Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7312. 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 13-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC .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 -0.06897 1.03448 0. C -0.45945 1.68711 1.16151 C -0.4598 3.09497 1.16157 C -0.06942 3.7479 0.00011 C 1.02133 3.16267 -0.86492 C 1.02125 1.62012 -0.86534 H -0.22304 -0.03894 -0.10205 H -0.92106 1.14152 1.97925 H -0.92178 3.6403 1.97925 H -0.22374 4.82133 -0.10171 H 0.95913 3.54878 -1.89913 H 1.9949 1.25436 -0.47393 H 0.95843 1.2347 -1.89978 H 1.99481 3.52808 -0.47279 C -1.68256 3.09097 -1.24649 O -2.80952 3.55539 -0.53472 C -3.46416 2.39107 0.0372 C -1.68242 1.69156 -1.24653 H -1.3554 3.80551 -1.97741 H -3.29775 2.39096 1.12238 H -4.50974 2.39099 -0.29522 H -1.35514 0.9769 -1.97724 O -2.80933 1.22694 -0.53498 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 -0.068966 1.034483 0.000000 2 6 0 -0.459447 1.687115 1.161509 3 6 0 -0.459800 3.094971 1.161565 4 6 0 -0.069417 3.747903 0.000109 5 6 0 1.021327 3.162670 -0.864918 6 6 0 1.021252 1.620117 -0.865337 7 1 0 -0.223039 -0.038936 -0.102050 8 1 0 -0.921056 1.141525 1.979250 9 1 0 -0.921781 3.640305 1.979253 10 1 0 -0.223737 4.821333 -0.101711 11 1 0 0.959129 3.548779 -1.899131 12 1 0 1.994899 1.254360 -0.473925 13 1 0 0.958431 1.234701 -1.899775 14 1 0 1.994814 3.528081 -0.472791 15 6 0 -1.682562 3.090974 -1.246487 16 8 0 -2.809521 3.555394 -0.534717 17 6 0 -3.464160 2.391071 0.037203 18 6 0 -1.682421 1.691557 -1.246533 19 1 0 -1.355405 3.805510 -1.977406 20 1 0 -3.297750 2.390963 1.122375 21 1 0 -4.509739 2.390994 -0.295217 22 1 0 -1.355142 0.976904 -1.977237 23 8 0 -2.809335 1.226936 -0.534984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388347 0.000000 3 C 2.397414 1.407856 0.000000 4 C 2.713420 2.397461 1.388416 0.000000 5 C 2.542833 2.911419 2.510967 1.510130 0.000000 6 C 1.510083 2.510988 2.911536 2.542839 1.542553 7 H 1.089211 2.152144 3.387352 3.791330 3.518621 8 H 2.157532 1.086026 2.167329 3.381641 3.993391 9 H 3.381574 2.167351 1.086015 2.157571 3.477515 10 H 3.791376 3.387419 2.152189 1.089235 2.209939 11 H 3.314417 3.853008 3.403992 2.169025 1.105688 12 H 2.128964 2.980895 3.476812 3.271676 2.177697 13 H 2.169050 3.403897 3.852763 3.313943 2.189052 14 H 3.271200 3.476131 2.980576 2.129086 1.111290 15 C 2.895959 3.043891 2.700718 2.141914 2.731621 16 O 3.761855 3.448260 2.934374 2.798440 3.865056 17 C 3.656372 3.284497 3.284181 3.656043 4.639912 18 C 2.142155 2.700806 3.043568 2.895593 3.101622 19 H 3.639183 3.891417 3.340676 2.359587 2.701801 20 H 3.677609 2.924534 2.924230 3.677350 4.816564 21 H 4.652713 4.361463 4.361170 4.652406 5.613620 22 H 2.359455 3.340418 3.891005 3.638876 3.415030 23 O 2.798726 2.934591 3.447919 3.761482 4.304636 6 7 8 9 10 6 C 0.000000 7 H 2.209824 0.000000 8 H 3.477540 2.492494 0.000000 9 H 3.993523 4.284493 2.498780 0.000000 10 H 3.518651 4.860269 4.284582 2.492489 0.000000 11 H 2.189138 4.183147 4.936781 4.311387 2.499857 12 H 1.111292 2.594254 3.812295 4.496425 4.217130 13 H 1.105692 2.499968 4.311379 4.936495 4.182641 14 H 2.177669 4.216626 4.495604 3.812039 2.594642 15 C 3.101501 3.638170 3.845208 3.359457 2.536301 16 O 4.304582 4.449303 3.963974 3.144967 2.911421 17 C 4.639814 4.053294 3.435155 3.434506 4.052877 18 C 2.731348 2.536581 3.359745 3.844722 3.637839 19 H 3.414841 4.424814 4.789635 3.983776 2.414705 20 H 4.816532 4.105785 2.818511 2.817858 4.105440 21 H 5.613479 4.931295 4.428659 4.428028 4.930903 22 H 2.701350 2.414522 3.983632 4.789083 4.424625 23 O 3.864857 2.911836 3.145515 3.963407 4.448902 11 12 13 14 15 11 H 0.000000 12 H 2.892817 0.000000 13 H 2.314078 1.762867 0.000000 14 H 1.762815 2.273721 2.893089 0.000000 15 C 2.759359 4.182550 3.293536 3.783221 0.000000 16 O 4.008041 5.327373 4.631032 4.804812 1.411502 17 C 4.965397 5.599526 4.964714 5.599400 2.304738 18 C 3.294381 3.782955 2.758540 4.182530 1.399417 19 H 2.330044 4.471393 3.459613 3.683042 1.073236 20 H 5.347060 5.643773 5.346532 5.643476 2.951331 21 H 5.815628 6.605618 5.814852 6.605582 3.063954 22 H 3.460707 3.682350 2.329180 4.471473 2.260640 23 O 4.631757 4.804700 4.007340 5.327193 2.291395 16 17 18 19 20 16 O 0.000000 17 C 1.453029 0.000000 18 C 2.291490 2.304754 0.000000 19 H 2.063580 3.241317 2.260511 0.000000 20 H 2.083320 1.097857 2.951302 3.922026 0.000000 21 H 2.074591 1.097150 3.063975 3.844534 1.865070 22 H 3.293128 3.241264 1.073205 2.828606 3.921847 23 O 2.328458 1.453067 1.411421 3.292953 2.083350 21 22 23 21 H 0.000000 22 H 3.844519 0.000000 23 O 2.074583 2.063319 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9534958 1.0812912 0.9941345 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1349420468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.615371051799E-02 A.U. after 18 cycles NFock= 17 Conv=0.36D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.07D-04 Max=8.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.80D-04 Max=2.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.80D-05 Max=5.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.14D-06 Max=8.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.12D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.85D-07 Max=5.91D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.24D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.72D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.03D-09 Max=1.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16555 -1.08677 -1.05741 -0.96427 -0.95369 Alpha occ. eigenvalues -- -0.94492 -0.86780 -0.80106 -0.78772 -0.76552 Alpha occ. eigenvalues -- -0.65826 -0.63424 -0.62156 -0.60248 -0.58368 Alpha occ. eigenvalues -- -0.56780 -0.55262 -0.52882 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49386 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38880 -0.30845 -0.29895 Alpha virt. eigenvalues -- 0.01632 0.01788 0.06114 0.08347 0.08934 Alpha virt. eigenvalues -- 0.11347 0.14396 0.14881 0.16243 0.16810 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18559 0.18862 0.19230 Alpha virt. eigenvalues -- 0.19974 0.20750 0.20837 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21913 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.096676 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174435 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174541 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.096564 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.264580 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.264544 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867946 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856687 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856679 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867947 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870729 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857825 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 O 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.870728 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857816 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993875 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.425885 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.786554 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.993847 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.825349 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.873683 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.871892 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.825342 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425876 Mulliken charges: 1 1 C -0.096676 2 C -0.174435 3 C -0.174541 4 C -0.096564 5 C -0.264580 6 C -0.264544 7 H 0.132054 8 H 0.143313 9 H 0.143321 10 H 0.132053 11 H 0.129271 12 H 0.142175 13 H 0.129272 14 H 0.142184 15 C 0.006125 16 O -0.425885 17 C 0.213446 18 C 0.006153 19 H 0.174651 20 H 0.126317 21 H 0.128108 22 H 0.174658 23 O -0.425876 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035378 2 C -0.031123 3 C -0.031220 4 C 0.035489 5 C 0.006876 6 C 0.006903 15 C 0.180776 16 O -0.425885 17 C 0.467870 18 C 0.180811 23 O -0.425876 APT charges: 1 1 C -0.096676 2 C -0.174435 3 C -0.174541 4 C -0.096564 5 C -0.264580 6 C -0.264544 7 H 0.132054 8 H 0.143313 9 H 0.143321 10 H 0.132053 11 H 0.129271 12 H 0.142175 13 H 0.129272 14 H 0.142184 15 C 0.006125 16 O -0.425885 17 C 0.213446 18 C 0.006153 19 H 0.174651 20 H 0.126317 21 H 0.128108 22 H 0.174658 23 O -0.425876 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035378 2 C -0.031123 3 C -0.031220 4 C 0.035489 5 C 0.006876 6 C 0.006903 15 C 0.180776 16 O -0.425885 17 C 0.467870 18 C 0.180811 23 O -0.425876 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1541 Y= -0.0001 Z= -0.8200 Tot= 1.4158 N-N= 3.821349420468D+02 E-N=-6.880626121147D+02 KE=-3.752877123036D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.154 -0.006 83.076 0.871 0.002 68.584 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 -0.000040182 0.000008079 -0.000040342 2 6 -0.000005233 -0.000033716 0.000031747 3 6 0.000024810 0.000064513 -0.000007554 4 6 -0.000033804 -0.000027174 0.000004232 5 6 -0.000025827 0.000016129 0.000006233 6 6 0.000006997 0.000004088 -0.000001154 7 1 -0.000004774 -0.000005591 -0.000002632 8 1 -0.000002037 -0.000000390 -0.000000670 9 1 0.000000049 -0.000000564 0.000001658 10 1 -0.000002337 -0.000010490 -0.000008408 11 1 -0.000004491 -0.000009915 -0.000003742 12 1 0.000002408 -0.000000005 -0.000002827 13 1 -0.000002245 -0.000002197 0.000000081 14 1 -0.000005840 0.000005725 0.000006277 15 6 0.000038089 -0.000009911 0.000008662 16 8 0.000040451 0.000008107 -0.000019140 17 6 0.000003436 -0.000011103 0.000004670 18 6 -0.000001852 0.000015674 -0.000004363 19 1 0.000000919 0.000010930 0.000011259 20 1 -0.000001357 -0.000000648 0.000002533 21 1 0.000000029 0.000000422 -0.000001691 22 1 0.000016132 -0.000004637 -0.000015920 23 8 -0.000003338 -0.000017328 0.000031089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064513 RMS 0.000017005 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2579 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.041230 -1.360636 0.299483 2 6 0 0.639732 -0.709707 1.445176 3 6 0 0.639377 0.709397 1.445231 4 6 0 1.040781 1.360626 0.299599 5 6 0 2.118404 0.771361 -0.578151 6 6 0 2.118326 -0.770971 -0.578570 7 1 0 0.876294 -2.431204 0.184761 8 1 0 0.166081 -1.247119 2.261673 9 1 0 0.165350 1.246547 2.261670 10 1 0 0.875584 2.431200 0.185092 11 1 0 2.053096 1.157985 -1.611673 12 1 0 3.094261 -1.135982 -0.190318 13 1 0 2.052396 -1.156903 -1.612314 14 1 0 3.094182 1.136025 -0.189186 15 6 0 -0.597499 0.692741 -0.971176 16 8 0 -1.711798 1.164606 -0.247271 17 6 0 -2.367221 -0.000128 0.324436 18 6 0 -0.597353 -0.692605 -0.971217 19 1 0 -0.242948 1.421108 -1.674858 20 1 0 -2.200120 -0.000234 1.409478 21 1 0 -3.412787 -0.000205 -0.007827 22 1 0 -0.242686 -1.421083 -1.674682 23 8 0 -1.711612 -1.164673 -0.247537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377505 0.000000 3 C 2.399847 1.419105 0.000000 4 C 2.721262 2.399889 1.377569 0.000000 5 C 2.544790 2.910994 2.507077 1.509619 0.000000 6 C 1.509576 2.507098 2.911108 2.544796 1.542332 7 H 1.089257 2.146662 3.392388 3.797133 3.518706 8 H 2.151502 1.086197 2.172221 3.378634 3.993798 9 H 3.378572 2.172241 1.086187 2.151538 3.479196 10 H 3.797177 3.392453 2.146707 1.089280 2.209572 11 H 3.319615 3.851000 3.397719 2.172281 1.105401 12 H 2.122572 2.980146 3.479497 3.269533 2.177307 13 H 2.172311 3.397624 3.850751 3.319146 2.189075 14 H 3.269056 3.478821 2.979832 2.122690 1.111943 15 C 2.918281 3.055545 2.714620 2.178279 2.745319 16 O 3.775573 3.450669 2.932542 2.813216 3.864527 17 C 3.670034 3.286537 3.286220 3.669707 4.640118 18 C 2.178508 2.714705 3.055215 2.917913 3.110150 19 H 3.644892 3.879962 3.319636 2.355865 2.683453 20 H 3.686344 2.927351 2.927046 3.686084 4.816189 21 H 4.667278 4.363201 4.362907 4.666974 5.613792 22 H 2.355721 3.319372 3.879541 3.644582 3.403518 23 O 2.813499 2.932761 3.450327 3.775204 4.304249 6 7 8 9 10 6 C 0.000000 7 H 2.209455 0.000000 8 H 3.479218 2.493997 0.000000 9 H 3.993927 4.283088 2.493666 0.000000 10 H 3.518734 4.862405 4.283178 2.493995 0.000000 11 H 2.189161 4.182621 4.934385 4.309781 2.497194 12 H 1.111945 2.595701 3.820844 4.501912 4.217611 13 H 1.105404 2.497307 4.309768 4.934092 4.182109 14 H 2.177280 4.217107 4.501095 3.820598 2.596101 15 C 3.110031 3.642429 3.846742 3.367481 2.555224 16 O 4.304192 4.451373 3.954447 3.134515 2.913031 17 C 4.640017 4.055864 3.424251 3.423593 4.055436 18 C 2.745036 2.555513 3.367773 3.846243 3.642081 19 H 3.403332 4.421673 4.773155 3.961493 2.393912 20 H 4.816155 4.107782 2.807110 2.806447 4.107427 21 H 5.613648 4.933870 4.417434 4.416794 4.933465 22 H 2.682999 2.393740 3.961344 4.772589 4.421467 23 O 3.864326 2.913459 3.135070 3.953870 4.450962 11 12 13 14 15 11 H 0.000000 12 H 2.892500 0.000000 13 H 2.314888 1.762951 0.000000 14 H 1.762899 2.272007 2.892772 0.000000 15 C 2.766287 4.193215 3.294568 3.799542 0.000000 16 O 4.004506 5.328616 4.628380 4.806416 1.410091 17 C 4.962756 5.602047 4.962071 5.601926 2.300129 18 C 3.295413 3.799263 2.765455 4.193196 1.385346 19 H 2.311935 4.458646 3.452340 3.664005 1.073030 20 H 5.344032 5.646215 5.343501 5.645923 2.952308 21 H 5.812883 6.607948 5.812104 6.607917 3.055170 22 H 3.453430 3.663309 2.311078 4.458720 2.255895 23 O 4.629108 4.806300 4.003803 5.328441 2.283613 16 17 18 19 20 16 O 0.000000 17 C 1.453628 0.000000 18 C 2.283707 2.300147 0.000000 19 H 2.064296 3.244938 2.255769 0.000000 20 H 2.083298 1.097834 2.952279 3.919677 0.000000 21 H 2.075447 1.097090 3.055194 3.853181 1.865293 22 H 3.298724 3.244879 1.073001 2.842191 3.919490 23 O 2.329279 1.453665 1.410013 3.298558 2.083328 21 22 23 21 H 0.000000 22 H 3.853160 0.000000 23 O 2.075438 2.064034 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9492663 1.0782458 0.9915924 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9704086027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 2.074550 -4.518709 0.542363 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.710631706534E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.97D-04 Max=8.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.70D-04 Max=2.30D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.41D-05 Max=5.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.89D-06 Max=9.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.00D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=5.02D-07 Max=6.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.14D-07 Max=9.31D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.73D-09 Max=1.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008124101 -0.003122424 0.006995249 2 6 0.000542708 -0.002584140 -0.000912753 3 6 0.000572206 0.002615234 -0.000952787 4 6 0.008131969 0.003103764 0.007044477 5 6 -0.000355206 -0.000021352 0.000162513 6 6 -0.000324107 0.000041265 0.000155365 7 1 0.000196130 -0.000076302 0.000081363 8 1 -0.000529873 0.000158944 -0.000256762 9 1 -0.000528124 -0.000160179 -0.000254857 10 1 0.000197970 0.000059884 0.000075199 11 1 -0.000268113 0.000016183 0.000060513 12 1 0.000123388 0.000067505 -0.000235738 13 1 -0.000266043 -0.000028385 0.000064517 14 1 0.000115503 -0.000061837 -0.000226718 15 6 -0.007892281 -0.002554605 -0.007688791 16 8 -0.000190982 0.000332393 0.000593684 17 6 -0.000643441 -0.000011317 0.000362341 18 6 -0.007928137 0.002560893 -0.007698400 19 1 0.000602256 0.000116273 0.000980078 20 1 -0.000017098 -0.000000596 0.000022503 21 1 -0.000044967 0.000000408 0.000030725 22 1 0.000617337 -0.000109505 0.000953133 23 8 -0.000235198 -0.000342104 0.000645148 ------------------------------------------------------------------- Cartesian Forces: Max 0.008131969 RMS 0.002766930 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 = 0.000019538 at pt 19 Maximum DWI gradient std dev = 0.030214125 at pt 22 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 0.25774 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.054439 -1.365452 0.311508 2 6 0 0.640793 -0.714247 1.443241 3 6 0 0.640472 0.713960 1.443293 4 6 0 1.054008 1.365431 0.311663 5 6 0 2.117987 0.771323 -0.577858 6 6 0 2.117953 -0.770920 -0.578275 7 1 0 0.880866 -2.433398 0.186902 8 1 0 0.155589 -1.244664 2.257546 9 1 0 0.154919 1.244100 2.257567 10 1 0 0.880153 2.433346 0.187171 11 1 0 2.047798 1.158165 -1.610779 12 1 0 3.097091 -1.134704 -0.195306 13 1 0 2.047155 -1.157200 -1.611371 14 1 0 3.096918 1.134847 -0.194105 15 6 0 -0.610665 0.687634 -0.983617 16 8 0 -1.712151 1.165038 -0.246526 17 6 0 -2.368241 -0.000136 0.325006 18 6 0 -0.610568 -0.687499 -0.983699 19 1 0 -0.230408 1.427107 -1.660337 20 1 0 -2.200468 -0.000230 1.409912 21 1 0 -3.413778 -0.000186 -0.007188 22 1 0 -0.230113 -1.426881 -1.660400 23 8 0 -1.712003 -1.165127 -0.246740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369669 0.000000 3 C 2.403385 1.428207 0.000000 4 C 2.730883 2.403388 1.369676 0.000000 5 C 2.547139 2.910990 2.504274 1.508728 0.000000 6 C 1.508723 2.504345 2.911109 2.547147 1.542243 7 H 1.089111 2.142780 3.397377 3.804818 3.519313 8 H 2.146995 1.086213 2.175852 3.377309 3.994337 9 H 3.377284 2.175850 1.086211 2.147004 3.480918 10 H 3.804826 3.397403 2.142796 1.089113 2.209031 11 H 3.324243 3.848718 3.391936 2.174019 1.105214 12 H 2.117199 2.982453 3.483897 3.268314 2.176679 13 H 2.174010 3.391861 3.848502 3.323863 2.189148 14 H 3.267853 3.483188 2.982003 2.117180 1.112530 15 C 2.943650 3.069374 2.730554 2.215467 2.759924 16 O 3.790620 3.453023 2.931517 2.829022 3.864550 17 C 3.684970 3.288569 3.288290 3.684663 4.640749 18 C 2.215723 2.730688 3.069117 2.943348 3.120557 19 H 3.652039 3.869960 3.301443 2.354212 2.667728 20 H 3.696585 2.929794 2.929526 3.696322 4.816178 21 H 4.682999 4.364994 4.364728 4.682701 5.614384 22 H 2.354202 3.301350 3.869629 3.651712 3.393755 23 O 2.829306 2.931719 3.452727 3.790298 4.304451 6 7 8 9 10 6 C 0.000000 7 H 2.209008 0.000000 8 H 3.480976 2.495333 0.000000 9 H 3.994472 4.282365 2.488765 0.000000 10 H 3.519286 4.866744 4.282430 2.495358 0.000000 11 H 2.189144 4.182429 4.931327 4.307491 2.494414 12 H 1.112527 2.596987 3.831581 4.509066 4.218066 13 H 1.105220 2.494533 4.307458 4.931073 4.181945 14 H 2.176673 4.217633 4.508224 3.831187 2.597213 15 C 3.120422 3.651796 3.850462 3.376544 2.576973 16 O 4.304380 4.456494 3.945313 3.124529 2.918345 17 C 4.640685 4.061592 3.413690 3.413100 4.061145 18 C 2.759738 2.577371 3.376848 3.850046 3.651418 19 H 3.393668 4.421620 4.757854 3.941059 2.378896 20 H 4.816182 4.112260 2.796087 2.795483 4.111887 21 H 5.614287 4.939854 4.406601 4.406014 4.939403 22 H 2.667338 2.379048 3.941100 4.757400 4.421262 23 O 3.864438 2.918823 3.125008 3.944785 4.456070 11 12 13 14 15 11 H 0.000000 12 H 2.891683 0.000000 13 H 2.315365 1.762983 0.000000 14 H 1.762998 2.269551 2.892079 0.000000 15 C 2.771670 4.205925 3.295678 3.817001 0.000000 16 O 3.999805 5.331064 4.624713 4.809449 1.408719 17 C 4.958863 5.606052 4.958233 5.605856 2.296649 18 C 3.296454 3.816843 2.770935 4.205931 1.375133 19 H 2.294560 4.447634 3.445045 3.647787 1.072085 20 H 5.339870 5.650477 5.339385 5.650094 2.954591 21 H 5.808794 6.611652 5.808087 6.611536 3.046958 22 H 3.445838 3.647212 2.293705 4.447652 2.252560 23 O 4.625407 4.809465 3.999194 5.330889 2.277862 16 17 18 19 20 16 O 0.000000 17 C 1.454213 0.000000 18 C 2.277894 2.296648 0.000000 19 H 2.064729 3.247914 2.252537 0.000000 20 H 2.083288 1.097801 2.954571 3.917251 0.000000 21 H 2.076190 1.097042 3.046959 3.860559 1.865555 22 H 3.303562 3.247927 1.072080 2.853989 3.917199 23 O 2.330165 1.454217 1.408686 3.303492 2.083286 21 22 23 21 H 0.000000 22 H 3.860608 0.000000 23 O 2.076177 2.064690 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9433422 1.0745474 0.9885580 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7267303170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000080 0.000002 0.000199 Rot= 1.000000 -0.000001 0.000034 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) = -0.942850789136E-02 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.46D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=7.74D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.50D-04 Max=2.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.95D-05 Max=4.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.20D-06 Max=9.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.87D-06 Max=2.19D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=4.45D-07 Max=5.36D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.50D-08 Max=7.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.33D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=9.69D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012832210 -0.004897250 0.010909577 2 6 0.000814391 -0.003502300 -0.001257910 3 6 0.000820791 0.003503397 -0.001248369 4 6 0.012837585 0.004902921 0.010917975 5 6 -0.000229345 -0.000013330 0.000394665 6 6 -0.000222069 0.000013170 0.000400039 7 1 0.000465376 -0.000196680 0.000239361 8 1 -0.000812288 0.000218007 -0.000355827 9 1 -0.000810795 -0.000217791 -0.000355072 10 1 0.000464870 0.000196553 0.000239456 11 1 -0.000463733 0.000024003 0.000098766 12 1 0.000250362 0.000119424 -0.000450099 13 1 -0.000462130 -0.000024699 0.000099627 14 1 0.000250361 -0.000117903 -0.000451401 15 6 -0.012469107 -0.003634268 -0.012136406 16 8 -0.000634266 0.000532901 0.000982922 17 6 -0.001060021 -0.000000365 0.000588360 18 6 -0.012478788 0.003635511 -0.012144211 19 1 0.000832535 0.000272150 0.001222607 20 1 -0.000032255 0.000000416 0.000033441 21 1 -0.000083259 0.000000517 0.000056838 22 1 0.000830465 -0.000271752 0.001218611 23 8 -0.000640890 -0.000542631 0.000997048 ------------------------------------------------------------------- Cartesian Forces: Max 0.012837585 RMS 0.004324163 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 = 0.000015928 at pt 45 Maximum DWI gradient std dev = 0.018930828 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 0.51544 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.068085 -1.370590 0.323172 2 6 0 0.641679 -0.717908 1.441905 3 6 0 0.641364 0.717623 1.441964 4 6 0 1.067660 1.370574 0.323336 5 6 0 2.117924 0.771326 -0.577361 6 6 0 2.117895 -0.770922 -0.577773 7 1 0 0.887800 -2.436335 0.190736 8 1 0 0.145351 -1.242250 2.253525 9 1 0 0.144695 1.241684 2.253553 10 1 0 0.887082 2.436283 0.191007 11 1 0 2.041633 1.158351 -1.609659 12 1 0 3.100780 -1.133190 -0.201528 13 1 0 2.041007 -1.157393 -1.610240 14 1 0 3.100610 1.133346 -0.200345 15 6 0 -0.624022 0.683672 -0.996499 16 8 0 -1.712792 1.165475 -0.245732 17 6 0 -2.369392 -0.000136 0.325640 18 6 0 -0.623931 -0.683537 -0.996587 19 1 0 -0.220059 1.432285 -1.647682 20 1 0 -2.200915 -0.000226 1.410385 21 1 0 -3.414937 -0.000182 -0.006422 22 1 0 -0.219791 -1.432050 -1.647772 23 8 0 -1.712648 -1.165570 -0.245939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363591 0.000000 3 C 2.407160 1.435531 0.000000 4 C 2.741164 2.407159 1.363598 0.000000 5 C 2.549691 2.911109 2.502156 1.507782 0.000000 6 C 1.507781 2.502224 2.911228 2.549705 1.542249 7 H 1.088969 2.139858 3.402022 3.813461 3.520265 8 H 2.143403 1.086279 2.178477 3.376852 3.994928 9 H 3.376833 2.178478 1.086277 2.143412 3.482663 10 H 3.813464 3.402042 2.139874 1.088970 2.208493 11 H 3.328539 3.846071 3.386354 2.174887 1.105101 12 H 2.112703 2.986723 3.489313 3.267705 2.175877 13 H 2.174882 3.386275 3.845859 3.328173 2.189227 14 H 3.267249 3.488620 2.986284 2.112677 1.113046 15 C 2.970648 3.084192 2.747445 2.252906 2.775180 16 O 3.806384 3.455255 2.931031 2.845491 3.865193 17 C 3.700595 3.290561 3.290290 3.700294 4.641828 18 C 2.253159 2.747579 3.083950 2.970362 3.132115 19 H 3.660559 3.861538 3.286138 2.355195 2.654924 20 H 3.707599 2.931961 2.931698 3.707337 4.816512 21 H 4.699377 4.366797 4.366537 4.699084 5.615492 22 H 2.355212 3.286067 3.861236 3.660259 3.386082 23 O 2.845768 2.931224 3.454968 3.806075 4.305193 6 7 8 9 10 6 C 0.000000 7 H 2.208469 0.000000 8 H 3.482719 2.496431 0.000000 9 H 3.995061 4.281967 2.483934 0.000000 10 H 3.520240 4.872618 4.282026 2.496458 0.000000 11 H 2.189224 4.182645 4.927775 4.304617 2.491686 12 H 1.113041 2.597948 3.843663 4.517288 4.218493 13 H 1.105106 2.491805 4.304578 4.927522 4.182169 14 H 2.175872 4.218067 4.516469 3.843278 2.598174 15 C 3.131977 3.664639 3.855356 3.386022 2.601010 16 O 4.305119 4.463925 3.936512 3.114883 2.926609 17 C 4.641768 4.069713 3.403457 3.402881 4.069261 18 C 2.775004 2.601416 3.386323 3.854954 3.664262 19 H 3.385980 4.424179 4.744058 3.922884 2.369504 20 H 4.816519 4.118535 2.785403 2.784808 4.118153 21 H 5.615400 4.948461 4.396106 4.395532 4.948000 22 H 2.654573 2.369696 3.922942 4.743632 4.423830 23 O 3.865090 2.927091 3.115342 3.935995 4.463503 11 12 13 14 15 11 H 0.000000 12 H 2.890637 0.000000 13 H 2.315744 1.763001 0.000000 14 H 1.763015 2.266536 2.891029 0.000000 15 C 2.776148 4.219848 3.296752 3.835225 0.000000 16 O 3.994503 5.334444 4.620455 4.813723 1.407554 17 C 4.954252 5.611105 4.953634 5.610914 2.293897 18 C 3.297520 3.835072 2.775428 4.219866 1.367209 19 H 2.278539 4.438581 3.438060 3.634693 1.071283 20 H 5.334996 5.655956 5.334520 5.655581 2.957601 21 H 5.804027 6.616370 5.803335 6.616256 3.039263 22 H 3.438847 3.634161 2.277729 4.438621 2.250297 23 O 4.621143 4.813741 3.993909 5.334280 2.273355 16 17 18 19 20 16 O 0.000000 17 C 1.454730 0.000000 18 C 2.273378 2.293895 0.000000 19 H 2.065164 3.250456 2.250277 0.000000 20 H 2.083230 1.097751 2.957584 3.915055 0.000000 21 H 2.076854 1.097010 3.039263 3.866904 1.865796 22 H 3.307855 3.250464 1.071281 2.864336 3.915009 23 O 2.331045 1.454734 1.407527 3.307803 2.083228 21 22 23 21 H 0.000000 22 H 3.866942 0.000000 23 O 2.076846 2.065132 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9366481 1.0704051 0.9852161 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.4344708346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000086 0.000000 0.000180 Rot= 1.000000 0.000000 0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.124527022834E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.30D-04 Max=7.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.32D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.67D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.40D-06 Max=9.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.65D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.54D-07 Max=4.08D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=7.37D-08 Max=5.82D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.00D-08 Max=7.44D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.06D-09 Max=8.05D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015267676 -0.005897829 0.012418103 2 6 0.000802371 -0.003335575 -0.000939813 3 6 0.000808596 0.003336980 -0.000933564 4 6 0.015272750 0.005902507 0.012429691 5 6 0.000148017 0.000043320 0.000695029 6 6 0.000152513 -0.000042686 0.000700473 7 1 0.000774940 -0.000311438 0.000448745 8 1 -0.000916437 0.000234990 -0.000388945 9 1 -0.000915225 -0.000235202 -0.000388332 10 1 0.000774441 0.000311414 0.000448872 11 1 -0.000624509 0.000011902 0.000128804 12 1 0.000374732 0.000156940 -0.000649108 13 1 -0.000623108 -0.000012783 0.000129883 14 1 0.000374940 -0.000155753 -0.000650615 15 6 -0.014684624 -0.003239675 -0.014505661 16 8 -0.001146849 0.000629238 0.001177735 17 6 -0.001357416 -0.000000411 0.000750794 18 6 -0.014690493 0.003239009 -0.014510459 19 1 0.000761751 0.000308457 0.001164998 20 1 -0.000048721 0.000000317 0.000044175 21 1 -0.000113506 0.000000326 0.000077323 22 1 0.000759836 -0.000307632 0.001162571 23 8 -0.001151674 -0.000636418 0.001189301 ------------------------------------------------------------------- Cartesian Forces: Max 0.015272750 RMS 0.005054819 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 = 0.000010555 at pt 45 Maximum DWI gradient std dev = 0.010364193 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 = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 0.77317 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.082013 -1.375898 0.334481 2 6 0 0.642406 -0.720801 1.441108 3 6 0 0.642096 0.720517 1.441172 4 6 0 1.081592 1.375886 0.334656 5 6 0 2.118252 0.771380 -0.576640 6 6 0 2.118226 -0.770975 -0.577046 7 1 0 0.897377 -2.440048 0.196492 8 1 0 0.135545 -1.239960 2.249678 9 1 0 0.134901 1.239391 2.249712 10 1 0 0.896653 2.439996 0.196765 11 1 0 2.034494 1.158373 -1.608337 12 1 0 3.105363 -1.131525 -0.209113 13 1 0 2.033882 -1.157424 -1.608905 14 1 0 3.105197 1.131693 -0.207946 15 6 0 -0.637473 0.680753 -1.009722 16 8 0 -1.713716 1.165907 -0.244930 17 6 0 -2.370666 -0.000137 0.326339 18 6 0 -0.637386 -0.680620 -1.009813 19 1 0 -0.212363 1.436698 -1.637397 20 1 0 -2.201480 -0.000223 1.410911 21 1 0 -3.416268 -0.000179 -0.005516 22 1 0 -0.212114 -1.436455 -1.637508 23 8 0 -1.713574 -1.166006 -0.245129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359054 0.000000 3 C 2.411067 1.441318 0.000000 4 C 2.751783 2.411061 1.359059 0.000000 5 C 2.552397 2.911362 2.500637 1.506834 0.000000 6 C 1.506835 2.500702 2.911479 2.552415 1.542355 7 H 1.088828 2.137729 3.406400 3.822875 3.521581 8 H 2.140621 1.086379 2.180309 3.377123 3.995583 9 H 3.377109 2.180311 1.086377 2.140629 3.484390 10 H 3.822874 3.406416 2.137745 1.088828 2.207881 11 H 3.332310 3.842957 3.380827 2.174984 1.105069 12 H 2.109303 2.993006 3.495881 3.267789 2.174974 13 H 2.174980 3.380743 3.842746 3.331958 2.189287 14 H 3.267340 3.495204 2.992578 2.109271 1.113473 15 C 2.998888 3.099841 2.765097 2.290359 2.791020 16 O 3.822642 3.457413 2.931068 2.862474 3.866479 17 C 3.716689 3.292517 3.292253 3.716395 4.643381 18 C 2.290605 2.765230 3.099610 2.998616 3.144755 19 H 3.670751 3.855208 3.274233 2.359452 2.645680 20 H 3.719208 2.933911 2.933651 3.718946 4.817241 21 H 4.716220 4.368621 4.368366 4.715932 5.617151 22 H 2.359486 3.274178 3.854928 3.670472 3.380914 23 O 2.862745 2.931253 3.457132 3.822344 4.306536 6 7 8 9 10 6 C 0.000000 7 H 2.207858 0.000000 8 H 3.484442 2.497232 0.000000 9 H 3.995712 4.281979 2.479351 0.000000 10 H 3.521557 4.880044 4.282034 2.497260 0.000000 11 H 2.189282 4.183190 4.923645 4.301111 2.489102 12 H 1.113468 2.598451 3.857101 4.526666 4.218874 13 H 1.105074 2.489222 4.301065 4.923391 4.182722 14 H 2.174970 4.218456 4.525868 3.856726 2.598676 15 C 3.144614 3.681048 3.861397 3.395961 2.627564 16 O 4.306459 4.473876 3.928235 3.105805 2.938099 17 C 4.643323 4.080457 3.393743 3.393178 4.080001 18 C 2.790851 2.627976 3.396257 3.861006 3.680672 19 H 3.380801 4.429880 4.732324 3.907575 2.366574 20 H 4.817250 4.126800 2.775278 2.774691 4.126409 21 H 5.617063 4.959970 4.386152 4.385588 4.959501 22 H 2.645359 2.366796 3.907645 4.731918 4.429536 23 O 3.866382 2.938584 3.106248 3.927725 4.473456 11 12 13 14 15 11 H 0.000000 12 H 2.889329 0.000000 13 H 2.315798 1.762998 0.000000 14 H 1.763012 2.263218 2.889716 0.000000 15 C 2.779545 4.234873 3.297583 3.854059 0.000000 16 O 3.988485 5.338820 4.615494 4.819177 1.406620 17 C 4.948792 5.617263 4.948184 5.617079 2.291861 18 C 3.298344 3.853908 2.778836 4.234902 1.361373 19 H 2.264217 4.432051 3.431603 3.625268 1.070583 20 H 5.329323 5.662765 5.328855 5.662399 2.961302 21 H 5.798455 6.622165 5.797776 6.622055 3.032128 22 H 3.432380 3.624768 2.263442 4.432108 2.248914 23 O 4.616177 4.819195 3.987905 5.338666 2.270047 16 17 18 19 20 16 O 0.000000 17 C 1.455193 0.000000 18 C 2.270064 2.291858 0.000000 19 H 2.065515 3.252541 2.248898 0.000000 20 H 2.083166 1.097689 2.961289 3.913248 0.000000 21 H 2.077440 1.097001 3.032127 3.872035 1.866004 22 H 3.311550 3.252545 1.070581 2.873153 3.913208 23 O 2.331912 1.455196 1.406599 3.311512 2.083164 21 22 23 21 H 0.000000 22 H 3.872065 0.000000 23 O 2.077434 2.065489 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9293082 1.0658398 0.9815938 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.0956445621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000091 0.000000 0.000151 Rot= 1.000000 0.000000 0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.157662745178E-01 A.U. after 14 cycles NFock= 13 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=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.01D-04 Max=6.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.18D-04 Max=1.70D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.42D-05 Max=4.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.66D-06 Max=8.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.43D-06 Max=1.49D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.72D-07 Max=3.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=5.19D-08 Max=5.06D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.85D-09 Max=6.83D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016164452 -0.006187661 0.012696914 2 6 0.000712468 -0.002772615 -0.000530499 3 6 0.000717827 0.002772952 -0.000524928 4 6 0.016169695 0.006192635 0.012708195 5 6 0.000628083 0.000099075 0.000972813 6 6 0.000630757 -0.000098220 0.000978297 7 1 0.001064131 -0.000400723 0.000655986 8 1 -0.000908170 0.000226904 -0.000383731 9 1 -0.000907155 -0.000227237 -0.000383217 10 1 0.001063678 0.000400796 0.000656271 11 1 -0.000740783 -0.000007219 0.000155157 12 1 0.000468247 0.000171871 -0.000806096 13 1 -0.000739542 0.000006415 0.000156299 14 1 0.000468794 -0.000170814 -0.000807697 15 6 -0.015437834 -0.002477669 -0.015422874 16 8 -0.001628261 0.000633667 0.001211601 17 6 -0.001545930 -0.000000311 0.000848211 18 6 -0.015441400 0.002476463 -0.015425279 19 1 0.000545508 0.000282701 0.000939154 20 1 -0.000060896 0.000000271 0.000051198 21 1 -0.000136025 0.000000211 0.000095941 22 1 0.000543911 -0.000282319 0.000937336 23 8 -0.001631555 -0.000639173 0.001220949 ------------------------------------------------------------------- Cartesian Forces: Max 0.016169695 RMS 0.005288461 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 = 0.000006430 at pt 34 Maximum DWI gradient std dev = 0.007223604 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 = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 1.03091 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.096083 -1.381180 0.345507 2 6 0 0.643021 -0.723065 1.440703 3 6 0 0.642716 0.722780 1.440771 4 6 0 1.095667 1.381172 0.345692 5 6 0 2.118994 0.771473 -0.575704 6 6 0 2.118970 -0.771068 -0.576107 7 1 0 0.909592 -2.444435 0.204183 8 1 0 0.126348 -1.237834 2.246031 9 1 0 0.125714 1.237261 2.246070 10 1 0 0.908864 2.444384 0.204459 11 1 0 2.026451 1.158201 -1.606793 12 1 0 3.110707 -1.129852 -0.217955 13 1 0 2.025850 -1.157260 -1.607350 14 1 0 3.110548 1.130030 -0.216804 15 6 0 -0.650959 0.678640 -1.023133 16 8 0 -1.714916 1.166311 -0.244160 17 6 0 -2.372052 -0.000137 0.327093 18 6 0 -0.650875 -0.678508 -1.023225 19 1 0 -0.207459 1.440334 -1.629755 20 1 0 -2.202133 -0.000220 1.411480 21 1 0 -3.417773 -0.000177 -0.004434 22 1 0 -0.207225 -1.440086 -1.629881 23 8 0 -1.714776 -1.166414 -0.244353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355667 0.000000 3 C 2.414910 1.445845 0.000000 4 C 2.762352 2.414901 1.355671 0.000000 5 C 2.555170 2.911707 2.499588 1.505956 0.000000 6 C 1.505957 2.499650 2.911822 2.555191 1.542541 7 H 1.088698 2.136155 3.410517 3.832743 3.523201 8 H 2.138440 1.086505 2.181534 3.377878 3.996266 9 H 3.377868 2.181536 1.086503 2.138447 3.486049 10 H 3.832739 3.410528 2.136170 1.088698 2.207193 11 H 3.335494 3.839306 3.375198 2.174459 1.105109 12 H 2.106980 3.001016 3.503513 3.268536 2.174056 13 H 2.174456 3.375110 3.839095 3.335153 2.189287 14 H 3.268094 3.502853 3.000601 2.106946 1.113801 15 C 3.027902 3.116030 2.783229 2.327645 2.807392 16 O 3.839158 3.459533 2.931576 2.879838 3.868422 17 C 3.733039 3.294453 3.294194 3.732752 4.645420 18 C 2.327883 2.783360 3.115808 3.027643 3.158305 19 H 3.682638 3.851145 3.265855 2.367282 2.640224 20 H 3.731163 2.935687 2.935431 3.730902 4.818356 21 H 4.733342 4.370473 4.370223 4.733059 5.619393 22 H 2.367328 3.265811 3.850882 3.682378 3.378399 23 O 2.880103 2.931754 3.459258 3.838872 4.308479 6 7 8 9 10 6 C 0.000000 7 H 2.207171 0.000000 8 H 3.486097 2.497699 0.000000 9 H 3.996391 4.282365 2.475096 0.000000 10 H 3.523177 4.888819 4.282415 2.497727 0.000000 11 H 2.189282 4.184017 4.918905 4.296930 2.486746 12 H 1.113796 2.598314 3.871600 4.537051 4.219208 13 H 1.105114 2.486866 4.296876 4.918647 4.183557 14 H 2.174052 4.218796 4.536275 3.871238 2.598539 15 C 3.158163 3.700705 3.868399 3.406312 2.656668 16 O 4.308400 4.486262 3.920614 3.097450 2.952787 17 C 4.645362 4.093762 3.384704 3.384148 4.093303 18 C 2.807227 2.657082 3.406604 3.868016 3.700331 19 H 3.378275 4.438756 4.722894 3.895415 2.370366 20 H 4.818365 4.136977 2.765861 2.765280 4.136580 21 H 5.619306 4.974335 4.376891 4.376336 4.973862 22 H 2.639926 2.370609 3.895493 4.722502 4.438419 23 O 3.868329 2.953275 3.097879 3.920110 4.485842 11 12 13 14 15 11 H 0.000000 12 H 2.887849 0.000000 13 H 2.315461 1.762976 0.000000 14 H 1.762989 2.259883 2.888232 0.000000 15 C 2.781935 4.250775 3.298052 3.873352 0.000000 16 O 3.981792 5.344127 4.609838 4.825679 1.405926 17 C 4.942519 5.624410 4.941918 5.624234 2.290417 18 C 3.298806 3.873199 2.781234 4.250815 1.357147 19 H 2.251773 4.428235 3.425736 3.619654 1.069981 20 H 5.322859 5.670749 5.322397 5.670393 2.965523 21 H 5.792147 6.628937 5.791478 6.628835 3.025524 22 H 3.426505 3.619179 2.251028 4.428307 2.248119 23 O 4.610516 4.825695 3.981222 5.343985 2.267692 16 17 18 19 20 16 O 0.000000 17 C 1.455595 0.000000 18 C 2.267704 2.290414 0.000000 19 H 2.065766 3.254178 2.248107 0.000000 20 H 2.083103 1.097618 2.965512 3.911908 0.000000 21 H 2.077951 1.097015 3.025523 3.875932 1.866170 22 H 3.314613 3.254178 1.069980 2.880419 3.911872 23 O 2.332725 1.455597 1.405909 3.314585 2.083100 21 22 23 21 H 0.000000 22 H 3.875955 0.000000 23 O 2.077947 2.065743 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9215796 1.0609078 0.9777444 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.7192395631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000095 0.000000 0.000121 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.191322486784E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.78D-04 Max=6.