.300111 5.315390 11 12 13 14 15 11 H 0.000000 12 C 2.189318 0.000000 13 H 2.877706 1.111819 0.000000 14 H 2.315804 1.105687 1.762777 0.000000 15 C 4.971144 4.661614 5.632723 4.979796 0.000000 16 C 3.315732 2.780876 3.841796 2.792857 2.298831 17 C 2.765609 3.120558 4.202030 3.307151 2.304653 18 H 5.337729 4.817731 5.658723 5.341675 1.097914 19 H 3.470481 2.729407 3.720160 2.350836 3.245159 20 H 2.373480 3.457628 4.511840 3.485882 3.232096 21 H 5.830976 5.642445 6.644509 5.840286 1.097017 22 O 4.021335 4.332655 5.359785 4.650816 1.450184 23 O 4.640950 3.895607 4.852035 4.026766 1.455858 16 17 18 19 20 16 C 0.000000 17 C 1.400156 0.000000 18 H 2.941888 2.941046 0.000000 19 H 1.071578 2.264534 3.913216 0.000000 20 H 2.248420 1.076544 3.917731 2.814737 0.000000 21 H 3.058907 3.073626 1.865584 3.857553 3.834857 22 O 2.288980 1.415996 2.084630 3.297271 2.062555 23 O 1.402970 2.291660 2.082780 2.062603 3.277235 21 22 23 21 H 0.000000 22 O 2.071875 0.000000 23 O 2.075791 2.328059 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9478036 1.0728349 0.9889705 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.6028315548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo PM6 IRC of PM6.chk" B after Tr= 0.004345 0.000168 -0.003265 Rot= 1.000000 -0.000150 -0.000241 -0.000296 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.582220943102E-02 A.U. after 18 cycles NFock= 17 Conv=0.64D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.17D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.13D-04 Max=1.12D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.81D-04 Max=3.50D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.86D-05 Max=3.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.34D-06 Max=6.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.95D-06 Max=3.41D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=5.08D-07 Max=9.11D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=1.27D-07 Max=1.56D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.79D-08 Max=1.37D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.14D-09 Max=1.90D-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 -0.001253538 0.004648027 -0.002628296 2 6 0.001791412 -0.001620999 0.001184141 3 6 0.000414131 0.001204165 0.002276048 4 6 -0.000994319 -0.004976661 -0.002316293 5 1 0.000764624 -0.000186902 -0.000358088 6 1 -0.000187978 0.000077939 0.000054130 7 1 0.000014476 0.000024308 -0.000089512 8 1 0.000772290 0.000247646 -0.000350890 9 6 0.000597572 0.000084593 -0.000082069 10 1 -0.000087406 0.000065590 -0.000200837 11 1 0.000303505 -0.000005848 0.000021898 12 6 0.000618541 0.000045996 -0.000053208 13 1 -0.000058130 -0.000072083 -0.000183077 14 1 0.000277482 0.000014220 0.000052688 15 6 0.000677633 0.000178927 0.000335506 16 6 -0.001776799 -0.000872025 -0.000477809 17 6 -0.000080924 0.001048958 -0.001321365 18 1 0.000024869 -0.000016513 0.000028122 19 1 -0.000877397 0.000311817 0.001240401 20 1 -0.001060756 -0.000313552 0.001276227 21 1 0.000079486 0.000005260 0.000053482 22 8 -0.000149122 -0.000422822 0.000602528 23 8 0.000190349 0.000529957 0.000936275 ------------------------------------------------------------------- Cartesian Forces: Max 0.004976661 RMS 0.001157719 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 = 0.001030857 at pt 1 Maximum DWI gradient std dev = 2.697744990 at pt 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689070 0.770705 1.424819 2 6 0 -1.103468 1.365863 0.231195 3 6 0 -0.950976 -1.339979 0.317397 4 6 0 -0.623212 -0.621542 1.479929 5 1 0 -0.287321 1.377490 2.231840 6 1 0 -0.977621 2.434220 0.079075 7 1 0 -0.772647 -2.414893 0.285794 8 1 0 -0.181643 -1.127571 2.332221 9 6 0 -2.090004 -0.843561 -0.545496 10 1 0 -3.036331 -1.227815 -0.108356 11 1 0 -2.038755 -1.276500 -1.561143 12 6 0 -2.152806 0.696446 -0.619241 13 1 0 -3.147901 1.039140 -0.261912 14 1 0 -2.087458 1.035455 -1.669899 15 6 0 2.362899 0.046654 0.338761 16 6 0 0.594866 0.660858 -1.000188 17 6 0 0.592793 -0.747730 -0.911267 18 1 0 2.172590 0.103217 1.418573 19 1 0 0.260154 1.323970 -1.772386 20 1 0 0.341926 -1.473499 -1.666470 21 1 0 3.415044 0.049592 0.028067 22 8 0 1.742793 -1.152473 -0.188989 23 8 0 1.701884 1.171595 -0.306239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396666 0.000000 3 C 2.397909 2.711507 0.000000 4 C 1.394893 2.395780 1.405369 0.000000 5 H 1.086679 2.160743 3.389715 2.162018 0.000000 6 H 2.159068 1.086446 3.781810 3.380190 2.495514 7 H 3.384139 3.795595 1.090064 2.159721 4.290082 8 H 2.164327 3.388404 2.167142 1.085103 2.509297 9 C 2.906993 2.541271 1.512745 2.510601 3.987019 10 H 3.443014 3.252449 2.131327 2.951841 4.452099 11 H 3.863764 3.327059 2.171683 3.417726 4.949535 12 C 2.515197 1.507472 2.543366 2.912604 3.474552 13 H 2.993821 2.128288 3.289724 3.487970 3.810012 14 H 3.406297 2.166002 3.299034 3.848516 4.310573 15 C 3.319381 3.710469 3.592349 3.265824 3.518315 16 C 2.746128 2.213069 2.851142 3.046186 3.426050 17 C 3.066939 2.941054 2.059999 2.685593 3.894904 18 H 2.938482 3.706305 3.612765 2.888866 2.887271 19 H 3.380717 2.423955 3.595922 3.891389 4.041833 20 H 3.956700 3.708407 2.371741 3.399581 4.870412 21 H 4.394847 4.710710 4.590943 4.343482 4.508596 22 O 3.495275 3.823581 2.747358 2.943663 4.047529 23 O 2.978916 2.862967 3.706021 3.436831 3.231281 6 7 8 9 10 6 H 0.000000 7 H 4.857844 0.000000 8 H 4.289126 2.488845 0.000000 9 C 3.517291 2.212589 3.464643 0.000000 10 H 4.205225 2.586266 3.757088 1.110981 0.000000 11 H 4.193539 2.511999 4.316170 1.105261 1.762986 12 C 2.211010 3.521981 3.990444 1.543050 2.178165 13 H 2.602428 4.227547 4.496982 2.178103 2.274888 14 H 2.499438 4.178320 4.932319 2.189747 2.908809 15 C 4.114242 3.986686 3.439096 4.626309 5.565597 16 C 2.604292 3.603343 3.860880 3.111037 4.189039 17 C 3.683991 2.465118 3.356225 2.709312 3.747758 18 H 4.141456 4.037138 2.809271 4.787866 5.588919 19 H 2.488503 4.391113 4.801358 3.424426 4.488588 20 H 4.478661 2.437176 4.047632 2.750943 3.728365 21 H 4.998457 4.865888 4.430688 5.606447 6.578041 22 O 4.509643 2.854218 3.171841 3.861716 4.780398 23 O 2.987045 4.397351 3.974331 4.300757 5.314792 11 12 13 14 15 11 H 0.000000 12 C 2.189224 0.000000 13 H 2.877568 1.111458 0.000000 14 H 2.315024 1.105929 1.762663 0.000000 15 C 4.973422 4.661715 5.631585 4.981778 0.000000 16 C 3.317226 2.774182 3.833595 2.789928 2.301297 17 C 2.761699 3.115964 4.196112 3.307418 2.308006 18 H 5.340202 4.818055 5.657526 5.343756 1.097912 19 H 3.477363 2.746981 3.738649 2.367494 3.241915 20 H 2.391139 3.468290 4.523830 3.492388 3.227405 21 H 5.833356 5.642551 6.643459 5.842307 1.097064 22 O 4.024710 4.333509 5.359792 4.653057 1.449468 23 O 4.643311 3.896456 4.851796 4.029543 1.455492 16 17 18 19 20 16 C 0.000000 17 C 1.411394 0.000000 18 H 2.941187 2.940752 0.000000 19 H 1.071466 2.268065 3.915338 0.000000 20 H 2.250198 1.077036 3.918527 2.800668 0.000000 21 H 3.063390 3.079476 1.865496 3.849547 3.825613 22 O 2.294329 1.417039 2.084644 3.292132 2.061173 23 O 1.402821 2.297815 2.082780 2.061890 3.270510 21 22 23 21 H 0.000000 22 O 2.070869 0.000000 23 O 2.074987 2.327383 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9491664 1.0741818 0.9902606 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.6430789895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo PM6 IRC of PM6.chk" B after Tr= -0.000002 -0.000015 -0.000147 Rot= 1.000000 0.000002 0.000057 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.598518229049E-02 A.U. after 15 cycles NFock= 14 Conv=0.99D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000995425 0.003022533 -0.001751388 2 6 0.009053255 -0.004568930 -0.004649578 3 6 0.008627534 0.004238025 -0.005008688 4 6 -0.000751353 -0.003182144 -0.001524777 5 1 0.000386462 -0.000095343 -0.000149684 6 1 -0.000115672 0.000103679 0.000038018 7 1 0.000010443 -0.000038306 -0.000053755 8 1 0.000387703 0.000127760 -0.000151036 9 6 0.000152311 -0.000035943 0.000035255 10 1 -0.000052362 0.000059858 -0.000068694 11 1 0.000159320 0.000003917 -0.000009251 12 6 0.000159249 0.000126198 0.000053760 13 1 -0.000055514 -0.000060616 -0.000084073 14 1 0.000150700 -0.000016503 0.000034899 15 6 0.000339961 0.000072530 0.000195447 16 6 -0.008735925 0.002382789 0.005396289 17 6 -0.008118184 -0.002192619 0.005802117 18 1 0.000009381 -0.000004174 0.000017064 19 1 -0.000436461 0.000275245 0.000516197 20 1 -0.000588218 -0.000270429 0.000535597 21 1 0.000074947 0.000003375 0.000050205 22 8 0.000091630 -0.000327786 0.000326492 23 8 0.000246223 0.000376885 0.000449585 ------------------------------------------------------------------- Cartesian Forces: Max 0.009053255 RMS 0.002654545 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0011965936 Magnitude of corrector gradient = 0.0000030376 Magnitude of analytic gradient = 0.0220503085 Magnitude of difference = 0.0220505194 Angle between gradients (degrees)= 93.9780 Pt 20 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.001380397 at pt -1 Maximum DWI gradient std dev = 1.436985483 at pt 30 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690053 0.776036 1.419722 2 6 0 -1.105209 1.365402 0.236210 3 6 0 -0.956094 -1.340381 0.325431 4 6 0 -0.624332 -0.627561 1.475654 5 1 0 -0.266685 1.374118 2.222476 6 1 0 -0.978267 2.433742 0.077553 7 1 0 -0.769942 -2.414157 0.282076 8 1 0 -0.161200 -1.122506 2.323547 9 6 0 -2.088075 -0.843294 -0.546305 10 1 0 -3.036499 -1.227375 -0.112931 11 1 0 -2.032069 -1.276710 -1.561389 12 6 0 -2.150603 0.696236 -0.620118 13 1 0 -3.146656 1.038978 -0.265214 14 1 0 -2.081887 1.035810 -1.670214 15 6 0 2.363992 0.046988 0.339036 16 6 0 0.595855 0.655681 -1.002072 17 6 0 0.597048 -0.741849 -0.915867 18 1 0 2.173914 0.102689 1.418987 19 1 0 0.234976 1.336534 -1.747311 20 1 0 0.316141 -1.485334 -1.642770 21 1 0 3.416037 0.049818 0.028363 22 8 0 1.741878 -1.152684 -0.188291 23 8 0 1.701176 1.171972 -0.304891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385787 0.000000 3 C 2.397389 2.711357 0.000000 4 C 1.406248 2.395697 1.393267 0.000000 5 H 1.086902 2.156027 3.382687 2.166189 0.000000 6 H 2.152318 1.087492 3.782319 3.384012 2.495966 7 H 3.387912 3.794676 1.090654 2.153544 4.285959 8 H 2.168190 3.381984 2.161433 1.085534 2.500895 9 C 2.905504 2.541002 1.512746 2.505475 3.987546 10 H 3.445068 3.251810 2.129088 2.949903 4.460243 11 H 3.860284 3.327339 2.172985 3.409802 4.945817 12 C 2.510084 1.507955 2.543368 2.911049 3.476926 13 H 2.990492 2.127318 3.287669 3.488566 3.820360 14 H 3.398880 2.167252 3.300953 3.845485 4.308415 15 C 3.320630 3.712700 3.598326 3.267567 3.497010 16 C 2.744655 2.220511 2.855709 3.045439 3.414357 17 C 3.068482 2.943716 2.076370 2.687788 3.882338 18 H 2.942058 3.707567 3.615974 2.892518 2.866819 19 H 3.346630 2.394011 3.588981 3.870864 4.001535 20 H 3.937649 3.698310 2.348065 3.368210 4.843168 21 H 4.395822 4.713346 4.597438 4.344891 4.486685 22 O 3.495705 3.824508 2.752852 2.939969 4.028753 23 O 2.974732 2.864613 3.710837 3.437536 3.209505 6 7 8 9 10 6 H 0.000000 7 H 4.856681 0.000000 8 H 4.284739 2.491291 0.000000 9 C 3.515656 2.211628 3.467976 0.000000 10 H 4.204329 2.588776 3.770248 1.111233 0.000000 11 H 4.190953 2.507012 4.314702 1.105161 1.763333 12 C 2.209082 3.520614 3.991329 1.542566 2.177689 13 H 2.600916 4.227580 4.504069 2.177740 2.274133 14 H 2.495371 4.175513 4.929249 2.189575 2.908337 15 C 4.115296 3.985225 3.417981 4.625724 5.567187 16 C 2.608631 3.596991 3.846404 3.107753 4.186940 17 C 3.681423 2.469887 3.348678 2.712333 3.752746 18 H 4.143610 4.036504 2.787847 4.787672 5.591444 19 H 2.450705 4.381319 4.772391 3.404501 4.466249 20 H 4.471483 2.397357 4.011380 2.719320 3.694204 21 H 4.999543 4.863945 4.408950 5.605635 6.579241 22 O 4.509137 2.849877 3.151500 3.859072 4.779555 23 O 2.986260 4.394460 