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.60D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.22D-05 Max=3.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.01D-06 Max=7.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.26D-06 Max=1.27D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.21D-07 Max=2.69D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=3.46D-08 Max=2.88D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.27D-09 Max=5.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016114315 -0.005979265 0.012350405 2 6 0.000619763 -0.002160536 -0.000198218 3 6 0.000624590 0.002160120 -0.000193422 4 6 0.016119488 0.005984072 0.012360932 5 6 0.001104664 0.000137832 0.001194247 6 6 0.001106146 -0.000136711 0.001199574 7 1 0.001302541 -0.000457022 0.000832963 8 1 -0.000835938 0.000205074 -0.000357021 9 1 -0.000835058 -0.000205445 -0.000356583 10 1 0.001302168 0.000457185 0.000833364 11 1 -0.000814701 -0.000028724 0.000178106 12 1 0.000524700 0.000164900 -0.000913234 13 1 -0.000813601 0.000027979 0.000179279 14 1 0.000525416 -0.000163901 -0.000914801 15 6 -0.015343279 -0.001760462 -0.015401530 16 8 -0.002025878 0.000571273 0.001118272 17 6 -0.001651400 -0.000000237 0.000897824 18 6 -0.015345501 0.001758961 -0.015402539 19 1 0.000284794 0.000232316 0.000649564 20 1 -0.000066439 0.000000235 0.000054851 21 1 -0.000152057 0.000000135 0.000113748 22 1 0.000283497 -0.000232158 0.000648158 23 8 -0.002028231 -0.000575620 0.001126060 ------------------------------------------------------------------- Cartesian Forces: Max 0.016119488 RMS 0.005233876 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003884 at pt 34 Maximum DWI gradient std dev = 0.005231779 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 = 0.25775 NET REACTION COORDINATE UP TO THIS POINT = 1.28866 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.110200 -1.386279 0.356306 2 6 0 0.643565 -0.724829 1.440572 3 6 0 0.643263 0.724545 1.440644 4 6 0 1.109788 1.386275 0.356499 5 6 0 2.120153 0.771592 -0.574574 6 6 0 2.120130 -0.771186 -0.574971 7 1 0 0.924328 -2.449358 0.213725 8 1 0 0.117893 -1.235903 2.242616 9 1 0 0.117268 1.235326 2.242659 10 1 0 0.923596 2.449310 0.214006 11 1 0 2.017608 1.157819 -1.605011 12 1 0 3.116646 -1.128310 -0.227887 13 1 0 2.017018 -1.156885 -1.605555 14 1 0 3.116496 1.128498 -0.226752 15 6 0 -0.664448 0.677118 -1.036596 16 8 0 -1.716382 1.166669 -0.243464 17 6 0 -2.373542 -0.000137 0.327898 18 6 0 -0.664366 -0.676988 -1.036688 19 1 0 -0.205303 1.443235 -1.624831 20 1 0 -2.202823 -0.000218 1.412082 21 1 0 -3.419454 -0.000176 -0.003137 22 1 0 -0.205082 -1.442985 -1.624970 23 8 0 -1.716243 -1.166774 -0.243653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353106 0.000000 3 C 2.418552 1.449374 0.000000 4 C 2.772554 2.418541 1.353108 0.000000 5 C 2.557919 2.912113 2.498904 1.505181 0.000000 6 C 1.505183 2.498962 2.912224 2.557942 1.542778 7 H 1.088584 2.134943 3.414379 3.842768 3.525044 8 H 2.136692 1.086647 2.182322 3.378921 3.996954 9 H 3.378913 2.182325 1.086645 2.136699 3.487607 10 H 3.842761 3.414387 2.134957 1.088583 2.206432 11 H 3.338052 3.835093 3.369357 2.173443 1.105210 12 H 2.105625 3.010429 3.512077 3.269882 2.173204 13 H 2.173440 3.369263 3.834880 3.337722 2.189197 14 H 3.269447 3.511436 3.010027 2.105589 1.114029 15 C 3.057313 3.132525 2.801620 2.364642 2.824251 16 O 3.855753 3.461660 2.932511 2.897485 3.871011 17 C 3.749487 3.296385 3.296131 3.749206 4.647937 18 C 2.364870 2.801747 3.132309 3.057065 3.172614 19 H 3.696160 3.849386 3.260938 2.378735 2.638539 20 H 3.743254 2.937311 2.937057 3.742995 4.819815 21 H 4.750605 4.372361 4.372116 4.750329 5.622225 22 H 2.378789 3.260904 3.849137 3.695919 3.378520 23 O 2.897743 2.932682 3.461389 3.855476 4.310999 6 7 8 9 10 6 C 0.000000 7 H 2.206410 0.000000 8 H 3.487652 2.497841 0.000000 9 H 3.997073 4.283085 2.471229 0.000000 10 H 3.525021 4.898668 4.283131 2.497870 0.000000 11 H 2.189190 4.185067 4.913558 4.292070 2.484680 12 H 1.114024 2.597393 3.886834 4.548257 4.219490 13 H 1.105214 2.484802 4.292009 4.913296 4.184616 14 H 2.173201 4.219085 4.547504 3.886486 2.597618 15 C 3.172469 3.723220 3.876201 3.417044 2.688225 16 O 4.310917 4.500891 3.913759 3.089950 2.970511 17 C 4.647879 4.109461 3.376464 3.375917 4.109000 18 C 2.824088 2.688639 3.417331 3.875824 3.722848 19 H 3.378388 4.450689 4.715865 3.886484 2.380740 20 H 4.819823 4.148906 2.757250 2.756673 4.148502 21 H 5.622139 4.991389 4.368439 4.367891 4.990914 22 H 2.638261 2.380998 3.886568 4.715486 4.450360 23 O 3.870920 2.970999 3.090367 3.913259 4.500474 11 12 13 14 15 11 H 0.000000 12 H 2.886302 0.000000 13 H 2.314704 1.762943 0.000000 14 H 1.762956 2.256809 2.886681 0.000000 15 C 2.783450 4.267348 3.298112 3.892959 0.000000 16 O 3.974490 5.350265 4.603528 4.833057 1.405447 17 C 4.935504 5.632392 4.934909 5.632226 2.289436 18 C 3.298862 3.892801 2.782756 4.267399 1.354106 19 H 2.241246 4.427148 3.420483 3.617738 1.069472 20 H 5.315631 5.679687 5.315174 5.679342 2.970085 21 H 5.785205 6.636551 5.784544 6.636456 3.019407 22 H 3.421246 3.617283 2.240526 4.427236 2.247674 23 O 4.604201 4.833068 3.973930 5.350133 2.266047 16 17 18 19 20 16 O 0.000000 17 C 1.455936 0.000000 18 C 2.266056 2.289433 0.000000 19 H 2.065920 3.255416 2.247664 0.000000 20 H 2.083046 1.097543 2.970075 3.911072 0.000000 21 H 2.078398 1.097049 3.019406 3.878672 1.866290 22 H 3.317058 3.255414 1.069471 2.886219 3.911039 23 O 2.333442 1.455937 1.405433 3.317038 2.083044 21 22 23 21 H 0.000000 22 H 3.878689 0.000000 23 O 2.078395 2.065899 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9136800 1.0556637 0.9737160 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.3139829882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000100 0.000000 0.000092 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.224181154218E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.62D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.60D-04 Max=6.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.02D-04 Max=1.53D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.05D-05 Max=3.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.46D-06 Max=7.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.12D-06 Max=1.07D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.96D-07 Max=2.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.79D-08 Max=2.15D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.69D-09 Max=3.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015516277 -0.005466892 0.011692651 2 6 0.000549472 -0.001630574 0.000028260 3 6 0.000553925 0.001629620 0.000032319 4 6 0.015521193 0.005471286 0.011702132 5 6 0.001519510 0.000154623 0.001348232 6 6 0.001520191 -0.000153255 0.001353314 7 1 0.001477322 -0.000480791 0.000966245 8 1 -0.000732120 0.000176718 -0.000318918 9 1 -0.000731335 -0.000177083 -0.000318540 10 1 0.001477042 0.000481035 0.000966736 11 1 -0.000850582 -0.000048914 0.000197766 12 1 0.000546731 0.000142029 -0.000971692 13 1 -0.000849605 0.000048238 0.000198931 14 1 0.000547520 -0.000141068 -0.000973173 15 6 -0.014778693 -0.001207862 -0.014799831 16 8 -0.002327784 0.000468259 0.000933445 17 6 -0.001695185 -0.000000163 0.000914538 18 6 -0.014780181 0.001206236 -0.014800070 19 1 0.000036994 0.000178049 0.000360975 20 1 -0.000064387 0.000000205 0.000055709 21 1 -0.000162786 0.000000082 0.000131068 22 1 0.000035958 -0.000178025 0.000359878 23 8 -0.002329478 -0.000471753 0.000940025 ------------------------------------------------------------------- Cartesian Forces: Max 0.015521193 RMS 0.005016577 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002343 at pt 34 Maximum DWI gradient std dev = 0.003922371 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 = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 1.54642 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.124305 -1.391080 0.366915 2 6 0 0.644071 -0.726208 1.440630 3 6 0 0.643774 0.725922 1.440706 4 6 0 1.123897 1.391080 0.367116 5 6 0 2.121716 0.771722 -0.573271 6 6 0 2.121693 -0.771314 -0.573664 7 1 0 0.941380 -2.454658 0.224959 8 1 0 0.110269 -1.234187 2.239464 9 1 0 0.109652 1.233606 2.239511 10 1 0 0.940645 2.454612 0.225246 11 1 0 2.008099 1.157229 -1.602976 12 1 0 3.123011 -1.127007 -0.238710 13 1 0 2.007520 -1.156302 -1.603506 14 1 0 3.122870 1.127206 -0.237590 15 6 0 -0.677929 0.676019 -1.049998 16 8 0 -1.718102 1.166964 -0.242885 17 6 0 -2.375126 -0.000137 0.328750 18 6 0 -0.677847 -0.675891 -1.050091 19 1 0 -0.205716 1.445482 -1.622538 20 1 0 -2.203484 -0.000216 1.412709 21 1 0 -3.421312 -0.000175 -0.001586 22 1 0 -0.205505 -1.445232 -1.622686 23 8 0 -1.717964 -1.167072 -0.243070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351127 0.000000 3 C 2.421907 1.452129 0.000000 4 C 2.782160 2.421894 1.351128 0.000000 5 C 2.560564 2.912563 2.498502 1.504519 0.000000 6 C 1.504521 2.498556 2.912670 2.560589 1.543036 7 H 1.088490 2.133961 3.417996 3.852691 3.527023 8 H 2.135258 1.086795 2.182812 3.380112 3.997633 9 H 3.380105 2.182815 1.086793 2.135264 3.489052 10 H 3.852681 3.418001 2.133975 1.088490 2.205602 11 H 3.339976 3.830332 3.363243 2.172041 1.105358 12 H 2.105076 3.020922 3.521420 3.271734 2.172485 13 H 2.172038 3.363144 3.830117 3.339656 2.188995 14 H 3.271308 3.520797 3.020534 2.105040 1.114163 15 C 3.086841 3.149152 2.820106 2.401271 2.841556 16 O 3.872302 3.463840 2.933847 2.915354 3.874219 17 C 3.765926 3.298335 3.298085 3.765650 4.650914 18 C 2.401490 2.820229 3.148941 3.086604 3.187553 19 H 3.711194 3.849854 3.259273 2.393648 2.640427 20 H 3.755312 2.938778 2.938526 3.755054 4.821551 21 H 4.767918 4.374294 4.374054 4.767647 5.625638 22 H 2.393708 3.259246 3.849618 3.710969 3.381141 23 O 2.915605 2.934011 3.463572 3.872033 4.314058 6 7 8 9 10 6 C 0.000000 7 H 2.205581 0.000000 8 H 3.489093 2.497704 0.000000 9 H 3.997745 4.284096 2.467793 0.000000 10 H 3.527001 4.909271 4.284138 2.497733 0.000000 11 H 2.188987 4.186283 4.907644 4.286565 2.482953 12 H 1.114158 2.595604 3.902493 4.560088 4.219713 13 H 1.105363 2.483076 4.286496 4.907376 4.185840 14 H 2.172482 4.219313 4.559357 3.902158 2.595829 15 C 3.187405 3.748175 3.884676 3.428127 2.722026 16 O 4.313973 4.517507 3.907752 3.083410 2.991007 17 C 4.650855 4.127306 3.369109 3.368568 4.126845 18 C 2.841394 2.722437 3.428410 3.884303 3.747806 19 H 3.380999 4.465442 4.711213 3.880692 2.397247 20 H 4.821559 4.162355 2.749483 2.748911 4.161946 21 H 5.625552 5.010877 4.360866 4.360325 5.010400 22 H 2.640164 2.397516 3.880781 4.710845 4.465121 23 O 3.874131 2.991495 3.083815 3.907255 4.517092 11 12 13 14 15 11 H 0.000000 12 H 2.884785 0.000000 13 H 2.313532 1.762908 0.000000 14 H 1.762921 2.254214 2.885159 0.000000 15 C 2.784258 4.284418 3.297788 3.912754 0.000000 16 O 3.966676 5.357116 4.596642 4.841138 1.405140 17 C 4.927852 5.641042 4.927263 5.640887 2.288802 18 C 3.298533 3.912591 2.783570 4.284480 1.351910 19 H 2.232588 4.428668 3.415854 3.619235 1.069046 20 H 5.307680 5.689322 5.307225 5.688990 2.974818 21 H 5.777763 6.644858 5.777109 6.644772 3.013728 22 H 3.416612 3.618795 2.231889 4.428771 2.247412 23 O 4.597311 4.841143 3.966123 5.356997 2.264904 16 17 18 19 20 16 O 0.000000 17 C 1.456219 0.000000 18 C 2.264912 2.288799 0.000000 19 H 2.065992 3.256329 2.247404 0.000000 20 H 2.083002 1.097464 2.974808 3.910734 0.000000 21 H 2.078789 1.097099 3.013727 3.880396 1.866369 22 H 3.318941 3.256326 1.069046 2.890714 3.910705 23 O 2.334036 1.456220 1.405128 3.318925 2.082999 21 22 23 21 H 0.000000 22 H 3.880408 0.000000 23 O 2.078787 2.065974 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9057780 1.0501554 0.9695476 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.8874857932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000106 0.000000 0.000068 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.255512294688E-01 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.66D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.46D-04 Max=5.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.72D-05 Max=1.48D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=3.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.00D-06 Max=6.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.01D-06 Max=9.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.83D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.73D-08 Max=1.90D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.85D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014626154 -0.004802427 0.010886743 2 6 0.000505921 -0.001211238 0.000170313 3 6 0.000510077 0.001209926 0.000173706 4 6 0.014630693 0.004806275 0.010895060 5 6 0.001848049 0.000151814 0.001436618 6 6 0.001848205 -0.000150242 0.001441416 7 1 0.001587101 -0.000476125 0.001052695 8 1 -0.000617714 0.000146407 -0.000275920 9 1 -0.000616994 -0.000146742 -0.000275592 10 1 0.001586911 0.000476433 0.001053245 11 1 -0.000853886 -0.000065384 0.000213956 12 1 0.000541585 0.000111043 -0.000987888 13 1 -0.000853022 0.000064784 0.000215079 14 1 0.000542386 -0.000110120 -0.000989260 15 6 -0.013966563 -0.000816503 -0.013862615 16 8 -0.002544673 0.000349309 0.000690895 17 6 -0.001693375 -0.000000091 0.000909570 18 6 -0.013967691 0.000814852 -0.013862487 19 1 -0.000171068 0.000129987 0.000108229 20 1 -0.000055060 0.000000179 0.000054410 21 1 -0.000169278 0.000000047 0.000147964 22 1 -0.000171885 -0.000130043 0.000107378 23 8 -0.002545874 -0.000352140 0.000696487 ------------------------------------------------------------------- Cartesian Forces: Max 0.014630693 RMS 0.004712838 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001395 at pt 34 Maximum DWI gradient std dev = 0.003066176 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 = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 1.80420 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.138367 -1.395508 0.377357 2 6 0 0.644572 -0.727287 1.440824 3 6 0 0.644279 0.727000 1.440903 4 6 0 1.137964 1.395511 0.377566 5 6 0 2.123661 0.771847 -0.571821 6 6 0 2.123638 -0.771438 -0.572209 7 1 0 0.960484 -2.460169 0.237681 8 1 0 0.103516 -1.232697 2.236598 9 1 0 0.102907 1.232113 2.236649 10 1 0 0.959748 2.460127 0.237974 11 1 0 1.998080 1.156452 -1.600674 12 1 0 3.129654 -1.126008 -0.250216 13 1 0 1.997511 -1.155531 -1.601191 14 1 0 3.129522 1.126218 -0.249111 15 6 0 -0.691398 0.675219 -1.063255 16 8 0 -1.720071 1.167191 -0.242463 17 6 0 -2.376796 -0.000137 0.329646 18 6 0 -0.691318 -0.675092 -1.063347 19 1 0 -0.208447 1.447178 -1.622669 20 1 0 -2.204040 -0.000214 1.413348 21 1 0 -3.423346 -0.000175 0.000266 22 1 0 -0.208245 -1.446928 -1.622827 23 8 0 -1.719934 -1.167300 -0.242643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349560 0.000000 3 C 2.424931 1.454288 0.000000 4 C 2.791019 2.424918 1.349561 0.000000 5 C 2.563039 2.913048 2.498327 1.503959 0.000000 6 C 1.503961 2.498377 2.913149 2.563064 1.543285 7 H 1.088419 2.133127 3.421370 3.862297 3.529051 8 H 2.134058 1.086940 2.183110 3.381355 3.998300 9 H 3.381351 2.183114 1.086938 2.134064 3.490386 10 H 3.862286 3.421373 2.133140 1.088418 2.204711 11 H 3.341289 3.825071 3.356843 2.170342 1.105545 12 H 2.105160 3.032198 3.531375 3.273988 2.171936 13 H 2.170338 3.356738 3.824852 3.340976 2.188676 14 H 3.273570 3.530770 3.031824 2.105125 1.114216 15 C 3.116298 3.165794 2.838577 2.437489 2.859266 16 O 3.888736 3.466127 2.935581 2.933416 3.878021 17 C 3.782289 3.300323 3.300078 3.782019 4.654322 18 C 2.437699 2.838697 3.165588 3.116071 3.203020 19 H 3.727583 3.852393 3.260563 2.411728 2.645578 20 H 3.767202 2.940066 2.939817 3.766947 4.823482 21 H 4.785225 4.376284 4.376048 4.784960 5.629617 22 H 2.411793 3.260542 3.852168 3.727373 3.386054 23 O 2.933661 2.935739 3.465862 3.888475 4.317623 6 7 8 9 10 6 C 0.000000 7 H 2.204691 0.000000 8 H 3.490423 2.497349 0.000000 9 H 3.998406 4.285353 2.464810 0.000000 10 H 3.529029 4.920296 4.285392 2.497378 0.000000 11 H 2.188667 4.187612 4.901231 4.280473 2.481598 12 H 1.114211 2.592938 3.918308 4.572354 4.219856 13 H 1.105549 2.481723 4.280397 4.900957 4.187178 14 H 2.171933 4.219462 4.571646 3.917986 2.593162 15 C 3.202869 3.775156 3.893721 3.439537 2.757784 16 O 4.317536 4.535818 3.902649 3.077898 3.013956 17 C 4.654262 4.147005 3.362680 3.362146 4.146544 18 C 2.859104 2.758192 3.439814 3.893353 3.774791 19 H 3.385904 4.482707 4.708821 3.877825 2.419243 20 H 4.823487 4.177055 2.742548 2.741981 4.176642 21 H 5.629531 5.032485 4.354199 4.353665 5.032008 22 H 2.645329 2.419519 3.877918 4.708463 4.482395 23 O 3.877933 3.014442 3.078292 3.902155 4.535406 11 12 13 14 15 11 H 0.000000 12 H 2.883369 0.000000 13 H 2.311983 1.762882 0.000000 14 H 1.762894 2.252226 2.883739 0.000000 15 C 2.784546 4.301847 3.297158 3.932641 0.000000 16 O 3.958472 5.364573 4.589291 4.849771 1.404957 17 C 4.919693 5.650205 4.919108 5.650060 2.288416 18 C 3.297898 3.932471 2.783863 4.301920 1.350311 19 H 2.225706 4.432587 3.411862 3.623771 1.068694 20 H 5.299059 5.699399 5.298607 5.699080 2.979574 21 H 5.769979 6.653725 5.769333 6.653648 3.008450 22 H 3.412616 3.623344 2.225026 4.432704 2.247235 23 O 4.589956 4.849769 3.957927 5.364466 2.264104 16 17 18 19 20 16 O 0.000000 17 C 1.456452 0.000000 18 C 2.264109 2.288413 0.000000 19 H 2.066004 3.256992 2.247228 0.000000 20 H 2.082971 1.097386 2.979566 3.910849 0.000000 21 H 2.079136 1.097159 3.008449 3.881279 1.866416 22 H 3.320337 3.256987 1.068694 2.894106 3.910823 23 O 2.334490 1.456452 1.404947 3.320325 2.082968 21 22 23 21 H 0.000000 22 H 3.881288 0.000000 23 O 2.079134 2.065987 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8979944 1.0444215 0.9652670 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.4458193928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000114 0.000000 0.000049 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.284936815275E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.69D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.35D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=2.97D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.62D-06 Max=5.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.20D-07 Max=8.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.73D-07 Max=1.68D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.71D-08 Max=2.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.85D-09 Max=4.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013600869 -0.004091211 0.010022851 2 6 0.000487829 -0.000893266 0.000256249 3 6 0.000491730 0.000891728 0.000259038 4 6 0.013604968 0.004094492 0.010029991 5 6 0.002086657 0.000135200 0.001467977 6 6 0.002086486 -0.000133475 0.001472463 7 1 0.001637029 -0.000449006 0.001095372 8 1 -0.000505640 0.000117067 -0.000232459 9 1 -0.000504972 -0.000117358 -0.000232164 10 1 0.001636924 0.000449349 0.001095957 11 1 -0.000830629 -0.000076904 0.000226477 12 1 0.000517579 0.000078854 -0.000970385 13 1 -0.000829863 0.000076382 0.000227536 14 1 0.000518350 -0.000077977 -0.000971637 15 6 -0.013035874 -0.000549780 -0.012754507 16 8 -0.002695430 0.000233951 0.000419378 17 6 -0.001657734 -0.000000038 0.000890659 18 6 -0.013036811 0.000548164 -0.012754262 19 1 -0.000331276 0.000091695 -0.000093975 20 1 -0.000039582 0.000000157 0.000051496 21 1 -0.000172396 0.000000024 0.000164415 22 1 -0.000331923 -0.000091789 -0.000094632 23 8 -0.002696291 -0.000236257 0.000424161 ------------------------------------------------------------------- Cartesian Forces: Max 0.013604968 RMS 0.004369447 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000800 at pt 34 Maximum DWI gradient std dev = 0.002548149 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 = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 2.06199 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.152379 -1.399520 0.387650 2 6 0 0.645099 -0.728137 1.441121 3 6 0 0.644809 0.727848 1.441202 4 6 0 1.151980 1.399526 0.387866 5 6 0 2.125964 0.771958 -0.570248 6 6 0 2.125941 -0.771547 -0.570632 7 1 0 0.981345 -2.465729 0.251663 8 1 0 0.097637 -1.231437 2.234031 9 1 0 0.097036 1.230849 2.234085 10 1 0 0.980608 2.465691 0.251964 11 1 0 1.987715 1.155518 -1.598098 12 1 0 3.136457 -1.125332 -0.262206 13 1 0 1.987154 -1.154603 -1.598602 14 1 0 3.136336 1.125553 -0.261116 15 6 0 -0.704859 0.674629 -1.076303 16 8 0 -1.722291 1.167347 -0.242230 17 6 0 -2.378543 -0.000137 0.330587 18 6 0 -0.704779 -0.674504 -1.076395 19 1 0 -0.213219 1.448428 -1.624953 20 1 0 -2.204411 -0.000212 1.413991 21 1 0 -3.425559 -0.000175 0.002466 22 1 0 -0.213026 -1.448179 -1.625118 23 8 0 -1.722155 -1.167458 -0.242407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348291 0.000000 3 C 2.427610 1.455986 0.000000 4 C 2.799046 2.427597 1.348291 0.000000 5 C 2.565298 2.913564 2.498338 1.503486 0.000000 6 C 1.503488 2.498385 2.913660 2.565323 1.543506 7 H 1.088369 2.132392 3.424499 3.871416 3.531049 8 H 2.133039 1.087075 2.183295 3.382593 3.998960 9 H 3.382589 2.183298 1.087073 2.133045 3.491620 10 H 3.871404 3.424500 2.132403 1.088368 2.203770 11 H 3.342035 3.819375 3.350170 2.168420 1.105761 12 H 2.105720 3.044002 3.541776 3.276531 2.171565 13 H 2.168416 3.350059 3.819151 3.341728 2.188245 14 H 3.276122 3.541192 3.043642 2.105685 1.114201 15 C 3.145566 3.182383 2.856968 2.473280 2.877347 16 O 3.905033 3.468582 2.937731 2.951671 3.882396 17 C 3.798544 3.302374 3.302133 3.798279 4.658134 18 C 2.473481 2.857084 3.182181 3.145348 3.218936 19 H 3.745162 3.856806 3.264469 2.432612 2.653638 20 H 3.778820 2.941142 2.940896 3.778566 4.825516 21 H 4.802504 4.378345 4.378113 4.802244 5.634145 22 H 2.432680 3.264453 3.856591 3.744966 3.393027 23 O 2.951909 2.937883 3.468320 3.904780 4.321671 6 7 8 9 10 6 C 0.000000 7 H 2.203751 0.000000 8 H 3.491654 2.496838 0.000000 9 H 3.999060 4.286804 2.462286 0.000000 10 H 3.531029 4.931420 4.286838 2.496865 0.000000 11 H 2.188235 4.189012 4.894401 4.273870 2.480634 12 H 1.114196 2.589447 3.934067 4.584881 4.219893 13 H 1.105765 2.480762 4.273786 4.894120 4.188586 14 H 2.171563 4.219506 4.584196 3.933758 2.589669 15 C 3.218782 3.803765 3.903255 3.451244 2.795173 16 O 4.321580 4.555526 3.898483 3.073454 3.039011 17 C 4.658073 4.168239 3.357181 3.356653 4.167779 18 C 2.877185 2.795575 3.451516 3.902891 3.803405 19 H 3.392869 4.502144 4.708510 3.877599 2.445989 20 H 4.825519 4.192711 2.736386 2.735823 4.192294 21 H 5.634058 5.055873 4.348425 4.347898 5.055397 22 H 2.653401 2.446270 3.877695 4.708160 4.501841 23 O 3.882309 3.039494 3.073838 3.897992 4.555118 11 12 13 14 15 11 H 0.000000 12 H 2.882099 0.000000 13 H 2.310121 1.762869 0.000000 14 H 1.762882 2.250885 2.882464 0.000000 15 C 2.784507 4.319528 3.296335 3.952549 0.000000 16 O 3.950021 5.372543 4.581614 4.858844 1.404855 17 C 4.911168 5.659743 4.910587 5.659609 2.288202 18 C 3.297071 3.952372 2.783828 4.319613 1.349134 19 H 2.220502 4.438655 3.408535 3.630954 1.068406 20 H 5.289831 5.709676 5.289381 5.709370 2.984230 21 H 5.762027 6.663038 5.761387 6.662972 3.003549 22 H 3.409285 3.630536 2.219838 4.438786 2.247090 23 O 4.582276 4.858835 3.949482 5.372447 2.263528 16 17 18 19 20 16 O 0.000000 17 C 1.456642 0.000000 18 C 2.263532 2.288199 0.000000 19 H 2.065969 3.257469 2.247085 0.000000 20 H 2.082954 1.097308 2.984223 3.911340 0.000000 21 H 2.079447 1.097226 3.003548 3.881503 1.866441 22 H 3.321331 3.257464 1.068406 2.896607 3.911318 23 O 2.334805 1.456641 1.404846 3.321322 2.082951 21 22 23 21 H 0.000000 22 H 3.881509 0.000000 23 O 2.079446 2.065954 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8904096 1.0384908 0.9608915 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.9935179615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000123 0.000000 0.000036 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.312279786270E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.13D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=5.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.44D-07 Max=7.65D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.64D-07 Max=1.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.62D-08 Max=2.16D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=3.76D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012532875 -0.003399885 0.009152998 2 6 0.000493281 -0.000657226 0.000308326 3 6 0.000496935 0.000655574 0.000310606 4 6 0.012536516 0.003402616 0.009159037 5 6 0.002243046 0.000111313 0.001454352 6 6 0.002242692 -0.000109502 0.001458518 7 1 0.001635638 -0.000406003 0.001100601 8 1 -0.000403126 0.000090512 -0.000191490 9 1 -0.000402500 -0.000090757 -0.000191227 10 1 0.001635601 0.000406364 0.001101194 11 1 -0.000786975 -0.000083175 0.000235212 12 1 0.000482147 0.000050197 -0.000927921 13 1 -0.000786298 0.000082728 0.000236191 14 1 0.000482864 -0.000049372 -0.000929054 15 6 -0.012061260 -0.000370827 -0.011583516 16 8 -0.002798861 0.000134752 0.000141194 17 6 -0.001597141 0.000000008 0.000863116 18 6 -0.012062124 0.000369281 -0.011583283 19 1 -0.000445497 0.000063234 -0.000243702 20 1 -0.000019508 0.000000137 0.000047422 21 1 -0.000172836 0.000000010 0.000180352 22 1 -0.000446008 -0.000063349 -0.000244207 23 8 -0.002799462 -0.000136630 0.000145282 ------------------------------------------------------------------- Cartesian Forces: Max 0.012536516 RMS 0.004014852 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000420 at pt 34 Maximum DWI gradient std dev = 0.002303270 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 = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 2.31979 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.166342 -1.403099 0.397805 2 6 0 0.645683 -0.728809 1.441503 3 6 0 0.645398 0.728518 1.441587 4 6 0 1.165947 1.403108 0.398027 5 6 0 2.128602 0.772048 -0.568575 6 6 0 2.128579 -0.771635 -0.568953 7 1 0 1.003654 -2.471192 0.266678 8 1 0 0.092606 -1.230399 2.231763 9 1 0 0.092014 1.229807 2.231820 10 1 0 1.002917 2.471158 0.266986 11 1 0 1.977166 1.154467 -1.595245 12 1 0 3.143337 -1.124961 -0.274497 13 1 0 1.976614 -1.153557 -1.595735 14 1 0 3.143226 1.125193 -0.273421 15 6 0 -0.718317 0.674190 -1.089101 16 8 0 -1.724776 1.167440 -0.242216 17 6 0 -2.380357 -0.000137 0.331574 18 6 0 -0.718238 -0.674067 -1.089192 19 1 0 -0.219765 1.449332 -1.629092 20 1 0 -2.204514 -0.000210 1.414625 21 1 0 -3.427951 -0.000174 0.005069 22 1 0 -0.219578 -1.449084 -1.629263 23 8 0 -1.724641 -1.167552 -0.242390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347242 0.000000 3 C 2.429949 1.457326 0.000000 4 C 2.806207 2.429936 1.347242 0.000000 5 C 2.567313 2.914109 2.498507 1.503084 0.000000 6 C 1.503086 2.498549 2.914199 2.567337 1.543683 7 H 1.088340 2.131726 3.427375 3.879922 3.532953 8 H 2.132167 1.087197 2.183417 3.383786 3.999620 9 H 3.383783 2.183421 1.087195 2.132173 3.492770 10 H 3.879908 3.427374 2.131737 1.088339 2.202795 11 H 3.342278 3.813320 3.343260 2.166341 1.105997 12 H 2.106623 3.056120 3.552468 3.279253 2.171362 13 H 2.166336 3.343143 3.813091 3.341977 2.187719 14 H 3.278853 3.551902 3.055773 2.106588 1.114132 15 C 3.174579 3.198884 2.875248 2.508649 2.895768 16 O 3.921206 3.471274 2.940335 2.970140 3.887334 17 C 3.814677 3.304516 3.304279 3.814418 4.662322 18 C 2.508843 2.875361 3.198686 3.174371 3.235242 19 H 3.763770 3.862882 3.270650 2.455921 2.664252 20 H 3.790078 2.941972 2.941729 3.789826 4.827562 21 H 4.819748 4.380496 4.380268 4.819493 5.639209 22 H 2.455991 3.270639 3.862674 3.763587 3.401828 23 O 2.970372 2.940481 3.471014 3.920960 4.326190 6 7 8 9 10 6 C 0.000000 7 H 2.202777 0.000000 8 H 3.492801 2.496224 0.000000 9 H 3.999712 4.288387 2.460206 0.000000 10 H 3.532933 4.942350 4.288419 2.496251 0.000000 11 H 2.187708 4.190451 4.887242 4.266837 2.480069 12 H 1.114127 2.585237 3.949610 4.597514 4.219796 13 H 1.106001 2.480199 4.266747 4.886954 4.190033 14 H 2.171360 4.219414 4.596852 3.949313 2.585457 15 C 3.235085 3.833633 3.913207 3.463215 2.833851 16 O 4.326097 4.576346 3.895264 3.070093 3.065825 17 C 4.662259 4.190687 3.352582 3.352062 4.190229 18 C 2.895606 2.834247 3.463483 3.912847 3.833280 19 H 3.401662 4.523406 4.710067 3.879696 2.476731 20 H 4.827564 4.209023 2.730904 2.730346 4.208604 21 H 5.639120 5.080698 4.343494 4.342975 5.080224 22 H 2.664025 2.477013 3.879794 4.709725 4.523113 23 O 3.887247 3.066304 3.070467 3.894776 4.575942 11 12 13 14 15 11 H 0.000000 12 H 2.880993 0.000000 13 H 2.308024 1.762875 0.000000 14 H 1.762887 2.250155 2.881354 0.000000 15 C 2.784327 4.337384 3.295450 3.972437 0.000000 16 O 3.941476 5.380955 4.573765 4.868286 1.404802 17 C 4.902423 5.669546 4.901846 5.669423 2.288102 18 C 3.296184 3.972254 2.783653 4.337479 1.348257 19 H 2.216889 4.446613 3.405910 3.640415 1.068171 20 H 5.280061 5.719940 5.279612 5.719647 2.988685 21 H 5.754085 6.672716 5.753450 6.672659 2.999015 22 H 3.406657 3.640006 2.216240 4.446758 2.246956 23 O 4.574424 4.868270 3.940942 5.380871 2.263100 16 17 18 19 20 16 O 0.000000 17 C 1.456797 0.000000 18 C 2.263102 2.288099 0.000000 19 H 2.065901 3.257811 2.246951 0.000000 20 H 2.082949 1.097234 2.988679 3.912112 0.000000 21 H 2.079730 1.097296 2.999014 3.881239 1.866453 22 H 3.322005 3.257805 1.068172 2.898416 3.912092 23 O 2.334992 1.456796 1.404794 3.321999 2.082946 21 22 23 21 H 0.000000 22 H 3.881242 0.000000 23 O 2.079729 2.065888 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8830728 1.0323835 0.9564292 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.5337471486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000134 0.000000 0.000029 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.337488375994E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.93D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.61D-05 Max=2.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=4.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.79D-07 Max=6.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.55D-07 Max=1.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.49D-08 Max=1.96D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.42D-09 Max=3.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011474106 -0.002766376 0.008307126 2 6 0.000520542 -0.000483900 0.000341245 3 6 0.000523949 0.000482222 0.000343096 4 6 0.011477298 0.002768623 0.008312166 5 6 0.002329911 0.000085763 0.001408814 6 6 0.002329479 -0.000083926 0.001412651 7 1 0.001592791 -0.000353459 0.001075887 8 1 -0.000313441 0.000067741 -0.000154750 9 1 -0.000312855 -0.000067944 -0.000154510 10 1 0.001592811 0.000353817 0.001076470 11 1 -0.000728831 -0.000084628 0.000240231 12 1 0.000441083 0.000027420 -0.000868296 13 1 -0.000728233 0.000084248 0.000241123 14 1 0.000441731 -0.000026655 -0.000869313 15 6 -0.011086230 -0.000251167 -0.010418069 16 8 -0.002869829 0.000057597 -0.000127878 17 6 -0.001518695 0.000000039 0.000830678 18 6 -0.011087043 0.000249710 -0.010417902 19 1 -0.000520103 0.000043070 -0.000346103 20 1 0.000003497 0.000000120 0.000042574 21 1 -0.000171169 0.000000000 0.000195641 22 1 -0.000520515 -0.000043190 -0.000346493 23 8 -0.002870255 -0.000059124 -0.000124387 ------------------------------------------------------------------- Cartesian Forces: Max 0.011477298 RMS 0.003665881 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000173 at pt 34 Maximum DWI gradient std dev = 0.002270308 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 = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 2.57759 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.180264 -1.406247 0.407832 2 6 0 0.646363 -0.729341 1.441966 3 6 0 0.646082 0.729047 1.442052 4 6 0 1.179872 1.406259 0.408060 5 6 0 2.131555 0.772113 -0.566816 6 6 0 2.131531 -0.771697 -0.567190 7 1 0 1.027106 -2.476433 0.282505 8 1 0 0.088380 -1.229566 2.229785 9 1 0 0.087796 1.228972 2.229846 10 1 0 1.026369 2.476404 0.282822 11 1 0 1.966590 1.153341 -1.592112 12 1 0 3.150239 -1.124856 -0.286927 13 1 0 1.966046 -1.152436 -1.592588 14 1 0 3.150138 1.125100 -0.285865 15 6 0 -0.731778 0.673859 -1.101623 16 8 0 -1.727546 1.167478 -0.242449 17 6 0 -2.382231 -0.000137 0.332609 18 6 0 -0.731701 -0.673737 -1.101714 19 1 0 -0.227839 1.449974 -1.634798 20 1 0 -2.204266 -0.000209 1.415244 21 1 0 -3.430529 -0.000175 0.008136 22 1 0 -0.227657 -1.449727 -1.634973 23 8 0 -1.727410 -1.167592 -0.242620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346361 0.000000 3 C 2.431963 1.458388 0.000000 4 C 2.812506 2.431950 1.346361 0.000000 5 C 2.569074 2.914681 2.498807 1.502739 0.000000 6 C 1.502741 2.498845 2.914764 2.569098 1.543810 7 H 1.088330 2.131114 3.429990 3.887724 3.534713 8 H 2.131417 1.087304 2.183512 3.384910 4.000282 9 H 3.384908 2.183515 1.087302 2.131423 3.493850 10 H 3.887711 3.429988 2.131124 1.088328 2.201802 11 H 3.342091 3.806983 3.336153 2.164158 1.106246 12 H 2.107764 3.068370 3.563303 3.282057 2.171300 13 H 2.164152 3.336030 3.806748 3.341794 2.187119 14 H 3.281666 3.562757 3.068036 2.107730 1.114022 15 C 3.203311 3.215290 2.893411 2.543612 2.914506 16 O 3.937294 3.474280 2.943446 2.988856 3.892837 17 C 3.830688 3.306780 3.306547 3.830434 4.666861 18 C 2.543798 2.893521 3.215095 3.203110 3.251896 19 H 3.783264 3.870416 3.278792 2.481296 2.677091 20 H 3.800903 2.942521 2.942281 3.800653 4.829532 21 H 4.836962 4.382762 4.382538 4.836713 5.644800 22 H 2.481368 3.278784 3.870215 3.783092 3.412245 23 O 2.989082 2.943586 3.474022 3.937053 4.331185 6 7 8 9 10 6 C 0.000000 7 H 2.201785 0.000000 8 H 3.493878 2.495553 0.000000 9 H 4.000367 4.290042 2.458538 0.000000 10 H 3.534695 4.952837 4.290071 2.495577 0.000000 11 H 2.187108 4.191906 4.879838 4.259454 2.479897 12 H 1.114017 2.580446 3.964818 4.610120 4.219539 13 H 1.106249 2.480030 4.259356 4.879542 4.191496 14 H 2.171300 4.219163 4.609480 3.964533 2.580663 15 C 3.251736 3.864430 3.923514 3.475419 2.873489 16 O 4.331089 4.598018 3.892987 3.067816 3.094066 17 C 4.666796 4.214039 3.348834 3.348321 4.213584 18 C 2.914345 2.873878 3.475682 3.923158 3.864084 19 H 3.412072 4.546163 4.713272 3.883804 2.510750 20 H 4.829531 4.225701 2.725990 2.725438 4.225280 21 H 5.644710 5.106627 4.339337 4.338826 5.106156 22 H 2.676874 2.511031 3.883904 4.712936 4.545881 23 O 3.892750 3.094541 3.068179 3.892503 4.597619 11 12 13 14 15 11 H 0.000000 12 H 2.880054 0.000000 13 H 2.305777 1.762902 0.000000 14 H 1.762913 2.249956 2.880411 0.000000 15 C 2.784183 4.355360 3.294641 3.992286 0.000000 16 O 3.932992 5.389764 4.565906 4.878061 1.404774 17 C 4.893598 5.679528 4.893025 5.679416 2.288075 18 C 3.295372 3.992097 2.783514 4.355467 1.347596 19 H 2.214798 4.456222 3.404035 3.651833 1.067982 20 H 5.269810 5.730003 5.269363 5.729723 2.992858 21 H 5.746328 6.682699 5.745698 6.682653 2.994852 22 H 3.404779 3.651431 2.214162 4.456380 2.246824 23 O 4.566562 4.878037 3.932463 5.389692 2.262765 16 17 18 19 20 16 O 0.000000 17 C 1.456925 0.000000 18 C 2.262767 2.288071 0.000000 19 H 2.065807 3.258054 2.246820 0.000000 20 H 2.082955 1.097164 2.992852 3.913061 0.000000 21 H 2.079989 1.097366 2.994850 3.880642 1.866460 22 H 3.322431 3.258048 1.067982 2.899701 3.913043 23 O 2.335069 1.456924 1.404768 3.322427 2.082951 21 22 23 21 H 0.000000 22 H 3.880644 0.000000 23 O 2.079989 2.065794 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8760100 1.0261122 0.9518807 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.0685409540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000145 0.000000 0.000028 Rot= 1.000000 0.000000 -0.000083 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) = -0.360584090874E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.75D-05 Max=1.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.54D-05 Max=2.48D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=4.34D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.22D-07 Max=6.