3.954967 4.298605 5.314065 11 12 13 14 15 11 H 0.000000 12 C 2.189191 0.000000 13 H 2.878330 1.111553 0.000000 14 H 2.315616 1.105772 1.762886 0.000000 15 C 4.968817 4.660801 5.631731 4.978021 0.000000 16 C 3.309525 2.773187 3.833571 2.785896 2.301170 17 C 2.759534 3.115307 4.196428 3.302393 2.306325 18 H 5.336260 4.817852 5.658766 5.340947 1.097964 19 H 3.464550 2.715056 3.704131 2.337570 3.247843 20 H 2.358863 3.448172 4.501196 3.479577 3.235624 21 H 5.828280 5.641442 6.643310 5.838194 1.096962 22 O 4.017892 4.330864 5.357897 4.648309 1.450624 23 O 4.638098 3.893828 4.849818 4.024203 1.455870 16 17 18 19 20 16 C 0.000000 17 C 1.400186 0.000000 18 H 2.942379 2.941308 0.000000 19 H 1.071996 2.267613 3.912454 0.000000 20 H 2.252261 1.077064 3.917588 2.824970 0.000000 21 H 3.063053 3.076525 1.865341 3.863652 3.841710 22 O 2.290369 1.417317 2.084696 3.301136 2.063709 23 O 1.405116 2.292401 2.082931 2.063347 3.281695 21 22 23 21 H 0.000000 22 O 2.072621 0.000000 23 O 2.076303 2.327934 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9511874 1.0750776 0.9902820 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7882262426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo PM6 IRC of PM6.chk" B after Tr= 0.000091 0.000032 0.000188 Rot= 1.000000 -0.000003 -0.000103 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.596683951852E-02 A.U. after 16 cycles NFock= 15 Conv=0.37D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000445975 0.000992110 -0.000404488 2 6 0.000773146 -0.000193865 -0.000639927 3 6 -0.000221795 -0.000293282 0.000210040 4 6 0.000335896 -0.001088446 -0.000165921 5 1 0.000236378 -0.000100828 -0.000232474 6 1 0.000006591 0.000071607 -0.000015577 7 1 -0.000003208 -0.000017570 0.000004534 8 1 0.000233871 0.000112314 -0.000228401 9 6 0.000426054 -0.000006899 -0.000260479 10 1 -0.000021775 0.000007874 -0.000110269 11 1 0.000130625 0.000007470 -0.000014954 12 6 0.000536811 -0.000034987 -0.000330036 13 1 0.000011429 -0.000001964 -0.000071078 14 1 0.000098430 -0.000016516 -0.000010657 15 6 0.000139283 0.000103144 -0.000021642 16 6 -0.001562131 0.000755452 0.000553217 17 6 -0.000535136 -0.000459289 -0.000185568 18 1 0.000046235 -0.000013680 0.000005477 19 1 -0.000146492 -0.000180829 0.000667416 20 1 -0.000215742 0.000240401 0.000685486 21 1 0.000008058 0.000008090 -0.000035331 22 8 -0.000408904 0.000115146 0.000145549 23 8 -0.000313599 -0.000005453 0.000455084 ------------------------------------------------------------------- Cartesian Forces: Max 0.001562131 RMS 0.000386330 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0010518118 Magnitude of corrector gradient = 0.0218451425 Magnitude of analytic gradient = 0.0032091009 Magnitude of difference = 0.0224611060 Angle between gradients (degrees)= 96.9612 Pt 20 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.001011568 at pt 1 Maximum DWI gradient std dev = 2.422352661 at pt 595 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689528 0.770611 1.425489 2 6 0 -1.104685 1.366324 0.231947 3 6 0 -0.951225 -1.340049 0.317378 4 6 0 -0.623438 -0.621318 1.480385 5 1 0 -0.291112 1.377868 2.233795 6 1 0 -0.978169 2.434494 0.079714 7 1 0 -0.773104 -2.414952 0.286291 8 1 0 -0.185320 -1.128249 2.333879 9 6 0 -2.090497 -0.843570 -0.545157 10 1 0 -3.036599 -1.227738 -0.107341 11 1 0 -2.040067 -1.276511 -1.560810 12 6 0 -2.153436 0.696520 -0.618840 13 1 0 -3.148658 1.038908 -0.261387 14 1 0 -2.088376 1.035569 -1.669469 15 6 0 2.362814 0.046575 0.338845 16 6 0 0.596610 0.660826 -1.001641 17 6 0 0.593746 -0.748068 -0.912057 18 1 0 2.172013 0.103376 1.418546 19 1 0 0.264173 1.322098 -1.776216 20 1 0 0.345797 -1.472082 -1.669797 21 1 0 3.415077 0.049494 0.028479 22 8 0 1.743169 -1.152576 -0.189058 23 8 0 1.702274 1.171627 -0.306533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397058 0.000000 3 C 2.398183 2.712066 0.000000 4 C 1.394578 2.396021 1.405918 0.000000 5 H 1.086671 2.160887 3.390498 2.162131 0.000000 6 H 2.159382 1.086356 3.782114 3.380192 2.495711 7 H 3.384165 3.796175 1.090005 2.159950 4.290754 8 H 2.164502 3.389137 2.167429 1.085071 2.510345 9 C 2.907188 2.541525 1.512745 2.510872 3.986872 10 H 3.442631 3.252163 2.131147 2.951603 4.450595 11 H 3.864278 3.327686 2.171913 3.418331 4.950111 12 C 2.515511 1.507433 2.543507 2.912788 3.474192 13 H 2.994137 2.128005 3.289851 3.488102 3.808727 14 H 3.406720 2.166201 3.299126 3.848753 4.310777 15 C 3.319912 3.711700 3.592497 3.266021 3.522285 16 C 2.749029 2.216725 2.852911 3.048420 3.430779 17 C 3.068763 2.943479 2.061283 2.687264 3.898585 18 H 2.938310 3.706724 3.612570 2.888521 2.890665 19 H 3.385941 2.430729 3.598243 3.894890 4.048659 20 H 3.960097 3.711749 2.376670 3.403948 4.875028 21 H 4.395387 4.712079 4.591174 4.343688 4.512630 22 O 3.496201 3.825228 2.747977 2.944504 4.051130 23 O 2.980172 2.864766 3.706593 3.437537 3.235643 6 7 8 9 10 6 H 0.000000 7 H 4.858174 0.000000 8 H 4.289873 2.488717 0.000000 9 C 3.517591 2.212707 3.464043 0.000000 10 H 4.205243 2.586085 3.754896 1.111026 0.000000 11 H 4.194104 2.512574 4.316327 1.105229 1.762960 12 C 2.211286 3.522192 3.990215 1.543136 2.178159 13 H 2.602890 4.227571 4.495926 2.178063 2.274636 14 H 2.499839 4.178640 4.932598 2.189805 2.908939 15 C 4.114787 3.986961 3.442870 4.626639 5.565664 16 C 2.606752 3.604899 3.864957 3.113218 4.191259 17 C 3.685544 2.466337 3.359700 2.710885 3.749275 18 H 4.141284 4.037040 2.812784 4.787674 5.588366 19 H 2.495058 4.392656 4.806155 3.427841 4.492427 20 H 4.480515 2.442790 4.053360 2.755970 3.733842 21 H 4.999146 4.866294 4.434501 5.606956 6.578289 22 O 4.510542 2.855027 3.175669 3.862548 4.781057 23 O 2.988109 4.398009 3.977966 4.301519 5.315406 11 12 13 14 15 11 H 0.000000 12 C 2.189295 0.000000 13 H 2.877263 1.111517 0.000000 14 H 2.315135 1.105897 1.762642 0.000000 15 C 4.974395 4.662199 5.632169 4.982421 0.000000 16 C 3.319339 2.776790 3.836399 2.792056 2.300800 17 C 2.763531 3.117663 4.197886 3.308899 2.307773 18 H 5.340624 4.817911 5.657467 5.343756 1.097900 19 H 3.479754 2.752399 3.744639 2.372336 3.241101 20 H 2.396346 3.471817 4.527683 3.494784 3.226347 21 H 5.834614 5.643226 6.644214 5.843232 1.097084 22 O 4.026156 4.334443 5.360765 4.654066 1.449346 23 O 4.644535 3.897404 4.852957 4.030525 1.455530 16 17 18 19 20 16 C 0.000000 17 C 1.411742 0.000000 18 H 2.941079 2.940679 0.000000 19 H 1.071337 2.267373 3.915564 0.000000 20 H 2.249141 1.076960 3.918545 2.797398 0.000000 21 H 3.062455 3.079061 1.865582 3.847680 3.823586 22 O 2.294191 1.416872 2.084637 3.290974 2.060902 23 O 1.402350 2.297982 2.082717 2.061733 3.269207 21 22 23 21 H 0.000000 22 O 2.070645 0.000000 23 O 2.074876 2.327529 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9481406 1.0734205 0.9898066 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.5789157427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo PM6 IRC of PM6.chk" B after Tr= -0.000143 -0.000038 -0.000185 Rot= 1.000000 0.000003 0.000122 -0.000004 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585016723932E-02 A.U. after 16 cycles NFock= 15 Conv=0.40D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001352486 0.003546352 -0.002167700 2 6 0.009268144 -0.004819868 -0.004378262 3 6 0.008787023 0.004522032 -0.004693529 4 6 -0.001042601 -0.003756953 -0.001953271 5 1 0.000531063 -0.000124973 -0.000209877 6 1 -0.000137253 0.000085643 0.000030689 7 1 0.000045884 -0.000016806 -0.000103929 8 1 0.000535048 0.000169724 -0.000215173 9 6 0.000260548 0.000016347 0.000060434 10 1 -0.000043314 0.000061109 -0.000078955 11 1 0.000197432 0.000003182 -0.000003706 12 6 0.000235162 0.000117155 0.000099942 13 1 -0.000049310 -0.000061300 -0.000099358 14 1 0.000189664 -0.000009526 0.000041571 15 6 0.000454232 0.000090083 0.000273047 16 6 -0.008828459 0.001879422 0.005316603 17 6 -0.008065563 -0.001712286 