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.47D-07 Max=1.30D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.36D-08 Max=1.99D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.18D-09 Max=3.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010451900 -0.002209060 0.007501251 2 6 0.000567610 -0.000357183 0.000363989 3 6 0.000570757 0.000355545 0.000365493 4 6 0.010454673 0.002210897 0.007505421 5 6 0.002361199 0.000062475 0.001343755 6 6 0.002360760 -0.000060670 0.001347258 7 1 0.001518446 -0.000296912 0.001028676 8 1 -0.000237238 0.000049113 -0.000122945 9 1 -0.000236692 -0.000049277 -0.000122725 10 1 0.001518508 0.000297252 0.001029233 11 1 -0.000661486 -0.000082176 0.000241747 12 1 0.000398440 0.000010987 -0.000797925 13 1 -0.000660958 0.000081852 0.000242546 14 1 0.000399014 -0.000010288 -0.000798833 15 6 -0.010136465 -0.000170835 -0.009299496 16 8 -0.002918366 0.000003202 -0.000377612 17 6 -0.001428323 0.000000055 0.000796030 18 6 -0.010137233 0.000169480 -0.009299408 19 1 -0.000562785 0.000029216 -0.000409418 20 1 0.000027867 0.000000104 0.000037243 21 1 -0.000167828 -0.000000004 0.000210084 22 1 -0.000563121 -0.000029333 -0.000409720 23 8 -0.002918678 -0.000004441 -0.000374645 ------------------------------------------------------------------- Cartesian Forces: Max 0.010454673 RMS 0.003332043 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 33 Maximum DWI gradient std dev = 0.002385890 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 2.83540 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.194153 -1.408980 0.417738 2 6 0 0.647183 -0.729763 1.442511 3 6 0 0.646906 0.729467 1.442599 4 6 0 1.193765 1.408994 0.417971 5 6 0 2.134808 0.772153 -0.564982 6 6 0 2.134783 -0.771735 -0.565352 7 1 0 1.051407 -2.481353 0.298939 8 1 0 0.084912 -1.228918 2.228083 9 1 0 0.084338 1.228321 2.228147 10 1 0 1.050671 2.481330 0.299266 11 1 0 1.956133 1.152181 -1.588700 12 1 0 3.157130 -1.124967 -0.299351 13 1 0 1.955597 -1.151281 -1.589163 14 1 0 3.157038 1.125221 -0.298303 15 6 0 -0.745249 0.673606 -1.113855 16 8 0 -1.730626 1.167473 -0.242953 17 6 0 -2.384156 -0.000137 0.333697 18 6 0 -0.745172 -0.673486 -1.113947 19 1 0 -0.237231 1.450421 -1.641808 20 1 0 -2.203587 -0.000207 1.415837 21 1 0 -3.433296 -0.000175 0.011731 22 1 0 -0.237054 -1.450177 -1.641988 23 8 0 -1.730491 -1.167588 -0.243121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345612 0.000000 3 C 2.433675 1.459230 0.000000 4 C 2.817974 2.433663 1.345612 0.000000 5 C 2.570585 2.915271 2.499211 1.502440 0.000000 6 C 1.502442 2.499246 2.915348 2.570607 1.543888 7 H 1.088335 2.130545 3.432338 3.894770 3.536300 8 H 2.130772 1.087395 2.183597 3.385948 4.000946 9 H 3.385946 2.183601 1.087394 2.130776 3.494866 10 H 3.894757 3.432336 2.130554 1.088334 2.200810 11 H 3.341549 3.800434 3.328894 2.161918 1.106501 12 H 2.109066 3.080601 3.574148 3.284861 2.171351 13 H 2.161911 3.328765 3.800193 3.341255 2.186472 14 H 3.284480 3.573622 3.080279 2.109033 1.113881 15 C 3.231751 3.231613 2.911473 2.578190 2.933547 16 O 3.953347 3.477682 2.947134 3.007859 3.898918 17 C 3.846582 3.309205 3.308977 3.846332 4.671733 18 C 2.578369 2.911580 3.231422 3.231559 3.268871 19 H 3.803519 3.879228 3.288622 2.508417 2.691871 20 H 3.811230 2.942763 2.942525 3.810981 4.831340 21 H 4.854159 4.385173 4.384953 4.853914 5.650917 22 H 2.508489 3.288618 3.879035 3.803359 3.424094 23 O 3.008080 2.947267 3.477426 3.953112 4.336672 6 7 8 9 10 6 C 0.000000 7 H 2.200794 0.000000 8 H 3.494892 2.494855 0.000000 9 H 4.001024 4.291707 2.457240 0.000000 10 H 3.536283 4.962683 4.291733 2.494878 0.000000 11 H 2.186461 4.193361 4.872262 4.251793 2.480104 12 H 1.113876 2.575228 3.979604 4.622582 4.219109 13 H 1.106504 2.480238 4.251689 4.871958 4.192960 14 H 2.171351 4.218739 4.621965 3.979330 2.575442 15 C 3.268708 3.895860 3.934123 3.487822 2.913779 16 O 4.336572 4.620313 3.891644 3.066616 3.123433 17 C 4.671666 4.238011 3.345878 3.345372 4.237559 18 C 2.933386 2.914160 3.488081 3.933771 3.895522 19 H 3.423914 4.570113 4.717912 3.889639 2.547397 20 H 4.831337 4.242467 2.721526 2.720979 4.242046 21 H 5.650826 5.133352 4.335876 4.335372 5.132885 22 H 2.691662 2.547677 3.889739 4.717583 4.569841 23 O 3.898830 3.123902 3.066970 3.891164 4.619919 11 12 13 14 15 11 H 0.000000 12 H 2.879273 0.000000 13 H 2.303461 1.762949 0.000000 14 H 1.762960 2.250188 2.879625 0.000000 15 C 2.784236 4.373424 3.294040 4.012097 0.000000 16 O 3.924724 5.398946 4.558195 4.888160 1.404758 17 C 4.884829 5.689626 4.884259 5.689525 2.288090 18 C 3.294768 4.011902 2.783572 4.373542 1.347092 19 H 2.214184 4.467269 3.402957 3.664945 1.067829 20 H 5.259135 5.739707 5.258688 5.739439 2.996684 21 H 5.738924 6.692954 5.738299 6.692917 2.991074 22 H 3.403700 3.664549 2.213560 4.467441 2.246695 23 O 4.558849 4.888130 3.924199 5.398885 2.262493 16 17 18 19 20 16 O 0.000000 17 C 1.457032 0.000000 18 C 2.262494 2.288087 0.000000 19 H 2.065692 3.258225 2.246692 0.000000 20 H 2.082967 1.097101 2.996679 3.914086 0.000000 21 H 2.080229 1.097432 2.991071 3.879852 1.866467 22 H 3.322672 3.258219 1.067829 2.900598 3.914071 23 O 2.335062 1.457031 1.404752 3.322668 2.082964 21 22 23 21 H 0.000000 22 H 3.879852 0.000000 23 O 2.080228 2.065681 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8692314 1.0196838 0.9472411 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.5990475160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000157 0.000000 0.000031 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.381634547938E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.60D-05 Max=1.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.47D-05 Max=2.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=3.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.71D-07 Max=5.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.39D-07 Max=1.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.25D-08 Max=1.97D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009479363 -0.001733700 0.006742813 2 6 0.000631746 -0.000264659 0.000381798 3 6 0.000634620 0.000263118 0.000383031 4 6 0.009481752 0.001735199 0.006746243 5 6 0.002349986 0.000043546 0.001269633 6 6 0.002349585 -0.000041826 0.001272800 7 1 0.001421819 -0.000240770 0.000965619 8 1 -0.000173579 0.000034530 -0.000095999 9 1 -0.000173073 -0.000034662 -0.000095796 10 1 0.001421909 0.000241084 0.000966139 11 1 -0.000589355 -0.000076963 0.000240075 12 1 0.000356848 0.000000180 -0.000721768 13 1 -0.000588890 0.000076688 0.000240781 14 1 0.000357345 0.000000451 -0.000722574 15 6 -0.009227313 -0.000116520 -0.008251258 16 8 -0.002950270 -0.000030956 -0.000601937 17 6 -0.001330985 0.000000064 0.000761017 18 6 -0.009228033 0.000115271 -0.008251234 19 1 -0.000580900 0.000019833 -0.000442380 20 1 0.000052245 0.000000091 0.000031636 21 1 -0.000163131 -0.000000007 0.000223419 22 1 -0.000581178 -0.000019944 -0.000442617 23 8 -0.002950512 0.000029953 -0.000599438 ------------------------------------------------------------------- Cartesian Forces: Max 0.009481752 RMS 0.003018346 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 69 Maximum DWI gradient std dev = 0.002591563 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 3.09322 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.208010 -1.411321 0.427523 2 6 0 0.648192 -0.730097 1.443145 3 6 0 0.647920 0.729799 1.443234 4 6 0 1.207626 1.411338 0.427762 5 6 0 2.138351 0.772171 -0.563075 6 6 0 2.138326 -0.771751 -0.563440 7 1 0 1.076283 -2.485880 0.315792 8 1 0 0.082163 -1.228428 2.226645 9 1 0 0.081597 1.227829 2.226712 10 1 0 1.075549 2.485863 0.316127 11 1 0 1.945928 1.151021 -1.585013 12 1 0 3.163996 -1.125242 -0.311637 13 1 0 1.945401 -1.150125 -1.585463 14 1 0 3.163914 1.125508 -0.310602 15 6 0 -0.758733 0.673412 -1.125792 16 8 0 -1.734050 1.167439 -0.243751 17 6 0 -2.386126 -0.000137 0.334844 18 6 0 -0.758658 -0.673294 -1.125884 19 1 0 -0.247763 1.450727 -1.649897 20 1 0 -2.202400 -0.000205 1.416396 21 1 0 -3.436260 -0.000175 0.015921 22 1 0 -0.247592 -1.450484 -1.650081 23 8 0 -1.733915 -1.167555 -0.243916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344972 0.000000 3 C 2.435111 1.459896 0.000000 4 C 2.822659 2.435100 1.344972 0.000000 5 C 2.571858 2.915870 2.499691 1.502179 0.000000 6 C 1.502180 2.499723 2.915940 2.571879 1.543922 7 H 1.088353 2.130014 3.434416 3.901038 3.537696 8 H 2.130216 1.087472 2.183682 3.386888 4.001605 9 H 3.386887 2.183686 1.087471 2.130220 3.495822 10 H 3.901025 3.434414 2.130022 1.088352 2.199837 11 H 3.340721 3.793739 3.321526 2.159657 1.106757 12 H 2.110469 3.092680 3.584884 3.287603 2.171484 13 H 2.159648 3.321391 3.793491 3.340430 2.185801 14 H 3.287232 3.584376 3.092370 2.110437 1.113718 15 C 3.259905 3.247878 2.929462 2.612400 2.952881 16 O 3.969424 3.481571 2.951478 3.027188 3.905598 17 C 3.862363 3.311837 3.311612 3.862117 4.676924 18 C 2.612574 2.929567 3.247691 3.259720 3.286150 19 H 3.824430 3.889169 3.299915 2.537001 2.708351 20 H 3.820997 2.942675 2.942440 3.820750 4.832907 21 H 4.871344 4.387767 4.387551 4.871104 5.657565 22 H 2.537075 3.299914 3.888981 3.824279 3.437223 23 O 3.027404 2.951606 3.481316 3.969193 4.342677 6 7 8 9 10 6 C 0.000000 7 H 2.199823 0.000000 8 H 3.495845 2.494157 0.000000 9 H 4.001675 4.293327 2.456257 0.000000 10 H 3.537680 4.971743 4.293349 2.494178 0.000000 11 H 2.185790 4.194805 4.864579 4.243922 2.480665 12 H 1.113714 2.569736 3.993897 4.634797 4.218504 13 H 1.106760 2.480802 4.243813 4.864268 4.194412 14 H 2.171485 4.218139 4.634202 3.993634 2.569946 15 C 3.285984 3.927668 3.944989 3.500403 2.954438 16 O 4.342574 4.643037 3.891229 3.066498 3.153656 17 C 4.676855 4.262342 3.343660 3.343161 4.261894 18 C 2.952720 2.954811 3.500657 3.944641 3.927337 19 H 3.437036 4.594987 4.723801 3.896955 2.586100 20 H 4.832902 4.259069 2.717400 2.716859 4.258647 21 H 5.657473 5.160591 4.333036 4.332540 5.160128 22 H 2.708149 2.586377 3.897056 4.723479 4.594725 23 O 3.905510 3.154119 3.066841 3.890752 4.642649 11 12 13 14 15 11 H 0.000000 12 H 2.878636 0.000000 13 H 2.301145 1.763016 0.000000 14 H 1.763026 2.250751 2.878984 0.000000 15 C 2.784634 4.391561 3.293770 4.031884 0.000000 16 O 3.916822 5.408497 4.550785 4.898599 1.404742 17 C 4.876240 5.699795 4.875672 5.699704 2.288129 18 C 3.294497 4.031683 2.783974 4.391690 1.346705 19 H 2.215021 4.479582 3.402726 3.679541 1.067705 20 H 5.248086 5.748914 5.247640 5.748659 3.000109 21 H 5.732032 6.703466 5.731412 6.703438 2.987705 22 H 3.403467 3.679150 2.214409 4.479767 2.246570 23 O 4.551437 4.898562 3.916301 5.408448 2.262265 16 17 18 19 20 16 O 0.000000 17 C 1.457124 0.000000 18 C 2.262265 2.288126 0.000000 19 H 2.065562 3.258343 2.246567 0.000000 20 H 2.082986 1.097046 3.000104 3.915094 0.000000 21 H 2.080450 1.097494 2.987702 3.878992 1.866478 22 H 3.322776 3.258338 1.067706 2.901211 3.915082 23 O 2.334993 1.457123 1.404737 3.322773 2.082983 21 22 23 21 H 0.000000 22 H 3.878991 0.000000 23 O 2.080450 2.065552 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8627364 1.0131014 0.9425018 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.1257566180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000170 0.000000 0.000039 Rot= 1.000000 0.000000 -0.000094 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.400736295350E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.47D-05 Max=1.31D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.42D-05 Max=2.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=3.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.27D-07 Max=5.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.31D-07 Max=1.22D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.14D-08 Max=1.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.88D-09 Max=3.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008561892 -0.001338413 0.006034248 2 6 0.000709344 -0.000197097 0.000397709 3 6 0.000711936 0.000195693 0.000398730 4 6 0.008563940 0.001339640 0.006037062 5 6 0.002307574 0.000029588 0.001194334 6 6 0.002307239 -0.000027990 0.001197165 7 1 0.001310917 -0.000188223 0.000892281 8 1 -0.000120754 0.000023545 -0.000073324 9 1 -0.000120290 -0.000023650 -0.000073134 10 1 0.001311024 0.000188503 0.000892755 11 1 -0.000515883 -0.000070125 0.000235559 12 1 0.000317825 -0.000006223 -0.000643507 13 1 -0.000515473 0.000069890 0.000236176 14 1 0.000318249 0.000006784 -0.000644219 15 6 -0.008367977 -0.000079520 -0.007285404 16 8 -0.002968212 -0.000048966 -0.000797581 17 6 -0.001230755 0.000000066 0.000726716 18 6 -0.008368640 0.000078379 -0.007285426 19 1 -0.000580765 0.000013478 -0.000452832 20 1 0.000075524 0.000000079 0.000025868 21 1 -0.000157294 -0.000000009 0.000235340 22 1 -0.000580999 -0.000013582 -0.000453018 23 8 -0.002968422 0.000048152 -0.000795496 ------------------------------------------------------------------- Cartesian Forces: Max 0.008563940 RMS 0.002727122 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000152 at pt 68 Maximum DWI gradient std dev = 0.002844276 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 = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 3.35103 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.221832 -1.413301 0.437183 2 6 0 0.649445 -0.730361 1.443878 3 6 0 0.649177 0.730061 1.443969 4 6 0 1.221450 1.413320 0.437427 5 6 0 2.142182 0.772171 -0.561088 6 6 0 2.142156 -0.771748 -0.561448 7 1 0 1.101479 -2.489967 0.332885 8 1 0 0.080105 -1.228069 2.225461 9 1 0 0.079548 1.227468 2.225532 10 1 0 1.100746 2.489955 0.333229 11 1 0 1.936104 1.149886 -1.581055 12 1 0 3.170836 -1.125639 -0.323661 13 1 0 1.935584 -1.148994 -1.581493 14 1 0 3.170763 1.125915 -0.322639 15 6 0 -0.772236 0.673261 -1.137433 16 8 0 -1.737851 1.167385 -0.244864 17 6 0 -2.388136 -0.000137 0.336056 18 6 0 -0.772162 -0.673145 -1.137525 19 1 0 -0.259288 1.450927 -1.658874 20 1 0 -2.200633 -0.000204 1.416913 21 1 0 -3.439427 -0.000175 0.020778 22 1 0 -0.259121 -1.450687 -1.659061 23 8 0 -1.737716 -1.167501 -0.245027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344421 0.000000 3 C 2.436299 1.460422 0.000000 4 C 2.826622 2.436289 1.344421 0.000000 5 C 2.572912 2.916462 2.500218 1.501949 0.000000 6 C 1.501950 2.500247 2.916525 2.572931 1.543918 7 H 1.088381 2.129520 3.436229 3.906530 3.538897 8 H 2.129739 1.087536 2.183769 3.387724 4.002246 9 H 3.387723 2.183772 1.087535 2.129743 3.496713 10 H 3.906518 3.436226 2.129527 1.088379 2.198903 11 H 3.339671 3.786957 3.314092 2.157404 1.107010 12 H 2.111931 3.104489 3.595400 3.290238 2.171677 13 H 2.157395 3.313951 3.786702 3.339383 2.185128 14 H 3.289876 3.594911 3.104190 2.111899 1.113540 15 C 3.287776 3.264123 2.947419 2.646253 2.972505 16 O 3.985580 3.486040 2.956571 3.046879 3.912907 17 C 3.878031 3.314724 3.314503 3.877789 4.682425 18 C 2.646422 2.947521 3.263939 3.287598 3.303727 19 H 3.845904 3.900114 3.312490 2.566803 2.726335 20 H 3.830141 2.942245 2.942013 3.829896 4.834159 21 H 4.888523 4.390588 4.390376 4.888286 5.664754 22 H 2.566878 3.312491 3.899931 3.845762 3.451506 23 O 3.047089 2.956693 3.485787 3.985355 4.349233 6 7 8 9 10 6 C 0.000000 7 H 2.198890 0.000000 8 H 3.496734 2.493479 0.000000 9 H 4.002309 4.294856 2.455538 0.000000 10 H 3.538882 4.979923 4.294876 2.493497 0.000000 11 H 2.185116 4.196224 4.856848 4.235909 2.481550 12 H 1.113536 2.564114 4.007634 4.646672 4.217736 13 H 1.107013 2.481689 4.235794 4.856530 4.195839 14 H 2.171678 4.217375 4.646097 4.007380 2.564320 15 C 3.303558 3.959628 3.956084 3.513149 2.995211 16 O 4.349128 4.666027 3.891744 3.067476 3.184497 17 C 4.682354 4.286803 3.342138 3.341646 4.286358 18 C 2.972345 2.995576 3.513399 3.955742 3.959306 19 H 3.451313 4.620545 4.730779 3.905554 2.626357 20 H 4.834151 4.275276 2.713517 2.712982 4.274853 21 H 5.664661 5.188092 4.330757 4.330270 5.187634 22 H 2.726141 2.626630 3.905656 4.730463 4.620294 23 O 3.912819 3.184953 3.067809 3.891271 4.665645 11 12 13 14 15 11 H 0.000000 12 H 2.878127 0.000000 13 H 2.298881 1.763103 0.000000 14 H 1.763113 2.251554 2.878471 0.000000 15 C 2.785512 4.409771 3.293948 4.051669 0.000000 16 O 3.909432 5.418429 4.543821 4.909405 1.404724 17 C 4.867948 5.710004 4.867383 5.709923 2.288179 18 C 3.294672 4.051463 2.784856 4.409910 1.346406 19 H 2.217302 4.493021 3.403387 3.695457 1.067605 20 H 5.236708 5.757507 5.236263 5.757263 3.003091 21 H 5.725805 6.714230 5.725190 6.714210 2.984774 22 H 3.404126 3.695071 2.216701 4.493217 2.246450 23 O 4.544470 4.909360 3.908915 5.418390 2.262067 16 17 18 19 20 16 O 0.000000 17 C 1.457204 0.000000 18 C 2.262067 2.288176 0.000000 19 H 2.065422 3.258423 2.246448 0.000000 20 H 2.083011 1.097000 3.003087 3.916002 0.000000 21 H 2.080654 1.097549 2.984771 3.878171 1.866494 22 H 3.322784 3.258419 1.067606 2.901614 3.915991 23 O 2.334886 1.457204 1.404719 3.322782 2.083007 21 22 23 21 H 0.000000 22 H 3.878169 0.000000 23 O 2.080654 2.065413 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8565176 1.0063654 0.9376521 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.6486932557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000182 0.000000 0.000050 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.418003908851E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.35D-05 Max=1.29D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=2.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.29D-06 Max=3.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.88D-07 Max=5.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-07 Max=1.16D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.06D-08 Max=1.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.82D-09 Max=3.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007701106 -0.001016963 0.005375426 2 6 0.000796005 -0.000147720 0.000413581 3 6 0.000798314 0.000146479 0.000414445 4 6 0.007702848 0.001017975 0.005377731 5 6 0.002243177 0.000020181 0.001122937 6 6 0.002242920 -0.000018733 0.001125437 7 1 0.001192334 -0.000141332 0.000813110 8 1 -0.000076841 0.000015602 -0.000054107 9 1 -0.000076421 -0.000015684 -0.000053930 10 1 0.001192451 0.000141577 0.000813534 11 1 -0.000443605 -0.000062609 0.000228545 12 1 0.000282213 -0.000009500 -0.000565772 13 1 -0.000443242 0.000062406 0.000229078 14 1 0.000282569 0.000009993 -0.000566398 15 6 -0.007563842 -0.000054182 -0.006406869 16 8 -0.002972860 -0.000055257 -0.000963026 17 6 -0.001130860 0.000000063 0.000693513 18 6 -0.007564441 0.000053147 -0.006406917 19 1 -0.000567470 0.000009125 -0.000447180 20 1 0.000096836 0.000000068 0.000019981 21 1 -0.000150455 -0.000000009 0.000245518 22 1 -0.000567670 -0.000009220 -0.000447327 23 8 -0.002973066 0.000054595 -0.000961309 ------------------------------------------------------------------- Cartesian Forces: Max 0.007702848 RMS 0.002459150 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003112462 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 3.60884 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235604 -1.414955 0.446706 2 6 0 0.651001 -0.730568 1.444727 3 6 0 0.650737 0.730266 1.444820 4 6 0 1.235226 1.414975 0.446953 5 6 0 2.146299 0.772156 -0.559010 6 6 0 2.146273 -0.771731 -0.559367 7 1 0 1.126756 -2.493590 0.350050 8 1 0 0.078733 -1.227815 2.224535 9 1 0 0.078185 1.227212 2.224610 10 1 0 1.126025 2.493584 0.350403 11 1 0 1.926780 1.148796 -1.576836 12 1 0 3.177656 -1.126119 -0.335303 13 1 0 1.926267 -1.147907 -1.577262 14 1 0 3.177591 1.126406 -0.334293 15 6 0 -0.785761 0.673144 -1.148780 16 8 0 -1.742066 1.167321 -0.246312 17 6 0 -2.390180 -0.000137 0.337339 18 6 0 -0.785688 -0.673030 -1.148872 19 1 0 -0.271680 1.451051 -1.668577 20 1 0 -2.198219 -0.000203 1.417378 21 1 0 -3.442802 -0.000175 0.026369 22 1 0 -0.271517 -1.450812 -1.668768 23 8 0 -1.741932 -1.167439 -0.246473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343946 0.000000 3 C 2.437268 1.460835 0.000000 4 C 2.829930 2.437258 1.343946 0.000000 5 C 2.573769 2.917029 2.500759 1.501743 0.000000 6 C 1.501745 2.500784 2.917085 2.573785 1.543887 7 H 1.088414 2.129063 3.437785 3.911271 3.539909 8 H 2.129331 1.087587 2.183856 3.388453 4.002854 9 H 3.388452 2.183859 1.087586 2.129334 3.497530 10 H 3.911260 3.437783 2.129069 1.088413 2.198023 11 H 3.338452 3.780141 3.306638 2.155185 1.107255 12 H 2.113416 3.115918 3.605595 3.292737 2.171909 13 H 2.155174 3.306492 3.779879 3.338166 2.184466 14 H 3.292383 3.605124 3.115631 2.113386 1.113353 15 C 3.315366 3.280393 2.965392 2.679751 2.992425 16 O 4.001868 3.491185 2.962507 3.066956 3.920882 17 C 3.893582 3.317924 3.317707 3.893343 4.688232 18 C 2.679915 2.965492 3.280212 3.315195 3.321603 19 H 3.867857 3.911965 3.326203 2.597602 2.745662 20 H 3.838603 2.941469 2.941240 3.838359 4.835027 21 H 4.905688 4.393682 4.393474 4.905455 5.672496 22 H 2.597678 3.326205 3.911787 3.867724 3.466840 23 O 3.067162 2.962624 3.490934 4.001646 4.356380 6 7 8 9 10 6 C 0.000000 7 H 2.198011 0.000000 8 H 3.497548 2.492837 0.000000 9 H 4.002910 4.296260 2.455027 0.000000 10 H 3.539896 4.987174 4.296278 2.492853 0.000000 11 H 2.184455 4.197607 4.849121 4.227818 2.482723 12 H 1.113349 2.558491 4.020751 4.658115 4.216826 13 H 1.107259 2.482863 4.227698 4.848797 4.197229 14 H 2.171911 4.216470 4.657561 4.020505 2.558692 15 C 3.321430 3.991544 3.967399 3.526068 3.035865 16 O 4.356272 4.689143 3.893208 3.069586 3.215741 17 C 4.688160 4.311184 3.341292 3.340808 4.310744 18 C 2.992266 3.036223 3.526313 3.967061 3.991230 19 H 3.466642 4.646576 4.738717 3.915280 2.667721 20 H 4.835017 4.290878 2.709806 2.709278 4.290456 21 H 5.672402 5.215626 4.329000 4.328521 5.215172 22 H 2.745474 2.667991 3.915381 4.738406 4.646336 23 O 3.920794 3.216191 3.069909 3.892740 4.688766 11 12 13 14 15 11 H 0.000000 12 H 2.877730 0.000000 13 H 2.296703 1.763210 0.000000 14 H 1.763219 2.252525 2.878069 0.000000 15 C 2.786997 4.428066 3.294681 4.071486 0.000000 16 O 3.902700 5.428761 4.537442 4.920614 1.404699 17 C 4.860067 5.720234 4.859505 5.720162 2.288234 18 C 3.295403 4.071274 2.786346 4.428215 1.346174 19 H 2.221036 4.507476 3.404981 3.712570 1.067524 20 H 5.225048 5.765380 5.224603 5.765148 3.005595 21 H 5.720386 6.725252 5.719775 6.725241 2.982315 22 H 3.405719 3.712189 2.220446 4.507685 2.246336 23 O 4.538089 4.920563 3.902187 5.428733 2.261895 16 17 18 19 20 16 O 0.000000 17 C 1.457278 0.000000 18 C 2.261894 2.288231 0.000000 19 H 2.065279 3.258479 2.246334 0.000000 20 H 2.083039 1.096965 3.005591 3.916734 0.000000 21 H 2.080843 1.097596 2.982311 3.877488 1.866519 22 H 3.322728 3.258475 1.067525 2.901863 3.916726 23 O 2.334760 1.457277 1.404695 3.322726 2.083036 21 22 23 21 H 0.000000 22 H 3.877485 0.000000 23 O 2.080843 2.065271 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8505633 0.9994751 0.9326801 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.1675762066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000196 0.000000 0.000064 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.433562717901E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.25D-05 Max=1.27D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=2.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=3.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.53D-07 Max=5.05D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-07 Max=1.11D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.80D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=3.24D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006897049 -0.000760875 0.004765155 2 6 0.000886884 -0.000111605 0.000430609 3 6 0.000888909 0.000110540 0.000431352 4 6 0.006898527 0.000761713 0.004767048 5 6 0.002164025 0.000014405 0.001058009 6 6 0.002163847 -0.000013120 0.001060189 7 1 0.001071266 -0.000101213 0.000731555 8 1 -0.000040096 0.000010091 -0.000037528 9 1 -0.000039722 -0.000010156 -0.000037366 10 1 0.001071385 0.000101423 0.000731928 11 1 -0.000374290 -0.000055085 0.000219341 12 1 0.000250385 -0.000010727 -0.000490412 13 1 -0.000373970 0.000054910 0.000219795 14 1 0.000250678 0.000011156 -0.000490959 15 6 -0.006817778 -0.000036792 -0.005616133 16 8 -0.002963752 -0.000053892 -0.001097839 17 6 -0.001033789 0.000000059 0.000661208 18 6 -0.006818312 0.000035857 -0.005616186 19 1 -0.000544962 0.000006092 -0.000430387 20 1 0.000115510 0.000000058 0.000013957 21 1 -0.000142691 -0.000000009 0.000253618 22 1 -0.000545132 -0.000006181 -0.000430502 23 8 -0.002963971 0.000053349 -0.001096453 ------------------------------------------------------------------- Cartesian Forces: Max 0.006898527 RMS 0.002214321 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000208 at pt 68 Maximum DWI gradient std dev = 0.003372692 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 3.86666 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.249304 -1.416317 0.456071 2 6 0 0.652922 -0.730730 1.445712 3 6 0 0.652662 0.730426 1.445806 4 6 0 1.248928 1.416339 0.456322 5 6 0 2.150707 0.772132 -0.556827 6 6 0 2.150681 -0.771704 -0.557179 7 1 0 1.151889 -2.496744 0.367122 8 1 0 0.078057 -1.227640 2.223881 9 1 0 0.077518 1.227036 2.223959 10 1 0 1.151161 2.496743 0.367485 11 1 0 1.918077 1.147759 -1.572369 12 1 0 3.184468 -1.126653 -0.346441 13 1 0 1.917571 -1.146874 -1.572783 14 1 0 3.184411 1.126951 -0.345443 15 6 0 -0.799310 0.673053 -1.159840 16 8 0 -1.746730 1.167256 -0.248113 17 6 0 -2.392255 -0.000137 0.338700 18 6 0 -0.799238 -0.672940 -1.159931 19 1 0 -0.284829 1.451118 -1.678866 20 1 0 -2.195100 -0.000201 1.417779 21 1 0 -3.446389 -0.000175 0.032755 22 1 0 -0.284670 -1.450881 -1.679059 23 8 0 -1.746596 -1.167375 -0.248272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343536 0.000000 3 C 2.438045 1.461156 0.000000 4 C 2.832657 2.438037 1.343536 0.000000 5 C 2.574452 2.917553 2.501283 1.501559 0.000000 6 C 1.501560 2.501306 2.917603 2.574467 1.543837 7 H 1.088450 2.128645 3.439100 3.915303 3.540745 8 H 2.128983 1.087629 2.183940 3.389075 4.003412 9 H 3.389074 2.183943 1.087628 2.128985 3.498260 10 H 3.915293 3.439098 2.128651 1.088449 2.197209 11 H 3.337112 3.773347 3.299215 2.153017 1.107492 12 H 2.114898 3.126867 3.615375 3.295081 2.172167 13 H 2.153006 3.299065 3.773080 3.336827 2.183828 14 H 3.294736 3.614921 3.126589 2.114868 1.113160 15 C 3.342672 3.296738 2.983438 2.712883 3.012647 16 O 4.018326 3.497102 2.969387 3.087432 3.929560 17 C 3.909002 3.321498 3.321283 3.908767 4.694345 18 C 2.713042 2.983536 3.296561 3.342506 3.339782 19 H 3.890206 3.924643 3.340937 2.629191 2.766194 20 H 3.846320 2.940354 2.940127 3.846078 4.835453 21 H 4.922823 4.397103 4.396898 4.922594 5.680806 22 H 2.629268 3.340941 3.924471 3.890081 3.483138 23 O 3.087634 2.969499 3.496853 4.018109 4.364157 6 7 8 9 10 6 C 0.000000 7 H 2.197199 0.000000 8 H 3.498277 2.492246 0.000000 9 H 4.003461 4.297517 2.454676 0.000000 10 H 3.540733 4.993487 4.297533 2.492260 0.000000 11 H 2.183817 4.198937 4.841457 4.219721 2.484139 12 H 1.113155 2.552979 4.033180 4.669042 4.215807 13 H 1.107495 2.484282 4.219597 4.841126 4.198567 14 H 2.172170 4.215456 4.668507 4.032943 2.553175 15 C 3.339607 4.023233 3.978941 3.539184 3.076183 16 O 4.364047 4.712261 3.895655 3.072881 3.247194 17 C 4.694272 4.335298 3.341125 3.340649 4.334862 18 C 3.012489 3.076532 3.539424 3.978609 4.022927 19 H 3.482934 4.672883 4.747511 3.926010 2.709788 20 H 4.835441 4.305687 2.706224 2.705703 4.305265 21 H 5.680711 5.242978 4.327751 4.327280 5.242529 22 H 2.766013 2.710053 3.926111 4.747207 4.672653 23 O 3.929472 3.247637 3.073195 3.895192 4.711890 11 12 13 14 15 11 H 0.000000 12 H 2.877429 0.000000 13 H 2.294633 1.763336 0.000000 14 H 1.763345 2.253605 2.877764 0.000000 15 C 2.789215 4.446465 3.296074 4.091369 0.000000 16 O 3.896773 5.439523 4.531783 4.932267 1.404666 17 C 4.852711 5.730472 4.852152 5.730409 2.288291 18 C 3.296794 4.091154 2.788568 4.446624 1.345993 19 H 2.226244 4.522862 3.407547 3.730781 1.067457 20 H 5.213158 5.772445 5.212714 5.772223 3.007593 21 H 5.715914 6.736543 5.715308 6.736540 2.980360 22 H 3.408285 3.730404 2.225664 4.523082 2.246228 23 O 4.532428 4.932210 3.896264 5.439505 2.261743 16 17 18 19 20 16 O 0.000000 17 C 1.457346 0.000000 18 C 2.261742 2.288288 0.000000 19 H 2.065136 3.258520 2.246226 0.000000 20 H 2.083071 1.096942 3.007590 3.917227 0.000000 21 H 2.081015 1.097634 2.980356 3.877030 1.866552 22 H 3.322630 3.258516 1.067458 2.901999 3.917221 23 O 2.334631 1.457345 1.404662 3.322629 2.083068 21 22 23 21 H 0.000000 22 H 3.877025 0.000000 23 O 2.081016 2.065129 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8448593 0.9924297 0.9275748 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.6819505211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000211 0.000000 0.000080 Rot= 1.000000 0.000000 -0.000102 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.447543706680E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=5.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.15D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.29D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.13D-06 Max=2.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.23D-07 Max=4.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.93D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.73D-09 Max=3.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006149349 -0.000560773 0.004202032 2 6 0.000977027 -0.000085062 0.000449532 3 6 0.000978776 0.000084173 0.000450174 4 6 0.006150603 0.000561478 0.004203592 5 6 0.002075523 0.000011226 0.001000081 6 6 0.002075417 -0.000010103 0.001001956 7 1 0.000951643 -0.000068241 0.000650246 8 1 -0.000009140 0.000006431 -0.000022916 9 1 -0.000008816 -0.000006481 -0.000022767 10 1 0.000951759 0.000068415 0.000650569 11 1 -0.000309117 -0.000047953 0.000208254 12 1 0.000222455 -0.000010711 -0.000418726 13 1 -0.000308832 0.000047801 0.000208634 14 1 0.000222693 0.000011079 -0.000419204 15 6 -0.006130866 -0.000024867 -0.004910795 16 8 -0.002939928 -0.000048196 -0.001202329 17 6 -0.000941422 0.000000048 0.000629168 18 6 -0.006131319 0.000024025 -0.004910837 19 1 -0.000516243 0.000003942 -0.000406201 20 1 0.000131052 0.000000050 0.000007739 21 1 -0.000134045 -0.000000009 0.000259319 22 1 -0.000516390 -0.000004022 -0.000406291 23 8 -0.002940180 0.000047750 -0.001201228 ------------------------------------------------------------------- Cartesian Forces: Max 0.006150603 RMS 0.001992000 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000214 at pt 68 Maximum DWI gradient std dev = 0.003605018 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 4.12446 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.262898 -1.417425 0.465252 2 6 0 0.655269 -0.730855 1.446857 3 6 0 0.655012 0.730549 1.446952 4 6 0 1.262525 1.417449 0.465506 5 6 0 2.155414 0.772102 -0.554521 6 6 0 2.155388 -0.771672 -0.554868 7 1 0 1.176661 -2.499439 0.383941 8 1 0 0.078107 -1.227523 2.223525 9 1 0 0.077577 1.226917 2.223607 10 1 0 1.175936 2.499442 0.384311 11 1 0 1.910114 1.146780 -1.567674 12 1 0 3.191292 -1.127220 -0.356954 13 1 0 1.909616 -1.145898 -1.568078 14 1 0 3.191242 1.127528 -0.355968 15 6 0 -0.812885 0.672981 -1.170618 16 8 0 -1.751874 1.167195 -0.250280 17 6 0 -2.394360 -0.000137 0.340142 18 6 0 -0.812813 -0.672871 -1.170710 19 1 0 -0.298634 1.451143 -1.689614 20 1 0 -2.191228 -0.000200 1.418101 21 1 0 -3.450187 -0.000176 0.039988 22 1 0 -0.298478 -1.450909 -1.689809 23 8 0 -1.751741 -1.167315 -0.250437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343183 0.000000 3 C 2.438658 1.461403 0.000000 4 C 2.834874 2.438651 1.343183 0.000000 5 C 2.574986 2.918017 2.501764 1.501392 0.000000 6 C 1.501393 2.501785 2.918061 2.574999 1.543774 7 H 1.088486 2.128270 3.440194 3.918678 3.541419 8 H 2.128688 1.087661 2.184016 3.389594 4.003903 9 H 3.389593 2.184019 1.087661 2.128690 3.498894 10 H 3.918669 3.440191 2.128275 1.088485 2.196471 11 H 3.335690 3.766636 3.291884 2.150919 1.107716 12 H 2.116352 3.137236 3.624651 3.297260 2.172441 13 H 2.150907 3.291729 3.766363 3.335407 2.183218 14 H 3.296922 3.624213 3.136969 2.116323 1.112964 15 C 3.369680 3.313217 3.001618 2.745625 3.033183 16 O 4.034984 3.503884 2.977307 3.108308 3.938980 17 C 3.924270 3.325508 3.325297 3.924037 4.700768 18 C 2.745780 3.001713 3.313043 3.369520 3.358275 19 H 3.912865 3.938082 3.356597 2.661370 2.787810 20 H 3.853237 2.938916 2.938692 3.852996 4.835389 21 H 4.939900 4.400902 4.400701 4.939674 5.689694 22 H 2.661448 3.356603 3.937914 3.912747 3.500321 23 O 3.108506 2.977415 3.503637 4.034770 4.372604 6 7 8 9 10 6 C 0.000000 7 H 2.196462 0.000000 8 H 3.498909 2.491719 0.000000 9 H 4.003946 4.298615 2.454440 0.000000 10 H 3.541409 4.998882 4.298628 2.491731 0.000000 11 H 2.183207 4.200199 4.833917 4.211701 2.485751 12 H 1.112961 2.547675 4.044855 4.679367 4.214714 13 H 1.107720 2.485894 4.211572 4.833580 4.199835 14 H 2.172444 4.214367 4.678851 4.044625 2.547866 15 C 3.358097 4.054528 3.990738 3.552539 3.115955 16 O 4.372491 4.735268 3.899130 3.077430 3.278668 17 C 4.700693 4.358971 3.341662 3.341194 4.358539 18 C 3.033025 3.116296 3.552775 3.990411 4.054231 19 H 3.500111 4.699279 4.757083 3.937652 2.752172 20 H 4.835375 4.319533 2.702760 2.702246 4.319112 21 H 5.689599 5.269948 4.327017 4.326554 5.269504 22 H 2.787636 2.752433 3.937753 4.756784 4.699058 23 O 3.938891 3.279105 3.077735 3.898672 4.734903 11 12 13 14 15 11 H 0.000000 12 H 2.877210 0.000000 13 H 2.292679 1.763480 0.000000 14 H 1.763488 2.254748 2.877541 0.000000 15 C 2.792286 4.464998 3.298228 4.111362 0.000000 16 O 3.891799 5.450744 4.526975 4.944405 1.404625 17 C 4.845996 5.740711 4.845439 5.740657 2.288351 18 C 3.298946 4.111142 2.791644 4.465165 1.345852 19 H 2.232952 4.539110 3.411124 3.750010 1.067401 20 H 5.201098 5.778626 5.200655 5.778414 3.009065 21 H 5.712523 6.748114 5.711922 6.748117 2.978938 22 H 3.411860 3.749636 2.232382 4.539341 2.246126 23 O 4.527619 4.944343 3.891294 5.450735 2.261609 16 17 18 19 20 16 O 0.000000 17 C 1.457412 0.000000 18 C 2.261608 2.288348 0.000000 19 H 2.064997 3.258556 2.246125 0.000000 20 H 2.083108 1.096931 3.009063 3.917422 0.000000 21 H 2.081172 1.097663 2.978935 3.876872 1.866594 22 H 3.322510 3.258552 1.067402 2.902052 3.917418 23 O 2.334510 1.457411 1.404622 3.322510 2.083104 21 22 23 21 H 0.000000 22 H 3.876866 0.000000 23 O 2.081173 2.064991 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8393894 0.9852291 0.9223265 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.1913023539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000228 0.000000 0.000099 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.460079765223E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.07D-05 Max=1.24D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.26D-05 Max=1.