0.005672545 18 1 0.000005952 -0.000005339 0.000022296 19 1 -0.000656068 0.000417393 0.000683145 20 1 -0.000820363 -0.000419402 0.000705704 21 1 0.000088932 0.000001928 0.000075000 22 8 0.000095045 -0.000412027 0.000407692 23 8 0.000301289 0.000428111 0.000515092 ------------------------------------------------------------------- Cartesian Forces: Max 0.009268144 RMS 0.002693573 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0013576353 Magnitude of corrector gradient = 0.0000128916 Magnitude of analytic gradient = 0.0223744963 Magnitude of difference = 0.0223751246 Angle between gradients (degrees)= 92.7770 Pt 20 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.001136049 at pt -1 Maximum DWI gradient std dev = 1.575630122 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688332 0.774628 1.419788 2 6 0 -1.103557 1.365221 0.234099 3 6 0 -0.955839 -1.340906 0.324405 4 6 0 -0.623174 -0.626221 1.476085 5 1 0 -0.265030 1.374537 2.221258 6 1 0 -0.976676 2.433610 0.076711 7 1 0 -0.770340 -2.414723 0.282824 8 1 0 -0.159872 -1.122792 2.322975 9 6 0 -2.087608 -0.843426 -0.546930 10 1 0 -3.036265 -1.227569 -0.114251 11 1 0 -2.031173 -1.276665 -1.562163 12 6 0 -2.149823 0.696139 -0.620895 13 1 0 -3.145485 1.039421 -0.265556 14 1 0 -2.081668 1.035390 -1.671213 15 6 0 2.363790 0.047061 0.338670 16 6 0 0.593125 0.657042 -0.999217 17 6 0 0.595126 -0.742535 -0.913899 18 1 0 2.175008 0.102463 1.418857 19 1 0 0.235203 1.335949 -1.747701 20 1 0 0.317114 -1.483845 -1.644111 21 1 0 3.415511 0.050030 0.026861 22 8 0 1.741264 -1.152344 -0.188360 23 8 0 1.700419 1.171820 -0.304566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388189 0.000000 3 C 2.397270 2.711659 0.000000 4 C 1.403493 2.395649 1.395639 0.000000 5 H 1.086935 2.156853 3.383621 2.164851 0.000000 6 H 2.153885 1.087348 3.782691 3.383161 2.495428 7 H 3.386942 3.794915 1.090515 2.155057 4.286182 8 H 2.166845 3.382920 2.162271 1.085566 2.501611 9 C 2.905866 2.540961 1.512485 2.506858 3.987984 10 H 3.445992 3.252578 2.129187 2.951914 4.461535 11 H 3.860448 3.326648 2.172466 3.411230 4.945948 12 C 2.511276 1.507766 2.543372 2.911463 3.477140 13 H 2.991338 2.127269 3.287638 3.488514 3.820153 14 H 3.400540 2.166958 3.301025 3.846251 4.308889 15 C 3.318676 3.710926 3.598136 3.266339 3.495286 16 C 2.739989 2.213892 2.853604 3.041918 3.409206 17 C 3.065150 2.940418 2.072906 2.685109 3.879571 18 H 2.941177 3.707721 3.617090 2.892071 2.866322 19 H 3.346787 2.391792 3.588559 3.870364 4.000545 20 H 3.936889 3.696370 2.348594 3.369760 4.842552 21 H 4.393952 4.711120 4.596948 4.343793 4.485095 22 O 3.493179 3.822252 2.751881 2.939005 4.026984 23 O 2.972757 2.861790 3.710135 3.435513 3.206847 6 7 8 9 10 6 H 0.000000 7 H 4.857097 0.000000 8 H 4.284958 2.490777 0.000000 9 C 3.515973 2.211936 3.468511 0.000000 10 H 4.205069 2.588710 3.771562 1.111183 0.000000 11 H 4.190944 2.507758 4.315059 1.105251 1.763256 12 C 2.209465 3.520958 3.991840 1.542596 2.177870 13 H 2.600893 4.227665 4.504392 2.177932 2.274658 14 H 2.496250 4.176257 4.929969 2.189520 2.907984 15 C 4.113752 3.985758 3.416853 4.625170 5.566903 16 C 2.603477 3.597000 3.843406 3.105205 4.184184 17 C 3.679642 2.468372 3.345440 2.709596 3.749894 18 H 4.143515 4.037558 2.787534 4.788416 5.592564 19 H 2.449896 4.381974 4.771991 3.403966 4.465679 20 H 4.470075 2.400452 4.011938 2.719675 3.694767 21 H 4.997524 4.864347 4.408062 5.604625 6.578570 22 O 4.507386 2.850223 3.149920 3.858014 4.778696 23 O 2.984011 4.394653 3.953466 4.297570 5.313141 11 12 13 14 15 11 H 0.000000 12 C 2.189068 0.000000 13 H 2.878739 1.111509 0.000000 14 H 2.315177 1.105850 1.762837 0.000000 15 C 4.968009 4.659911 5.630451 4.977803 0.000000 16 C 3.308031 2.769191 3.829057 2.783746 2.301581 17 C 2.757352 3.112937 4.193792 3.301480 2.306634 18 H 5.336706 4.818423 5.658868 5.342114 1.097958 19 H 3.463616 2.714295 3.703206 2.337537 3.247316 20 H 2.358832 3.447474 4.500764 3.478712 3.234807 21 H 5.826790 5.640034 6.641617 5.837240 1.096974 22 O 4.016724 4.329496 5.356316 4.647564 1.450473 23 O 4.636961 3.892390 4.847869 4.023745 1.455643 16 17 18 19 20 16 C 0.000000 17 C 1.402176 0.000000 18 H 2.942277 2.941394 0.000000 19 H 1.072032 2.268230 3.912982 0.000000 20 H 2.252879 1.077052 3.917897 2.822885 0.000000 21 H 3.063848 3.076972 1.865275 3.862256 3.839920 22 O 2.291198 1.417033 2.084663 3.300208 2.063324 23 O 1.404862 2.292971 2.083014 2.063114 3.280316 21 22 23 21 H 0.000000 22 O 2.072468 0.000000 23 O 2.076006 2.327426 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9519571 1.0760498 0.9909860 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.8485419917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo PM6 IRC of PM6.chk" B after Tr= 0.000248 0.000041 0.000089 Rot= 1.000000 -0.000001 -0.000126 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.600223708318E-02 A.U. after 16 cycles NFock= 15 Conv=0.29D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000270904 0.001697679 -0.000641650 2 6 0.002609699 -0.001193919 -0.001373104 3 6 0.001784073 0.000733099 -0.000882641 4 6 0.000236919 -0.001778328 -0.000337361 5 1 0.000099508 -0.000088042 -0.000143894 6 1 -0.000059516 0.000088060 0.000045730 7 1 -0.000091980 -0.000036627 0.000073399 8 1 0.000084759 0.000090440 -0.000140441 9 6 0.000110958 -0.000109089 -0.000161970 10 1 -0.000069577 0.000043298 -0.000113144 11 1 0.000110907 0.000001353 -0.000003996 12 6 0.000249031 0.000047969 -0.000214139 13 1 -0.000042885 -0.000044177 -0.000082434 14 1 0.000087044 -0.000015384 0.000006818 15 6 0.000121302 0.000078229 -0.000033321 16 6 -0.002990477 0.001450366 0.001415979 17 6 -0.002267969 -0.001205067 0.001050971 18 1 0.000036630 -0.000009290 0.000002740 19 1 0.000047235 -0.000208509 0.000424480 20 1 -0.000063966 0.000250739 0.000469396 21 1 0.000015356 0.000009424 -0.000035633 22 8 -0.000169037 -0.000025911 0.000175592 23 8 -0.000108919 0.000223687 0.000498621 ------------------------------------------------------------------- Cartesian Forces: Max 0.002990477 RMS 0.000792117 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0009998078 Magnitude of corrector gradient = 0.0146894077 Magnitude of analytic gradient = 0.0065798181 Magnitude of difference = 0.0191620570 Angle between gradients (degrees)= 124.0056 Pt 20 Step number 5 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.001139417 at pt -1 Maximum DWI gradient std dev = 1.946411256 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692102 0.771452 1.426385 2 6 0 -1.107198 1.366882 0.234266 3 6 0 -0.950572 -1.339182 0.317214 4 6 0 -0.625009 -0.621895 1.480487 5 1 0 -0.296925 1.377800 2.236972 6 1 0 -0.979656 2.434734 0.080765 7 1 0 -0.771806 -2.414040 0.285102 8 1 0 -0.190325 -1.128683 2.335764 9 6 0 -2.091345 -0.843362 -0.544109 10 1 0 -3.036389 -1.227716 -0.103982 11 1 0 -2.042965 -1.276437 -1.559696 12 6 0 -2.154935 0.696714 -0.617542 13 1 0 -3.150422 1.038441 -0.259929 14 1 0 -2.090012 1.036108 -1.667982 15 6 0 2.362892 0.046363 0.339412 16 6 0 0.600645 0.659527 -1.005429 17 6 0 0.595846 -0.748007 -0.913929 18 1 0 2.169946 0.103868 1.418700 19 1 0 0.267039 1.321141 -1.778978 20 1 0 0.348368 -1.472470 -1.671434 21 1 0 3.415711 0.049074 0.030943 22 8 0 1.744239 -1.153005 -0.189111 23 8 0 1.703548 1.171590 -0.307481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395704 0.000000 3 C 2.398300 2.711862 0.000000 4 C 1.396010 2.395998 1.404883 0.000000 5 H 1.086680 2.160438 3.390386 2.163027 0.000000 6 H 2.158677 1.086341 3.781428 3.380528 2.496489 7 H 3.384706 3.796108 1.090095 2.159231 4.291078 8 H 2.165471 3.388923 2.167218 1.085027 2.510693 9 C 2.906605 2.541572 1.512969 2.509617 3.985964 10 H 3.440112 3.250865 2.130835 2.948273 4.446733 11 H 3.864630 3.328828 2.172567 3.417856 4.950587 12 C 2.514578 1.507467 2.543448 2.912237 3.473374 13 H 2.993038 2.127644 3.290217 3.487617 