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.06D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.96D-07 Max=4.80D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.08D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.88D-08 Max=1.71D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.69D-09 Max=3.12D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005457589 -0.000407255 0.003684792 2 6 0.001061736 -0.000065341 0.000470620 3 6 0.001063225 0.000064625 0.000471184 4 6 0.005458641 0.000407845 0.003686077 5 6 0.001981620 0.000009650 0.000948344 6 6 0.001981578 -0.000008686 0.000949937 7 1 0.000836376 -0.000042276 0.000571177 8 1 0.000017000 0.000004118 -0.000009804 9 1 0.000017282 -0.000004156 -0.000009669 10 1 0.000836491 0.000042423 0.000571457 11 1 -0.000248878 -0.000041389 0.000195550 12 1 0.000198334 -0.000010008 -0.000351653 13 1 -0.000248628 0.000041258 0.000195867 14 1 0.000198524 0.000010321 -0.000352063 15 6 -0.005502765 -0.000016727 -0.004286563 16 8 -0.002900385 -0.000040661 -0.001277311 17 6 -0.000855137 0.000000046 0.000596496 18 6 -0.005503163 0.000015972 -0.004286595 19 1 -0.000483591 0.000002389 -0.000377452 20 1 0.000143094 0.000000043 0.000001268 21 1 -0.000124554 -0.000000009 0.000262324 22 1 -0.000483715 -0.000002463 -0.000377518 23 8 -0.002900672 0.000040281 -0.001276466 ------------------------------------------------------------------- Cartesian Forces: Max 0.005503163 RMS 0.001791207 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000211 at pt 68 Maximum DWI gradient std dev = 0.003790960 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 4.38227 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.276345 -1.418313 0.474215 2 6 0 0.658100 -0.730950 1.448190 3 6 0 0.657847 0.730642 1.448287 4 6 0 1.275974 1.418338 0.474472 5 6 0 2.160427 0.772069 -0.552074 6 6 0 2.160401 -0.771637 -0.552418 7 1 0 1.200864 -2.501698 0.400342 8 1 0 0.078921 -1.227443 2.223502 9 1 0 0.078399 1.226837 2.223588 10 1 0 1.200142 2.501706 0.400721 11 1 0 1.903012 1.145862 -1.562777 12 1 0 3.198146 -1.127800 -0.366720 13 1 0 1.902521 -1.144983 -1.563171 14 1 0 3.198102 1.128117 -0.365745 15 6 0 -0.826483 0.672925 -1.181125 16 8 0 -1.757524 1.167142 -0.252822 17 6 0 -2.396494 -0.000136 0.341664 18 6 0 -0.826412 -0.672817 -1.181217 19 1 0 -0.312999 1.451139 -1.700704 20 1 0 -2.186577 -0.000199 1.418326 21 1 0 -3.454191 -0.000176 0.048100 22 1 0 -0.312846 -1.450907 -1.700902 23 8 0 -1.757391 -1.167262 -0.252977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342879 0.000000 3 C 2.439132 1.461592 0.000000 4 C 2.836652 2.439126 1.342879 0.000000 5 C 2.575392 2.918409 2.502180 1.501239 0.000000 6 C 1.501240 2.502198 2.918446 2.575404 1.543706 7 H 1.088520 2.127940 3.441086 3.921456 3.541950 8 H 2.128441 1.087687 2.184082 3.390015 4.004315 9 H 3.390015 2.184084 1.087686 2.128443 3.499422 10 H 3.921448 3.441085 2.127944 1.088520 2.195816 11 H 3.334223 3.760073 3.284715 2.148908 1.107928 12 H 2.117755 3.146938 3.633342 3.299268 2.172722 13 H 2.148895 3.284555 3.759795 3.333941 2.182641 14 H 3.298938 3.632919 3.146680 2.117727 1.112771 15 C 3.396368 3.329888 3.019996 2.777943 3.054040 16 O 4.051854 3.511614 2.986356 3.129563 3.949173 17 C 3.939357 3.330020 3.329812 3.939128 4.707504 18 C 2.778094 3.020089 3.329717 3.396213 3.377088 19 H 3.935739 3.952225 3.373100 2.693938 2.810395 20 H 3.859303 2.937188 2.936967 3.859063 4.834802 21 H 4.956880 4.405136 4.404938 4.956656 5.699167 22 H 2.694016 3.373108 3.952062 3.935629 3.518311 23 O 3.129758 2.986459 3.511369 4.051644 4.381753 6 7 8 9 10 6 C 0.000000 7 H 2.195808 0.000000 8 H 3.499436 2.491263 0.000000 9 H 4.004353 4.299549 2.454280 0.000000 10 H 3.541941 5.003404 4.299561 2.491274 0.000000 11 H 2.182631 4.201374 4.826572 4.203848 2.487502 12 H 1.112767 2.542658 4.055705 4.689012 4.213585 13 H 1.107931 2.487646 4.203714 4.826230 4.201017 14 H 2.172726 4.213242 4.688513 4.055483 2.542845 15 C 3.376908 4.085267 4.002830 3.566189 3.154978 16 O 4.381638 4.758054 3.903684 3.083307 3.309980 17 C 4.707428 4.382036 3.342944 3.342483 4.381608 18 C 3.053884 3.155311 3.566420 4.002507 4.084978 19 H 3.518096 4.725579 4.767369 3.950136 2.794508 20 H 4.834786 4.332268 2.699429 2.698922 4.331848 21 H 5.699072 5.296341 4.326828 4.326373 5.295902 22 H 2.810227 2.794764 3.950236 4.767075 4.725368 23 O 3.949085 3.310411 3.083604 3.903231 4.757694 11 12 13 14 15 11 H 0.000000 12 H 2.877058 0.000000 13 H 2.290845 1.763642 0.000000 14 H 1.763650 2.255918 2.877385 0.000000 15 C 2.796331 4.483693 3.301244 4.131504 0.000000 16 O 3.887925 5.462453 4.523148 4.957066 1.404577 17 C 4.840037 5.750950 4.839483 5.750903 2.288413 18 C 3.301959 4.131281 2.795694 4.483868 1.345742 19 H 2.241188 4.556158 3.415742 3.770184 1.067354 20 H 5.188946 5.783866 5.188504 5.783664 3.009999 21 H 5.710338 6.759970 5.709741 6.759979 2.978072 22 H 3.416477 3.769815 2.240628 4.556399 2.246031 23 O 4.523789 4.956999 3.887423 5.462453 2.261491 16 17 18 19 20 16 O 0.000000 17 C 1.457476 0.000000 18 C 2.261490 2.288410 0.000000 19 H 2.064866 3.258592 2.246030 0.000000 20 H 2.083148 1.096934 3.009997 3.917273 0.000000 21 H 2.081314 1.097681 2.978068 3.877077 1.866645 22 H 3.322381 3.258588 1.067355 2.902047 3.917269 23 O 2.334405 1.457475 1.404574 3.322380 2.083145 21 22 23 21 H 0.000000 22 H 3.877071 0.000000 23 O 2.081314 2.064860 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8341368 0.9778755 0.9169283 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.6951653903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000246 0.000000 0.000120 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.471302780407E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.99D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.23D-05 Max=1.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.72D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.04D-07 Max=9.73D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.84D-08 Max=1.70D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=3.07D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004821454 -0.000291470 0.003212445 2 6 0.001136805 -0.000050421 0.000493583 3 6 0.001138056 0.000049864 0.000494086 4 6 0.004822334 0.000291971 0.003213503 5 6 0.001885014 0.000008896 0.000901255 6 6 0.001885018 -0.000008078 0.000902587 7 1 0.000727566 -0.000022818 0.000495867 8 1 0.000038972 0.000002729 0.000002059 9 1 0.000039216 -0.000002759 0.000002181 10 1 0.000727674 0.000022937 0.000496105 11 1 -0.000194111 -0.000035432 0.000181523 12 1 0.000177803 -0.000008981 -0.000289895 13 1 -0.000193896 0.000035322 0.000181783 14 1 0.000177953 0.000009244 -0.000290241 15 6 -0.004932000 -0.000011214 -0.003737879 16 8 -0.002844375 -0.000032986 -0.001324104 17 6 -0.000775950 0.000000040 0.000562213 18 6 -0.004932346 0.000010536 -0.003737902 19 1 -0.000448753 0.000001249 -0.000346282 20 1 0.000151408 0.000000034 -0.000005489 21 1 -0.000114290 -0.000000005 0.000262397 22 1 -0.000448860 -0.000001318 -0.000346332 23 8 -0.002844695 0.000032661 -0.001323466 ------------------------------------------------------------------- Cartesian Forces: Max 0.004932346 RMS 0.001610718 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000202 at pt 68 Maximum DWI gradient std dev = 0.003914050 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 4.64007 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.289597 -1.419015 0.482923 2 6 0 0.661469 -0.731021 1.449744 3 6 0 0.661220 0.730712 1.449842 4 6 0 1.289229 1.419041 0.483183 5 6 0 2.165752 0.772036 -0.549475 6 6 0 2.165727 -0.771602 -0.549815 7 1 0 1.224298 -2.503553 0.416169 8 1 0 0.080541 -1.227387 2.223855 9 1 0 0.080027 1.226780 2.223945 10 1 0 1.223579 2.503565 0.416556 11 1 0 1.896885 1.145004 -1.557713 12 1 0 3.205052 -1.128379 -0.375623 13 1 0 1.896401 -1.144128 -1.558098 14 1 0 3.205015 1.128705 -0.374658 15 6 0 -0.840101 0.672881 -1.191369 16 8 0 -1.763695 1.167099 -0.255739 17 6 0 -2.398658 -0.000136 0.343261 18 6 0 -0.840032 -0.672774 -1.191461 19 1 0 -0.327827 1.451115 -1.712030 20 1 0 -2.181139 -0.000198 1.418430 21 1 0 -3.458390 -0.000176 0.057099 22 1 0 -0.327678 -1.450885 -1.712229 23 8 0 -1.763563 -1.167220 -0.255894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342618 0.000000 3 C 2.439491 1.461733 0.000000 4 C 2.838056 2.439485 1.342617 0.000000 5 C 2.575693 2.918719 2.502517 1.501097 0.000000 6 C 1.501098 2.502533 2.918752 2.575703 1.543637 7 H 1.088551 2.127656 3.441802 3.923703 3.542356 8 H 2.128235 1.087707 2.184133 3.390347 4.004642 9 H 3.390346 2.184135 1.087706 2.128236 3.499843 10 H 3.923696 3.441801 2.127660 1.088550 2.195244 11 H 3.332745 3.753734 3.277788 2.146998 1.108125 12 H 2.119089 3.155894 3.641377 3.301102 2.173004 13 H 2.146984 3.277625 3.753452 3.332465 2.182099 14 H 3.300779 3.640967 3.155644 2.119061 1.112582 15 C 3.422703 3.346809 3.038635 2.809791 3.075226 16 O 4.068931 3.520363 2.996607 3.151163 3.960166 17 C 3.954231 3.335097 3.334893 3.954004 4.714559 18 C 2.809938 3.038726 3.346641 3.422554 3.396227 19 H 3.958727 3.967019 3.390372 2.726693 2.833835 20 H 3.864482 2.935218 2.934999 3.864244 4.833680 21 H 4.973712 4.409856 4.409661 4.973491 5.709222 22 H 2.726772 3.390382 3.966859 3.958623 3.537028 23 O 3.151355 2.996707 3.520121 4.068725 4.391631 6 7 8 9 10 6 C 0.000000 7 H 2.195237 0.000000 8 H 3.499855 2.490885 0.000000 9 H 4.004674 4.300324 2.454167 0.000000 10 H 3.542348 5.007118 4.300334 2.490893 0.000000 11 H 2.182089 4.202446 4.819503 4.196261 2.489331 12 H 1.112579 2.537996 4.065668 4.697905 4.212458 13 H 1.108128 2.489476 4.196123 4.819156 4.202096 14 H 2.173008 4.212118 4.697422 4.065453 2.538177 15 C 3.396045 4.115295 4.015266 3.580196 3.193055 16 O 4.391514 4.780508 3.909369 3.090584 3.340947 17 C 4.714483 4.404341 3.345027 3.344573 4.403918 18 C 3.075070 3.193381 3.580424 4.014948 4.115014 19 H 3.536809 4.751602 4.778319 3.963404 2.836439 20 H 4.833663 4.343768 2.696275 2.695774 4.343350 21 H 5.709127 5.321973 4.327229 4.326781 5.321537 22 H 2.833672 2.836691 3.963503 4.778031 4.751399 23 O 3.960078 3.341372 3.090873 3.908920 4.780154 11 12 13 14 15 11 H 0.000000 12 H 2.876962 0.000000 13 H 2.289132 1.763821 0.000000 14 H 1.763828 2.257084 2.877285 0.000000 15 C 2.801464 4.502582 3.305216 4.151837 0.000000 16 O 3.885289 5.474673 4.520421 4.970281 1.404521 17 C 4.834950 5.761188 4.834399 5.761149 2.288480 18 C 3.305930 4.151611 2.800832 4.502765 1.345656 19 H 2.250968 4.573949 3.421427 3.791237 1.067315 20 H 5.176794 5.788132 5.176353 5.787939 3.010393 21 H 5.709468 6.772116 5.708876 6.772130 2.977770 22 H 3.422162 3.790871 2.250418 4.574199 2.245942 23 O 4.521061 4.970209 3.884791 5.474682 2.261386 16 17 18 19 20 16 O 0.000000 17 C 1.457539 0.000000 18 C 2.261385 2.288477 0.000000 19 H 2.064743 3.258634 2.245941 0.000000 20 H 2.083191 1.096952 3.010392 3.916741 0.000000 21 H 2.081439 1.097689 2.977766 3.877691 1.866706 22 H 3.322251 3.258630 1.067316 2.902000 3.916739 23 O 2.334319 1.457538 1.404518 3.322250 2.083188 21 22 23 21 H 0.000000 22 H 3.877685 0.000000 23 O 2.081440 2.064738 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8290846 0.9703742 0.9113775 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.1932183774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000267 0.000000 0.000142 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.481341240792E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.16D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.92D-05 Max=1.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.52D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.00D-07 Max=9.34D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.80D-08 Max=1.69D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=3.01D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004240669 -0.000205546 0.002784196 2 6 0.001198762 -0.000038845 0.000517516 3 6 0.001199800 0.000038423 0.000517954 4 6 0.004241409 0.000205974 0.002785073 5 6 0.001787372 0.000008397 0.000857002 6 6 0.001787402 -0.000007704 0.000858095 7 1 0.000626699 -0.000009120 0.000425468 8 1 0.000057175 0.000001943 0.000012756 9 1 0.000057378 -0.000001964 0.000012863 10 1 0.000626797 0.000009214 0.000425667 11 1 -0.000145192 -0.000030059 0.000166534 12 1 0.000160539 -0.000007856 -0.000233960 13 1 -0.000145007 0.000029967 0.000166742 14 1 0.000160656 0.000008074 -0.000234253 15 6 -0.004416159 -0.000007524 -0.003258362 16 8 -0.002771583 -0.000026210 -0.001344488 17 6 -0.000704566 0.000000032 0.000525451 18 6 -0.004416458 0.000006914 -0.003258378 19 1 -0.000413087 0.000000404 -0.000314337 20 1 0.000155889 0.000000029 -0.000012515 21 1 -0.000103374 -0.000000005 0.000259376 22 1 -0.000413177 -0.000000466 -0.000314373 23 8 -0.002771945 0.000025926 -0.001344026 ------------------------------------------------------------------- Cartesian Forces: Max 0.004416458 RMS 0.001449107 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003964157 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 4.89786 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.302603 -1.419560 0.491338 2 6 0 0.665419 -0.731074 1.451549 3 6 0 0.665172 0.730763 1.451648 4 6 0 1.302237 1.419587 0.491601 5 6 0 2.171395 0.772004 -0.546713 6 6 0 2.171369 -0.771568 -0.547050 7 1 0 1.246777 -2.505043 0.431272 8 1 0 0.083005 -1.227343 2.224627 9 1 0 0.082498 1.226735 2.224721 10 1 0 1.246061 2.505059 0.431665 11 1 0 1.891835 1.144207 -1.552524 12 1 0 3.212033 -1.128944 -0.383558 13 1 0 1.891358 -1.143334 -1.552900 14 1 0 3.212000 1.129278 -0.382602 15 6 0 -0.853733 0.672847 -1.201357 16 8 0 -1.770393 1.167067 -0.259026 17 6 0 -2.400856 -0.000136 0.344921 18 6 0 -0.853664 -0.672742 -1.201449 19 1 0 -0.343022 1.451075 -1.723490 20 1 0 -2.174939 -0.000197 1.418388 21 1 0 -3.462766 -0.000176 0.066961 22 1 0 -0.342876 -1.450848 -1.723690 23 8 0 -1.770262 -1.167188 -0.259179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342394 0.000000 3 C 2.439755 1.461837 0.000000 4 C 2.839147 2.439751 1.342394 0.000000 5 C 2.575908 2.918948 2.502770 1.500965 0.000000 6 C 1.500966 2.502783 2.918976 2.575916 1.543571 7 H 1.088576 2.127418 3.442365 3.925486 3.542656 8 H 2.128064 1.087722 2.184169 3.390597 4.004883 9 H 3.390597 2.184171 1.087721 2.128065 3.500159 10 H 3.925480 3.442364 2.127422 1.088576 2.194755 11 H 3.331286 3.747696 3.271190 2.145205 1.108306 12 H 2.120335 3.164041 3.648697 3.302762 2.173281 13 H 2.145190 3.271024 3.747410 3.331007 2.181593 14 H 3.302445 3.648300 3.163799 2.120308 1.112402 15 C 3.448647 3.364034 3.057591 2.841115 3.096738 16 O 4.086195 3.530182 3.008113 3.173053 3.971968 17 C 3.968856 3.340799 3.340597 3.968631 4.721937 18 C 2.841259 3.057681 3.363869 3.448502 3.415692 19 H 3.981720 3.982411 3.408344 2.759438 2.858012 20 H 3.868762 2.933073 2.932856 3.868524 4.832032 21 H 4.990339 4.415111 4.414918 4.990121 5.719845 22 H 2.759517 3.408354 3.982256 3.981622 3.556389 23 O 3.173242 3.008210 3.529942 4.085992 4.402249 6 7 8 9 10 6 C 0.000000 7 H 2.194749 0.000000 8 H 3.500170 2.490583 0.000000 9 H 4.004910 4.300950 2.454078 0.000000 10 H 3.542649 5.010102 4.300958 2.490590 0.000000 11 H 2.181584 4.203400 4.812794 4.189044 2.491174 12 H 1.112398 2.533737 4.074693 4.705988 4.211367 13 H 1.108309 2.491320 4.188903 4.812443 4.203056 14 H 2.173286 4.211031 4.705520 4.074483 2.533915 15 C 3.415507 4.144466 4.028097 3.594625 3.230000 16 O 4.402130 4.802522 3.916224 3.099316 3.371390 17 C 4.721860 4.425748 3.347970 3.347523 4.425329 18 C 3.096583 3.230319 3.594848 4.027784 4.144192 19 H 3.556166 4.777168 4.789891 3.977407 2.877631 20 H 4.832014 4.353941 2.693367 2.692871 4.353524 21 H 5.719749 5.346669 4.328274 4.327832 5.346238 22 H 2.857855 2.877879 3.977504 4.789608 4.776974 23 O 3.971881 3.371810 3.099599 3.915781 4.802173 11 12 13 14 15 11 H 0.000000 12 H 2.876912 0.000000 13 H 2.287541 1.764016 0.000000 14 H 1.764022 2.258223 2.877231 0.000000 15 C 2.807783 4.521691 3.310229 4.172394 0.000000 16 O 3.884015 5.487416 4.518902 4.984069 1.404460 17 C 4.830840 5.771431 4.830292 5.771397 2.288552 18 C 3.310940 4.172164 2.807155 4.521881 1.345588 19 H 2.262297 4.592422 3.428194 3.813098 1.067281 20 H 5.164749 5.791420 5.164309 5.791235 3.010255 21 H 5.710000 6.784543 5.709413 6.784562 2.978027 22 H 3.428928 3.812736 2.261755 4.592681 2.245860 23 O 4.519540 4.983993 3.883521 5.487433 2.261294 16 17 18 19 20 16 O 0.000000 17 C 1.457600 0.000000 18 C 2.261293 2.288550 0.000000 19 H 2.064632 3.258684 2.245859 0.000000 20 H 2.083237 1.096982 3.010254 3.915803 0.000000 21 H 2.081550 1.097685 2.978023 3.878743 1.866776 22 H 3.322126 3.258680 1.067282 2.901924 3.915801 23 O 2.334255 1.457599 1.404457 3.322126 2.083234 21 22 23 21 H 0.000000 22 H 3.878736 0.000000 23 O 2.081551 2.064627 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8242165 0.9627347 0.9056757 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.6853693449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000289 0.000000 0.000165 Rot= 1.000000 0.000000 -0.000102 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.490318141073E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.89D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=5.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.87D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.90D-06 Max=2.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.51D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.65D-08 Max=8.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.76D-08 Max=1.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003714764 -0.000142780 0.002399318 2 6 0.001245008 -0.000029587 0.000540931 3 6 0.001245855 0.000029282 0.000541306 4 6 0.003715389 0.000143148 0.002400047 5 6 0.001689621 0.000007798 0.000813964 6 6 0.001689660 -0.000007212 0.000814847 7 1 0.000534804 -0.000000285 0.000360863 8 1 0.000071870 0.000001518 0.000022243 9 1 0.000072034 -0.000001532 0.000022334 10 1 0.000534891 0.000000360 0.000361027 11 1 -0.000102358 -0.000025224 0.000150949 12 1 0.000146106 -0.000006769 -0.000184238 13 1 -0.000102202 0.000025150 0.000151112 14 1 0.000146195 0.000006947 -0.000184482 15 6 -0.003952096 -0.000005095 -0.002841265 16 8 -0.002682274 -0.000020853 -0.001340681 17 6 -0.000641420 0.000000025 0.000485603 18 6 -0.003952348 0.000004543 -0.002841267 19 1 -0.000377652 -0.000000226 -0.000282860 20 1 0.000156560 0.000000025 -0.000019703 21 1 -0.000092006 -0.000000003 0.000253199 22 1 -0.000377730 0.000000170 -0.000282886 23 8 -0.002682672 0.000020601 -0.001340363 ------------------------------------------------------------------- Cartesian Forces: Max 0.003952348 RMS 0.001304796 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000174 at pt 68 Maximum DWI gradient std dev = 0.003942385 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 5.15565 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.315313 -1.419976 0.499423 2 6 0 0.669978 -0.731112 1.453635 3 6 0 0.669734 0.730801 1.453736 4 6 0 1.314950 1.420005 0.499689 5 6 0 2.177352 0.771974 -0.543788 6 6 0 2.177326 -0.771536 -0.544122 7 1 0 1.268140 -2.506214 0.445517 8 1 0 0.086342 -1.227302 2.225857 9 1 0 0.085841 1.226693 2.225954 10 1 0 1.267427 2.506234 0.445917 11 1 0 1.887945 1.143472 -1.547254 12 1 0 3.219106 -1.129485 -0.390442 13 1 0 1.887473 -1.142600 -1.547623 14 1 0 3.219078 1.129826 -0.389495 15 6 0 -0.867367 0.672820 -1.211097 16 8 0 -1.777607 1.167044 -0.262663 17 6 0 -2.403097 -0.000136 0.346622 18 6 0 -0.867299 -0.672716 -1.211189 19 1 0 -0.358491 1.451026 -1.734992 20 1 0 -2.168035 -0.000196 1.418169 21 1 0 -3.467297 -0.000176 0.077623 22 1 0 -0.358349 -1.450802 -1.735194 23 8 0 -1.777477 -1.167166 -0.262815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342204 0.000000 3 C 2.439943 1.461913 0.000000 4 C 2.839980 2.439940 1.342204 0.000000 5 C 2.576052 2.919100 2.502940 1.500841 0.000000 6 C 1.500842 2.502952 2.919124 2.576060 1.543510 7 H 1.088598 2.127225 3.442798 3.926871 3.542867 8 H 2.127926 1.087733 2.184190 3.390777 4.005042 9 H 3.390777 2.184192 1.087732 2.127926 3.500380 10 H 3.926866 3.442797 2.127228 1.088597 2.194342 11 H 3.329873 3.742037 3.265007 2.143541 1.108472 12 H 2.121478 3.171336 3.655263 3.304246 2.173549 13 H 2.143525 3.264838 3.741747 3.329596 2.181126 14 H 3.303935 3.654878 3.171100 2.121452 1.112232 15 C 3.474157 3.381605 3.076910 2.871860 3.118564 16 O 4.103609 3.541094 3.020896 3.195165 3.984572 17 C 3.983198 3.347177 3.346978 3.982976 4.729640 18 C 2.872001 3.076999 3.381443 3.474017 3.435470 19 H 4.004609 3.998353 3.426946 2.791982 2.882807 20 H 3.872155 2.930839 2.930624 3.871919 4.829897 21 H 5.006706 4.420941 4.420751 5.006489 5.731005 22 H 2.792062 3.426958 3.998201 4.004517 3.576305 23 O 3.195352 3.020991 3.540857 4.103409 4.413602 6 7 8 9 10 6 C 0.000000 7 H 2.194337 0.000000 8 H 3.500389 2.490356 0.000000 9 H 4.005066 4.301440 2.453996 0.000000 10 H 3.542862 5.012448 4.301446 2.490361 0.000000 11 H 2.181116 4.204224 4.806528 4.182296 2.492969 12 H 1.112228 2.529917 4.082744 4.713221 4.210344 13 H 1.108475 2.493115 4.182152 4.806174 4.203885 14 H 2.173554 4.210011 4.712766 4.082540 2.530090 15 C 3.435283 4.172651 4.041370 3.609529 3.265647 16 O 4.413480 4.823994 3.924274 3.109535 3.401140 17 C 4.729562 4.446143 3.351830 3.351389 4.445728 18 C 3.118411 3.265959 3.609748 4.041062 4.172383 19 H 3.576077 4.802115 4.802046 3.992099 2.917780 20 H 4.829878 4.362737 2.690792 2.690303 4.362323 21 H 5.730910 5.370282 4.330022 4.329587 5.369855 22 H 2.882655 2.918024 3.992195 4.801768 4.801929 23 O 3.984486 3.401554 3.109811 3.923836 4.823651 11 12 13 14 15 11 H 0.000000 12 H 2.876897 0.000000 13 H 2.286072 1.764224 0.000000 14 H 1.764230 2.259311 2.877213 0.000000 15 C 2.815361 4.541039 3.316345 4.193199 0.000000 16 O 3.884199 5.500683 4.518672 4.998434 1.404395 17 C 4.827799 5.781683 4.827254 5.781655 2.288630 18 C 3.317054 4.192967 2.814738 4.541236 1.345536 19 H 2.275151 4.611514 3.436039 3.835692 1.067252 20 H 5.152930 5.793760 5.152490 5.793582 3.009606 21 H 5.711985 6.797235 5.711402 6.797258 2.978818 22 H 3.436773 3.835334 2.274618 4.611781 2.245784 23 O 4.519309 4.998355 3.883709 5.500708 2.261213 16 17 18 19 20 16 O 0.000000 17 C 1.457660 0.000000 18 C 2.261212 2.288628 0.000000 19 H 2.064532 3.258743 2.245782 0.000000 20 H 2.083285 1.097027 3.009606 3.914451 0.000000 21 H 2.081645 1.097671 2.978814 3.880236 1.866855 22 H 3.322011 3.258740 1.067253 2.901828 3.914450 23 O 2.334209 1.457660 1.404393 3.322011 2.083282 21 22 23 21 H 0.000000 22 H 3.880229 0.000000 23 O 2.081646 2.064528 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8195172 0.9549711 0.8998300 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.1718086334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000312 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.498349083745E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=5.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.82D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.58D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.85D-06 Max=2.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=4.48D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.32D-08 Max=8.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003242936 -0.000097668 0.002056961 2 6 0.001273922 -0.000022025 0.000561903 3 6 0.001274597 0.000021816 0.000562221 4 6 0.003243457 0.000097984 0.002057563 5 6 0.001592122 0.000006969 0.000770869 6 6 0.001592159 -0.000006471 0.000771566 7 1 0.000452521 0.000004681 0.000302684 8 1 0.000083256 0.000001291 0.000030416 9 1 0.000083389 -0.000001299 0.000030493 10 1 0.000452598 -0.000004622 0.000302820 11 1 -0.000065714 -0.000020900 0.000135222 12 1 0.000133996 -0.000005783 -0.000140956 13 1 -0.000065588 0.000020841 0.000135351 14 1 0.000134067 0.000005928 -0.000141151 15 6 -0.003536148 -0.000003527 -0.002479739 16 8 -0.002577305 -0.000017063 -0.001315333 17 6 -0.000586676 0.000000022 0.000442446 18 6 -0.003536372 0.000003026 -0.002479739 19 1 -0.000343269 -0.000000693 -0.000252758 20 1 0.000153584 0.000000021 -0.000026857 21 1 -0.000080466 -0.000000003 0.000243925 22 1 -0.000343336 0.000000641 -0.000252776 23 8 -0.002577731 0.000016832 -0.001315132 ------------------------------------------------------------------- Cartesian Forces: Max 0.003536372 RMS 0.001176093 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000158 at pt 45 Maximum DWI gradient std dev = 0.003871487 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 5.41344 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.327684 -1.420287 0.507150 2 6 0 0.675160 -0.731138 1.456026 3 6 0 0.674919 0.730826 1.456128 4 6 0 1.327322 1.420317 0.507418 5 6 0 2.183614 0.771947 -0.540704 6 6 0 2.183588 -0.771507 -0.541036 7 1 0 1.288263 -2.507113 0.458802 8 1 0 0.090560 -1.227260 2.227574 9 1 0 0.090065 1.226651 2.227674 10 1 0 1.287553 2.507136 0.459209 11 1 0 1.885264 1.142798 -1.541952 12 1 0 3.226286 -1.129994 -0.396223 13 1 0 1.884798 -1.141929 -1.542315 14 1 0 3.226263 1.130341 -0.395284 15 6 0 -0.880990 0.672798 -1.220597 16 8 0 -1.785315 1.167029 -0.266623 17 6 0 -2.405391 -0.000136 0.348338 18 6 0 -0.880923 -0.672697 -1.220689 19 1 0 -0.374144 1.450971 -1.746457 20 1 0 -2.160520 -0.000195 1.417744 21 1 0 -3.471956 -0.000177 0.088982 22 1 0 -0.374004 -1.450748 -1.746659 23 8 0 -1.785186 -1.167152 -0.266775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342043 0.000000 3 C 2.440072 1.461965 0.000000 4 C 2.840604 2.440068 1.342043 0.000000 5 C 2.576142 2.919183 2.503036 1.500726 0.000000 6 C 1.500727 2.503046 2.919204 2.576148 1.543455 7 H 1.088615 2.127072 3.443124 3.927925 3.543008 8 H 2.127814 1.087741 2.184195 3.390897 4.005130 9 H 3.390897 2.184197 1.087741 2.127814 3.500517 10 H 3.927921 3.443123 2.127074 1.088615 2.193999 11 H 3.328532 3.736826 3.259316 2.142016 1.108621 12 H 2.122509 3.177759 3.661056 3.305558 2.173803 13 H 2.142000 3.259144 3.736533 3.328256 2.180696 14 H 3.305252 3.660680 3.177529 2.122483 1.112075 15 C 3.499193 3.399552 3.096623 2.901975 3.140681 16 O 4.121127 3.553096 3.034945 3.217421 3.997950 17 C 3.997236 3.354271 3.354074 3.997016 4.737665 18 C 2.902113 3.096710 3.399393 3.499058 3.455540 19 H 4.027292 4.014790 3.446112 2.824159 2.908098 20 H 3.874714 2.928622 2.928409 3.874479 4.827341 21 H 5.022760 4.427379 4.427192 5.022545 5.742661 22 H 2.824239 3.446125 4.014642 4.027206 3.596681 23 O 3.217607 3.035038 3.552862 4.120931 4.425665 6 7 8 9 10 6 C 0.000000 7 H 2.193994 0.000000 8 H 3.500526 2.490195 0.000000 9 H 4.005151 4.301811 2.453911 0.000000 10 H 3.543003 5.014249 4.301817 2.490199 0.000000 11 H 2.180687 4.204912 4.800778 4.176106 2.494659 12 H 1.112071 2.526551 4.089811 4.719586 4.209414 13 H 1.108624 2.494805 4.175959 4.800422 4.204578 14 H 2.173808 4.209083 4.719142 4.089611 2.526721 15 C 3.455352 4.199747 4.055122 3.624952 3.299867 16 O 4.425541 4.844836 3.933515 3.121237 3.430049 17 C 4.737586 4.465447 3.356655 3.356220 4.465035 18 C 3.140529 3.300173 3.625168 4.054818 4.199486 19 H 3.596448 4.826302 4.814747 4.007434 2.956634 20 H 4.827320 4.370161 2.688657 2.688172 4.369749 21 H 5.742565 5.392697 4.332531 4.332102 5.392273 22 H 2.907950 2.956873 4.007530 4.814473 4.826124 23 O 3.997865 3.430459 3.121508 3.933082 4.844499 11 12 13 14 15 11 H 0.000000 12 H 2.876911 0.000000 13 H 2.284727 1.764444 0.000000 14 H 1.764449 2.260335 2.877224 0.000000 15 C 2.824240 4.560632 3.323600 4.214263 0.000000 16 O 3.885898 5.514458 4.519778 5.013363 1.404327 17 C 4.825890 5.791954 4.825347 5.791932 2.288710 18 C 3.324308 4.214028 2.823620 4.560835 1.345495 19 H 2.289480 4.631156 3.444941 3.858938 1.067227 20 H 5.141459 5.795222 5.141021 5.795050 3.008481 21 H 5.715431 6.810166 5.714852 6.810192 2.980101 22 H 3.445676 3.858582 2.288954 4.631432 2.245712 23 O 4.520415 5.013281 3.885411 5.514490 2.261142 16 17 18 19 20 16 O 0.000000 17 C 1.457719 0.000000 18 C 2.261141 2.288708 0.000000 19 H 2.064445 3.258810 2.245711 0.000000 20 H 2.083334 1.097083 3.008481 3.912696 0.000000 21 H 2.081726 1.097646 2.980097 3.882152 1.866942 22 H 3.321906 3.258807 1.067228 2.901719 3.912696 23 O 2.334180 1.457718 1.404325 3.321906 2.083331 21 22 23 21 H 0.000000 22 H 3.882144 0.000000 23 O 2.081727 2.064442 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8149732 0.9471020 0.8938523 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.6530234279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000335 0.000000 0.000209 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.505540598383E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.13D-04 Max=5.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.77D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.81D-06 Max=2.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=9.03D-08 Max=8.36D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.69D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.86D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002823843 -0.000065817 0.001755988 2 6 0.001284857 -0.000015801 0.000578365 3 6 0.001285394 0.000015670 0.000578633 4 6 0.002824267 0.000066093 0.001756478 5 6 0.001494955 0.000005915 0.000726902 6 6 0.001494973 -0.000005491 0.000727434 7 1 0.000380122 0.000006795 0.000251305 8 1 0.000091535 0.000001164 0.000037158 9 1 0.000091641 -0.000001169 0.000037220 10 1 0.000380189 -0.000006747 0.000251416 11 1 -0.000035224 -0.000017071 0.000119822 12 1 0.000123671 -0.000004923 -0.000104172 13 1 -0.000035127 0.000017029 0.000119921 14 1 0.000123727 0.000005038 -0.000104323 15 6 -0.003164332 -0.000002533 -0.002167111 16 8 -0.002458153 -0.000014734 -0.001271492 17 6 -0.000540225 0.000000016 0.000396189 18 6 -0.003164534 0.000002077 -0.002167110 19 1 -0.000310548 -0.000001029 -0.000224646 20 1 0.000147283 0.000000016 -0.000033698 21 1 -0.000069108 0.000000000 0.000231762 22 1 -0.000310607 0.000000980 -0.000224660 23 8 -0.002458601 0.000014521 -0.001271381 ------------------------------------------------------------------- Cartesian Forces: Max 0.003164534 RMS 0.001061257 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000142 at pt 45 Maximum DWI gradient std dev = 0.003796123 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 5.67123 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.339682 -1.420515 0.514499 2 6 0 0.680959 -0.731156 1.458735 3 6 0 0.680720 0.730843 1.458838 4 6 0 1.339321 1.420546 0.514769 5 6 0 2.190163 0.771923 -0.537473 6 6 0 2.190138 -0.771482 -0.537802 7 1 0 1.307070 -2.507788 0.471062 8 1 0 0.095649 -1.227214 2.229795 9 1 0 0.095159 1.226605 2.229898 10 1 0 1.306363 2.507814 0.471473 11 1 0 1.883803 1.142186 -1.536666 12 1 0 3.233581 -1.130464 -0.400887 13 1 0 1.883341 -1.141318 -1.537022 14 1 0 3.233561 1.130817 -0.399955 15 6 0 -0.894587 0.672781 -1.229865 16 8 0 -1.793476 1.167020 -0.270869 17 6 0 -2.407754 -0.000136 0.350032 18 6 0 -0.894521 -0.672682 -1.229957 19 1 0 -0.389898 1.450910 -1.757818 20 1 0 -2.152524 -0.000194 1.417081 21 1 0 -3.476718 -0.000177 0.100899 22 1 0 -0.389761 -1.450690 -1.758021 23 8 0 -1.793348 -1.167143 -0.271021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341906 0.000000 3 C 2.440153 1.461999 0.000000 4 C 2.841061 2.440151 1.341906 0.000000 5 C 2.576189 2.919210 2.503071 1.500618 0.000000 6 C 1.500619 2.503080 2.919228 2.576195 1.543405 7 H 1.088629 2.126955 3.443363 3.928710 3.543092 8 H 2.127727 1.087747 2.184187 3.390969 4.005160 9 H 3.390969 2.184189 1.087747 2.127726 3.500588 10 H 3.928706 3.443362 2.126957 1.088629 2.193717 11 H 3.327279 3.732114 3.254175 2.140637 1.108755 12 H 2.123421 3.183319 3.666080 3.306705 2.174041 13 H 2.140621 3.254001 3.731818 3.327004 2.180306 14 H 3.306403 3.665713 3.183094 2.123395 1.111933 15 C 3.523727 3.417888 3.116743 2.931424 3.163055 16 O 4.138697 3.566151 3.050210 3.239741 4.012051 17 C 4.010960 3.362107 3.361913 4.010742 4.746007 18 C 2.931560 3.116829 3.417731 3.523595 3.475873 19 H 4.049685 4.031670 3.465775 2.855832 2.933766 20 H 3.876527 2.926545 2.926334 3.876294 4.824456 21 H 5.038465 4.434448 4.434262 5.038251 5.754754 22 H 2.855912 3.465789 4.031526 4.049605 3.617424 23 O 3.239925 3.050302 3.565919 4.138505 4.438394 6 7 8 9 10 6 C 0.000000 7 H 2.193713 0.000000 8 H 3.500595 2.490091 0.000000 9 H 4.005178 4.302084 2.453819 0.000000 10 H 3.543089 5.015603 4.302088 2.490094 0.000000 11 H 2.180297 4.205461 4.795600 4.170537 2.496197 12 H 1.111929 2.523640 4.095908 4.725092 4.208592 13 H 1.108758 2.496343 4.170387 4.795241 4.205131 14 H 2.174046 4.208264 4.724657 4.095713 2.523807 15 C 3.475683 4.225691 4.069372 3.640917 3.332579 16 O 4.438267 4.864983 3.943915 3.134378 3.458005 17 C 4.745928 4.483625 3.362478 3.362048 4.483217 18 C 3.162904 3.332879 3.641129 4.069072 4.225436 19 H 3.617188 4.849628 4.827956 4.023366 2.994009 20 H 4.824434 4.376274 2.687073 2.686593 4.375863 21 H 5.754659 5.413850 4.335853 4.335428 5.413429 22 H 2.933622 2.994245 4.023461 4.827686 4.849458 23 O 4.011967 3.458412 3.134645 3.943486 4.864650 11 12 13 14 15 11 H 0.000000 12 H 2.876948 0.000000 13 H 2.283505 1.764672 0.000000 14 H 1.764677 2.261281 2.877258 0.000000 15 C 2.834417 4.580465 3.331994 4.235582 0.000000 16 O 3.889118 5.528710 4.522228 5.028824 1.404259 17 C 4.825142 5.802256 4.824600 5.802239 2.288791 18 C 3.332702 4.235345 2.833801 4.580674 1.345463 19 H 2.305198 4.651274 3.454853 3.882745 1.067207 20 H 5.130457 5.795916 5.130019 5.795750 3.006929 21 H 5.720297 6.823302 5.719722 6.823331 2.981812 22 H 3.455590 3.882392 2.304679 4.651558 2.245646 23 O 4.522865 5.028740 3.888633 5.528749 2.261078 16 17 18 19 20 16 O 0.000000 17 C 1.457776 0.000000 18 C 2.261077 2.288789 0.000000 19 H 2.064374 3.258881 2.245645 0.000000 20 H 2.083382 1.097149 3.006929 3.910567 0.000000 21 H 2.081794 1.097611 2.981808 3.884448 1.867037 22 H 3.321813 3.258878 1.067207 2.901600 3.910568 23 O 2.334163 1.457775 1.404258 3.321812 2.083379 21 22 23 21 H 0.000000 22 H 3.884440 0.000000 23 O 2.081795 2.064370 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8105725 0.9391497 0.8877586 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1297615701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000357 0.000000 0.000228 Rot= 1.000000 0.000000 -0.000094 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.511988805757E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.12D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.72D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.94D-07 Max=4.41D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.77D-08 Max=8.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.66D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=2.81D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002455402 -0.000043768 0.001494720 2 6 0.001278142 -0.000010747 0.000588467 3 6 0.001278555 0.000010677 0.000588681 4 6 0.002455747 0.000044010 0.001495119 5 6 0.001398124 0.000004749 0.000681694 6 6 0.001398110 -0.000004385 0.000682081 7 1 0.000317543 0.000007015 0.000206852 8 1 0.000096929 0.000001078 0.000042376 9 1 0.000097010 -0.000001080 0.000042426 10 1 0.000317598 -0.000006977 0.000206941 11 1 -0.000010688 -0.000013725 0.000105188 12 1 0.000114605 -0.000004182 -0.000073749 13 1 -0.000010620 0.000013699 0.000105264 14 1 0.000114651 0.000004271 -0.000073861 15 6 -0.002832507 -0.000001916 -0.001897070 16 8 -0.002326867 -0.000013585 -0.001212481 17 6 -0.000501623 0.000000013 0.000347488 18 6 -0.002832698 0.000001496 -0.001897071 19 1 -0.000279911 -0.000001258 -0.000198887 20 1 0.000138107 0.000000012 -0.000039899 21 1 -0.000058316 0.000000002 0.000217059 22 1 -0.000279963 0.000001213 -0.000198897 23 8 -0.002327329 0.000013388 -0.001212441 ------------------------------------------------------------------- Cartesian Forces: Max 0.002832698 RMS 0.000958558 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000128 at pt 45 Maximum DWI gradient std dev = 0.003776212 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 5.92902 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.351292 -1.420678 0.521467 2 6 0 0.687353 -0.731166 1.461766 3 6 0 0.687115 0.730854 1.461870 4 6 0 1.350934 1.420710 0.521739 5 6 0 2.196974 0.771902 -0.534112 6 6 0 2.196949 -0.771459 -0.534440 7 1 0 1.324544 -2.508285 0.482275 8 1 0 0.101576 -1.227163 2.232518 9 1 0 0.101091 1.226553 2.232624 10 1 0 1.323840 2.508314 0.482692 11 1 0 1.883529 1.141636 -1.531434 12 1 0 3.240990 -1.130892 -0.404464 13 1 0 1.883070 -1.140768 -1.531785 14 1 0 3.240973 1.131251 -0.403537 15 6 0 -0.908145 0.672768 -1.238908 16 8 0 -1.802040 1.167015 -0.275357 17 6 0 -2.410209 -0.000136 0.351666 18 6 0 -0.908080 -0.672670 -1.239000 19 1 0 -0.405686 1.450845 -1.769025 20 1 0 -2.144204 -0.000193 1.416157 21 1 0 -3.481558 -0.000177 0.113204 22 1 0 -0.405552 -1.450628 -1.769229 23 8 0 -1.801915 -1.167139 -0.275509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341792 0.000000 3 C 2.440200 1.462020 0.000000 4 C 2.841388 2.440198 1.341792 0.000000 5 C 2.576205 2.919195 2.503059 1.500519 0.000000 6 C 1.500520 2.503067 2.919211 2.576210 1.543361 7 H 1.088642 2.126868 3.443536 3.929282 3.543135 8 H 2.127659 1.087752 2.184166 3.391002 4.005146 9 H 3.391002 2.184168 1.087752 2.127659 3.500609 10 H 3.929279 3.443535 2.126870 1.088642 2.193486 11 H 3.326128 3.727931 3.249618 2.139406 1.108874 12 H 2.124213 3.188050 3.670365 3.307694 2.174259 13 H 2.139389 3.249441 3.727633 3.325854 2.179953 14 H 3.307396 3.670005 3.187829 2.124188 1.111807 15 C 3.547745 3.436610 3.137265 2.960191 3.185645 16 O 4.156271 3.580191 3.066609 3.262049 4.026808 17 C 4.024383 3.370699 3.370507 4.024167 4.754659 18 C 2.960325 3.137350 3.436456 3.547617 3.496430 19 H 4.071728 4.048941 3.485869 2.886905 2.959698 20 H 3.877723 2.924741 2.924532 3.877491 4.821359 21 H 5.053805 4.442160 4.441975 5.053593 5.767222 22 H 2.886986 3.485885 4.048800 4.071653 3.638447 23 O 3.262234 3.066700 3.579963 4.156082 4.451726 6 7 8 9 10 6 C 0.000000 7 H 2.193482 0.000000 8 H 3.500615 2.490035 0.000000 9 H 4.005161 4.302276 2.453716 0.000000 10 H 3.543132 5.016599 4.302279 2.490038 0.000000 11 H 2.179945 4.205878 4.791022 4.165624 2.497551 12 H 1.111804 2.521167 4.101081 4.729773 4.207889 13 H 1.108877 2.497698 4.165473 4.790662 4.205551 14 H 2.174265 4.207563 4.729346 4.100889 2.521330 15 C 3.496237 4.250467 4.084124 3.657426 3.363761 16 O 4.451597 4.884400 3.955411 3.148876 3.484946 17 C 4.754579 4.500694 3.369312 3.368886 4.500289 18 C 3.185493 3.364057 3.657636 4.083827 4.250217 19 H 3.638206 4.872039 4.841631 4.039842 3.029807 20 H 4.821336 4.381195 2.686154 2.685679 4.380787 21 H 5.767127 5.433732 4.340028 4.339606 5.433313 22 H 2.959558 3.030040 4.039937 4.841364 4.871875 23 O 4.026725 3.485349 3.149140 3.954987 4.884072 11 12 13 14 15 11 H 0.000000 12 H 2.877002 0.000000 13 H 2.282404 1.764907 0.000000 14 H 1.764912 2.262143 2.877311 0.000000 15 C 2.845849 4.600522 3.341492 4.257139 0.000000 16 O 3.893815 5.543392 4.525982 5.044769 1.404193 17 C 4.825546 5.812606 4.825005 5.812592 2.288868 18 C 3.342201 4.256900 2.845234 4.600736 1.345438 19 H 2.322190 4.671791 3.465710 3.907022 1.067190 20 H 5.120029 5.795986 5.119591 5.795825 3.005011 21 H 5.726494 6.836604 5.725921 6.836635 2.983876 22 H 3.466449 3.906671 2.321677 4.672083 2.245584 23 O 4.526619 5.044683 3.893333 5.543438 2.261021 16 17 18 19 20 16 O 0.000000 17 C 1.457830 0.000000 18 C 2.261020 2.288866 0.000000 19 H 2.064318 3.258955 2.245583 0.000000 20 H 2.083428 1.097224 3.005010 3.908113 0.000000 21 H 2.081849 1.097567 2.983872 3.887061 1.867138 22 H 3.321729 3.258952 1.067190 2.901473 3.908114 23 O 2.334153 1.457829 1.404192 3.321729 2.083425 21 22 23 21 H 0.000000 22 H 3.887052 0.000000 23 O 2.081850 2.064314 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8063052 0.9311382 0.8815672 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6029461832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000377 0.000000 0.000244 Rot= 1.000000 0.000000 -0.000090 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.517778618130E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.67D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.84D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.53D-08 Max=7.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.63D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.79D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002134707 -0.000028821 0.001270842 2 6 0.001254928 -0.000006768 0.000590874 3 6 0.001255233 0.000006745 0.000591038 4 6 0.002134984 0.000029035 0.001271167 5 6 0.001301727 0.000003597 0.000635273 6 6 0.001301669 -0.000003282 0.000635533 7 1 0.000264399 0.000006170 0.000169180 8 1 0.000099699 0.000001011 0.000046037 9 1 0.000099758 -0.000001010 0.000046075 10 1 0.000264442 -0.000006139 0.000169250 11 1 0.000008265 -0.000010885 0.000091681 12 1 0.000106347 -0.000003533 -0.000049358 13 1 0.000008305 0.000010874 0.000091739 14 1 0.000106389 0.000003601 -0.000049431 15 6 -0.002536572 -0.000001529 -0.001663786 16 8 -0.002185908 -0.000013277 -0.001141761 17 6 -0.000470147 0.000000008 0.000297347 18 6 -0.002536751 0.000001142 -0.001663793 19 1 -0.000251608 -0.000001400 -0.000175636 20 1 0.000126626 0.000000010 -0.000045136 21 1 -0.000048454 0.000000003 0.000200285 22 1 -0.000251654 0.000001359 -0.000175645 23 8 -0.002186382 0.000013090 -0.001141775 ------------------------------------------------------------------- Cartesian Forces: Max 0.002536751 RMS 0.000866353 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000115 at pt 45 Maximum DWI gradient std dev = 0.003862369 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 6.18681 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.362520 -1.420792 0.528065 2 6 0 0.694302 -0.731172 1.465110 3 6 0 0.694066 0.730859 1.465215 4 6 0 1.362163 1.420826 0.528338 5 6 0 2.204016 0.771884 -0.530643 6 6 0 2.203990 -0.771439 -0.530970 7 1 0 1.340726 -2.508645 0.492470 8 1 0 0.108289 -1.227106 2.235726 9 1 0 0.107807 1.226497 2.235834 10 1 0 1.340023 2.508676 0.492891 11 1 0 1.884367 1.141144 -1.526287 12 1 0 3.248507 -1.131278 -0.407025 13 1 0 1.883910 -1.140277 -1.526635 14 1 0 3.248494 1.131640 -0.406101 15 6 0 -0.921653 0.672757 -1.247739 16 8 0 -1.810950 1.167010 -0.280038 17 6 0 -2.412778 -0.000136 0.353198 18 6 0 -0.921589 -0.672662 -1.247831 19 1 0 -0.421454 1.450777 -1.780046 20 1 0 -2.135737 -0.000193 1.414954 21 1 0 -3.486458 -0.000176 0.125707 22 1 0 -0.421323 -1.450563 -1.780250 23 8 0 -1.810826 -1.167135 -0.280190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341695 0.000000 3 C 2.440222 1.462030 0.000000 4 C 2.841618 2.440220 1.341695 0.000000 5 C 2.576199 2.919151 2.503014 1.500427 0.000000 6 C 1.500428 2.503021 2.919164 2.576204 1.543322 7 H 1.088653 2.126806 3.443659 3.929693 3.543148 8 H 2.127609 1.087755 2.184136 3.391005 4.005100 9 H 3.391006 2.184138 1.087755 2.127608 3.500594 10 H 3.929690 3.443658 2.126807 1.088653 2.193297 11 H 3.325087 3.724282 3.245648 2.138317 1.108979 12 H 2.124890 3.192012 3.673963 3.308539 2.174458 13 H 2.138300 3.245469 3.723982 3.324812 2.179639 14 H 3.308244 3.673608 3.191794 2.124865 1.111698 15 C 3.571256 3.455702 3.158171 2.988288 3.208404 16 O 4.173807 3.595125 3.084030 3.284286 4.042137 17 C 4.037539 3.380046 3.379855 4.037324 4.763609 18 C 2.988420 3.158256 3.455551 3.571132 3.517168 19 H 4.093390 4.066553 3.506335 2.917331 2.985799 20 H 3.878463 2.923349 2.923140 3.878232 4.818184 21 H 5.068790 4.450519 4.450335 5.068578 5.779997 22 H 2.917413 3.506353 4.066416 4.093320 3.659671 23 O 3.284470 3.084122 3.594900 4.173622 4.465588 6 7 8 9 10 6 C 0.000000 7 H 2.193294 0.000000 8 H 3.500600 2.490017 0.000000 9 H 4.005113 4.302405 2.453603 0.000000 10 H 3.543146 5.017321 4.302408 2.490019 0.000000 11 H 2.179630 4.206173 4.787046 4.161371 2.498706 12 H 1.111694 2.519099 4.105397 4.733688 4.207306 13 H 1.108982 2.498853 4.161217 4.786682 4.205847 14 H 2.174464 4.206981 4.733268 4.105209 2.519261 15 C 3.516973 4.274109 4.099364 3.674465 3.393460 16 O 4.465455 4.903088 3.967914 3.164613 3.510857 17 C 4.763529 4.516725 3.377151 3.376729 4.516323 18 C 3.208253 3.393752 3.674674 4.099071 4.273864 19 H 3.659424 4.893529 4.855730 4.056810 3.064016 20 H 4.818160 4.385100 2.686007 2.685535 4.384693 21 H 5.779902 5.452397 4.345083 4.344664 5.451981 22 H 2.985662 3.064247 4.056906 4.855467 4.893371 23 O 4.042056 3.511258 3.164875 3.967493 4.902764 11 12 13 14 15 11 H 0.000000 12 H 2.877070 0.000000 13 H 2.281421 1.765144 0.000000 14 H 1.765149 2.262919 2.877376 0.000000 15 C 2.858448 4.620777 3.352023 4.278908 0.000000 16 O 3.899894 5.558449 4.530956 5.061138 1.404130 17 C 4.827053 5.823021 4.826512 5.823011 2.288938 18 C 3.352733 4.278666 2.857834 4.620997 1.345419 19 H 2.340315 4.692633 3.477424 3.931678 1.067176 20 H 5.110263 5.795606 5.109823 5.795449 3.002798 21 H 5.733887 6.850033 5.733316 6.850067 2.986205 22 H 3.478168 3.931329 2.339807 4.692933 2.245526 23 O 4.531597 5.061050 3.899413 5.558503 2.260970 16 17 18 19 20 16 O 0.000000 17 C 1.457881 0.000000 18 C 2.260969 2.288936 0.000000 19 H 2.064279 3.259026 2.245525 0.000000 20 H 2.083470 1.097306 3.002798 3.905395 0.000000 21 H 2.081894 1.097516 2.986201 3.889912 1.867246 22 H 3.321655 3.259023 1.067177 2.901340 3.905396 23 O 2.334146 1.457880 1.404128 3.321655 2.083467 21 22 23 21 H 0.000000 22 H 3.889904 0.000000 23 O 2.081895 2.064275 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8021628 0.9230914 0.8752971 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0735678286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000395 0.000000 0.000255 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.522983630466E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.09D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.63D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.41D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.31D-08 Max=7.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.60D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-09 Max=2.76D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001858050 -0.000018893 0.001081355 2 6 0.001217024 -0.000003783 0.000584964 3 6 0.001217239 0.000003796 0.000585084 4 6 0.001858262 0.000019084 0.001081609 5 6 0.001206058 0.000002583 0.000587985 6 6 0.001205951 -0.000002307 0.000588131 7 1 0.000220019 0.000004887 0.000137899 8 1 0.000100149 0.000000948 0.000048180 9 1 0.000100190 -0.000000946 0.000048207 10 1 0.000220051 -0.000004862 0.000137953 11 1 0.000022157 -0.000008525 0.000079543 12 1 0.000098560 -0.000002979 -0.000030485 13 1 0.000022169 0.000008527 0.000079586 14 1 0.000098601 0.000003027 -0.000030525 15 6 -0.002272528 -0.000001276 -0.001461997 16 8 -0.002038065 -0.000013431 -0.001062777 17 6 -0.000444778 0.000000004 0.000247022 18 6 -0.002272704 0.000000918 -0.001462011 19 1 -0.000225744 -0.000001474 -0.000154882 20 1 0.000113482 0.000000008 -0.000049141 21 1 -0.000039816 0.000000004 0.000182015 22 1 -0.000225788 0.000001436 -0.000154890 23 8 -0.002038540 0.000013255 -0.001062827 ------------------------------------------------------------------- Cartesian Forces: Max 0.002272704 RMS 0.000783157 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000103 at pt 45 Maximum DWI gradient std dev = 0.004065824 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 6.44461 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.373388 -1.420870 0.534317 2 6 0 0.701759 -0.731173 1.468748 3 6 0 0.701524 0.730860 1.468854 4 6 0 1.373032 1.420905 0.534592 5 6 0 2.211252 0.771867 -0.527090 6 6 0 2.211225 -0.771421 -0.527416 7 1 0 1.355709 -2.508902 0.501717 8 1 0 0.115717 -1.227044 2.239387 9 1 0 0.115237 1.226435 2.239496 10 1 0 1.355009 2.508936 0.502141 11 1 0 1.886207 1.140708 -1.521245 12 1 0 3.256122 -1.131622 -0.408673 13 1 0 1.885749 -1.139840 -1.521590 14 1 0 3.256113 1.131987 -0.407751 15 6 0 -0.935105 0.672749 -1.256372 16 8 0 -1.820143 1.167006 -0.284862 17 6 0 -2.415492 -0.000136 0.354587 18 6 0 -0.935042 -0.672656 -1.256464 19 1 0 -0.437167 1.450707 -1.790865 20 1 0 -2.127309 -0.000192 1.413462 21 1 0 -3.491409 -0.000176 0.138212 22 1 0 -0.437039 -1.450496 -1.791070 23 8 0 -1.820022 -1.167131 -0.285014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341614 0.000000 3 C 2.440226 1.462033 0.000000 4 C 2.841774 2.440224 1.341614 0.000000 5 C 2.576179 2.919087 2.502948 1.500343 0.000000 6 C 1.500344 2.502954 2.919099 2.576183 1.543288 7 H 1.088664 2.126763 3.443744 3.929982 3.543140 8 H 2.127573 1.087758 2.184097 3.390988 4.005035 9 H 3.390988 2.184099 1.087757 2.127572 3.500558 10 H 3.929980 3.443743 2.126765 1.088664 2.193142 11 H 3.324154 3.721144 3.242242 2.137363 1.109073 12 H 2.125461 3.195284 3.676944 3.309255 2.174637 13 H 2.137345 3.242061 3.720841 3.323879 2.179359 14 H 3.308961 3.676593 3.195069 2.125436 1.111603 15 C 3.594293 3.475140 3.179431 3.015755 3.231290 16 O 4.191276 3.610848 3.102345 3.306407 4.057949 17 C 4.050481 3.390137 3.389946 4.050268 4.772851 18 C 3.015886 3.179516 3.474991 3.594173 3.538050 19 H 4.114673 4.084462 3.527118 2.947109 3.011988 20 H 3.878930 2.922502 2.922294 3.878700 4.815073 21 H 5.083455 4.459522 4.459339 5.083244 5.793014 22 H 2.947193 3.527138 4.084329 4.114608 3.681031 23 O 3.306592 3.102438 3.610626 4.191094 4.479897 6 7 8 9 10 6 C 0.000000 7 H 2.193140 0.000000 8 H 3.500563 2.490028 0.000000 9 H 4.005046 4.302487 2.453479 0.000000 10 H 3.543139 5.017838 4.302489 2.490029 0.000000 11 H 2.179351 4.206359 4.783642 4.157746 2.499661 12 H 1.111600 2.517395 4.108950 4.736917 4.206836 13 H 1.109075 2.499808 4.157591 4.783276 4.206035 14 H 2.174643 4.206511 4.736502 4.108763 2.517555 15 C 3.537851 4.296697 4.115066 3.692002 3.421778 16 O 4.479761 4.921081 3.981314 3.181448 3.535779 17 C 4.772769 4.531834 3.385970 3.385550 4.531433 18 C 3.231139 3.422066 3.692210 4.114774 4.296457 19 H 3.680779 4.914147 4.870211 4.074219 3.096710 20 H 4.815047 4.388202 2.686723 2.686254 4.387797 21 H 5.792919 5.469954 4.351034 4.350617 5.469538 22 H 3.011854 3.096941 4.074316 4.869952 4.913995 23 O 4.057868 3.536179 3.181709 3.980897 4.920762 11 12 13 14 15 11 H 0.000000 12 H 2.877146 0.000000 13 H 2.280548 1.765382 0.000000 14 H 1.765386 2.263609 2.877452 0.000000 15 C 2.872097 4.641199 3.363485 4.300855 0.000000 16 O 3.907219 5.573821 4.537033 5.077863 1.404070 17 C 4.829584 5.833527 4.829041 5.833520 2.288997 18 C 3.364200 4.300610 2.871482 4.641425 1.345405 19 H 2.359419 4.713731 3.489897 3.956627 1.067166 20 H 5.101222 5.794966 5.100780 5.794814 3.000369 21 H 5.742313 6.863557 5.741742 6.863593 2.988709 22 H 3.490647 3.956279 2.358913 4.714039 2.245471 23 O 4.537678 5.077774 3.906738 5.573881 2.260923 16 17 18 19 20 16 O 0.000000 17 C 1.457929 0.000000 18 C 2.260922 2.288996 0.000000 19 H 2.064256 3.259092 2.245470 0.000000 20 H 2.083508 1.097390 3.000369 3.902486 0.000000 21 H 2.081931 1.097458 2.988706 3.892916 1.867359 22 H 3.321589 3.259089 1.067166 2.901203 3.902488 23 O 2.334137 1.457928 1.404069 3.321589 2.083505 21 22 23 21 H 0.000000 22 H 3.892907 0.000000 23 O 2.081932 2.064253 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7981383 0.9150312 0.8689664 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5425751727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000409 0.000000 0.000263 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.527666737755E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.58D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.12D-08 Max=7.39D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.57D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001621034 -0.000012420 0.000922654 2 6 0.001166710 -0.000001671 0.000570884 3 6 0.001166845 0.000001711 0.000570961 4 6 0.001621184 0.000012594 0.000922850 5 6 0.001111640 0.000001766 0.000540383 6 6 0.001111475 -0.000001524 0.000540430 7 1 0.000183513 0.000003586 0.000112420 8 1 0.000098618 0.000000889 0.000048921 9 1 0.000098642 -0.000000886 0.000048936 10 1 0.000183535 -0.000003564 0.000112459 11 1 0.000031627 -0.000006612 0.000068878 12 1 0.000091035 -0.000002494 -0.000016476 13 1 0.000031612 0.000006629 0.000068910 14 1 0.000091079 0.000002524 -0.000016483 15 6 -0.002036647 -0.000001089 -0.001287021 16 8 -0.001886213 -0.000013738 -0.000978795 17 6 -0.000424311 -0.000000001 0.000197878 18 6 -0.002036819 0.000000756 -0.001287042 19 1 -0.000202302 -0.000001493 -0.000136495 20 1 0.000099343 0.000000006 -0.000051747 21 1 -0.000032572 0.000000004 0.000162871 22 1 -0.000202343 0.000001458 -0.000136504 23 8 -0.001886688 0.000013572 -0.000978872 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036819 RMS 0.000707687 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000093 at pt 45 Maximum DWI gradient std dev = 0.004355323 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 6.70242 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.383935 -1.420922 0.540263 2 6 0 0.709667 -0.731172 1.472654 3 6 0 0.709433 0.730859 1.472759 4 6 0 1.383579 1.420957 0.540538 5 6 0 2.218646 0.771853 -0.523477 6 6 0 2.218618 -0.771405 -0.523803 7 1 0 1.369630 -2.509085 0.510117 8 1 0 0.123782 -1.226978 2.243455 9 1 0 0.123303 1.226369 2.243565 10 1 0 1.368931 2.509121 0.510544 11 1 0 1.888913 1.140324 -1.516316 12 1 0 3.263819 -1.131927 -0.409540 13 1 0 1.888453 -1.139453 -1.516659 14 1 0 3.263813 1.132294 -0.408616 15 6 0 -0.948500 0.672743 -1.264823 16 8 0 -1.829558 1.166999 -0.289781 17 6 0 -2.418380 -0.000136 0.355797 18 6 0 -0.948438 -0.672652 -1.264916 19 1 0 -0.452808 1.450635 -1.801481 20 1 0 -2.119103 -0.000192 1.411680 21 1 0 -3.496408 -0.000176 0.150529 22 1 0 -0.452684 -1.450427 -1.801687 23 8 0 -1.829439 -1.167126 -0.289934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341546 0.000000 3 C 2.440218 1.462031 0.000000 4 C 2.841879 2.440216 1.341546 0.000000 5 C 2.576149 2.919013 2.502871 1.500267 0.000000 6 C 1.500268 2.502877 2.919023 2.576153 1.543258 7 H 1.088675 2.126736 3.443803 3.930185 3.543120 8 H 2.127549 1.087759 2.184052 3.390955 4.004959 9 H 3.390955 2.184054 1.087759 2.127549 3.500510 10 H 3.930183 3.443803 2.126737 1.088675 2.193015 11 H 3.323326 3.718475 3.239353 2.136531 1.109155 12 H 2.125937 3.197960 3.679390 3.309859 2.174797 13 H 2.136513 3.239169 3.718168 3.323049 2.179112 14 H 3.309565 3.679041 3.197746 2.125911 1.111523 15 C 3.616907 3.494893 3.201012 3.042655 3.254264 16 O 4.208662 3.627243 3.121416 3.328389 4.074152 17 C 4.063281 3.400950 3.400761 4.063069 4.782374 18 C 3.042785 3.201098 3.494745 3.616790 3.559038 19 H 4.135605 4.102632 3.548173 2.976282 3.038208 20 H 3.879319 2.922326 2.922120 3.879090 4.812168 21 H 5.097857 4.469165 4.468982 5.097646 5.806217 22 H 2.976368 3.548196 4.102502 4.135544 3.702479 23 O 3.328575 3.121511 3.627024 4.208485 4.494572 6 7 8 9 10 6 C 0.000000 7 H 2.193012 0.000000 8 H 3.500515 2.490061 0.000000 9 H 4.004968 4.302533 2.453346 0.000000 10 H 3.543119 5.018206 4.302535 2.490061 0.000000 11 H 2.179104 4.206456 4.780762 4.154695 2.500429 12 H 1.111520 2.516006 4.111843 4.739553 4.206469 13 H 1.109158 2.500577 4.154537 4.780392 4.206131 14 H 2.174803 4.206143 4.739139 4.111657 2.516165 15 C 3.558836 4.318353 4.131191 3.709994 3.448869 16 O 4.494430 4.938445 3.995490 3.199224 3.559795 17 C 4.782290 4.546170 3.395730 3.395311 4.545771 18 C 3.254112 3.449155 3.710202 4.130902 4.318117 19 H 3.702221 4.933979 4.885036 4.092016 3.128031 20 H 4.812140 4.390743 2.688380 2.687912 4.390339 21 H 5.806121 5.486552 4.357884 4.357467 5.486137 22 H 3.038077 3.128262 4.092116 4.884778 4.933833 23 O 4.074071 3.560194 3.199486 3.995076 4.938129 11 12 13 14 15 11 H 0.000000 12 H 2.877228 0.000000 13 H 2.279777 1.765616 0.000000 14 H 1.765620 2.264221 2.877535 0.000000 15 C 2.886658 4.661756 3.375763 4.322946 0.000000 16 O 3.915626 5.589444 4.544068 5.094875 1.404016 17 C 4.833035 5.844148 4.832488 5.844146 2.289044 18 C 3.376484 4.322697 2.886040 4.661989 1.345395 19 H 2.379342 4.735023 3.503025 3.981794 1.067159 20 H 5.092949 5.794265 5.092503 5.794117 2.997803 21 H 5.751590 6.877150 5.751016 6.877188 2.991300 22 H 3.503784 3.981445 2.378837 4.735339 2.245419 23 O 4.544720 5.094784 3.915142 5.589511 2.260880 16 17 18 19 20 16 O 0.000000 17 C 1.457973 0.000000 18 C 2.260879 2.289042 0.000000 19 H 2.064249 3.259149 2.245418 0.000000 20 H 2.083540 1.097477 2.997803 3.899467 0.000000 21 H 2.081960 1.097396 2.991297 3.895984 1.867476 22 H 3.321530 3.259147 1.067159 2.901062 3.899469 23 O 2.334125 1.457973 1.404015 3.321530 2.083537 21 22 23 21 H 0.000000 22 H 3.895976 0.000000 23 O 2.081961 2.064246 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7942257 0.9069761 0.8625910 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.0107984420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000419 0.000000 0.000267 Rot= 1.000000 0.000000 -0.000077 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) = -0.531881346902E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.54D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.61D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.94D-08 Max=7.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.55D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.71D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001418831 -0.000008246 0.000790734 2 6 0.001106519 -0.000000298 0.000549449 3 6 0.001106582 0.000000357 0.000549484 4 6 0.001418927 0.000008406 0.000790876 5 6 0.001019159 0.000001175 0.000493144 6 6 0.001018932 -0.000000960 0.000493097 7 1 0.000153851 0.000002486 0.000092012 8 1 0.000095463 0.000000831 0.000048438 9 1 0.000095472 -0.000000826 0.000048445 10 1 0.000153860 -0.000002466 0.000092038 11 1 0.000037391 -0.000005104 0.000059668 12 1 0.000083678 -0.000002072 -0.000006578 13 1 0.000037350 0.000005131 0.000059693 14 1 0.000083726 0.000002086 -0.000006554 15 6 -0.001825458 -0.000000947 -0.001134791 16 8 -0.001733225 -0.000013944 -0.000892723 17 6 -0.000407422 -0.000000001 0.000151211 18 6 -0.001825631 0.000000633 -0.001134818 19 1 -0.000181178 -0.000001478 -0.000120291 20 1 0.000084864 0.000000003 -0.000052908 21 1 -0.000026779 0.000000005 0.000143497 22 1 -0.000181217 0.000001446 -0.000120300 23 8 -0.001733695 0.000013784 -0.000892821 ------------------------------------------------------------------- Cartesian Forces: Max 0.001825631 RMS 0.000638889 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.004677865 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 6.96024 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.394211 -1.420955 0.545946 2 6 0 0.717968 -0.731168 1.476795 3 6 0 0.717734 0.730856 1.476901 4 6 0 1.393856 1.420992 0.546222 5 6 0 2.226165 0.771841 -0.519826 6 6 0 2.226135 -0.771391 -0.520152 7 1 0 1.382650 -2.509215 0.517794 8 1 0 0.132398 -1.226907 2.247881 9 1 0 0.131920 1.226299 2.247991 10 1 0 1.381950 2.509253 0.518222 11 1 0 1.892339 1.139984 -1.511500 12 1 0 3.271581 -1.132197 -0.409766 13 1 0 1.891874 -1.139111 -1.511841 14 1 0 3.271580 1.132565 -0.408839 15 6 0 -0.961844 0.672738 -1.273113 16 8 0 -1.839138 1.166990 -0.294752 17 6 0 -2.421471 -0.000136 0.356794 18 6 0 -0.961783 -0.672650 -1.273206 19 1 0 -0.468374 1.450563 -1.811904 20 1 0 -2.111289 -0.000192 1.409616 21 1 0 -3.501462 -0.000176 0.162484 22 1 0 -0.468253 -1.450357 -1.812111 23 8 0 -1.839022 -1.167117 -0.294906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341488 0.000000 3 C 2.440203 1.462024 0.000000 4 C 2.841947 2.440201 1.341488 0.000000 5 C 2.576115 2.918936 2.502790 1.500198 0.000000 6 C 1.500199 2.502795 2.918945 2.576118 1.543232 7 H 1.088686 2.126720 3.443844 3.930326 3.543092 8 H 2.127536 1.087760 2.184002 3.390912 4.004878 9 H 3.390912 2.184003 1.087760 2.127535 3.500458 10 H 3.930324 3.443844 2.126721 1.088686 2.192907 11 H 3.322593 3.716217 3.236916 2.135807 1.109229 12 H 2.126332 3.200137 3.681388 3.310368 2.174941 13 H 2.135788 3.236729 3.715906 3.322314 2.178894 14 H 3.310074 3.681039 3.199924 2.126307 1.111455 15 C 3.639165 3.514928 3.222877 3.069069 3.277295 16 O 4.225964 3.644197 3.141108 3.350225 4.090659 17 C 4.076019 3.412461 3.412272 4.075808 4.792174 18 C 3.069199 3.222964 3.514782 3.639051 3.580104 19 H 4.156236 4.121032 3.569464 3.004919 3.064420 20 H 3.879823 2.922933 2.922727 3.879595 4.809604 21 H 5.112071 4.479437 4.479254 5.111860 5.819559 22 H 3.005008 3.569490 4.120905 4.156180 3.723984 23 O 3.350412 3.141206 3.643982 4.225790 4.509533 6 7 8 9 10 6 C 0.000000 7 H 2.192905 0.000000 8 H 3.500462 2.490109 0.000000 9 H 4.004887 4.302554 2.453206 0.000000 10 H 3.543091 5.018468 4.302556 2.490110 0.000000 11 H 2.178886 4.206480 4.778338 4.152144 2.501033 12 H 1.111452 2.514878 4.114186 4.741692 4.206189 13 H 1.109231 2.501182 4.151983 4.777963 4.206154 14 H 2.174947 4.205861 4.741279 4.114000 2.515038 15 C 3.579897 4.339219 4.147700 3.728394 3.474916 16 O 4.509386 4.955263 4.010321 3.217783 3.583016 17 C 4.792088 4.559905 3.406380 3.405961 4.559507 18 C 3.277142 3.475200 3.728603 4.147411 4.338987 19 H 3.723719 4.953143 4.900166 4.110158 3.158167 20 H 4.809574 4.392966 2.691031 2.690565 4.392564 21 H 5.819462 5.502370 4.365626 4.365208 5.501954 22 H 3.064291 3.158398 4.110261 4.899911 4.953001 23 O 4.090579 3.583417 3.218048 4.009909 4.954950 11 12 13 14 15 11 H 0.000000 12 H 2.877314 0.000000 13 H 2.279095 1.765846 0.000000 14 H 1.765849 2.264762 2.877622 0.000000 15 C 2.901983 4.682419 3.388730 4.345145 0.000000 16 O 3.924936 5.605260 4.551906 5.112107 1.403966 17 C 4.837288 5.854914 4.836735 5.854916 2.289076 18 C 3.389460 4.344892 2.901360 4.682659 1.345388 19 H 2.399931 4.756459 3.516705 4.007115 1.067155 20 H 5.085465 5.793693 5.085013 5.793548 2.995179 21 H 5.761535 6.890796 5.760956 6.890836 2.993897 22 H 3.517475 4.006764 2.399424 4.756786 2.245370 23 O 4.552568 5.112013 3.924448 5.605334 2.260840 16 17 18 19 20 16 O 0.000000 17 C 1.458015 0.000000 18 C 2.260840 2.289075 0.000000 19 H 2.064257 3.259198 2.245369 0.000000 20 H 2.083566 1.097563 2.995179 3.896415 0.000000 21 H 2.081985 1.097332 2.993894 3.899035 1.867597 22 H 3.321477 3.259195 1.067155 2.900920 3.896418 23 O 2.334107 1.458014 1.403965 3.321477 2.083564 21 22 23 21 H 0.000000 22 H 3.899027 0.000000 23 O 2.081986 2.064254 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7904197 0.8989409 0.8561842 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4789119585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000426 0.000000 0.000267 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.535672929570E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.05D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.63D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.55D-07 Max=4.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.78D-08 Max=7.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.69D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001246453 -0.000005574 0.000681458 2 6 0.001039056 0.000000515 0.000521937 3 6 0.001039059 -0.000000443 0.000521934 4 6 0.001246492 0.000005720 0.000681549 5 6 0.000929399 0.000000781 0.000446969 6 6 0.000929106 -0.000000590 0.000446839 7 1 0.000129941 0.000001659 0.000075873 8 1 0.000091046 0.000000773 0.000046953 9 1 0.000091043 -0.000000767 0.000046951 10 1 0.000129942 -0.000001641 0.000075889 11 1 0.000040188 -0.000003938 0.000051802 12 1 0.000076485 -0.000001707 -0.000000008 13 1 0.000040120 0.000003976 0.000051822 14 1 0.000076538 0.000001709 0.000000044 15 6 -0.001635890 -0.000000813 -0.001001792 16 8 -0.001581759 -0.000013903 -0.000807099 17 6 -0.000392769 -0.000000006 0.000108197 18 6 -0.001636062 0.000000521 -0.001001828 19 1 -0.000162200 -0.000001442 -0.000106032 20 1 0.000070631 0.000000001 -0.000052695 21 1 -0.000022358 0.000000006 0.000124488 22 1 -0.000162237 0.000001412 -0.000106041 23 8 -0.001582224 0.000013751 -0.000807210 ------------------------------------------------------------------- Cartesian Forces: Max 0.001636062 RMS 0.000575934 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 45 Maximum DWI gradient std dev = 0.004983336 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 7.21806 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404272 -1.420975 0.551415 2 6 0 0.726606 -0.731163 1.481139 3 6 0 0.726372 0.730852 1.481244 4 6 0 1.403917 1.421013 0.551692 5 6 0 2.233777 0.771830 -0.516157 6 6 0 2.233744 -0.771378 -0.516485 7 1 0 1.394938 -2.509309 0.524878 8 1 0 0.141485 -1.226833 2.252609 9 1 0 0.141005 1.226225 2.252719 10 1 0 1.394238 2.509348 0.525308 11 1 0 1.896339 1.139685 -1.506790 12 1 0 3.279394 -1.132437 -0.409495 13 1 0 1.895865 -1.138807 -1.507129 14 1 0 3.279398 1.132804 -0.408561 15 6 0 -0.975143 0.672735 -1.281261 16 8 0 -1.848831 1.166977 -0.299738 17 6 0 -2.424793 -0.000136 0.357555 18 6 0 -0.975084 -0.672649 -1.281354 19 1 0 -0.483872 1.450490 -1.822154 20 1 0 -2.104014 -0.000192 1.407285 21 1 0 -3.506586 -0.000175 0.173927 22 1 0 -0.483755 -1.450288 -1.822362 23 8 0 -1.848718 -1.167106 -0.299892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341439 0.000000 3 C 2.440183 1.462015 0.000000 4 C 2.841989 2.440182 1.341439 0.000000 5 C 2.576078 2.918860 2.502711 1.500136 0.000000 6 C 1.500136 2.502715 2.918868 2.576081 1.543208 7 H 1.088697 2.126712 3.443872 3.930424 3.543060 8 H 2.127530 1.087760 2.183948 3.390862 4.004798 9 H 3.390863 2.183949 1.087760 2.127530 3.500406 10 H 3.930422 3.443872 2.126713 1.088697 2.192816 11 H 3.321945 3.714306 3.234860 2.135175 1.109295 12 H 2.126661 3.201913 3.683024 3.310801 2.175069 13 H 2.135155 3.234670 3.713989 3.321662 2.178702 14 H 3.310504 3.682674 3.201698 2.126635 1.111397 15 C 3.661139 3.535213 3.244991 3.095087 3.300359 16 O 4.243187 3.661603 3.161293 3.371919 4.107392 17 C 4.088777 3.424639 3.424450 4.088566 4.802246 18 C 3.095217 3.245080 3.535070 3.661028 3.601227 19 H 4.176629 4.139639 3.590962 3.033111 3.090602 20 H 3.880620 2.924412 2.924206 3.880393 4.807502 21 H 5.126177 4.490330 4.490146 5.125965 5.833007 22 H 3.033203 3.590993 4.139516 4.176578 3.745525 23 O 3.372109 3.161394 3.661390 4.243017 4.524711 6 7 8 9 10 6 C 0.000000 7 H 2.192814 0.000000 8 H 3.500410 2.490169 0.000000 9 H 4.004805 4.302557 2.453059 0.000000 10 H 3.543059 5.018656 4.302558 2.490169 0.000000 11 H 2.178694 4.206452 4.776296 4.150011 2.501500 12 H 1.111393 2.513962 4.116089 4.743433 4.205980 13 H 1.109298 2.501651 4.149847 4.775916 4.206122 14 H 2.175075 4.205649 4.743017 4.115902 2.514123 15 C 3.601014 4.359452 4.164548 3.747153 3.500115 16 O 4.524557 4.971630 4.025688 3.236973 3.605573 17 C 4.802158 4.573214 3.417864 3.417444 4.572816 18 C 3.300204 3.500400 3.747365 4.164259 4.359222 19 H 3.745251 4.971770 4.915570 4.128602 3.187327 20 H 4.807470 4.395108 2.694715 2.694248 4.394706 21 H 5.832907 5.517595 4.374246 4.373826 5.517177 22 H 3.090474 3.187561 4.128710 4.915316 4.971632 23 O 4.107311 3.605975 3.237243 4.025277 4.971321 11 12 13 14 15 11 H 0.000000 12 H 2.877401 0.000000 13 H 2.278492 1.766068 0.000000 14 H 1.766071 2.265241 2.877713 0.000000 15 C 2.917931 4.703160 3.402263 4.367424 0.000000 16 O 3.934974 5.621214 4.560393 5.129498 1.403921 17 C 4.842226 5.865852 4.841663 5.865857 2.289095 18 C 3.403006 4.367165 2.917298 4.703408 1.345384 19 H 2.421045 4.778001 3.530843 4.032539 1.067153 20 H 5.078777 5.793423 5.078316 5.793281 2.992567 21 H 5.771975 6.904486 5.771387 6.904528 2.996428 22 H 3.531628 4.032185 2.420534 4.778338 2.245324 23 O 4.561068 5.129401 3.934479 5.621296 2.260803 16 17 18 19 20 16 O 0.000000 17 C 1.458053 0.000000 18 C 2.260803 2.289094 0.000000 19 H 2.064278 3.259236 2.245323 0.000000 20 H 2.083586 1.097648 2.992568 3.893407 0.000000 21 H 2.082007 1.097268 2.996425 3.901995 1.867720 22 H 3.321430 3.259234 1.067153 2.900778 3.893409 23 O 2.334083 1.458053 1.403920 3.321430 2.083583 21 22 23 21 H 0.000000 22 H 3.901987 0.000000 23 O 2.082008 2.064275 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7867156 0.8909371 0.8497565 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9474396860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000428 0.000000 0.000264 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.539080631780E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.47D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.61D-06 Max=1.84D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.50D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.62D-08 Max=6.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.50D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001099025 -0.000003853 0.000590799 2 6 0.000966852 0.000000927 0.000489884 3 6 0.000966793 -0.000000846 0.000489843 4 6 0.001099017 0.000003991 0.000590846 5 6 0.000843155 0.000000549 0.000402524 6 6 0.000842790 -0.000000380 0.000402317 7 1 0.000110718 0.000001090 0.000063200 8 1 0.000085719 0.000000713 0.000044705 9 1 0.000085701 -0.000000706 0.000044693 10 1 0.000110710 -0.000001074 0.000063206 11 1 0.000040732 -0.000003053 0.000045117 12 1 0.000069499 -0.000001398 0.000003998 13 1 0.000040639 0.000003103 0.000045133 14 1 0.000069560 0.000001386 0.000004078 15 6 -0.001465223 -0.000000688 -0.000885060 16 8 -0.001434191 -0.000013548 -0.000723984 17 6 -0.000379096 -0.000000009 0.000069771 18 6 -0.001465394 0.000000414 -0.000885103 19 1 -0.000145164 -0.000001392 -0.000093475 20 1 0.000057146 0.000000000 -0.000051275 21 1 -0.000019139 0.000000006 0.000106369 22 1 -0.000145200 0.000001365 -0.000093484 23 8 -0.001434648 0.000013402 -0.000724103 ------------------------------------------------------------------- Cartesian Forces: Max 0.001465394 RMS 0.000518183 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000071 at pt 45 Maximum DWI gradient std dev = 0.005237472 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 7.47589 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414171 -1.420987 0.556715 2 6 0 0.735528 -0.731157 1.485653 3 6 0 0.735292 0.730847 1.485757 4 6 0 1.413816 1.421026 0.556992 5 6 0 2.241455 0.771820 -0.512487 6 6 0 2.241418 -0.771367 -0.512817 7 1 0 1.406658 -2.509376 0.531496 8 1 0 0.150964 -1.226757 2.257590 9 1 0 0.150481 1.226150 2.257698 10 1 0 1.405957 2.509417 0.531926 11 1 0 1.900778 1.139420 -1.502173 12 1 0 3.287242 -1.132652 -0.408857 13 1 0 1.900291 -1.138536 -1.502512 14 1 0 3.287252 1.133016 -0.407912 15 6 0 -0.988410 0.672733 -1.289286 16 8 0 -1.858594 1.166963 -0.304708 17 6 0 -2.428367 -0.000136 0.358062 18 6 0 -0.988352 -0.672649 -1.289379 19 1 0 -0.499316 1.450418 -1.832250 20 1 0 -2.097399 -0.000192 1.404709 21 1 0 -3.511795 -0.000174 0.184738 22 1 0 -0.499203 -1.450219 -1.832460 23 8 0 -1.858485 -1.167092 -0.304863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341397 0.000000 3 C 2.440161 1.462004 0.000000 4 C 2.842013 2.440160 1.341397 0.000000 5 C 2.576042 2.918787 2.502635 1.500080 0.000000 6 C 1.500080 2.502639 2.918794 2.576045 1.543187 7 H 1.088708 2.126710 3.443892 3.930492 3.543026 8 H 2.127532 1.087760 2.183891 3.390809 4.004721 9 H 3.390809 2.183892 1.087760 2.127531 3.500358 10 H 3.930490 3.443892 2.126710 1.088708 2.192737 11 H 3.321369 3.712677 3.233112 2.134618 1.109355 12 H 2.126937 3.203375 3.684378 3.311172 2.175184 13 H 2.134598 3.232918 3.712354 3.321080 2.178532 14 H 3.310872 3.684024 3.203158 2.126912 1.111347 15 C 3.682903 3.555720 3.267321 3.120797 3.323441 16 O 4.260343 3.679364 3.181857 3.393486 4.124283 17 C 4.101631 3.437453 3.437263 4.101420 4.812588 18 C 3.120928 3.267413 3.555578 3.682795 3.622389 19 H 4.196851 4.158436 3.612647 3.060951 3.116745 20 H 3.881865 2.926830 2.926624 3.881639 4.805965 21 H 5.140254 4.501829 4.501644 5.140042 5.846536 22 H 3.061047 3.612683 4.158316 4.196805 3.767093 23 O 3.393678 3.181962 3.679154 4.260176 4.540043 6 7 8 9 10 6 C 0.000000 7 H 2.192735 0.000000 8 H 3.500362 2.490237 0.000000 9 H 4.004727 4.302547 2.452907 0.000000 10 H 3.543025 5.018793 4.302548 2.490237 0.000000 11 H 2.178525 4.206385 4.774564 4.148215 2.501858 12 H 1.111343 2.513211 4.117650 4.744863 4.205826 13 H 1.109358 2.502012 4.148047 4.774175 4.206051 14 H 2.175190 4.205490 4.744443 4.117461 2.513373 15 C 3.622169 4.379202 4.181693 3.766223 3.524657 16 O 4.539882 4.987642 4.041483 3.256656 3.627593 17 C 4.812496 4.586260 3.430124 3.429702 4.585861 18 C 3.323282 3.524943 3.766439 4.181403 4.378974 19 H 3.766810 4.989991 4.931219 4.147313 3.215722 20 H 4.805929 4.397377 2.699445 2.698976 4.396975 21 H 5.846433 5.532406 4.383722 4.383298 5.531986 22 H 3.116616 3.215961 4.147428 4.930966 4.989857 23 O 4.124202 3.627999 3.256932 4.041073 4.987335 11 12 13 14 15 11 H 0.000000 12 H 2.877488 0.000000 13 H 2.277956 1.766281 0.000000 14 H 1.766284 2.265669 2.877805 0.000000 15 C 2.934369 4.723957 3.416248 4.389757 0.000000 16 O 3.945575 5.637261 4.569385 5.146993 1.403880 17 C 4.847738 5.876985 4.847161 5.876994 2.289101 18 C 3.417009 4.389491 2.933724 4.724215 1.345382 19 H 2.442565 4.799617 3.545353 4.058027 1.067154 20 H 5.072879 5.793604 5.072405 5.793465 2.990032 21 H 5.782758 6.918220 5.782159 6.918266 2.998837 22 H 3.546158 4.057667 2.442046 4.799968 2.245281 23 O 4.570077 5.146893 3.945070 5.637351 2.260768 16 17 18 19 20 16 O 0.000000 17 C 1.458089 0.000000 18 C 2.260768 2.289100 0.000000 19 H 2.064309 3.259266 2.245280 0.000000 20 H 2.083599 1.097730 2.990033 3.890507 0.000000 21 H 2.082028 1.097204 2.998834 3.904803 1.867845 22 H 3.321387 3.259264 1.067154 2.900638 3.890510 23 O 2.334055 1.458089 1.403879 3.321387 2.083596 21 22 23 21 H 0.000000 22 H 3.904795 0.000000 23 O 2.082028 2.064306 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831090 0.8829735 0.8433168 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.4167854203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000428 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.542138709844E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.03D-04 Max=5.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.59D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.45D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.48D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000972067 -0.000002739 0.000515069 2 6 0.000892214 0.000001079 0.000454863 3 6 0.000892099 -0.000000992 0.000454784 4 6 0.000972011 0.000002869 0.000515074 5 6 0.000761133 0.000000439 0.000360376 6 6 0.000760697 -0.000000286 0.000360098 7 1 0.000095196 0.000000727 0.000053244 8 1 0.000079796 0.000000653 0.000041920 9 1 0.000079766 -0.000000646 0.000041901 10 1 0.000095177 -0.000000711 0.000053241 11 1 0.000039680 -0.000002392 0.000039433 12 1 0.000062785 -0.000001136 0.000006137 13 1 0.000039561 0.000002452 0.000039447 14 1 0.000062854 0.000001113 0.000006245 15 6 -0.001311105 -0.000000566 -0.000782100 16 8 -0.001292524 -0.000012892 -0.000644961 17 6 -0.000365312 -0.000000011 0.000036576 18 6 -0.001311285 0.000000308 -0.000782155 19 1 -0.000129857 -0.000001340 -0.000082389 20 1 0.000044796 -0.000000002 -0.000048878 21 1 -0.000016888 0.000000007 0.000089565 22 1 -0.000129892 0.000001314 -0.000082399 23 8 -0.001292969 0.000012754 -0.000645090 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311285 RMS 0.000465152 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.005423733 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 7.73372 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.423957 -1.420992 0.561888 2 6 0 0.744686 -0.731151 1.490306 3 6 0 0.744450 0.730841 1.490410 4 6 0 1.423601 1.421033 0.562165 5 6 0 2.249177 0.771812 -0.508828 6 6 0 2.249135 -0.771357 -0.509161 7 1 0 1.417956 -2.509426 0.537759 8 1 0 0.160766 -1.226678 2.262775 9 1 0 0.160279 1.226072 2.262880 10 1 0 1.417252 2.509468 0.538187 11 1 0 1.905540 1.139184 -1.497637 12 1 0 3.295113 -1.132847 -0.407966 13 1 0 1.905036 -1.138292 -1.497976 14 1 0 3.295131 1.133207 -0.407006 15 6 0 -1.001652 0.672732 -1.297205 16 8 0 -1.868391 1.166946 -0.309638 17 6 0 -2.432210 -0.000136 0.358305 18 6 0 -1.001596 -0.672651 -1.297299 19 1 0 -0.514722 1.450348 -1.842216 20 1 0 -2.091533 -0.000193 1.401914 21 1 0 -3.517107 -0.000173 0.194830 22 1 0 -0.514614 -1.450152 -1.842427 23 8 0 -1.868285 -1.167077 -0.309794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341361 0.000000 3 C 2.440137 1.461992 0.000000 4 C 2.842025 2.440137 1.341361 0.000000 5 C 2.576006 2.918720 2.502565 1.500030 0.000000 6 C 1.500030 2.502569 2.918726 2.576009 1.543169 7 H 1.088718 2.126711 3.443906 3.930539 3.542992 8 H 2.127540 1.087759 2.183831 3.390753 4.004648 9 H 3.390753 2.183833 1.087759 2.127539 3.500316 10 H 3.930537 3.443906 2.126712 1.088718 2.192667 11 H 3.320854 3.711272 3.231609 2.134125 1.109411 12 H 2.127174 3.204602 3.685519 3.311497 2.175288 13 H 2.134103 3.231409 3.710939 3.320558 2.178381 14 H 3.311190 3.685158 3.204381 2.127148 1.111303 15 C 3.704522 3.576422 3.289839 3.146278 3.346527 16 O 4.277445 3.697397 3.202701 3.414940 4.141277 17 C 4.114645 3.450867 3.450675 4.114434 4.823195 18 C 3.146410 3.289934 3.576281 3.704416 3.643581 19 H 4.216964 4.177409 3.634501 3.088528 3.142845 20 H 3.883681 2.930231 2.930024 3.883455 4.805069 21 H 5.154374 4.513920 4.513732 5.154160 5.860130 22 H 3.088630 3.634543 4.177292 4.216923 3.788687 23 O 3.415136 3.202813 3.697189 4.277282 4.555479 6 7 8 9 10 6 C 0.000000 7 H 2.192666 0.000000 8 H 3.500319 2.490311 0.000000 9 H 4.004654 4.302527 2.452751 0.000000 10 H 3.542991 5.018894 4.302528 2.490311 0.000000 11 H 2.178373 4.206296 4.773075 4.146682 2.502136 12 H 1.111299 2.512585 4.118955 4.746061 4.205714 13 H 1.109414 2.502293 4.146509 4.772675 4.205954 14 H 2.175295 4.205370 4.745633 4.118763 2.512751 15 C 3.643353 4.398604 4.199099 3.785561 3.548712 16 O 4.555310 5.003386 4.057613 3.276713 3.649194 17 C 4.823098 4.599187 3.443100 3.442673 4.598786 18 C 3.346365 3.549002 3.785784 4.198806 4.398376 19 H 3.788392 5.007927 4.947090 4.166262 3.243544 20 H 4.805028 4.399946 2.705217 2.704745 4.399544 21 H 5.860024 5.546963 4.394026 4.393595 5.546539 22 H 3.142716 3.243789 4.166384 4.946837 5.007796 23 O 4.141194 3.649606 3.276997 4.057202 5.003079 11 12 13 14 15 11 H 0.000000 12 H 2.877572 0.000000 13 H 2.277476 1.766485 0.000000 14 H 1.766487 2.266054 2.877897 0.000000 15 C 2.951188 4.744792 3.430590 4.412124 0.000000 16 O 3.956597 5.653361 4.578757 5.164550 1.403842 17 C 4.853725 5.888331 4.853131 5.888345 2.289096 18 C 3.431373 4.411848 2.950526 4.745062 1.345382 19 H 2.464391 4.821287 3.560166 4.083551 1.067157 20 H 5.067757 5.794353 5.067266 5.794215 2.987626 21 H 5.793762 6.932003 5.793146 6.932052 3.001081 22 H 3.560995 4.083183 2.463860 4.821653 2.245241 23 O 4.579472 5.164445 3.956078 5.653461 2.260736 16 17 18 19 20 16 O 0.000000 17 C 1.458123 0.000000 18 C 2.260735 2.289095 0.000000 19 H 2.064347 3.259288 2.245240 0.000000 20 H 2.083606 1.097807 2.987626 3.887772 0.000000 21 H 2.082047 1.097144 3.001078 3.907414 1.867971 22 H 3.321349 3.259286 1.067157 2.900500 3.887776 23 O 2.334023 1.458122 1.403842 3.321349 2.083603 21 22 23 21 H 0.000000 22 H 3.907406 0.000000 23 O 2.082048 2.064344 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7795961 0.8750569 0.8368720 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8872735658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000424 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.544877667585E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.58D-06 Max=1.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.40D-07 Max=4.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.35D-08 Max=6.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000861646 -0.000002005 0.000451078 2 6 0.000817141 0.000001073 0.000418319 3 6 0.000816970 -0.000000983 0.000418198 4 6 0.000861540 0.000002128 0.000451043 5 6 0.000683914 0.000000404 0.000320961 6 6 0.000683397 -0.000000268 0.000320610 7 1 0.000082517 0.000000507 0.000045351 8 1 0.000073558 0.000000592 0.000038811 9 1 0.000073515 -0.000000584 0.000038782 10 1 0.000082487 -0.000000492 0.000045338 11 1 0.000037591 -0.000001899 0.000034574 12 1 0.000056404 -0.000000918 0.000007005 13 1 0.000037446 0.000001970 0.000034588 14 1 0.000056484 0.000000883 0.000007140 15 6 -0.001171556 -0.000000449 -0.000690859 16 8 -0.001158320 -0.000011999 -0.000571156 17 6 -0.000350567 -0.000000012 0.000008953 18 6 -0.001171730 0.000000205 -0.000690913 19 1 -0.000116072 -0.000001289 -0.000072566 20 1 0.000033851 -0.000000004 -0.000045767 21 1 -0.000015347 0.000000007 0.000074380 22 1 -0.000116108 0.000001265 -0.000072577 23 8 -0.001158759 0.000011867 -0.000571293 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171730 RMS 0.000416462 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 45 Maximum DWI gradient std dev = 0.005539985 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 7.99156 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.433670 -1.420993 0.566967 2 6 0 0.754042 -0.731144 1.495073 3 6 0 0.753803 0.730836 1.495175 4 6 0 1.433312 1.421036 0.567244 5 6 0 2.256928 0.771804 -0.505189 6 6 0 2.256879 -0.771348 -0.505527 7 1 0 1.428952 -2.509463 0.543760 8 1 0 0.170833 -1.226598 2.268124 9 1 0 0.170339 1.225993 2.268224 10 1 0 1.428243 2.509507 0.544186 11 1 0 1.910531 1.138973 -1.493169 12 1 0 3.302997 -1.133025 -0.406912 13 1 0 1.910003 -1.138070 -1.493509 14 1 0 3.303025 1.133379 -0.405930 15 6 0 -1.014879 0.672731 -1.305033 16 8 0 -1.878193 1.166929 -0.314512 17 6 0 -2.436331 -0.000136 0.358283 18 6 0 -1.014825 -0.672653 -1.305128 19 1 0 -0.530105 1.450279 -1.852070 20 1 0 -2.086469 -0.000193 1.398926 21 1 0 -3.522538 -0.000172 0.204151 22 1 0 -0.530002 -1.450087 -1.852283 23 8 0 -1.878090 -1.167061 -0.314669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341330 0.000000 3 C 2.440114 1.461980 0.000000 4 C 2.842029 2.440113 1.341330 0.000000 5 C 2.575973 2.918658 2.502502 1.499985 0.000000 6 C 1.499986 2.502506 2.918664 2.575975 1.543153 7 H 1.088728 2.126716 3.443916 3.930572 3.542958 8 H 2.127552 1.087757 2.183771 3.390695 4.004581 9 H 3.390695 2.183772 1.087757 2.127552 3.500279 10 H 3.930570 3.443916 2.126716 1.088728 2.192605 11 H 3.320390 3.710039 3.230293 2.133682 1.109463 12 H 2.127381 3.205655 3.686502 3.311786 2.175384 13 H 2.133659 3.230086 3.709695 3.320084 2.178246 14 H 3.311470 3.686132 3.205428 2.127355 1.111264 15 C 3.726051 3.597296 3.312518 3.171596 3.369612 16 O 4.294505 3.715634 3.223747 3.436296 4.158329 17 C 4.127867 3.464844 3.464649 4.127655 4.834062 18 C 3.171732 3.312618 3.597155 3.725948 3.664796 19 H 4.237022 4.196547 3.656510 3.115918 3.168907 20 H 3.886155 2.934627 2.934418 3.885929 4.804865 21 H 5.168593 4.526581 4.526390 5.168377 5.873783 22 H 3.116027 3.656560 4.196433 4.236987 3.810307 23 O 3.436498 3.223865 3.715428 4.294345 4.570981 6 7 8 9 10 6 C 0.000000 7 H 2.192603 0.000000 8 H 3.500283 2.490389 0.000000 9 H 4.004587 4.302502 2.452592 0.000000 10 H 3.542957 5.018971 4.302503 2.490389 0.000000 11 H 2.178238 4.206196 4.771771 4.145349 2.502355 12 H 1.111260 2.512051 4.120076 4.747090 4.205631 13 H 1.109467 2.502517 4.145170 4.771358 4.205843 14 H 2.175391 4.205277 4.746650 4.119878 2.512221 15 C 3.664556 4.417772 4.216731 3.805129 3.572422 16 O 4.570801 5.018934 4.074001 3.297043 3.670476 17 C 4.833958 4.612108 3.456733 3.456298 4.611703 18 C 3.369444 3.572717 3.805361 4.216434 4.417543 19 H 3.809998 5.025681 4.963163 4.185421 3.270953 20 H 4.804820 4.402946 2.712008 2.711530 4.402542 21 H 5.873671 5.561396 4.405121 4.404681 5.560966 22 H 3.168776 3.271208 4.185555 4.962908 5.025552 23 O 4.158243 3.670896 3.297340 4.073586 5.018627 11 12 13 14 15 11 H 0.000000 12 H 2.877654 0.000000 13 H 2.277043 1.766678 0.000000 14 H 1.766680 2.266404 2.877988 0.000000 15 C 2.968299 4.765651 3.445208 4.434509 0.000000 16 O 3.967926 5.669484 4.588407 5.182132 1.403808 17 C 4.860108 5.899902 4.859490 5.899922 2.289083 18 C 3.446020 4.434222 2.967612 4.765935 1.345384 19 H 2.486448 4.842996 3.575227 4.109091 1.067162 20 H 5.063390 5.795748 5.062878 5.795613 2.985386 21 H 5.804893 6.945839 5.804254 6.945893 3.003130 22 H 3.576086 4.108711 2.485900 4.843379 2.245205 23 O 4.589150 5.182020 3.967386 5.669594 2.260705 16 17 18 19 20 16 O 0.000000 17 C 1.458154 0.000000 18 C 2.260705 2.289082 0.000000 19 H 2.064392 3.259304 2.245204 0.000000 20 H 2.083608 1.097880 2.985386 3.885243 0.000000 21 H 2.082068 1.097088 3.003128 3.909796 1.868095 22 H 3.321315 3.259302 1.067162 2.900366 3.885246 23 O 2.333989 1.458153 1.403807 3.321315 2.083605 21 22 23 21 H 0.000000 22 H 3.909788 0.000000 23 O 2.082069 2.064389 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7761736 0.8671928 0.8304285 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3591852083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000419 0.000000 0.000241 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.547325071143E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.37D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.20D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.56D-06 Max=1.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.35D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.22D-08 Max=6.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.43D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000764499 -0.000001511 0.000396206 2 6 0.000743257 0.000000986 0.000381471 3 6 0.000743027 -0.000000893 0.000381309 4 6 0.000764341 0.000001628 0.000396130 5 6 0.000611887 0.000000418 0.000284564 6 6 0.000611284 -0.000000297 0.000284140 7 1 0.000071976 0.000000380 0.000038983 8 1 0.000067227 0.000000529 0.000035543 9 1 0.000067172 -0.000000521 0.000035506 10 1 0.000071935 -0.000000365 0.000038960 11 1 0.000034916 -0.000001530 0.000030388 12 1 0.000050406 -0.000000735 0.000007079 13 1 0.000034743 0.000001612 0.000030403 14 1 0.000050498 0.000000690 0.000007242 15 6 -0.001044888 -0.000000341 -0.000609641 16 8 -0.001032711 -0.000010956 -0.000503251 17 6 -0.000334287 -0.000000014 -0.000013060 18 6 -0.001045063 0.000000111 -0.000609702 19 1 -0.000103622 -0.000001243 -0.000063825 20 1 0.000024459 -0.000000005 -0.000042210 21 1 -0.000014260 0.000000008 0.000060994 22 1 -0.000103657 0.000001221 -0.000063836 23 8 -0.001033141 0.000010829 -0.000503393 ------------------------------------------------------------------- Cartesian Forces: Max 0.001045063 RMS 0.000371799 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.005596196 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 8.24939 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.443339 -1.420992 0.571978 2 6 0 0.763561 -0.731137 1.499930 3 6 0 0.763319 0.730830 1.500030 4 6 0 1.442979 1.421036 0.572253 5 6 0 2.264696 0.771798 -0.501575 6 6 0 2.264638 -0.771340 -0.501920 7 1 0 1.439738 -2.509492 0.549570 8 1 0 0.181116 -1.226518 2.273602 9 1 0 0.180613 1.225914 2.273695 10 1 0 1.439021 2.509538 0.549991 11 1 0 1.915683 1.138782 -1.488759 12 1 0 3.310886 -1.133190 -0.405761 13 1 0 1.915124 -1.137867 -1.489100 14 1 0 3.310926 1.133535 -0.404751 15 6 0 -1.028097 0.672731 -1.312784 16 8 0 -1.887979 1.166911 -0.319318 17 6 0 -2.440728 -0.000136 0.358004 18 6 0 -1.028046 -0.672656 -1.312880 19 1 0 -0.545478 1.450213 -1.861830 20 1 0 -2.082228 -0.000194 1.395774 21 1 0 -3.528097 -0.000171 0.212683 22 1 0 -0.545380 -1.450025 -1.862044 23 8 0 -1.887880 -1.167044 -0.319477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341302 0.000000 3 C 2.440091 1.461968 0.000000 4 C 2.842028 2.440091 1.341302 0.000000 5 C 2.575941 2.918603 2.502445 1.499945 0.000000 6 C 1.499946 2.502449 2.918609 2.575943 1.543138 7 H 1.088737 2.126722 3.443923 3.930595 3.542926 8 H 2.127569 1.087755 2.183709 3.390638 4.004520 9 H 3.390638 2.183710 1.087755 2.127568 3.500249 10 H 3.930594 3.443923 2.126722 1.088737 2.192548 11 H 3.319969 3.708942 3.229122 2.133281 1.109513 12 H 2.127567 3.206583 3.687372 3.312048 2.175471 13 H 2.133257 3.228905 3.708582 3.319651 2.178124 14 H 3.311720 3.686988 3.206348 2.127539 1.111228 15 C 3.747533 3.618321 3.335337 3.196802 3.392692 16 O 4.311534 3.734021 3.244930 3.457565 4.175408 17 C 4.141327 3.479343 3.479145 4.141113 4.845180 18 C 3.196942 3.335443 3.618180 3.747431 3.686029 19 H 4.257068 4.215839 3.678663 3.143178 3.194935 20 H 3.889335 2.940007 2.939796 3.889109 4.805377 21 H 5.182953 4.539785 4.539590 5.182733 5.887491 22 H 3.143296 3.678722 4.215728 4.257037 3.831958 23 O 3.457774 3.245058 3.733817 4.311376 4.586519 6 7 8 9 10 6 C 0.000000 7 H 2.192547 0.000000 8 H 3.500253 2.490470 0.000000 9 H 4.004525 4.302472 2.452431 0.000000 10 H 3.542925 5.019030 4.302472 2.490469 0.000000 11 H 2.178116 4.206093 4.770611 4.144167 2.502534 12 H 1.111224 2.511585 4.121063 4.747997 4.205569 13 H 1.109516 2.502703 4.143980 4.770180 4.205725 14 H 2.175479 4.205201 4.747540 4.120858 2.511761 15 C 3.685776 4.436792 4.234561 3.824895 3.595896 16 O 4.586326 5.034343 4.090585 3.317569 3.691514 17 C 4.845069 4.625104 3.470964 3.470519 4.624692 18 C 3.392516 3.596199 3.825139 4.234258 4.436560 19 H 3.831632 5.043332 4.979419 4.204769 3.298073 20 H 4.805325 4.406460 2.719775 2.719289 4.406053 21 H 5.887371 5.575803 4.416964 4.416512 5.575364 22 H 3.194801 3.298340 4.204916 4.979162 5.043203 23 O 4.175317 3.691945 3.317882 4.090165 5.034035 11 12 13 14 15 11 H 0.000000 12 H 2.877731 0.000000 13 H 2.276649 1.766861 0.000000 14 H 1.766862 2.266725 2.878079 0.000000 15 C 2.985635 4.786525 3.460044 4.456904 0.000000 16 O 3.979476 5.685608 4.598259 5.199714 1.403775 17 C 4.866826 5.911702 4.866177 5.911729 2.289063 18 C 3.460894 4.456601 2.984917 4.786826 1.345387 19 H 2.508682 4.864735 3.590494 4.134636 1.067169 20 H 5.059752 5.797835 5.059212 5.797702 2.983338 21 H 5.816087 6.959735 5.815417 6.959796 3.004971 22 H 3.591392 4.134239 2.508109 4.865139 2.245172 23 O 4.599038 5.199593 3.978909 5.685730 2.260677 16 17 18 19 20 16 O 0.000000 17 C 1.458183 0.000000 18 C 2.260676 2.289062 0.000000 19 H 2.064439 3.259317 2.245171 0.000000 20 H 2.083605 1.097948 2.983339 3.882945 0.000000 21 H 2.082089 1.097037 3.004968 3.911935 1.868219 22 H 3.321284 3.259315 1.067169 2.900238 3.882949 23 O 2.333955 1.458182 1.403775 3.321284 2.083602 21 22 23 21 H 0.000000 22 H 3.911927 0.000000 23 O 2.082090 2.064437 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7728383 0.8593861 0.8239918 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8327823202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000412 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.549506090654E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.34D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.54D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.31D-07 Max=4.04D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.10D-08 Max=6.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=2.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000678057 -0.000001167 0.000348425 2 6 0.000671789 0.000000865 0.000345260 3 6 0.000671505 -0.000000772 0.000345058 4 6 0.000677839 0.000001280 0.000348305 5 6 0.000545259 0.000000456 0.000251315 6 6 0.000544559 -0.000000350 0.000250813 7 1 0.000063025 0.000000308 0.000033723 8 1 0.000060981 0.000000470 0.000032252 9 1 0.000060913 -0.000000460 0.000032207 10 1 0.000062972 -0.000000293 0.000033691 11 1 0.000031991 -0.000001248 0.000026747 12 1 0.000044822 -0.000000584 0.000006713 13 1 0.000031789 0.000001344 0.000026765 14 1 0.000044929 0.000000526 0.000006907 15 6 -0.000929722 -0.000000239 -0.000537079 16 8 -0.000916357 -0.000009859 -0.000441543 17 6 -0.000316197 -0.000000016 -0.000029697 18 6 -0.000929899 0.000000021 -0.000537145 19 1 -0.000092344 -0.000001204 -0.000056017 20 1 0.000016656 -0.000000006 -0.000038448 21 1 -0.000013405 0.000000008 0.000049468 22 1 -0.000092380 0.000001183 -0.000056029 23 8 -0.000916782 0.000009737 -0.000441690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929899 RMS 0.000330892 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.005610579 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 8.50723 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452984 -1.420989 0.576938 2 6 0 0.773216 -0.731130 1.504860 3 6 0 0.772969 0.730825 1.504957 4 6 0 1.452620 1.421034 0.577211 5 6 0 2.272474 0.771792 -0.497988 6 6 0 2.272405 -0.771333 -0.498341 7 1 0 1.450378 -2.509515 0.555239 8 1 0 0.191576 -1.226436 2.279182 9 1 0 0.191059 1.225834 2.279265 10 1 0 1.449650 2.509562 0.555654 11 1 0 1.920954 1.138610 -1.484397 12 1 0 3.318777 -1.133345 -0.404557 13 1 0 1.920353 -1.137678 -1.484740 14 1 0 3.318833 1.133677 -0.403509 15 6 0 -1.041312 0.672732 -1.320467 16 8 0 -1.897735 1.166894 -0.324053 17 6 0 -2.445394 -0.000137 0.357479 18 6 0 -1.041264 -0.672660 -1.320564 19 1 0 -0.560849 1.450149 -1.871507 20 1 0 -2.078800 -0.000195 1.392484 21 1 0 -3.533792 -0.000170 0.220439 22 1 0 -0.560758 -1.449966 -1.871725 23 8 0 -1.897642 -1.167028 -0.324214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341278 0.000000 3 C 2.440070 1.461955 0.000000 4 C 2.842023 2.440069 1.341278 0.000000 5 C 2.575912 2.918554 2.502395 1.499909 0.000000 6 C 1.499910 2.502399 2.918559 2.575914 1.543125 7 H 1.088745 2.126729 3.443929 3.930611 3.542895 8 H 2.127588 1.087753 2.183647 3.390581 4.004464 9 H 3.390581 2.183648 1.087753 2.127588 3.500225 10 H 3.930610 3.443929 2.126730 1.088745 2.192497 11 H 3.319585 3.707950 3.228063 2.132915 1.109560 12 H 2.127735 3.207419 3.688159 3.312290 2.175553 13 H 2.132890 3.227835 3.707571 3.319250 2.178014 14 H 3.311946 3.687756 3.207172 2.127706 1.111194 15 C 3.768995 3.639481 3.358275 3.221931 3.415767 16 O 4.328538 3.752519 3.266204 3.478756 4.192493 17 C 4.155037 3.494322 3.494119 4.154820 4.856540 18 C 3.222077 3.358390 3.639338 3.768894 3.707281 19 H 4.277130 4.235277 3.700947 3.170351 3.220938 20 H 3.893233 2.946335 2.946121 3.893006 4.806604 21 H 5.197475 4.553499 4.553298 5.197250 5.901253 22 H 3.170480 3.701018 4.235168 4.277104 3.853643 23 O 3.478974 3.266344 3.752316 4.328382 4.602074 6 7 8 9 10 6 C 0.000000 7 H 2.192495 0.000000 8 H 3.500229 2.490552 0.000000 9 H 4.004469 4.302438 2.452270 0.000000 10 H 3.542894 5.019076 4.302439 2.490551 0.000000 11 H 2.178005 4.205993 4.769562 4.143102 2.502687 12 H 1.111190 2.511168 4.121955 4.748816 4.205522 13 H 1.109564 2.502864 4.142905 4.769107 4.205606 14 H 2.175561 4.205135 4.748337 4.121740 2.511353 15 C 3.707012 4.455725 4.252567 3.844832 3.619209 16 O 4.601865 5.049653 4.107320 3.338233 3.712362 17 C 4.856418 4.638225 3.485737 3.485276 4.637805 18 C 3.415580 3.619524 3.845092 4.252255 4.455489 19 H 3.853296 5.060936 4.995846 4.224286 3.324992 20 H 4.806543 4.410528 2.728462 2.727964 4.410117 21 H 5.901123 5.590246 4.429505 4.429036 5.589796 22 H 3.220797 3.325277 4.224452 4.995583 5.060807 23 O 4.192396 3.712808 3.338567 4.106892 5.049341 11 12 13 14 15 11 H 0.000000 12 H 2.877803 0.000000 13 H 2.276288 1.767032 0.000000 14 H 1.767034 2.267022 2.878169 0.000000 15 C 3.003154 4.807409 3.475059 4.479302 0.000000 16 O 3.991188 5.701717 4.608258 5.217278 1.403744 17 C 4.873833 5.923726 4.873143 5.923761 2.289040 18 C 3.475957 4.478980 3.002395 4.807732 1.345392 19 H 2.531058 4.886500 3.605940 4.160180 1.067178 20 H 5.056813 5.800623 5.056235 5.800491 2.981496 21 H 5.827309 6.973694 5.826599 6.973763 3.006600 22 H 3.606888 4.159762 2.530453 4.886930 2.245142 23 O 4.609085 5.217146 3.990585 5.701854 2.260650 16 17 18 19 20 16 O 0.000000 17 C 1.458210 0.000000 18 C 2.260649 2.289039 0.000000 19 H 2.064489 3.259329 2.245141 0.000000 20 H 2.083598 1.098010 2.981496 3.880891 0.000000 21 H 2.082112 1.096991 3.006597 3.913828 1.868339 22 H 3.321257 3.259327 1.067178 2.900115 3.880895 23 O 2.333922 1.458210 1.403744 3.321257 2.083596 21 22 23 21 H 0.000000 22 H 3.913820 0.000000 23 O 2.082113 2.064486 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7695877 0.8516409 0.8175674 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.3083183308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000404 0.000000 0.000222 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.551443849721E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=5.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.32D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.53D-06 Max=1.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.27D-07 Max=4.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.99D-08 Max=6.57D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000600399 -0.000000920 0.000306233 2 6 0.000603593 0.000000728 0.000310360 3 6 0.000603239 -0.000000634 0.000310105 4 6 0.000600122 0.000001028 0.000306073 5 6 0.000484051 0.000000499 0.000221215 6 6 0.000483244 -0.000000406 0.000220628 7 1 0.000055266 0.000000269 0.000029269 8 1 0.000054940 0.000000408 0.000029030 9 1 0.000054856 -0.000000397 0.000028974 10 1 0.000055201 -0.000000253 0.000029226 11 1 0.000029045 -0.000001029 0.000023549 12 1 0.000039667 -0.000000456 0.000006151 13 1 0.000028810 0.000001139 0.000023571 14 1 0.000039794 0.000000386 0.000006379 15 6 -0.000824915 -0.000000156 -0.000472076 16 8 -0.000809514 -0.000008789 -0.000385997 17 6 -0.000296292 -0.000000017 -0.000041412 18 6 -0.000825093 -0.000000052 -0.000472147 19 1 -0.000082109 -0.000001171 -0.000049021 20 1 0.000010385 -0.000000007 -0.000034683 21 1 -0.000012610 0.000000008 0.000039755 22 1 -0.000082146 0.000001152 -0.000049033 23 8 -0.000809936 0.000008671 -0.000386150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000825093 RMS 0.000293486 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.005607281 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 8.76506 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.462616 -1.420984 0.581859 2 6 0 0.782985 -0.731124 1.509849 3 6 0 0.782731 0.730820 1.509940 4 6 0 1.462247 1.421032 0.582127 5 6 0 2.280260 0.771788 -0.494427 6 6 0 2.280176 -0.771326 -0.494791 7 1 0 1.460912 -2.509532 0.560801 8 1 0 0.202181 -1.226355 2.284841 9 1 0 0.201646 1.225754 2.284911 10 1 0 1.460170 2.509581 0.561205 11 1 0 1.926318 1.138455 -1.480076 12 1 0 3.326667 -1.133492 -0.403323 13 1 0 1.925664 -1.137501 -1.480422 14 1 0 3.326743 1.133806 -0.402225 15 6 0 -1.054528 0.672732 -1.328091 16 8 0 -1.907454 1.166878 -0.328715 17 6 0 -2.450314 -0.000137 0.356729 18 6 0 -1.054482 -0.672664 -1.328189 19 1 0 -0.576226 1.450089 -1.881113 20 1 0 -2.076148 -0.000197 1.389081 21 1 0 -3.539620 -0.000168 0.227457 22 1 0 -0.576142 -1.449910 -1.881333 23 8 0 -1.907366 -1.167014 -0.328878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341258 0.000000 3 C 2.440049 1.461943 0.000000 4 C 2.842016 2.440049 1.341258 0.000000 5 C 2.575885 2.918510 2.502351 1.499877 0.000000 6 C 1.499878 2.502354 2.918515 2.575887 1.543114 7 H 1.088753 2.126738 3.443933 3.930622 3.542866 8 H 2.127611 1.087750 2.183585 3.390525 4.004413 9 H 3.390525 2.183586 1.087750 2.127610 3.500207 10 H 3.930621 3.443933 2.126738 1.088753 2.192449 11 H 3.319236 3.707046 3.227097 2.132579 1.109605 12 H 2.127891 3.208184 3.688881 3.312516 2.175628 13 H 2.132552 3.226853 3.706640 3.318878 2.177914 14 H 3.312150 3.688454 3.207923 2.127860 1.111163 15 C 3.790457 3.660760 3.381318 3.247005 3.438840 16 O 4.345520 3.771099 3.287536 3.499874 4.209573 17 C 4.168994 3.509736 3.509526 4.168772 4.868127 18 C 3.247160 3.381443 3.660614 3.790356 3.728553 19 H 4.297227 4.254852 3.723352 3.197463 3.246922 20 H 3.897832 2.953553 2.953333 3.897602 4.808519 21 H 5.212167 4.567684 4.567474 5.211936 5.915069 22 H 3.197606 3.723439 4.254745 4.297205 3.875369 23 O 3.500102 3.287690 3.770894 4.345366 4.617637 6 7 8 9 10 6 C 0.000000 7 H 2.192448 0.000000 8 H 3.500210 2.490635 0.000000 9 H 4.004418 4.302403 2.452109 0.000000 10 H 3.542865 5.019114 4.302404 2.490634 0.000000 11 H 2.177905 4.205900 4.768604 4.142131 2.502820 12 H 1.111159 2.510789 4.122774 4.749569 4.205486 13 H 1.109609 2.503009 4.141920 4.768118 4.205489 14 H 2.175637 4.205075 4.749060 4.122546 2.510986 15 C 3.728263 4.474612 4.270729 3.864918 3.642411 16 O 4.617408 5.064891 4.124173 3.358990 3.733055 17 C 4.867993 4.651494 3.500994 3.500512 4.651062 18 C 3.438638 3.642743 3.865199 4.270403 4.474368 19 H 3.874997 5.078530 5.012429 4.243957 3.351768 20 H 4.808448 4.415156 2.737998 2.737483 4.414738 21 H 5.914927 5.604761 4.442684 4.442193 5.604296 22 H 3.246772 3.352075 4.244146 5.012158 5.078398 23 O 4.209466 3.733521 3.359351 4.123732 5.064573 11 12 13 14 15 11 H 0.000000 12 H 2.877867 0.000000 13 H 2.275956 1.767193 0.000000 14 H 1.767194 2.267298 2.878257 0.000000 15 C 3.020834 4.828303 3.490228 4.501705 0.000000 16 O 4.003030 5.717805 4.618374 5.234817 1.403714 17 C 4.881101 5.935965 4.880359 5.936010 2.289015 18 C 3.491188 4.501357 3.020020 4.828652 1.345397 19 H 2.553561 4.908292 3.621550 4.185727 1.067188 20 H 5.054535 5.804091 5.053910 5.803961 2.979860 21 H 5.838546 6.987718 5.837783 6.987799 3.008024 22 H 3.622561 4.185278 2.552912 4.908753 2.245115 23 O 4.619262 5.234670 4.002379 5.717958 2.260625 16 17 18 19 20 16 O 0.000000 17 C 1.458236 0.000000 18 C 2.260624 2.289014 0.000000 19 H 2.064538 3.259340 2.245114 0.000000 20 H 2.083589 1.098067 2.979860 3.879080 0.000000 21 H 2.082136 1.096950 3.008022 3.915485 1.868454 22 H 3.321233 3.259338 1.067188 2.899999 3.879084 23 O 2.333892 1.458236 1.403714 3.321234 2.083587 21 22 23 21 H 0.000000 22 H 3.915476 0.000000 23 O 2.082137 2.064535 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7664194 0.8439611 0.8111599 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.7860395280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000397 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.553159659514E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.51D-06 Max=1.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.22D-07 Max=3.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.88D-08 Max=6.49D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.54D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000530152 -0.000000735 0.000268594 2 6 0.000539190 0.000000596 0.000277189 3 6 0.000538764 -0.000000500 0.000276878 4 6 0.000529805 0.000000840 0.000268386 5 6 0.000428147 0.000000539 0.000194154 6 6 0.000427216 -0.000000461 0.000193469 7 1 0.000048427 0.000000245 0.000025415 8 1 0.000049182 0.000000349 0.000025934 9 1 0.000049081 -0.000000337 0.000025870 10 1 0.000048345 -0.000000228 0.000025360 11 1 0.000026217 -0.000000854 0.000020714 12 1 0.000034945 -0.000000350 0.000005539 13 1 0.000025943 0.000000982 0.000020744 14 1 0.000035095 0.000000267 0.000005807 15 6 -0.000729534 -0.000000085 -0.000413745 16 8 -0.000712069 -0.000007809 -0.000336336 17 6 -0.000274800 -0.000000019 -0.000048823 18 6 -0.000729715 -0.000000116 -0.000413823 19 1 -0.000072808 -0.000001144 -0.000042742 20 1 0.000005513 -0.000000009 -0.000031064 21 1 -0.000011757 0.000000008 0.000031729 22 1 -0.000072846 0.000001127 -0.000042755 23 8 -0.000712493 0.000007694 -0.000336495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729715 RMS 0.000259343 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000045 at pt 35 Maximum DWI gradient std dev = 0.005612279 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 9.02290 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.472240 -1.420979 0.586744 2 6 0 0.792848 -0.731117 1.514882 3 6 0 0.792585 0.730815 1.514967 4 6 0 1.471865 1.421028 0.587008 5 6 0 2.288056 0.771784 -0.490888 6 6 0 2.287952 -0.771320 -0.491265 7 1 0 1.471363 -2.509546 0.566273 8 1 0 0.212905 -1.226274 2.290563 9 1 0 0.212345 1.225675 2.290615 10 1 0 1.470601 2.509597 0.566662 11 1 0 1.931771 1.138317 -1.475791 12 1 0 3.334557 -1.133633 -0.402066 13 1 0 1.931044 -1.137334 -1.476141 14 1 0 3.334659 1.133922 -0.400901 15 6 0 -1.067746 0.672733 -1.335661 16 8 0 -1.917131 1.166863 -0.333307 17 6 0 -2.455465 -0.000137 0.355774 18 6 0 -1.067705 -0.672669 -1.335760 19 1 0 -0.591613 1.450032 -1.890655 20 1 0 -2.074214 -0.000199 1.385586 21 1 0 -3.545577 -0.000166 0.233795 22 1 0 -0.591539 -1.449858 -1.890879 23 8 0 -1.917049 -1.167001 -0.333473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341239 0.000000 3 C 2.440030 1.461932 0.000000 4 C 2.842007 2.440029 1.341239 0.000000 5 C 2.575860 2.918471 2.502312 1.499849 0.000000 6 C 1.499850 2.502315 2.918476 2.575862 1.543104 7 H 1.088760 2.126747 3.443937 3.930629 3.542838 8 H 2.127635 1.087747 2.183524 3.390470 4.004367 9 H 3.390470 2.183525 1.087747 2.127634 3.500193 10 H 3.930628 3.443937 2.126748 1.088760 2.192405 11 H 3.318918 3.706218 3.226211 2.132271 1.109648 12 H 2.128036 3.208893 3.689553 3.312730 2.175699 13 H 2.132241 3.225945 3.705779 3.318530 2.177822 14 H 3.312335 3.689092 3.208611 2.128003 1.111134 15 C 3.811929 3.682147 3.404451 3.272037 3.461916 16 O 4.362483 3.789739 3.308900 3.520919 4.226644 17 C 4.183181 3.525535 3.525315 4.182953 4.879927 18 C 3.272203 3.404591 3.681996 3.811826 3.749851 19 H 4.317372 4.274555 3.745869 3.224530 3.272899 20 H 3.903088 2.961587 2.961360 3.902856 4.811082 21 H 5.227023 4.582293 4.582072 5.226784 5.928941 22 H 3.224692 3.745975 4.274450 4.317354 3.897144 23 O 3.521163 3.309072 3.789532 4.362329 4.633204 6 7 8 9 10 6 C 0.000000 7 H 2.192404 0.000000 8 H 3.500196 2.490719 0.000000 9 H 4.004372 4.302367 2.451950 0.000000 10 H 3.542837 5.019144 4.302368 2.490718 0.000000 11 H 2.177813 4.205818 4.767726 4.141240 2.502939 12 H 1.111129 2.510440 4.123535 4.750271 4.205460 13 H 1.109653 2.503143 4.141011 4.767199 4.205373 14 H 2.175708 4.205015 4.749721 4.123290 2.510652 15 C 3.749534 4.493477 4.289032 3.885133 3.665530 16 O 4.632951 5.080071 4.141118 3.379807 3.753613 17 C 4.879775 4.664914 3.516677 3.516168 4.664465 18 C 3.461696 3.665885 3.885442 4.288687 4.493220 19 H 3.896741 5.096138 5.029159 4.263766 3.378434 20 H 4.810997 4.420318 2.748300 2.747762 4.419889 21 H 5.928782 5.619361 4.456436 4.455915 5.618875 22 H 3.272736 3.378772 4.263986 5.028877 5.096000 23 O 4.226524 3.754106 3.380204 4.140659 5.079743 11 12 13 14 15 11 H 0.000000 12 H 2.877924 0.000000 13 H 2.275650 1.767342 0.000000 14 H 1.767343 2.267555 2.878346 0.000000 15 C 3.038669 4.849209 3.505542 4.524118 0.000000 16 O 4.014988 5.733868 4.628590 5.252328 1.403685 17 C 4.888614 5.948402 4.887800 5.948461 2.288989 18 C 3.506584 4.523735 3.037781 4.849591 1.345402 19 H 2.576188 4.930115 3.637318 4.211283 1.067199 20 H 5.052881 5.808199 5.052192 5.808069 2.978422 21 H 5.849800 7.001808 5.848967 7.001902 3.009257 22 H 3.638411 4.210794 2.575481 4.930616 2.245091 23 O 4.629557 5.252160 4.014274 5.734041 2.260601 16 17 18 19 20 16 O 0.000000 17 C 1.458261 0.000000 18 C 2.260601 2.288988 0.000000 19 H 2.064585 3.259352 2.245090 0.000000 20 H 2.083579 1.098119 2.978423 3.877502 0.000000 21 H 2.082161 1.096915 3.009255 3.916919 1.868565 22 H 3.321213 3.259350 1.067199 2.899889 3.877507 23 O 2.333864 1.458261 1.403685 3.321213 2.083577 21 22 23 21 H 0.000000 22 H 3.916910 0.000000 23 O 2.082162 2.064582 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7633314 0.8363499 0.8047738 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.2661807200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000389 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.554673194909E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.18D-07 Max=3.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.78D-08 Max=6.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.34D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000466373 -0.000000590 0.000234803 2 6 0.000478848 0.000000471 0.000245978 3 6 0.000478338 -0.000000375 0.000245608 4 6 0.000465938 0.000000693 0.000234538 5 6 0.000377322 0.000000565 0.000169946 6 6 0.000376237 -0.000000504 0.000169145 7 1 0.000042325 0.000000228 0.000022027 8 1 0.000043751 0.000000294 0.000023003 9 1 0.000043630 -0.000000281 0.000022925 10 1 0.000042227 -0.000000209 0.000021961 11 1 0.000023578 -0.000000707 0.000018184 12 1 0.000030645 -0.000000263 0.000004957 13 1 0.000023258 0.000000857 0.000018223 14 1 0.000030823 0.000000165 0.000005271 15 6 -0.000642799 -0.000000029 -0.000361375 16 8 -0.000623642 -0.000006949 -0.000292116 17 6 -0.000252109 -0.000000020 -0.000052623 18 6 -0.000642993 -0.000000165 -0.000361466 19 1 -0.000064360 -0.000001124 -0.000037105 20 1 0.000001864 -0.000000009 -0.000027687 21 1 -0.000010783 0.000000008 0.000025205 22 1 -0.000064398 0.000001108 -0.000037117 23 8 -0.000624075 0.000006835 -0.000292285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642993 RMS 0.000228233 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 35 Maximum DWI gradient std dev = 0.005651164 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 9.28074 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481858 -1.420973 0.591599 2 6 0 0.802789 -0.731110 1.519950 3 6 0 0.802514 0.730810 1.520026 4 6 0 1.481472 1.421024 0.591855 5 6 0 2.295866 0.771781 -0.487364 6 6 0 2.295736 -0.771314 -0.487761 7 1 0 1.481745 -2.509557 0.571666 8 1 0 0.223726 -1.226195 2.296329 9 1 0 0.223133 1.225598 2.296357 10 1 0 1.480954 2.509611 0.572036 11 1 0 1.937318 1.138194 -1.471536 12 1 0 3.342450 -1.133768 -0.400785 13 1 0 1.936495 -1.137174 -1.471892 14 1 0 3.342586 1.134025 -0.399531 15 6 0 -1.080971 0.672734 -1.343185 16 8 0 -1.926767 1.166850 -0.337833 17 6 0 -2.460823 -0.000137 0.354641 18 6 0 -1.080934 -0.672674 -1.343286 19 1 0 -0.607018 1.449978 -1.900140 20 1 0 -2.072927 -0.000201 1.382019 21 1 0 -3.551650 -0.000163 0.239522 22 1 0 -0.606954 -1.449809 -1.900370 23 8 0 -1.926692 -1.166989 -0.338002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341224 0.000000 3 C 2.440012 1.461921 0.000000 4 C 2.841997 2.440011 1.341224 0.000000 5 C 2.575838 2.918436 2.502278 1.499823 0.000000 6 C 1.499824 2.502281 2.918441 2.575839 1.543095 7 H 1.088767 2.126757 3.443940 3.930634 3.542812 8 H 2.127661 1.087744 2.183463 3.390417 4.004325 9 H 3.390417 2.183464 1.087744 2.127660 3.500183 10 H 3.930632 3.443940 2.126757 1.088767 2.192365 11 H 3.318630 3.705462 3.225397 2.131988 1.109690 12 H 2.128172 3.209553 3.690182 3.312935 2.175764 13 H 2.131954 3.225104 3.704976 3.318203 2.177739 14 H 3.312501 3.689675 3.209244 2.128135 1.111106 15 C 3.833418 3.703630 3.427662 3.297034 3.485007 16 O 4.379428 3.808423 3.330277 3.541894 4.243709 17 C 4.197577 3.541671 3.541437 4.197340 4.891924 18 C 3.297216 3.427820 3.703472 3.833311 3.771184 19 H 4.337571 4.294382 3.768490 3.251564 3.298882 20 H 3.908944 2.970353 2.970115 3.908707 4.814239 21 H 5.242028 4.597274 4.597038 5.241778 5.942871 22 H 3.251749 3.768620 4.294276 4.337556 3.918981 23 O 3.542157 3.330472 3.808212 4.379273 4.648778 6 7 8 9 10 6 C 0.000000 7 H 2.192363 0.000000 8 H 3.500186 2.490802 0.000000 9 H 4.004330 4.302330 2.451793 0.000000 10 H 3.542811 5.019168 4.302331 2.490801 0.000000 11 H 2.177729 4.205748 4.766922 4.140421 2.503045 12 H 1.111101 2.510116 4.124246 4.750929 4.205444 13 H 1.109694 2.503271 4.140168 4.766340 4.205258 14 H 2.175775 4.204954 4.750325 4.123977 2.510349 15 C 3.770833 4.512333 4.307462 3.905459 3.688583 16 O 4.648493 5.095204 4.158136 3.400659 3.774047 17 C 4.891749 4.678475 3.532729 3.532182 4.678002 18 C 3.484760 3.688971 3.905806 4.307091 4.512058 19 H 3.918537 5.113773 5.046027 4.283700 3.405012 20 H 4.814136 4.425972 2.759282 2.758711 4.425528 21 H 5.942688 5.634043 4.470691 4.470129 5.633528 22 H 3.298701 3.405391 4.283960 5.045728 5.113625 23 O 4.243570 3.774576 3.401103 4.157652 5.094861 11 12 13 14 15 11 H 0.000000 12 H 2.877971 0.000000 13 H 2.275368 1.767481 0.000000 14 H 1.767482 2.267793 2.878436 0.000000 15 C 3.056664 4.870136 3.520999 4.546552 0.000000 16 O 4.027065 5.749908 4.638901 5.269816 1.403656 17 C 4.896362 5.961020 4.895454 5.961095 2.288964 18 C 3.522149 4.546123 3.055679 4.870561 1.345409 19 H 2.598952 4.951980 3.653246 4.236865 1.067211 20 H 5.051809 5.812888 5.051036 5.812759 2.977171 21 H 5.861088 7.015958 5.860159 7.016072 3.010317 22 H 3.654446 4.236322 2.598165 4.952533 2.245070 23 O 4.639972 5.269620 4.026264 5.750108 2.260579 16 17 18 19 20 16 O 0.000000 17 C 1.458285 0.000000 18 C 2.260579 2.288964 0.000000 19 H 2.064631 3.259366 2.245069 0.000000 20 H 2.083569 1.098166 2.977172 3.876142 0.000000 21 H 2.082187 1.096885 3.010314 3.918153 1.868668 22 H 3.321194 3.259364 1.067211 2.899787 3.876147 23 O 2.333839 1.458284 1.403656 3.321195 2.083566 21 22 23 21 H 0.000000 22 H 3.918144 0.000000 23 O 2.082188 2.064628 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7603221 0.8288101 0.7984132 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.7489613196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000383 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.556002642022E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=5.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.49D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.14D-07 Max=3.88D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.68D-08 Max=6.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.32D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.50D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000408405 -0.000000473 0.000204378 2 6 0.000422674 0.000000362 0.000216856 3 6 0.000422057 -0.000000264 0.000216405 4 6 0.000407872 0.000000577 0.000204050 5 6 0.000331281 0.000000578 0.000148375 6 6 0.000330008 -0.000000534 0.000147430 7 1 0.000036837 0.000000212 0.000019017 8 1 0.000038661 0.000000247 0.000020241 9 1 0.000038515 -0.000000232 0.000020149 10 1 0.000036718 -0.000000191 0.000018936 11 1 0.000021154 -0.000000578 0.000015913 12 1 0.000026751 -0.000000191 0.000004432 13 1 0.000020779 0.000000754 0.000015967 14 1 0.000026967 0.000000076 0.000004803 15 6 -0.000564046 -0.000000004 -0.000314411 16 8 -0.000543693 -0.000006220 -0.000252793 17 6 -0.000228688 -0.000000021 -0.000053530 18 6 -0.000564244 -0.000000188 -0.000314506 19 1 -0.000056697 -0.000001109 -0.000032045 20 1 -0.000000755 -0.000000011 -0.000024602 21 1 -0.000009676 0.000000009 0.000019973 22 1 -0.000056739 0.000001096 -0.000032060 23 8 -0.000544141 0.000006106 -0.000252978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564244 RMS 0.000199942 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 42 Maximum DWI gradient std dev = 0.005748359 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 9.53858 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.491467 -1.420967 0.596422 2 6 0 0.812794 -0.731104 1.525042 3 6 0 0.812502 0.730807 1.525106 4 6 0 1.491067 1.421021 0.596668 5 6 0 2.303698 0.771778 -0.483849 6 6 0 2.303533 -0.771309 -0.484271 7 1 0 1.492060 -2.509566 0.576986 8 1 0 0.234622 -1.226116 2.302127 9 1 0 0.233983 1.225522 2.302121 10 1 0 1.491231 2.509622 0.577327 11 1 0 1.942975 1.138090 -1.467308 12 1 0 3.350349 -1.133902 -0.399473 13 1 0 1.942021 -1.137018 -1.467671 14 1 0 3.350532 1.134113 -0.398096 15 6 0 -1.094208 0.672735 -1.350668 16 8 0 -1.936360 1.166838 -0.342297 17 6 0 -2.466359 -0.000138 0.353354 18 6 0 -1.094175 -0.672680 -1.350772 19 1 0 -0.622447 1.449927 -1.909579 20 1 0 -2.072209 -0.000204 1.378394 21 1 0 -3.557825 -0.000160 0.244716 22 1 0 -0.622395 -1.449765 -1.909815 23 8 0 -1.936294 -1.166980 -0.342469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341210 0.000000 3 C 2.439995 1.461910 0.000000 4 C 2.841987 2.439995 1.341210 0.000000 5 C 2.575817 2.918406 2.502247 1.499800 0.000000 6 C 1.499801 2.502251 2.918411 2.575818 1.543087 7 H 1.088773 2.126768 3.443943 3.930636 3.542787 8 H 2.127688 1.087741 2.183404 3.390366 4.004287 9 H 3.390366 2.183405 1.087741 2.127687 3.500176 10 H 3.930635 3.443943 2.126768 1.088773 2.192327 11 H 3.318374 3.704774 3.224653 2.131728 1.109729 12 H 2.128298 3.210169 3.690773 3.313133 2.175825 13 H 2.131691 3.224322 3.704227 3.317893 2.177664 14 H 3.312645 3.690204 3.209822 2.128257 1.111081 15 C 3.854927 3.725202 3.450940 3.322002 3.508126 16 O 4.396353 3.827138 3.351650 3.562797 4.260775 17 C 4.212152 3.558091 3.557838 4.211902 4.904101 18 C 3.322205 3.451124 3.725032 3.854813 3.792566 19 H 4.357832 4.314329 3.791209 3.278574 3.324893 20 H 3.915333 2.979758 2.979506 3.915088 4.817932 21 H 5.257161 4.612573 4.612317 5.256894 5.956857 22 H 3.278790 3.791370 4.314221 4.357819 3.940895 23 O 3.563084 3.351876 3.826918 4.396195 4.664365 6 7 8 9 10 6 C 0.000000 7 H 2.192325 0.000000 8 H 3.500179 2.490884 0.000000 9 H 4.004292 4.302294 2.451639 0.000000 10 H 3.542786 5.019187 4.302295 2.490883 0.000000 11 H 2.177652 4.205693 4.766191 4.139673 2.503139 12 H 1.111075 2.509813 4.124912 4.751550 4.205440 13 H 1.109734 2.503392 4.139387 4.765535 4.205141 14 H 2.175836 4.204889 4.750871 4.124609 2.510075 15 C 3.792169 4.531188 4.326007 3.925880 3.711578 16 O 4.664039 5.110292 4.175209 3.421517 3.794358 17 C 4.903895 4.692155 3.549090 3.548491 4.691650 18 C 3.507844 3.712009 3.926279 4.325599 4.530887 19 H 3.940399 5.131445 5.063027 4.303748 3.431513 20 H 4.817804 4.432060 2.770850 2.770234 4.431595 21 H 5.956644 5.648793 4.485372 4.484755 5.648239 22 H 3.324685 3.431949 4.304062 5.062702 5.131280 23 O 4.260609 3.794936 3.422026 4.174689 5.109926 11 12 13 14 15 11 H 0.000000 12 H 2.878006 0.000000 13 H 2.275108 1.767610 0.000000 14 H 1.767610 2.268015 2.878529 0.000000 15 C 3.074839 4.891093 3.536606 4.569023 0.000000 16 O 4.039272 5.765931 4.649307 5.287287 1.403628 17 C 4.904345 5.973798 4.903310 5.973895 2.288941 18 C 3.537902 4.568533 3.073721 4.891575 1.345415 19 H 2.621876 4.973901 3.669341 4.262496 1.067224 20 H 5.051281 5.818093 5.050393 5.817964 2.976091 21 H 5.872431 7.030165 5.871373 7.030304 3.011221 22 H 3.670685 4.261877 2.620979 4.974522 2.245052 23 O 4.650520 5.287053 4.038354 5.766164 2.260559 16 17 18 19 20 16 O 0.000000 17 C 1.458308 0.000000 18 C 2.260558 2.288940 0.000000 19 H 2.064675 3.259381 2.245051 0.000000 20 H 2.083559 1.098209 2.976092 3.874979 0.000000 21 H 2.082214 1.096859 3.011219 3.919207 1.868765 22 H 3.321178 3.259379 1.067223 2.899692 3.874984 23 O 2.333817 1.458307 1.403628 3.321179 2.083557 21 22 23 21 H 0.000000 22 H 3.919197 0.000000 23 O 2.082215 2.064672 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7573899 0.8213441 0.7920818 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.2345809126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000377 0.000000 0.000189 Rot= 1.000000 0.000000 -0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.557164830522E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.21D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.07D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.47D-06 Max=1.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.10D-07 Max=3.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.58D-08 Max=6.28D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.30D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=2.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000355763 -0.000000378 0.000176990 2 6 0.000370613 0.000000267 0.000189805 3 6 0.000369865 -0.000000166 0.000189257 4 6 0.000355098 0.000000484 0.000176582 5 6 0.000289713 0.000000571 0.000129196 6 6 0.000288197 -0.000000550 0.000128069 7 1 0.000031917 0.000000198 0.000016351 8 1 0.000033930 0.000000201 0.000017676 9 1 0.000033754 -0.000000182 0.000017568 10 1 0.000031772 -0.000000173 0.000016252 11 1 0.000018951 -0.000000463 0.000013866 12 1 0.000023232 -0.000000139 0.000003972 13 1 0.000018504 0.000000675 0.000013941 14 1 0.000023500 0.000000002 0.000004417 15 6 -0.000492733 0.000000026 -0.000272298 16 8 -0.000471537 -0.000005631 -0.000217883 17 6 -0.000205032 -0.000000026 -0.000052214 18 6 -0.000492943 -0.000000217 -0.000272405 19 1 -0.000049764 -0.000001101 -0.000027516 20 1 -0.000002540 -0.000000012 -0.000021833 21 1 -0.000008439 0.000000009 0.000015823 22 1 -0.000049809 0.000001090 -0.000027531 23 8 -0.000472011 0.000005513 -0.000218084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492943 RMS 0.000174262 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 47 Maximum DWI gradient std dev = 0.005930858 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 9.79642 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.501067 -1.420960 0.601214 2 6 0 0.822846 -0.731097 1.530148 3 6 0 0.822529 0.730803 1.530193 4 6 0 1.500647 1.421017 0.601445 5 6 0 2.311562 0.771776 -0.480332 6 6 0 2.311348 -0.771304 -0.480790 7 1 0 1.502312 -2.509572 0.582235 8 1 0 0.245572 -1.226039 2.307939 9 1 0 0.244869 1.225449 2.307886 10 1 0 1.501429 2.509631 0.582536 11 1 0 1.948768 1.138005 -1.463101 12 1 0 3.358259 -1.134037 -0.398119 13 1 0 1.947631 -1.136864 -1.463475 14 1 0 3.358506 1.134183 -0.396572 15 6 0 -1.107462 0.672736 -1.358120 16 8 0 -1.945912 1.166827 -0.346701 17 6 0 -2.472043 -0.000139 0.351942 18 6 0 -1.107436 -0.672686 -1.358228 19 1 0 -0.637911 1.449880 -1.918981 20 1 0 -2.071978 -0.000209 1.374729 21 1 0 -3.564083 -0.000156 0.249457 22 1 0 -0.637876 -1.449725 -1.919226 23 8 0 -1.945856 -1.166971 -0.346879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341198 0.000000 3 C 2.439980 1.461901 0.000000 4 C 2.841977 2.439979 1.341198 0.000000 5 C 2.575798 2.918378 2.502220 1.499779 0.000000 6 C 1.499780 2.502224 2.918383 2.575799 1.543080 7 H 1.088778 2.126778 3.443946 3.930637 3.542764 8 H 2.127716 1.087738 2.183347 3.390316 4.004253 9 H 3.390316 2.183348 1.087738 2.127714 3.500172 10 H 3.930635 3.443946 2.126778 1.088778 2.192292 11 H 3.318152 3.704157 3.223978 2.131492 1.109765 12 H 2.128416 3.210746 3.691333 3.313329 2.175880 13 H 2.131448 3.223595 3.703523 3.317596 2.177595 14 H 3.312765 3.690676 3.210345 2.128369 1.111057 15 C 3.876464 3.746856 3.474276 3.346946 3.531295 16 O 4.413258 3.845868 3.372998 3.583624 4.277851 17 C 4.226875 3.574740 3.574460 4.226606 4.916443 18 C 3.347180 3.474495 3.746668 3.876339 3.814016 19 H 4.378165 4.334393 3.814022 3.305572 3.350960 20 H 3.922181 2.989709 2.989435 3.921925 4.822098 21 H 5.272396 4.628130 4.627846 5.272107 5.970902 22 H 3.305832 3.814225 4.334280 4.378153 3.962912 23 O 3.583946 3.373267 3.845635 4.413092 4.679975 6 7 8 9 10 6 C 0.000000 7 H 2.192290 0.000000 8 H 3.500175 2.490965 0.000000 9 H 4.004257 4.302258 2.451489 0.000000 10 H 3.542763 5.019203 4.302258 2.490964 0.000000 11 H 2.177581 4.205656 4.765535 4.138993 2.503218 12 H 1.111050 2.509528 4.125535 4.752140 4.205451 13 H 1.109771 2.503511 4.138662 4.764776 4.205018 14 H 2.175894 4.204815 4.751357 4.125186 2.509830 15 C 3.813557 4.550053 4.344657 3.946377 3.734520 16 O 4.679594 5.125338 4.192318 3.442353 3.814546 17 C 4.916195 4.705932 3.565696 3.565024 4.705380 18 C 3.530964 3.735014 3.946848 4.344196 4.549712 19 H 3.962346 5.149165 5.080152 4.323896 3.457952 20 H 4.821937 4.438524 2.782908 2.782229 4.438028 21 H 5.970646 5.663592 4.500401 4.499706 5.662983 22 H 3.350713 3.458467 4.324285 5.079791 5.148974 23 O 4.277648 3.815193 3.442950 4.191745 5.124938 11 12 13 14 15 11 H 0.000000 12 H 2.878025 0.000000 13 H 2.274869 1.767728 0.000000 14 H 1.767728 2.268220 2.878629 0.000000 15 C 3.093224 4.912096 3.552372 4.591555 0.000000 16 O 4.051631 5.781942 4.659813 5.304753 1.403600 17 C 4.912568 5.986714 4.911355 5.986841 2.288920 18 C 3.553868 4.590979 3.091921 4.912657 1.345422 19 H 2.644996 4.995901 3.685615 4.288211 1.067237 20 H 5.051257 5.823747 5.050212 5.823616 2.975165 21 H 5.883858 7.044420 5.882621 7.044595 3.011989 22 H 3.687156 4.287485 2.643944 4.996612 2.245037 23 O 4.661219 5.304465 4.050548 5.782218 2.260539 16 17 18 19 20 16 O 0.000000 17 C 1.458329 0.000000 18 C 2.260539 2.288920 0.000000 19 H 2.064715 3.259400 2.245035 0.000000 20 H 2.083551 1.098247 2.975166 3.873994 0.000000 21 H 2.082241 1.096838 3.011986 3.920103 1.868854 22 H 3.321165 3.259397 1.067237 2.899605 3.874000 23 O 2.333798 1.458328 1.403600 3.321165 2.083548 21 22 23 21 H 0.000000 22 H 3.920092 0.000000 23 O 2.082242 2.064712 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7545336 0.8139539 0.7857827 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.7232234936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000372 0.000000 0.000184 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.558175351877E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.46D-06 Max=1.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.06D-07 Max=3.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.49D-08 Max=6.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.28D-08 Max=1.36D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-09 Max=2.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000308070 -0.000000300 0.000152380 2 6 0.000322598 0.000000185 0.000164828 3 6 0.000321674 -0.000000076 0.000164149 4 6 0.000307236 0.000000412 0.000151874 5 6 0.000252300 0.000000545 0.000112192 6 6 0.000250457 -0.000000551 0.000110820 7 1 0.000027504 0.000000184 0.000013985 8 1 0.000029551 0.000000160 0.000015302 9 1 0.000029331 -0.000000137 0.000015169 10 1 0.000027323 -0.000000154 0.000013861 11 1 0.000016958 -0.000000355 0.000012017 12 1 0.000020063 -0.000000105 0.000003563 13 1 0.000016416 0.000000614 0.000012122 14 1 0.000020401 -0.000000061 0.000004107 15 6 -0.000428323 0.000000046 -0.000234624 16 8 -0.000406534 -0.000005171 -0.000186867 17 6 -0.000181581 -0.000000029 -0.000049269 18 6 -0.000428556 -0.000000242 -0.000234750 19 1 -0.000043513 -0.000001101 -0.000023465 20 1 -0.000003665 -0.000000015 -0.000019372 21 1 -0.000007101 0.000000010 0.000012556 22 1 -0.000043563 0.000001093 -0.000023482 23 8 -0.000407044 0.000005049 -0.000187093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428556 RMS 0.000151005 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 14 Maximum DWI gradient std dev = 0.006222505 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 10.05427 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510655 -1.420953 0.605975 2 6 0 0.832929 -0.731091 1.535255 3 6 0 0.832577 0.730801 1.535274 4 6 0 1.510205 1.421014 0.606183 5 6 0 2.319473 0.771775 -0.476801 6 6 0 2.319189 -0.771299 -0.477311 7 1 0 1.512507 -2.509577 0.587419 8 1 0 0.256552 -1.225964 2.313750 9 1 0 0.255756 1.225379 2.313629 10 1 0 1.511544 2.509639 0.587660 11 1 0 1.954731 1.137944 -1.458911 12 1 0 3.366187 -1.134178 -0.396715 13 1 0 1.953333 -1.136704 -1.459299 14 1 0 3.366525 1.134232 -0.394924 15 6 0 -1.120743 0.672736 -1.365550 16 8 0 -1.955421 1.166817 -0.351048 17 6 0 -2.477843 -0.000139 0.350431 18 6 0 -1.120726 -0.672693 -1.365661 19 1 0 -0.653428 1.449836 -1.928363 20 1 0 -2.072149 -0.000215 1.371035 21 1 0 -3.570401 -0.000150 0.253825 22 1 0 -0.653415 -1.449689 -1.928619 23 8 0 -1.955379 -1.166965 -0.351232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341187 0.000000 3 C 2.439966 1.461892 0.000000 4 C 2.841967 2.439966 1.341188 0.000000 5 C 2.575781 2.918354 2.502196 1.499760 0.000000 6 C 1.499762 2.502200 2.918359 2.575782 1.543074 7 H 1.088783 2.126789 3.443949 3.930636 3.542743 8 H 2.127744 1.087734 2.183291 3.390269 4.004221 9 H 3.390269 2.183293 1.087734 2.127742 3.500169 10 H 3.930634 3.443949 2.126789 1.088783 2.192259 11 H 3.317968 3.703614 3.223374 2.131278 1.109800 12 H 2.128526 3.211289 3.691870 3.313529 2.175931 13 H 2.131225 3.222915 3.702856 3.317303 2.177534 14 H 3.312857 3.691088 3.210812 2.128470 1.111034 15 C 3.898038 3.768585 3.497658 3.371874 3.554542 16 O 4.430139 3.864595 3.394298 3.604369 4.294950 17 C 4.241713 3.591561 3.591241 4.241417 4.928936 18 C 3.372152 3.497927 3.768370 3.897893 3.835561 19 H 4.398585 4.354577 3.836927 3.332576 3.377120 20 H 3.929415 3.000104 2.999799 3.929141 4.826677 21 H 5.287704 4.643883 4.643557 5.287383 5.985006 22 H 3.332895 3.837190 4.354454 4.398569 3.985065 23 O 3.604739 3.394625 3.864340 4.429960 4.695619 6 7 8 9 10 6 C 0.000000 7 H 2.192257 0.000000 8 H 3.500174 2.491045 0.000000 9 H 4.004226 4.302222 2.451343 0.000000 10 H 3.542741 5.019215 4.302223 2.491043 0.000000 11 H 2.177517 4.205643 4.764960 4.138383 2.503281 12 H 1.111027 2.509256 4.126121 4.752709 4.205484 13 H 1.109807 2.503630 4.137987 4.764052 4.204883 14 H 2.175948 4.204726 4.751776 4.125706 2.509616 15 C 3.835015 4.568939 4.363399 3.966928 3.757416 16 O 4.695161 5.140342 4.209440 3.463126 3.834604 17 C 4.928627 4.719781 3.582483 3.581705 4.719160 18 C 3.554139 3.758002 3.967502 4.362861 4.568538 19 H 3.984400 5.166951 5.097401 4.344133 3.484344 20 H 4.826469 4.445302 2.795357 2.794585 4.444760 21 H 5.984689 5.678420 4.515693 4.514886 5.677732 22 H 3.376815 3.484971 4.344628 5.096984 5.166719 23 O 4.294692 3.835349 3.463849 4.208790 5.139891 11 12 13 14 15 11 H 0.000000 12 H 2.878021 0.000000 13 H 2.274649 1.767837 0.000000 14 H 1.767836 2.268410 2.878742 0.000000 15 C 3.111860 4.933165 3.568306 4.614181 0.000000 16 O 4.064171 5.797946 4.670417 5.322227 1.403573 17 C 4.921043 5.999746 4.919576 5.999916 2.288902 18 C 3.570089 4.613481 3.110292 4.933835 1.345429 19 H 2.668362 5.018005 3.702083 4.314055 1.067251 20 H 5.051708 5.829777 5.050436 5.829645 2.974379 21 H 5.895405 7.058715 5.893911 7.058940 3.012635 22 H 3.703903 4.313174 2.667088 5.018843 2.245024 23 O 4.672099 5.321860 4.062851 5.798282 2.260521 16 17 18 19 20 16 O 0.000000 17 C 1.458350 0.000000 18 C 2.260520 2.288901 0.000000 19 H 2.064753 3.259420 2.245022 0.000000 20 H 2.083545 1.098280 2.974380 3.873169 0.000000 21 H 2.082269 1.096820 3.012633 3.920858 1.868934 22 H 3.321153 3.259417 1.067251 2.899525 3.873177 23 O 2.333782 1.458349 1.403573 3.321153 2.083542 21 22 23 21 H 0.000000 22 H 3.920846 0.000000 23 O 2.082270 2.064750 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7517520 0.8066413 0.7795191 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2150616318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000368 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.559048665171E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.45D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.02D-07 Max=3.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.40D-08 Max=6.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-09 Max=2.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000265004 -0.000000237 0.000130336 2 6 0.000278518 0.000000123 0.000141890 3 6 0.000277352 -0.000000004 0.000141030 4 6 0.000263935 0.000000358 0.000129692 5 6 0.000218746 0.000000500 0.000097163 6 6 0.000216440 -0.000000546 0.000095448 7 1 0.000023555 0.000000170 0.000011891 8 1 0.000025517 0.000000124 0.000013117 9 1 0.000025238 -0.000000094 0.000012954 10 1 0.000023325 -0.000000133 0.000011735 11 1 0.000015168 -0.000000247 0.000010344 12 1 0.000017212 -0.000000088 0.000003188 13 1 0.000014494 0.000000575 0.000010491 14 1 0.000017650 -0.000000116 0.000003869 15 6 -0.000370339 0.000000059 -0.000200999 16 8 -0.000348052 -0.000004829 -0.000159305 17 6 -0.000158709 -0.000000035 -0.000045204 18 6 -0.000370595 -0.000000265 -0.000201144 19 1 -0.000037901 -0.000001111 -0.000019850 20 1 -0.000004283 -0.000000018 -0.000017210 21 1 -0.000005694 0.000000011 0.000010004 22 1 -0.000037959 0.000001107 -0.000019869 23 8 -0.000348622 0.000004696 -0.000159570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370595 RMS 0.000129996 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 64 Maximum DWI gradient std dev = 0.006657676 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 10.31211 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520232 -1.420945 0.610705 2 6 0 0.843025 -0.731084 1.540351 3 6 0 0.842621 0.730800 1.540332 4 6 0 1.519737 1.421011 0.610879 5 6 0 2.327451 0.771774 -0.473242 6 6 0 2.327063 -0.771295 -0.473828 7 1 0 1.522651 -2.509579 0.592542 8 1 0 0.267539 -1.225891 2.319542 9 1 0 0.266605 1.225312 2.319319 10 1 0 1.521567 2.509646 0.592694 11 1 0 1.960915 1.137916 -1.454730 12 1 0 3.374135 -1.134334 -0.395258 13 1 0 1.959129 -1.136530 -1.455141 14 1 0 3.374609 1.134250 -0.393105 15 6 0 -1.134065 0.672736 -1.372968 16 8 0 -1.964884 1.166808 -0.355338 17 6 0 -2.483723 -0.000141 0.348850 18 6 0 -1.134058 -0.672700 -1.373086 19 1 0 -0.669021 1.449794 -1.937743 20 1 0 -2.072635 -0.000223 1.367326 21 1 0 -3.576752 -0.000143 0.257903 22 1 0 -0.669036 -1.449658 -1.938015 23 8 0 -1.964859 -1.166960 -0.355531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341178 0.000000 3 C 2.439953 1.461884 0.000000 4 C 2.841957 2.439953 1.341179 0.000000 5 C 2.575765 2.918332 2.502175 1.499743 0.000000 6 C 1.499745 2.502179 2.918338 2.575766 1.543069 7 H 1.088788 2.126800 3.443952 3.930634 3.542722 8 H 2.127772 1.087731 2.183238 3.390225 4.004192 9 H 3.390224 2.183240 1.087731 2.127770 3.500169 10 H 3.930633 3.443952 2.126800 1.088788 2.192229 11 H 3.317830 3.703154 3.222844 2.131085 1.109832 12 H 2.128629 3.211808 3.692397 3.313743 2.175978 13 H 2.131019 3.222274 3.702211 3.317005 2.177478 14 H 3.312910 3.691428 3.211217 2.128560 1.111014 15 C 3.919662 3.790386 3.521076 3.396797 3.577905 16 O 4.446992 3.883296 3.415517 3.625021 4.312087 17 C 4.256631 3.608491 3.608112 4.256292 4.941567 18 C 3.397139 3.521418 3.790129 3.919487 3.857236 19 H 4.419113 4.374888 3.859925 3.359607 3.403426 20 H 3.936955 3.010842 3.010489 3.936655 4.831607 21 H 5.303055 4.659761 4.659373 5.302685 5.999170 22 H 3.360014 3.860273 4.374746 4.419087 4.007400 23 O 3.625462 3.415929 3.883006 4.446791 4.711313 6 7 8 9 10 6 C 0.000000 7 H 2.192227 0.000000 8 H 3.500174 2.491122 0.000000 9 H 4.004197 4.302188 2.451203 0.000000 10 H 3.542720 5.019225 4.302189 2.491120 0.000000 11 H 2.177457 4.205665 4.764477 4.137846 2.503321 12 H 1.111004 2.508992 4.126677 4.753273 4.205549 13 H 1.109841 2.503754 4.137354 4.763348 4.204722 14 H 2.175998 4.204609 4.752116 4.126164 2.509438 15 C 3.856564 4.587864 4.382227 3.987506 3.780271 16 O 4.710743 5.155308 4.226548 3.483785 3.854520 17 C 4.941168 4.733677 3.599380 3.598442 4.732953 18 C 3.577394 3.780995 3.988233 4.381571 4.587370 19 H 4.006594 5.184824 5.114774 4.364443 3.510708 20 H 4.831329 4.452329 2.808094 2.807182 4.451717 21 H 5.998761 5.693255 4.531157 4.530184 5.692450 22 H 3.403033 3.511502 4.365094 5.114273 5.184527 23 O 4.311744 3.855411 3.484693 4.225780 5.154777 11 12 13 14 15 11 H 0.000000 12 H 2.877984 0.000000 13 H 2.274447 1.767936 0.000000 14 H 1.767935 2.268585 2.878880 0.000000 15 C 3.130811 4.954320 3.584417 4.636946 0.000000 16 O 4.076935 5.813947 4.681113 5.339727 1.403546 17 C 4.929795 6.012869 4.927951 6.013102 2.288886 18 C 3.586622 4.636061 3.128847 4.955150 1.345436 19 H 2.692049 5.040247 3.718756 4.340094 1.067266 20 H 5.052611 5.836112 5.051003 5.835976 2.973718 21 H 5.907118 7.073036 5.905241 7.073336 3.013176 22 H 3.720987 4.338981 2.690440 5.041269 2.245014 23 O 4.683203 5.339241 4.075261 5.814370 2.260504 16 17 18 19 20 16 O 0.000000 17 C 1.458370 0.000000 18 C 2.260503 2.288885 0.000000 19 H 2.064788 3.259442 2.245012 0.000000 20 H 2.083540 1.098310 2.973719 3.872487 0.000000 21 H 2.082296 1.096806 3.013173 3.921489 1.869007 22 H 3.321143 3.259440 1.067265 2.899452 3.872497 23 O 2.333768 1.458369 1.403546 3.321144 2.083537 21 22 23 21 H 0.000000 22 H 3.921475 0.000000 23 O 2.082297 2.064784 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7490443 0.7994081 0.7732939 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.7102674202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000364 0.000000 0.000175 Rot= 1.000000 0.000000 -0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.559798190712E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.14D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.44D-06 Max=1.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.98D-07 Max=3.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.31D-08 Max=6.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.24D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.41D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226277 -0.000000188 0.000110668 2 6 0.000238254 0.000000083 0.000120950 3 6 0.000236730 0.000000053 0.000119826 4 6 0.000224866 0.000000327 0.000109832 5 6 0.000188784 0.000000432 0.000083940 6 6 0.000185800 -0.000000534 0.000081725 7 1 0.000020041 0.000000159 0.000010050 8 1 0.000021825 0.000000095 0.000011125 9 1 0.000021458 -0.000000054 0.000010916 10 1 0.000019739 -0.000000109 0.000009847 11 1 0.000013576 -0.000000132 0.000008823 12 1 0.000014643 -0.000000091 0.000002823 13 1 0.000012708 0.000000561 0.000009037 14 1 0.000015232 -0.000000171 0.000003707 15 6 -0.000318321 0.000000065 -0.000171044 16 8 -0.000295510 -0.000004597 -0.000134840 17 6 -0.000136700 -0.000000046 -0.000040419 18 6 -0.000318622 -0.000000288 -0.000171231 19 1 -0.000032889 -0.000001134 -0.000016627 20 1 -0.000004519 -0.000000022 -0.000015333 21 1 -0.000004240 0.000000012 0.000008026 22 1 -0.000032954 0.000001135 -0.000016644 23 8 -0.000296177 0.000004446 -0.000135157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318622 RMS 0.000111071 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 16 Maximum DWI gradient std dev = 0.007282554 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 10.56995 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.529798 -1.420937 0.615407 2 6 0 0.853116 -0.731076 1.545424 3 6 0 0.852630 0.730800 1.545344 4 6 0 1.529233 1.421010 0.615527 5 6 0 2.335523 0.771774 -0.469632 6 6 0 2.334974 -0.771290 -0.470336 7 1 0 1.532756 -2.509580 0.597617 8 1 0 0.278508 -1.225820 2.325299 9 1 0 0.277358 1.225249 2.324916 10 1 0 1.531485 2.509652 0.597628 11 1 0 1.967396 1.137936 -1.450551 12 1 0 3.382104 -1.134523 -0.393758 13 1 0 1.965006 -1.136325 -1.450995 14 1 0 3.382789 1.134222 -0.391041 15 6 0 -1.147444 0.672734 -1.380391 16 8 0 -1.974295 1.166799 -0.359566 17 6 0 -2.489643 -0.000143 0.347232 18 6 0 -1.147453 -0.672709 -1.380518 19 1 0 -0.684718 1.449754 -1.947146 20 1 0 -2.073340 -0.000235 1.363615 21 1 0 -3.583103 -0.000134 0.261780 22 1 0 -0.684774 -1.449632 -1.947443 23 8 0 -1.974293 -1.166957 -0.359772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341171 0.000000 3 C 2.439941 1.461876 0.000000 4 C 2.841947 2.439942 1.341171 0.000000 5 C 2.575750 2.918312 2.502155 1.499727 0.000000 6 C 1.499729 2.502161 2.918319 2.575751 1.543064 7 H 1.088792 2.126811 3.443955 3.930632 3.542703 8 H 2.127799 1.087727 2.183187 3.390182 4.004165 9 H 3.390182 2.183189 1.087727 2.127797 3.500169 10 H 3.930630 3.443955 2.126811 1.088792 2.192200 11 H 3.317756 3.702795 3.222398 2.130915 1.109862 12 H 2.128728 3.212316 3.692937 3.313991 2.176019 13 H 2.130828 3.221654 3.701565 3.316681 2.177429 14 H 3.312906 3.691677 3.211548 2.128638 1.110995 15 C 3.941357 3.812258 3.544516 3.421725 3.601437 16 O 4.463812 3.901944 3.436609 3.645563 4.329282 17 C 4.271590 3.625460 3.624988 4.271184 4.954326 18 C 3.422168 3.544971 3.811934 3.941129 3.879094 19 H 4.439778 4.395338 3.883017 3.386694 3.429950 20 H 3.944720 3.021808 3.021380 3.944376 4.836824 21 H 5.318411 4.675688 4.675204 5.317966 6.013397 22 H 3.387234 3.883497 4.395163 4.439733 4.029983 23 O 3.646112 3.437151 3.901595 4.463572 4.727078 6 7 8 9 10 6 C 0.000000 7 H 2.192198 0.000000 8 H 3.500175 2.491198 0.000000 9 H 4.004171 4.302155 2.451069 0.000000 10 H 3.542700 5.019233 4.302156 2.491194 0.000000 11 H 2.177401 4.205743 4.764108 4.137391 2.503330 12 H 1.110983 2.508723 4.127216 4.753858 4.205669 13 H 1.109874 2.503894 4.136748 4.762635 4.204515 14 H 2.176046 4.204445 4.752353 4.126549 2.509303 15 C 3.878226 4.606855 4.401135 4.008071 3.803089 16 O 4.726336 5.170239 4.243612 3.504255 3.874269 17 C 4.953788 4.747595 3.616310 3.615123 4.746708 18 C 3.600757 3.804029 4.009037 4.400293 4.606212 19 H 4.028963 5.202821 5.132279 4.384804 3.537063 20 H 4.836438 4.459540 2.821007 2.819875 4.458815 21 H 6.012846 5.708076 4.546698 4.545466 5.707086 22 H 3.429413 3.538115 4.385696 5.131641 5.202415 23 O 4.328806 3.875387 3.505451 4.242657 5.169580 11 12 13 14 15 11 H 0.000000 12 H 2.877895 0.000000 13 H 2.274262 1.768027 0.000000 14 H 1.768025 2.268747 2.879061 0.000000 15 C 3.150169 4.975583 3.600697 4.659914 0.000000 16 O 4.089988 5.829945 4.691874 5.357275 1.403519 17 C 4.938870 6.026051 4.936438 6.026382 2.288873 18 C 3.603557 4.658739 3.147588 4.976661 1.345443 19 H 2.716164 5.062662 3.735640 4.366421 1.067281 20 H 5.053960 5.842674 5.051828 5.842529 2.973170 21 H 5.919064 7.087360 5.916591 7.087778 3.013621 22 H 3.738505 4.364943 2.714029 5.063967 2.245006 23 O 4.694597 5.356603 4.087760 5.830500 2.260488 16 17 18 19 20 16 O 0.000000 17 C 1.458390 0.000000 18 C 2.260487 2.288872 0.000000 19 H 2.064820 3.259467 2.245004 0.000000 20 H 2.083538 1.098337 2.973172 3.871935 0.000000 21 H 2.082323 1.096794 3.013618 3.922011 1.869071 22 H 3.321134 3.259464 1.067280 2.899387 3.871947 23 O 2.333757 1.458388 1.403520 3.321135 2.083534 21 22 23 21 H 0.000000 22 H 3.921993 0.000000 23 O 2.082324 2.064815 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7464098 0.7922564 0.7671104 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.2090314454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000362 0.000000 0.000171 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.560436394767E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.12D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=9.90D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.43D-06 Max=1.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.94D-07 Max=3.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.22D-08 Max=6.04D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000191624 -0.000000152 0.000093214 2 6 0.000201706 0.000000064 0.000101988 3 6 0.000199631 0.000000100 0.000100453 4 6 0.000189687 0.000000320 0.000092083 5 6 0.000162208 0.000000336 0.000072408 6 6 0.000158170 -0.000000525 0.000069413 7 1 0.000016934 0.000000150 0.000008444 8 1 0.000018472 0.000000072 0.000009325 9 1 0.000017971 -0.000000015 0.000009049 10 1 0.000016521 -0.000000083 0.000008167 11 1 0.000012193 0.000000002 0.000007434 12 1 0.000012308 -0.000000116 0.000002437 13 1 0.000011025 0.000000584 0.000007754 14 1 0.000013138 -0.000000232 0.000003634 15 6 -0.000271842 0.000000065 -0.000144431 16 8 -0.000248399 -0.000004480 -0.000113160 17 6 -0.000115754 -0.000000061 -0.000035237 18 6 -0.000272210 -0.000000320 -0.000144668 19 1 -0.000028436 -0.000001173 -0.000013748 20 1 -0.000004475 -0.000000030 -0.000013734 21 1 -0.000002751 0.000000015 0.000006508 22 1 -0.000028516 0.000001184 -0.000013768 23 8 -0.000249203 0.000004296 -0.000113562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272210 RMS 0.000094085 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 96 Maximum DWI gradient std dev = 0.008176723 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 10.82779 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.539359 -1.420928 0.620086 2 6 0 0.863182 -0.731067 1.550461 3 6 0 0.862560 0.730803 1.550280 4 6 0 1.538676 1.421009 0.620117 5 6 0 2.343733 0.771776 -0.465939 6 6 0 2.342918 -0.771284 -0.466837 7 1 0 1.542849 -2.509579 0.602664 8 1 0 0.289444 -1.225749 2.331011 9 1 0 0.287936 1.225193 2.330362 10 1 0 1.541266 2.509659 0.602440 11 1 0 1.974303 1.138036 -1.446360 12 1 0 3.390080 -1.134778 -0.392263 13 1 0 1.970913 -1.136054 -1.446860 14 1 0 3.391114 1.134115 -0.388611 15 6 0 -1.160903 0.672730 -1.387836 16 8 0 -1.983640 1.166790 -0.363726 17 6 0 -2.495553 -0.000146 0.345612 18 6 0 -1.160935 -0.672720 -1.387977 19 1 0 -0.700560 1.449716 -1.956605 20 1 0 -2.074154 -0.000254 1.359918 21 1 0 -3.589413 -0.000119 0.265556 22 1 0 -0.700678 -1.449612 -1.956940 23 8 0 -1.983674 -1.166957 -0.363953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341164 0.000000 3 C 2.439931 1.461870 0.000000 4 C 2.841937 2.439931 1.341164 0.000000 5 C 2.575736 2.918293 2.502137 1.499713 0.000000 6 C 1.499715 2.502144 2.918302 2.575738 1.543060 7 H 1.088796 2.126822 3.443958 3.930630 3.542685 8 H 2.127826 1.087724 2.183139 3.390143 4.004139 9 H 3.390142 2.183141 1.087724 2.127824 3.500170 10 H 3.930627 3.443958 2.126822 1.088796 2.192173 11 H 3.317782 3.702577 3.222059 2.130768 1.109888 12 H 2.128826 3.212844 3.693537 3.314311 2.176055 13 H 2.130648 3.221027 3.700872 3.316292 2.177387 14 H 3.312809 3.691794 3.211782 2.128700 1.110979 15 C 3.963152 3.834208 3.567955 3.446668 3.625214 16 O 4.480591 3.920506 3.457508 3.665963 4.346567 17 C 4.286545 3.642390 3.641762 4.286028 4.967209 18 C 3.447278 3.568595 3.833766 3.962833 3.901208 19 H 4.460624 4.415950 3.906203 3.413868 3.456792 20 H 3.952612 3.032876 3.032321 3.952194 4.842263 21 H 5.333731 4.691574 4.690930 5.333162 6.027697 22 H 3.414623 3.906895 4.415712 4.460538 4.052911 23 O 3.666687 3.458261 3.920055 4.480280 4.742946 6 7 8 9 10 6 C 0.000000 7 H 2.192171 0.000000 8 H 3.500178 2.491270 0.000000 9 H 4.004147 4.302124 2.450942 0.000000 10 H 3.542680 5.019238 4.302126 2.491266 0.000000 11 H 2.177349 4.205919 4.763902 4.137036 2.503288 12 H 1.110962 2.508430 4.127764 4.754518 4.205884 13 H 1.109906 2.504069 4.136144 4.761860 4.204218 14 H 2.176092 4.204190 4.752436 4.126842 2.509231 15 C 3.900023 4.625955 4.420130 4.028566 3.825862 16 O 4.741926 5.185145 4.260605 3.524426 3.893807 17 C 4.966440 4.761515 3.633196 3.631597 4.760355 18 C 3.624252 3.827160 4.029927 4.418976 4.625060 19 H 4.051544 5.220992 5.149938 4.405181 3.563421 20 H 4.841698 4.466862 2.833982 2.832481 4.465949 21 H 6.026910 5.722861 4.562214 4.560553 5.721568 22 H 3.456011 3.564900 4.406470 5.149068 5.220399 23 O 4.345865 3.895298 3.526096 4.259334 5.184266 11 12 13 14 15 11 H 0.000000 12 H 2.877712 0.000000 13 H 2.274093 1.768110 0.000000 14 H 1.768106 2.268895 2.879328 0.000000 15 C 3.170087 4.996969 3.617106 4.683181 0.000000 16 O 4.103443 5.845930 4.702633 5.374911 1.403493 17 C 4.948357 6.039248 4.944953 6.039741 2.288863 18 C 3.621045 4.681526 3.166484 4.998453 1.345450 19 H 2.740874 5.085283 3.752707 4.393177 1.067296 20 H 5.055780 5.849370 5.052783 5.849213 2.972724 21 H 5.931357 7.101654 5.927895 7.102265 3.013983 22 H 3.756613 4.391086 2.737864 5.087048 2.245000 23 O 4.706398 5.373925 4.100293 5.846698 2.260473 16 17 18 19 20 16 O 0.000000 17 C 1.458408 0.000000 18 C 2.260471 2.288862 0.000000 19 H 2.064850 3.259494 2.244998 0.000000 20 H 2.083539 1.098360 2.972727 3.871499 0.000000 21 H 2.082350 1.096786 3.013978 3.922434 1.869128 22 H 3.321127 3.259490 1.067295 2.899328 3.871514 23 O 2.333747 1.458407 1.403494 3.321129 2.083534 21 22 23 21 H 0.000000 22 H 3.922411 0.000000 23 O 2.082351 2.064844 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7438478 0.7851890 0.7609723 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7115956377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000361 0.000000 0.000169 Rot= 1.000000 -0.000001 -0.000029 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) = -0.560974871368E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.09D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.73D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.42D-06 Max=1.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.90D-07 Max=3.61D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.14D-08 Max=5.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.31D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160850 -0.000000122 0.000077850 2 6 0.000168796 0.000000076 0.000085001 3 6 0.000165818 0.000000135 0.000082790 4 6 0.000158042 0.000000342 0.000076229 5 6 0.000138911 0.000000200 0.000062519 6 6 0.000133119 -0.000000532 0.000058234 7 1 0.000014218 0.000000148 0.000007063 8 1 0.000015472 0.000000059 0.000007726 9 1 0.000014745 0.000000025 0.000007337 10 1 0.000013624 -0.000000054 0.000006666 11 1 0.000011053 0.000000177 0.000006156 12 1 0.000010142 -0.000000172 0.000001972 13 1 0.000009388 0.000000668 0.000006652 14 1 0.000011367 -0.000000319 0.000003689 15 6 -0.000230514 0.000000058 -0.000120829 16 8 -0.000206212 -0.000004487 -0.000094012 17 6 -0.000096000 -0.000000092 -0.000029914 18 6 -0.000230972 -0.000000361 -0.000121152 19 1 -0.000024509 -0.000001232 -0.000011174 20 1 -0.000004237 -0.000000037 -0.000012419 21 1 -0.000001222 0.000000015 0.000005357 22 1 -0.000024612 0.000001262 -0.000011193 23 8 -0.000207266 0.000004245 -0.000094550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230972 RMS 0.000078900 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 24 Maximum DWI gradient std dev = 0.009472545 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 11.08564 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.548929 -1.420916 0.624757 2 6 0 0.873210 -0.731054 1.555456 3 6 0 0.872345 0.730810 1.555094 4 6 0 1.548035 1.421012 0.624626 5 6 0 2.352157 0.771778 -0.462103 6 6 0 2.350865 -0.771277 -0.463349 7 1 0 1.552986 -2.509575 0.607728 8 1 0 0.300353 -1.225677 2.336685 9 1 0 0.298204 1.225145 2.335561 10 1 0 1.550843 2.509667 0.607082 11 1 0 1.981883 1.138288 -1.442139 12 1 0 3.398016 -1.135169 -0.390905 13 1 0 1.976703 -1.135644 -1.442737 14 1 0 3.399673 1.133858 -0.385583 15 6 0 -1.174469 0.672723 -1.395328 16 8 0 -1.992900 1.166780 -0.367807 17 6 0 -2.501389 -0.000152 0.344035 18 6 0 -1.174539 -0.672733 -1.395493 19 1 0 -0.716596 1.449676 -1.966161 20 1 0 -2.074942 -0.000287 1.356252 21 1 0 -3.595622 -0.000097 0.269350 22 1 0 -0.716815 -1.449600 -1.966560 23 8 0 -1.992990 -1.166960 -0.368068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341159 0.000000 3 C 2.439921 1.461864 0.000000 4 C 2.841928 2.439922 1.341159 0.000000 5 C 2.575723 2.918276 2.502120 1.499699 0.000000 6 C 1.499702 2.502130 2.918287 2.575725 1.543056 7 H 1.088800 2.126834 3.443961 3.930627 3.542668 8 H 2.127853 1.087720 2.183094 3.390106 4.004115 9 H 3.390104 2.183097 1.087720 2.127849 3.500170 10 H 3.930623 3.443961 2.126833 1.088800 2.192149 11 H 3.317987 3.702590 3.221881 2.130651 1.109911 12 H 2.128929 3.213451 3.694293 3.314783 2.176083 13 H 2.130470 3.220334 3.700034 3.315756 2.177354 14 H 3.312538 3.691686 3.211863 2.128742 1.110966 15 C 3.985094 3.856256 3.591353 3.471626 3.649358 16 O 4.497322 3.938946 3.478110 3.686161 4.363993 17 C 4.301448 3.659191 3.658285 4.300730 4.980225 18 C 3.472530 3.592322 3.855598 3.984603 3.923699 19 H 4.481714 4.436762 3.929471 3.441157 3.484104 20 H 3.960519 3.043896 3.043114 3.959966 4.847855 21 H 5.348968 4.707317 4.706389 5.348176 6.042094 22 H 3.442287 3.930532 4.436402 4.481540 4.076334 23 O 3.687193 3.479233 3.938303 4.496877 4.758976 6 7 8 9 10 6 C 0.000000 7 H 2.192145 0.000000 8 H 3.500181 2.491340 0.000000 9 H 4.004125 4.302095 2.450823 0.000000 10 H 3.542661 5.019242 4.302097 2.491333 0.000000 11 H 2.177296 4.206283 4.763967 4.136827 2.503154 12 H 1.110941 2.508066 4.128371 4.755369 4.206287 13 H 1.109938 2.504322 4.135491 4.760906 4.203737 14 H 2.176140 4.203751 4.752255 4.126993 2.509264 15 C 3.921952 4.645242 4.439250 4.048885 3.848550 16 O 4.757466 5.200054 4.277514 3.544116 3.913038 17 C 4.979043 4.775426 3.649975 3.647636 4.773779 18 C 3.647886 3.850490 4.050951 4.437531 4.643887 19 H 4.074358 5.239426 5.167802 4.425500 3.589769 20 H 4.846972 4.474224 2.846903 2.844741 4.472967 21 H 6.040884 5.737608 4.577613 4.575187 5.735772 22 H 3.482876 3.592005 4.427492 5.166505 5.238482 23 O 4.362880 3.915194 3.546627 4.275670 5.198774 11 12 13 14 15 11 H 0.000000 12 H 2.877348 0.000000 13 H 2.273939 1.768186 0.000000 14 H 1.768180 2.269033 2.879767 0.000000 15 C 3.190846 5.018462 3.633501 4.706911 0.000000 16 O 4.117511 5.861866 4.713213 5.392703 1.403467 17 C 4.958446 6.052386 4.953302 6.053169 2.288856 18 C 3.639364 4.704391 3.185411 5.020667 1.345457 19 H 2.766469 5.108120 3.769843 4.420593 1.067311 20 H 5.058178 5.856089 5.053632 5.855909 2.972370 21 H 5.944214 7.115848 5.938983 7.116807 3.014270 22 H 3.775599 4.417396 2.761882 5.110696 2.244997 23 O 4.718836 5.391148 4.112707 5.863010 2.260459 16 17 18 19 20 16 O 0.000000 17 C 1.458427 0.000000 18 C 2.260456 2.288855 0.000000 19 H 2.064877 3.259523 2.244994 0.000000 20 H 2.083543 1.098380 2.972374 3.871165 0.000000 21 H 2.082376 1.096779 3.014264 3.922773 1.869178 22 H 3.321121 3.259518 1.067310 2.899276 3.871188 23 O 2.333739 1.458424 1.403469 3.321124 2.083536 21 22 23 21 H 0.000000 22 H 3.922740 0.000000 23 O 2.082379 2.064869 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7413572 0.7782103 0.7548854 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.2183254117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000360 0.000000 0.000167 Rot= 1.000000 -0.000001 -0.000027 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.561424436772E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.07D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.41D-06 Max=1.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.87D-07 Max=3.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.06D-08 Max=5.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=2.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133858 -0.000000098 0.000064504 2 6 0.000139579 0.000000129 0.000070067 3 6 0.000134962 0.000000172 0.000066654 4 6 0.000129501 0.000000392 0.000062006 5 6 0.000119001 -0.000000014 0.000054377 6 6 0.000110056 -0.000000581 0.000047768 7 1 0.000011902 0.000000173 0.000005913 8 1 0.000012856 0.000000066 0.000006350 9 1 0.000011732 0.000000065 0.000005748 10 1 0.000010980 -0.000000013 0.000005297 11 1 0.000010264 0.000000426 0.000004991 12 1 0.000007999 -0.000000268 0.000001319 13 1 0.000007697 0.000000887 0.000005796 14 1 0.000009929 -0.000000481 0.000003966 15 6 -0.000193955 0.000000035 -0.000099934 16 8 -0.000168499 -0.000004646 -0.000077171 17 6 -0.000077501 -0.000000145 -0.000024656 18 6 -0.000194592 -0.000000429 -0.000100404 19 1 -0.000021085 -0.000001318 -0.000008858 20 1 -0.000003876 -0.000000057 -0.000011406 21 1 0.000000372 0.000000018 0.000004502 22 1 -0.000021223 0.000001380 -0.000008870 23 8 -0.000169956 0.000004306 -0.000077955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194592 RMS 0.000065397 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 34 Maximum DWI gradient std dev = 0.011411962 at pt 288 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 11.34348 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.558548 -1.420898 0.629458 2 6 0 0.883210 -0.731033 1.560423 3 6 0 0.881864 0.730826 1.559703 4 6 0 1.557238 1.421020 0.629006 5 6 0 2.360945 0.771783 -0.458010 6 6 0 2.358712 -0.771267 -0.459942 7 1 0 1.563302 -2.509566 0.612920 8 1 0 0.311321 -1.225597 2.342393 9 1 0 0.307906 1.225113 2.340330 10 1 0 1.560053 2.509677 0.611436 11 1 0 1.990670 1.138865 -1.437851 12 1 0 3.405764 -1.135872 -0.390069 13 1 0 1.981955 -1.134920 -1.438640 14 1 0 3.408654 1.133275 -0.381451 15 6 0 -1.188174 0.672710 -1.402897 16 8 0 -2.002035 1.166764 -0.371786 17 6 0 -2.507062 -0.000164 0.342559 18 6 0 -1.188308 -0.672754 -1.403106 19 1 0 -0.732884 1.449632 -1.975864 20 1 0 -2.075525 -0.000347 1.352636 21 1 0 -3.601649 -0.000060 0.273314 22 1 0 -0.733281 -1.449598 -1.976382 23 8 0 -2.002223 -1.166969 -0.372112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341154 0.000000 3 C 2.439913 1.461859 0.000000 4 C 2.841919 2.439914 1.341154 0.000000 5 C 2.575709 2.918258 2.502104 1.499686 0.000000 6 C 1.499691 2.502119 2.918274 2.575711 1.543053 7 H 1.088804 2.126845 3.443965 3.930624 3.542652 8 H 2.127879 1.087717 2.183051 3.390072 4.004091 9 H 3.390069 2.183056 1.087716 2.127872 3.500169 10 H 3.930617 3.443965 2.126844 1.088803 2.192126 11 H 3.318566 3.703057 3.221999 2.130580 1.109928 12 H 2.129057 3.214280 3.695435 3.315608 2.176100 13 H 2.130278 3.219432 3.698820 3.314871 2.177335 14 H 3.311892 3.691123 3.211652 2.128747 1.110960 15 C 4.007262 3.878452 3.614614 3.496553 3.674081 16 O 4.514005 3.957234 3.498223 3.706029 4.381671 17 C 4.316246 3.675773 3.674317 4.315130 4.993426 18 C 3.498036 3.616226 3.877356 4.006419 3.946783 19 H 4.503144 4.457846 3.952763 3.468548 3.512142 20 H 3.968305 3.054700 3.053464 3.967479 4.853544 21 H 5.364071 4.722810 4.721322 5.362844 6.056658 22 H 3.470404 3.954538 4.457223 4.502773 4.100515 23 O 3.707657 3.500066 3.956198 4.513279 4.775289 6 7 8 9 10 6 C 0.000000 7 H 2.192121 0.000000 8 H 3.500187 2.491408 0.000000 9 H 4.004106 4.302069 2.450713 0.000000 10 H 3.542641 5.019245 4.302071 2.491396 0.000000 11 H 2.177238 4.207060 4.764571 4.136881 2.502826 12 H 1.110917 2.507527 4.129162 4.756686 4.207100 13 H 1.109973 2.504760 4.134665 4.759497 4.202845 14 H 2.176194 4.202903 4.751534 4.126884 2.509509 15 C 3.943936 4.664871 4.458616 4.068802 3.871013 16 O 4.772824 5.215043 4.294389 3.562977 3.931744 17 C 4.991429 4.789369 3.666648 3.662846 4.786755 18 C 3.671596 3.874223 4.072259 4.455768 4.662590 19 H 4.097362 5.258282 5.185997 4.445581 3.615990 20 H 4.852032 4.481565 2.859701 2.856227 4.479624 21 H 6.054612 5.752362 4.592860 4.588924 5.749459 22 H 3.510006 3.619711 4.448954 5.183836 5.256619 23 O 4.379732 3.935204 3.567137 4.291398 5.212957 11 12 13 14 15 11 H 0.000000 12 H 2.876589 0.000000 13 H 2.273802 1.768258 0.000000 14 H 1.768245 2.269165 2.880595 0.000000 15 C 3.213032 5.039946 3.649455 4.731416 0.000000 16 O 4.132671 5.877649 4.723145 5.410801 1.403442 17 C 4.969592 6.065319 4.961009 6.066677 2.288852 18 C 3.659108 4.727179 3.203971 5.043568 1.345464 19 H 2.793525 5.131080 3.786670 4.449109 1.067328 20 H 5.061478 5.862676 5.053872 5.862455 2.972097 21 H 5.958126 7.129796 5.949397 7.131445 3.014492 22 H 3.796059 4.443704 2.785802 5.135237 2.244995 23 O 4.732428 5.408107 4.124583 5.879524 2.260446 16 17 18 19 20 16 O 0.000000 17 C 1.458445 0.000000 18 C 2.260442 2.288850 0.000000 19 H 2.064903 3.259556 2.244991 0.000000 20 H 2.083550 1.098399 2.972104 3.870922 0.000000 21 H 2.082402 1.096775 3.014484 3.923037 1.869222 22 H 3.321117 3.259547 1.067325 2.899230 3.870957 23 O 2.333734 1.458441 1.403444 3.321121 2.083540 21 22 23 21 H 0.000000 22 H 3.922987 0.000000 23 O 2.082406 2.064891 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7389366 0.7713299 0.7488599 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.7299299935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000360 0.000001 0.000166 Rot= 1.000000 -0.000003 -0.000025 0.000002 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) = -0.561795300897E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.05D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.38D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.40D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.83D-07 Max=3.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 37 RMS=5.98D-08 Max=5.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.19D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.11D-09 Max=2.32D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110889 -0.000000030 0.000053214 2 6 0.000114340 0.000000283 0.000057503 3 6 0.000106488 0.000000192 0.000051654 4 6 0.000103469 0.000000494 0.000048948 5 6 0.000103188 -0.000000364 0.000048403 6 6 0.000087940 -0.000000709 0.000037160 7 1 0.000010051 0.000000249 0.000005033 8 1 0.000010741 0.000000118 0.000005228 9 1 0.000008827 0.000000099 0.000004202 10 1 0.000008482 0.000000014 0.000003981 11 1 0.000010145 0.000000780 0.000004071 12 1 0.000005458 -0.000000393 0.000000198 13 1 0.000005772 0.000001446 0.000005452 14 1 0.000008752 -0.000000888 0.000004704 15 6 -0.000161869 -0.000000016 -0.000081428 16 8 -0.000134749 -0.000005032 -0.000062453 17 6 -0.000060255 -0.000000258 -0.000019639 18 6 -0.000162817 -0.000000541 -0.000082196 19 1 -0.000018141 -0.000001430 -0.000006752 20 1 -0.000003461 -0.000000095 -0.000010743 21 1 0.000002086 0.000000023 0.000003881 22 1 -0.000018349 0.000001574 -0.000006745 23 8 -0.000136987 0.000004482 -0.000063677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162817 RMS 0.000053492 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 46 Maximum DWI gradient std dev = 0.014481171 at pt 385 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 11.60130 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001299 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.016442 -1.352794 0.274083 2 6 0 0.636978 -0.698459 1.451408 3 6 0 0.636627 0.698148 1.451465 4 6 0 1.015989 1.352784 0.274185 5 6 0 2.119854 0.771583 -0.578119 6 6 0 2.119782 -0.771192 -0.578538 7 1 0 0.873232 -2.429064 0.184705 8 1 0 0.187411 -1.252227 2.270393 9 1 0 0.186692 1.251666 2.270402 10 1 0 0.872546 2.429069 0.185052 11 1 0 2.060766 1.157177 -1.613023 12 1 0 3.091141 -1.137695 -0.183966 13 1 0 2.060070 -1.156092 -1.613670 14 1 0 3.091050 1.137740 -0.182830 15 6 0 -0.572021 0.706811 -0.948232 16 8 0 -1.711640 1.163786 -0.248597 17 6 0 -2.365495 -0.000127 0.323536 18 6 0 -0.571885 -0.706677 -0.948283 19 1 0 -0.272258 1.407516 -1.706388 20 1 0 -2.199776 -0.000236 1.408838 21 1 0 -3.411087 -0.000204 -0.009041 22 1 0 -0.271994 -1.407506 -1.706226 23 8 0 -1.711454 -1.163852 -0.248865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399372 0.000000 3 C 2.395173 1.396608 0.000000 4 C 2.705578 2.395225 1.399447 0.000000 5 C 2.541012 2.911859 2.514869 1.510872 0.000000 6 C 1.510822 2.514891 2.911979 2.541017 1.542775 7 H 1.089429 2.157625 3.382324 3.785599 3.518538 8 H 2.163946 1.086051 2.162499 3.384889 3.993015 9 H 3.384818 2.162522 1.086040 2.163988 3.475870 10 H 3.785647 3.382393 2.157672 1.089455 2.210310 11 H 3.309340 3.855035 3.410273 2.165958 1.105984 12 H 2.135521 2.981659 3.474132 3.273934 2.178094 13 H 2.165978 3.410179 3.854795 3.308860 2.189034 14 H 3.273458 3.473447 2.981334 2.135646 1.110651 15 C 2.873890 3.032283 2.686903 2.105555 2.717972 16 O 3.748173 3.445864 2.936219 2.783699 3.865586 17 C 3.642753 3.282470 3.282155 3.642421 4.639706 18 C 2.105808 2.686994 3.031967 2.873526 3.093176 19 H 3.633500 3.903014 3.361742 2.363312 2.720221 20 H 3.668943 2.921730 2.921427 3.668684 4.816940 21 H 4.638175 4.359737 4.359444 4.637865 5.613449 22 H 2.363194 3.361493 3.902612 3.633198 3.426659 23 O 2.783988 2.936435 3.445525 3.747796 4.305024 6 7 8 9 10 6 C 0.000000 7 H 2.210196 0.000000 8 H 3.475897 2.491062 0.000000 9 H 3.993151 4.285936 2.503894 0.000000 10 H 3.518571 4.858133 4.286024 2.491056 0.000000 11 H 2.189120 4.183681 4.939191 4.313012 2.502529 12 H 1.110653 2.592812 3.803767 4.490968 4.216651 13 H 1.105988 2.502638 4.313008 4.938913 4.183180 14 H 2.178065 4.216147 4.490141 3.803501 2.593189 15 C 3.093052 3.634008 3.843711 3.351436 2.517395 16 O 4.304973 4.447233 3.973515 3.155431 2.909812 17 C 4.639610 4.050723 3.446061 3.445422 4.050318 18 C 2.717710 2.517666 3.351720 3.843239 3.633694 19 H 3.426466 4.428061 4.806279 4.006219 2.435507 20 H 4.816909 4.103789 2.829915 2.829273 4.103454 21 H 5.613310 4.928720 4.439884 4.439262 4.928341 22 H 2.719773 2.435312 4.006078 4.805743 4.427890 23 O 3.865389 2.910214 3.155972 3.972958 4.446843 11 12 13 14 15 11 H 0.000000 12 H 2.893149 0.000000 13 H 2.313269 1.762810 0.000000 14 H 1.762758 2.275436 2.893421 0.000000 15 C 2.752516 4.171937 3.292586 3.766913 0.000000 16 O 4.011577 5.326133 4.633687 4.803211 1.413169 17 C 4.968037 5.597007 4.967358 5.596876 2.309481 18 C 3.293430 3.766659 2.751709 4.171917 1.413488 19 H 2.348273 4.484230 3.467050 3.702141 1.075010 20 H 5.350090 5.641333 5.349565 5.641031 2.950471 21 H 5.818372 6.603290 5.817600 6.603249 3.072823 22 H 3.468148 3.701453 2.347403 4.484315 2.266033 23 O 4.634408 4.803104 4.010878 5.325948 2.299304 16 17 18 19 20 16 O 0.000000 17 C 1.452430 0.000000 18 C 2.299398 2.309496 0.000000 19 H 2.063100 3.237852 2.265902 0.000000 20 H 2.083342 1.097881 2.950441 3.924503 0.000000 21 H 2.073735 1.097210 3.072840 3.836001 1.864847 22 H 3.287674 3.237807 1.074976 2.815021 3.924331 23 O 2.327637 1.452469 1.413085 3.287489 2.083372 21 22 23 21 H 0.000000 22 H 3.835992 0.000000 23 O 2.073727 2.062841 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9576235 1.0842785 0.9966381 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.2935196053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= -0.012755 -0.000006 -0.007449 Rot= 0.999999 0.000015 0.001649 -0.000006 Ang= 0.19 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) = -0.736894455576E-02 A.U. after 18 cycles NFock= 17 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.71D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=8.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.37D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.69D-05 Max=5.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.59D-06 Max=7.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.56D-06 Max=1.83D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.30D-07 Max=5.77D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.21D-07 Max=1.10D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.81D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.11D-09 Max=1.84D-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 -0.010182023 0.002760455 -0.011342205 2 6 -0.001374488 0.005059913 0.003372945 3 6 -0.001343479 -0.005030080 0.003333567 4 6 -0.010177334 -0.002779044 -0.011302430 5 6 0.000664040 0.000125731 0.000144860 6 6 0.000698879 -0.000105259 0.000137270 7 1 -0.000017322 0.000070024 0.000062287 8 1 0.000796947 -0.000160982 0.000280043 9 1 0.000799413 0.000160422 0.000282726 10 1 -0.000014063 -0.000085918 0.000057108 11 1 0.000221421 -0.000039669 -0.000028196 12 1 -0.000085753 -0.000050121 0.000174605 13 1 0.000223820 0.000027631 -0.000024512 14 1 -0.000094390 0.000055912 0.000183820 15 6 0.010744692 0.007286248 0.009128447 16 8 0.000019658 -0.000476758 -0.000710714 17 6 0.000664339 -0.000010954 -0.000315202 18 6 0.010701689 -0.007281191 0.009112188 19 1 -0.001153460 -0.000718666 -0.000897456 20 1 0.000006488 -0.000000711 -0.000014950 21 1 0.000063168 0.000000456 -0.000047101 22 1 -0.001138329 0.000724535 -0.000925293 23 8 -0.000023913 0.000468024 -0.000661807 ------------------------------------------------------------------- Cartesian Forces: Max 0.011342205 RMS 0.003935108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000016193 at pt 44 Maximum DWI gradient std dev = 0.023671506 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 0.25784 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.004460 -1.349483 0.260984 2 6 0 0.635435 -0.692616 1.455197 3 6 0 0.635107 0.692321 1.455242 4 6 0 1.004014 1.349461 0.261105 5 6 0 2.120691 0.771720 -0.577932 6 6 0 2.120650 -0.771318 -0.578354 7 1 0 0.873327 -2.428576 0.185753 8 1 0 0.198456 -1.254936 2.274935 9 1 0 0.197778 1.254385 2.274964 10 1 0 0.872658 2.428543 0.186062 11 1 0 2.063859 1.156586 -1.613578 12 1 0 3.090123 -1.138423 -0.181647 13 1 0 2.063199 -1.155588 -1.614195 14 1 0 3.089955 1.138534 -0.180445 15 6 0 -0.559546 0.714959 -0.937393 16 8 0 -1.711674 1.163373 -0.249208 17 6 0 -2.364685 -0.000133 0.323157 18 6 0 -0.559447 -0.714827 -0.937473 19 1 0 -0.287661 1.399861 -1.721840 20 1 0 -2.199686 -0.000237 1.408605 21 1 0 -3.410253 -0.000193 -0.009692 22 1 0 -0.287342 -1.399721 -1.721847 23 8 0 -1.711513 -1.163451 -0.249445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412019 0.000000 3 C 2.394084 1.384936 0.000000 4 C 2.698944 2.394114 1.412051 0.000000 5 C 2.539538 2.912709 2.519337 1.511533 0.000000 6 C 1.511503 2.519401 2.912832 2.539541 1.543039 7 H 1.089632 2.163710 3.377625 3.781047 3.518669 8 H 2.171308 1.085876 2.157399 3.389294 3.992640 9 H 3.389245 2.157400 1.085872 2.171332 3.474129 10 H 3.781067 3.377664 2.163728 1.089636 2.210506 11 H 3.304042 3.857113 3.416801 2.162153 1.106306 12 H 2.142536 2.983872 3.472482 3.276804 2.178415 13 H 2.162133 3.416726 3.856897 3.303618 2.188987 14 H 3.276337 3.471758 2.983431 2.142570 1.109965 15 C 2.853794 3.022206 2.674400 2.069714 2.704830 16 O 3.735254 3.443633 2.938438 2.769478 3.866325 17 C 3.629841 3.280513 3.280223 3.629516 4.639646 18 C 2.069998 2.674529 3.021938 2.853469 3.085811 19 H 3.627680 3.914605 3.383189 2.367074 2.739205 20 H 3.661153 2.918813 2.918538 3.660892 4.817457 21 H 4.624234 4.358089 4.357814 4.623922 5.613384 22 H 2.367044 3.383064 3.914262 3.627355 3.438361 23 O 2.769775 2.938648 3.443323 3.734899 4.305644 6 7 8 9 10 6 C 0.000000 7 H 2.210470 0.000000 8 H 3.474187 2.489491 0.000000 9 H 3.992785 4.287817 2.509321 0.000000 10 H 3.518655 4.857120 4.287885 2.489503 0.000000 11 H 2.189002 4.184298 4.941224 4.314230 2.505102 12 H 1.109964 2.591073 3.796065 4.486215 4.216114 13 H 1.106314 2.505216 4.314217 4.940984 4.183815 14 H 2.178399 4.215664 4.485350 3.795675 2.591305 15 C 3.085673 3.632684 3.843710 3.344213 2.499947 16 O 4.305586 4.446742 3.983479 3.166344 2.910135 17 C 4.639577 4.049807 3.457406 3.456817 4.049401 18 C 2.704640 2.500283 3.344503 3.843298 3.632359 19 H 3.438247 4.432125 4.822704 4.028804 2.458580 20 H 4.817454 4.103121 2.841809 2.841212 4.102789 21 H 5.613278 4.927910 4.451593 4.451012 4.927515 22 H 2.738776 2.458583 4.028800 4.822253 4.431854 23 O 3.866189 2.910556 3.166835 3.982959 4.446350 11 12 13 14 15 11 H 0.000000 12 H 2.893218 0.000000 13 H 2.312174 1.762685 0.000000 14 H 1.762688 2.276958 2.893590 0.000000 15 C 2.744907 4.162483 3.291777 3.751166 0.000000 16 O 4.014498 5.325418 4.635777 4.802185 1.414946 17 C 4.970004 5.595128 4.969362 5.594933 2.314923 18 C 3.292573 3.751009 2.744174 4.162472 1.429785 19 H 2.366548 4.497167 3.473967 3.721892 1.076276 20 H 5.352536 5.639720 5.352040 5.639342 2.950469 21 H 5.820351 6.601517 5.819626 6.601406 3.081980 22 H 3.474850 3.721258 2.365636 4.497199 2.271857 23 O 4.636471 4.802179 4.013858 5.325222 2.308402 16 17 18 19 20 16 O 0.000000 17 C 1.451817 0.000000 18 C 2.308456 2.314921 0.000000 19 H 2.062131 3.233578 2.271784 0.000000 20 H 2.083384 1.097916 2.950441 3.926296 0.000000 21 H 2.072782 1.097270 3.081976 3.826511 1.864682 22 H 3.281286 3.233611 1.076273 2.799583 3.926237 23 O 2.326824 1.451831 1.414886 3.281139 2.083388 21 22 23 21 H 0.000000 22 H 3.826581 0.000000 23 O 2.072768 2.062051 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9606075 1.0869110 0.9988412 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.4091516555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= -0.000038 0.000001 -0.000188 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.112033430592E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.17D-04 Max=7.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.25D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.25D-05 Max=5.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.52D-06 Max=8.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.32D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.66D-07 Max=4.92D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.66D-08 Max=9.97D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.60D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.91D-09 Max=1.50D-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 -0.021225556 0.005913217 -0.022596176 2 6 -0.002608238 0.008972062 0.006252681 3 6 -0.002592597 -0.008965415 0.006253522 4 6 -0.021223381 -0.005916683 -0.022594141 5 6 0.001407154 0.000201074 0.000265800 6 6 0.001427557 -0.000196679 0.000266644 7 1 -0.000002928 0.000135879 0.000145946 8 1 0.001688432 -0.000391903 0.000634396 9 1 0.001691376 0.000393381 0.000635941 10 1 -0.000001118 -0.000135558 0.000146027 11 1 0.000488277 -0.000089441 -0.000079740 12 1 -0.000189206 -0.000129661 0.000379731 13 1 0.000490641 0.000086895 -0.000078862 14 1 -0.000192950 0.000132745 0.000381345 15 6 0.021919623 0.014004657 0.018817380 16 8 -0.000019571 -0.000994484 -0.001423175 17 6 0.001497878 -0.000001853 -0.000688587 18 6 0.021894380 -0.014007150 0.018791589 19 1 -0.002281126 -0.001348620 -0.001985939 20 1 0.000017828 0.000000121 -0.000032247 21 1 0.000131794 0.000000763 -0.000098540 22 1 -0.002281677 0.001354280 -0.001992097 23 8 -0.000036592 0.000982372 -0.001401496 ------------------------------------------------------------------- Cartesian Forces: Max 0.022596176 RMS 0.007936992 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013086 at pt 13 Maximum DWI gradient std dev = 0.010866620 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 0.51562 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.992138 -1.346072 0.247966 2 6 0 0.633954 -0.687593 1.458745 3 6 0 0.633634 0.687301 1.458791 4 6 0 0.991694 1.346049 0.248087 5 6 0 2.121477 0.771825 -0.577775 6 6 0 2.121446 -0.771421 -0.578196 7 1 0 0.873340 -2.427871 0.186698 8 1 0 0.210181 -1.257868 2.279558 9 1 0 0.209520 1.257326 2.279597 10 1 0 0.872683 2.427841 0.187011 11 1 0 2.067274 1.155944 -1.614155 12 1 0 3.088742 -1.139393 -0.178935 13 1 0 2.066628 -1.154957 -1.614768 14 1 0 3.088555 1.139520 -0.177727 15 6 0 -0.546913 0.722916 -0.926471 16 8 0 -1.711670 1.162933 -0.249819 17 6 0 -2.363785 -0.000134 0.322758 18 6 0 -0.546826 -0.722785 -0.926563 19 1 0 -0.302825 1.391269 -1.736164 20 1 0 -2.199554 -0.000237 1.408378 21 1 0 -3.409326 -0.000189 -0.010391 22 1 0 -0.302512 -1.391105 -1.736205 23 8 0 -1.711515 -1.163015 -0.250049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424035 0.000000 3 C 2.393581 1.374895 0.000000 4 C 2.692121 2.393610 1.424064 0.000000 5 C 2.538256 2.913767 2.523573 1.512677 0.000000 6 C 1.512648 2.523646 2.913893 2.538260 1.543246 7 H 1.090025 2.168865 3.373422 3.776274 3.518567 8 H 2.178670 1.085602 2.153289 3.393820 3.992124 9 H 3.393773 2.153289 1.085598 2.178692 3.472156 10 H 3.776295 3.373459 2.168881 1.090031 2.210605 11 H 3.299015 3.859501 3.423149 2.158925 1.106602 12 H 2.149583 2.985314 3.470809 3.279844 2.178859 13 H 2.158896 3.423078 3.859295 3.298597 2.188801 14 H 3.279382 3.470079 2.984850 2.149604 1.109269 15 C 2.833495 3.012182 2.661661 2.033518 2.691522 16 O 3.722026 3.441743 2.940412 2.754926 3.866980 17 C 3.616540 3.278644 3.278362 3.616216 4.639446 18 C 2.033818 2.661799 3.011934 2.833182 3.078206 19 H 3.620323 3.925133 3.402979 2.369615 2.757321 20 H 3.653043 2.916121 2.915854 3.652782 4.817903 21 H 4.609885 4.356489 4.356221 4.609570 5.613173 22 H 2.369617 3.402882 3.924812 3.620000 3.449050 23 O 2.755226 2.940617 3.441443 3.721676 4.306139 6 7 8 9 10 6 C 0.000000 7 H 2.210579 0.000000 8 H 3.472222 2.487720 0.000000 9 H 3.992275 4.289704 2.515194 0.000000 10 H 3.518554 4.855711 4.289768 2.487731 0.000000 11 H 2.188808 4.184767 4.943307 4.315418 2.507782 12 H 1.109268 2.588797 3.787392 4.480910 4.215446 13 H 1.106610 2.507893 4.315410 4.943080 4.184299 14 H 2.178846 4.215004 4.480039 3.786972 2.588995 15 C 3.078064 3.630939 3.843868 3.337163 2.482310 16 O 4.306081 4.445975 3.993937 3.177708 2.910273 17 C 4.639385 4.048628 3.469332 3.468764 4.048236 18 C 2.691356 2.482647 3.337452 3.843483 3.630633 19 H 3.448943 4.434703 4.838091 4.050528 2.480908 20 H 4.817908 4.102265 2.854367 2.853791 4.101943 21 H 5.613077 4.926835 4.463906 4.463344 4.926448 22 H 2.756912 2.480941 4.050551 4.837668 4.434432 23 O 3.866861 2.910683 3.178179 3.993437 4.445598 11 12 13 14 15 11 H 0.000000 12 H 2.893410 0.000000 13 H 2.310901 1.762548 0.000000 14 H 1.762557 2.278913 2.893794 0.000000 15 C 2.737590 4.152709 3.291012 3.735078 0.000000 16 O 4.017696 5.324442 4.638021 4.800823 1.417085 17 C 4.972166 5.592822 4.971538 5.592612 2.320430 18 C 3.291797 3.734951 2.736885 4.152701 1.445701 19 H 2.384877 4.509095 3.480275 3.740797 1.077905 20 H 5.355211 5.637669 5.354727 5.637274 2.950540 21 H 5.822529 6.599324 5.821820 6.599196 3.091195 22 H 3.481127 3.740194 2.383975 4.509130 2.276946 23 O 4.638707 4.800841 4.017074 5.324243 2.317450 16 17 18 19 20 16 O 0.000000 17 C 1.451146 0.000000 18 C 2.317494 2.320424 0.000000 19 H 2.060631 3.228423 2.276887 0.000000 20 H 2.083414 1.097972 2.950515 3.927087 0.000000 21 H 2.071766 1.097335 3.091184 3.816385 1.864526 22 H 3.273863 3.228464 1.077897 2.782374 3.927046 23 O 2.325948 1.451157 1.417030 3.273730 2.083415 21 22 23 21 H 0.000000 22 H 3.816461 0.000000 23 O 2.071754 2.060576 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9636277 1.0896337 1.0010679 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.5356745174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= -0.000019 0.000001 -0.000153 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.173267598365E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.94D-03 Max=3.19D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.55D-04 Max=5.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.09D-04 Max=1.90D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.35D-06 Max=7.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.24D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.73D-07 Max=2.81D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=5.69D-08 Max=4.87D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=1.14D-08 Max=1.00D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=9.69D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030343693 0.008579472 -0.030986431 2 6 -0.003405582 0.010446454 0.007918134 3 6 -0.003392032 -0.010442406 0.007921675 4 6 -0.030342411 -0.008579760 -0.030989634 5 6 0.001752390 0.000216026 0.000293380 6 6 0.001771209 -0.000212961 0.000295295 7 1 -0.000036627 0.000207941 0.000160673 8 1 0.002459226 -0.000603794 0.000906842 9 1 0.002462107 0.000605611 0.000908571 10 1 -0.000034158 -0.000207302 0.000161995 11 1 0.000745339 -0.000142330 -0.000125287 12 1 -0.000340226 -0.000227077 0.000613088 13 1 0.000747796 0.000141038 -0.000124923 14 1 -0.000343367 0.000229496 0.000613560 15 6 0.030738779 0.018555906 0.026385596 16 8 0.000181261 -0.001452259 -0.001984200 17 6 0.002333612 -0.000000699 -0.001007603 18 6 0.030715861 -0.018558847 0.026361406 19 1 -0.003033293 -0.001937159 -0.002577416 20 1 0.000030389 0.000000160 -0.000044951 21 1 0.000199884 0.000000734 -0.000148692 22 1 -0.003035093 0.001940274 -0.002582939 23 8 0.000168628 0.001441484 -0.001968138 ------------------------------------------------------------------- Cartesian Forces: Max 0.030989634 RMS 0.010984366 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017646 at pt 28 Maximum DWI gradient std dev = 0.006641561 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 0.77341 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979307 -1.342420 0.235103 2 6 0 0.632581 -0.683543 1.461888 3 6 0 0.632266 0.683253 1.461936 4 6 0 0.978863 1.342397 0.235223 5 6 0 2.122138 0.771898 -0.577671 6 6 0 2.122114 -0.771493 -0.578091 7 1 0 0.872968 -2.426849 0.187282 8 1 0 0.222622 -1.261049 2.284185 9 1 0 0.221974 1.260516 2.284232 10 1 0 0.872323 2.426822 0.187603 11 1 0 2.071157 1.155219 -1.614788 12 1 0 3.086813 -1.140645 -0.175605 13 1 0 2.070523 -1.154236 -1.615400 14 1 0 3.086612 1.140782 -0.174396 15 6 0 -0.534043 0.730429 -0.915365 16 8 0 -1.711563 1.162464 -0.250440 17 6 0 -2.362754 -0.000134 0.322328 18 6 0 -0.533964 -0.730299 -0.915465 19 1 0 -0.317283 1.381862 -1.748864 20 1 0 -2.199384 -0.000236 1.408149 21 1 0 -3.408274 -0.000186 -0.011161 22 1 0 -0.316979 -1.381686 -1.748930 23 8 0 -1.711411 -1.162548 -0.250666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435039 0.000000 3 C 2.393513 1.366796 0.000000 4 C 2.684817 2.393544 1.435069 0.000000 5 C 2.537126 2.914942 2.527364 1.514379 0.000000 6 C 1.514348 2.527441 2.915072 2.537131 1.543392 7 H 1.090679 2.172906 3.369779 3.771038 3.518176 8 H 2.185847 1.085243 2.150398 3.398246 3.991397 9 H 3.398199 2.150399 1.085239 2.185869 3.469850 10 H 3.771060 3.369815 2.172921 1.090687 2.210533 11 H 3.294303 3.862186 3.429196 2.156544 1.106863 12 H 2.156612 2.985561 3.468853 3.282945 2.179467 13 H 2.156508 3.429129 3.861987 3.293889 2.188502 14 H 3.282486 3.468119 2.985084 2.156627 1.108565 15 C 2.812562 3.001943 2.648407 1.996808 2.677883 16 O 3.708230 3.440177 2.942007 2.739824 3.867413 17 C 3.602598 3.276840 3.276564 3.602274 4.638997 18 C 1.997120 2.648551 3.001709 2.812258 3.070111 19 H 3.610953 3.934091 3.420370 2.370264 2.773900 20 H 3.644389 2.913730 2.913467 3.644128 4.818218 21 H 4.594900 4.354924 4.354660 4.594584 5.612709 22 H 2.370292 3.420295 3.933789 3.610637 3.458188 23 O 2.740125 2.942208 3.439885 3.707885 4.306403 6 7 8 9 10 6 C 0.000000 7 H 2.210512 0.000000 8 H 3.469922 2.485767 0.000000 9 H 3.991552 4.291579 2.521565 0.000000 10 H 3.518165 4.853671 4.291639 2.485775 0.000000 11 H 2.188505 4.185012 4.945444 4.316587 2.510536 12 H 1.108563 2.585946 3.777387 4.474782 4.214582 13 H 1.106871 2.510646 4.316585 4.945229 4.184553 14 H 2.179455 4.214145 4.473907 3.776948 2.586120 15 C 3.069966 3.628211 3.843910 3.330161 2.464175 16 O 4.306346 4.444611 4.004848 3.189474 2.909803 17 C 4.638943 4.046861 3.481805 3.481254 4.046480 18 C 2.677735 2.464506 3.330448 3.843547 3.627923 19 H 3.458078 4.435272 4.852006 4.070797 2.501402 20 H 4.818229 4.101014 2.867613 2.867053 4.100699 21 H 5.612621 4.925150 4.476807 4.476260 4.924773 22 H 2.773513 2.501451 4.070840 4.851608 4.435013 23 O 3.867304 2.910201 3.189931 4.004364 4.444248 11 12 13 14 15 11 H 0.000000 12 H 2.893751 0.000000 13 H 2.309455 1.762397 0.000000 14 H 1.762409 2.281427 2.894139 0.000000 15 C 2.730697 4.142313 3.290255 3.718409 0.000000 16 O 4.021252 5.322999 4.640515 4.798826 1.419623 17 C 4.974618 5.589855 4.974001 5.589635 2.325895 18 C 3.291031 3.718306 2.730015 4.142306 1.460728 19 H 2.402913 4.519519 3.485860 3.758134 1.079848 20 H 5.358241 5.634952 5.357767 5.634547 2.950584 21 H 5.825010 6.596502 5.824313 6.596362 3.100417 22 H 3.486700 3.757559 2.402026 4.519561 2.281004 23 O 4.641195 4.798861 4.020645 5.322797 2.326237 16 17 18 19 20 16 O 0.000000 17 C 1.450430 0.000000 18 C 2.326274 2.325887 0.000000 19 H 2.058501 3.222375 2.280949 0.000000 20 H 2.083449 1.098043 2.950560 3.926733 0.000000 21 H 2.070709 1.097418 3.100402 3.805771 1.864365 22 H 3.265430 3.222420 1.079838 2.763548 3.926704 23 O 2.325012 1.450440 1.419570 3.265304 2.083448 21 22 23 21 H 0.000000 22 H 3.805849 0.000000 23 O 2.070699 2.058459 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9669345 1.0925528 1.0033981 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6854526024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000005 0.000000 -0.000113 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.250417401261E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.61D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.41D-06 Max=6.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.03D-06 Max=1.44D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.91D-07 Max=1.91D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=3.33D-08 Max=3.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.06D-09 Max=5.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.037052123 0.010713310 -0.036067284 2 6 -0.003723465 0.009905567 0.008220342 3 6 -0.003711385 -0.009902083 0.008223973 4 6 -0.037049615 -0.010712344 -0.036071178 5 6 0.001645584 0.000168288 0.000204761 6 6 0.001663897 -0.000165576 0.000207095 7 1 -0.000145075 0.000309996 0.000088225 8 1 0.003051939 -0.000769505 0.001065410 9 1 0.003054640 0.000771476 0.001067187 10 1 -0.000142213 -0.000309241 0.000090116 11 1 0.000987417 -0.000180399 -0.000156128 12 1 -0.000537153 -0.000331092 0.000875629 13 1 0.000990021 0.000179684 -0.000156087 14 1 -0.000540138 0.000333094 0.000875508 15 6 0.036738845 0.020575195 0.031562819 16 8 0.000657189 -0.001821790 -0.002364511 17 6 0.003123622 -0.000000253 -0.001269736 18 6 0.036718876 -0.020579565 0.031540768 19 1 -0.003342592 -0.002413663 -0.002666723 20 1 0.000044978 0.000000158 -0.000055160 21 1 0.000265299 0.000000688 -0.000191737 22 1 -0.003345101 0.002415804 -0.002671720 23 8 0.000646553 0.001812251 -0.002351567 ------------------------------------------------------------------- Cartesian Forces: Max 0.037052123 RMS 0.012956265 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015440 at pt 45 Maximum DWI gradient std dev = 0.004609294 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 1.03120 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.965988 -1.338526 0.222423 2 6 0 0.631319 -0.680366 1.464594 3 6 0 0.631008 0.680077 1.464642 4 6 0 0.965546 1.338503 0.222542 5 6 0 2.122626 0.771941 -0.577623 6 6 0 2.122608 -0.771535 -0.578043 7 1 0 0.872072 -2.425476 0.187375 8 1 0 0.235741 -1.264447 2.288722 9 1 0 0.235103 1.263922 2.288776 10 1 0 0.871439 2.425453 0.187705 11 1 0 2.075550 1.154458 -1.615450 12 1 0 3.084246 -1.142169 -0.171550 13 1 0 2.074926 -1.153478 -1.616063 14 1 0 3.084033 1.142314 -0.170342 15 6 0 -0.520982 0.737438 -0.904086 16 8 0 -1.711317 1.161964 -0.251069 17 6 0 -2.361581 -0.000134 0.321864 18 6 0 -0.520909 -0.737310 -0.904194 19 1 0 -0.330654 1.371788 -1.759690 20 1 0 -2.199170 -0.000235 1.407910 21 1 0 -3.407084 -0.000183 -0.012004 22 1 0 -0.330361 -1.371605 -1.759776 23 8 0 -1.711168 -1.162051 -0.251292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445048 0.000000 3 C 2.393758 1.360443 0.000000 4 C 2.677029 2.393790 1.445079 0.000000 5 C 2.536130 2.916135 2.530655 1.516605 0.000000 6 C 1.516573 2.530734 2.916267 2.536137 1.543476 7 H 1.091563 2.175926 3.366598 3.765304 3.517468 8 H 2.192792 1.084813 2.148607 3.402508 3.990381 9 H 3.402461 2.148609 1.084809 2.192813 3.467136 10 H 3.765326 3.366633 2.175940 1.091572 2.210271 11 H 3.289966 3.865107 3.434925 2.155040 1.107078 12 H 2.163512 2.984472 3.466422 3.286021 2.180235 13 H 2.154998 3.434862 3.864915 3.289553 2.188120 14 H 3.285566 3.465686 2.983986 2.163524 1.107861 15 C 2.791009 2.991422 2.634624 1.959677 2.663913 16 O 3.693861 3.438841 2.943190 2.724164 3.867541 17 C 3.588021 3.275057 3.274785 3.587699 4.638242 18 C 1.959997 2.634772 2.991201 2.790713 3.061497 19 H 3.599424 3.941159 3.435052 2.368647 2.788491 20 H 3.635193 2.911608 2.911349 3.634934 4.818353 21 H 4.579288 4.353354 4.353093 4.578972 5.611933 22 H 2.368698 3.434996 3.940876 3.599117 3.465461 23 O 2.724466 2.943387 3.438554 3.693519 4.306366 6 7 8 9 10 6 C 0.000000 7 H 2.210255 0.000000 8 H 3.467213 2.483659 0.000000 9 H 3.990540 4.293398 2.528368 0.000000 10 H 3.517460 4.850929 4.293453 2.483662 0.000000 11 H 2.188122 4.185029 4.947580 4.317662 2.513300 12 H 1.107860 2.582521 3.765882 4.467672 4.213491 13 H 1.107086 2.513410 4.317668 4.947377 4.184579 14 H 2.180223 4.213058 4.466795 3.765428 2.582676 15 C 3.061351 3.624350 3.843721 3.323134 2.445452 16 O 4.306311 4.442506 4.016098 3.201525 2.908532 17 C 4.638194 4.044364 3.494724 3.494188 4.043994 18 C 2.663780 2.445776 3.323417 3.843376 3.624078 19 H 3.465345 4.433602 4.864172 4.089229 2.519441 20 H 4.818369 4.099271 2.881467 2.880921 4.098964 21 H 5.611851 4.922699 4.490198 4.489664 4.922332 22 H 2.788124 2.519501 4.089289 4.863797 4.433356 23 O 3.867441 2.908917 3.201970 4.015627 4.442157 11 12 13 14 15 11 H 0.000000 12 H 2.894272 0.000000 13 H 2.307937 1.762235 0.000000 14 H 1.762249 2.284483 2.894661 0.000000 15 C 2.724320 4.131246 3.289561 3.701140 0.000000 16 O 4.025165 5.320975 4.643287 4.796070 1.422516 17 C 4.977389 5.586119 4.976782 5.585889 2.331259 18 C 3.290330 3.701056 2.723658 4.131238 1.474748 19 H 2.420300 4.528102 3.490618 3.773430 1.081981 20 H 5.361647 5.631447 5.361183 5.631033 2.950560 21 H 5.827822 6.592947 5.827137 6.592796 3.109579 22 H 3.491451 3.772882 2.419430 4.528153 2.283988 23 O 4.643961 4.796117 4.024572 5.320770 2.334682 16 17 18 19 20 16 O 0.000000 17 C 1.449679 0.000000 18 C 2.334713 2.331249 0.000000 19 H 2.055771 3.215541 2.283936 0.000000 20 H 2.083488 1.098123 2.950537 3.925238 0.000000 21 H 2.069629 1.097518 3.109560 3.794882 1.864192 22 H 3.256103 3.215588 1.081970 2.743392 3.925218 23 O 2.324015 1.449688 1.422463 3.255982 2.083487 21 22 23 21 H 0.000000 22 H 3.794960 0.000000 23 O 2.069620 2.055739 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9706114 1.0957000 1.0058595 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.8632415827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000033 0.