3.806852 14 H 3.405774 2.166536 3.298685 3.848124 4.310519 15 C 3.322687 3.714343 3.591556 3.267441 3.528184 16 C 2.756346 2.225741 2.854908 3.053530 3.440161 17 C 3.073213 2.948129 2.063155 2.690653 3.904391 18 H 2.938886 3.706448 3.610167 2.888308 2.894464 19 H 3.390643 2.437984 3.599155 3.898108 4.055751 20 H 3.964120 3.716488 2.379019 3.406691 4.880172 21 H 4.398093 4.715364 4.590603 4.344973 4.518378 22 O 3.499874 3.828807 2.748278 2.946687 4.056747 23 O 2.984215 2.869132 3.706558 3.440289 3.243248 6 7 8 9 10 6 H 0.000000 7 H 4.857526 0.000000 8 H 4.290222 2.489071 0.000000 9 C 3.517418 2.212646 3.462507 0.000000 10 H 4.204500 2.585939 3.749966 1.111103 0.000000 11 H 4.194583 2.512621 4.316100 1.105130 1.763057 12 C 2.211250 3.522016 3.989208 1.543136 2.178103 13 H 2.603446 4.227824 4.494021 2.177978 2.274377 14 H 2.499432 4.178004 4.932049 2.189862 2.909746 15 C 4.116289 3.985331 3.447473 4.627358 5.565259 16 C 2.613145 3.604983 3.871292 3.117419 4.195510 17 C 3.688016 2.466539 3.365039 2.714195 3.752235 18 H 4.140410 4.034701 2.816216 4.786279 5.585481 19 H 2.500596 4.392175 4.810605 3.431027 4.496100 20 H 4.483312 2.443231 4.057834 2.760224 3.738100 21 H 5.001310 4.864857 4.438785 5.608457 6.578601 22 O 4.512682 2.854045 3.180900 3.864402 4.781969 23 O 2.990961 4.397189 3.983058 4.303165 5.316491 11 12 13 14 15 11 H 0.000000 12 C 2.189410 0.000000 13 H 2.876546 1.111602 0.000000 14 H 2.315557 1.105815 1.762694 0.000000 15 C 4.976745 4.663633 5.633832 4.983731 0.000000 16 C 3.323228 2.782996 3.843157 2.796502 2.300017 17 C 2.767594 3.121196 4.201623 3.311419 2.307453 18 H 5.340853 4.816881 5.656637 5.342650 1.097906 19 H 3.483047 2.757681 3.750529 2.376815 3.241178 20 H 2.401955 3.476000 4.531948 3.498381 3.226246 21 H 5.838172 5.645535 6.646620 5.845816 1.097082 22 O 4.029473 4.336885 5.363316 4.656259 1.449328 23 O 4.647283 3.899941 4.856029 4.032420 1.455795 16 17 18 19 20 16 C 0.000000 17 C 1.410513 0.000000 18 H 2.940725 2.940177 0.000000 19 H 1.071170 2.266671 3.915093 0.000000 20 H 2.247803 1.076989 3.918152 2.796863 0.000000 21 H 3.061260 3.078922 1.865691 3.848130 3.823843 22 O 2.293349 1.417106 2.084709 3.291078 2.061018 23 O 1.402046 2.297746 2.082608 2.061851 3.269240 21 22 23 21 H 0.000000 22 O 2.070565 0.000000 23 O 2.075108 2.327962 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9468939 1.0718665 0.9888024 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.4758656630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo PM6 IRC of PM6.chk" B after Tr= -0.000413 -0.000048 0.000028 Rot= 1.000000 -0.000003 0.000146 -0.000014 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.563502531401E-02 A.U. after 16 cycles NFock= 15 Conv=0.23D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001484165 0.003658134 -0.002459622 2 6 0.008095888 -0.004317657 -0.003471490 3 6 0.007459776 0.004039392 -0.003496672 4 6 -0.001136163 -0.003917146 -0.002285406 5 1 0.000742967 -0.000160341 -0.000325453 6 1 -0.000107154 0.000061063 -0.000007866 7 1 0.000131734 0.000017911 -0.000179639 8 1 0.000760216 0.000219183 -0.000331661 9 6 0.000601200 0.000102927 -0.000047391 10 1 -0.000006869 0.000047785 -0.000096842 11 1 0.000242156 0.000006717 -0.000007787 12 6 0.000516865 0.000077538 -0.000003743 13 1 -0.000013400 -0.000045235 -0.000111874 14 1 0.000226055 -0.000004648 0.000031181 15 6 0.000543280 0.000109880 0.000337425 16 6 -0.007925496 0.001027442 0.004700709 17 6 -0.006807978 -0.000839088 0.004713521 18 1 0.000010983 -0.000008706 0.000025779 19 1 -0.000948010 0.000537678 0.000972374 20 1 -0.001085843 -0.000526686 0.000971826 21 1 0.000090540 0.000000752 0.000088066 22 8 -0.000089713 -0.000377936 0.000461085 23 8 0.000183129 0.000291042 0.000523480 ------------------------------------------------------------------- Cartesian Forces: Max 0.008095888 RMS 0.002368740 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC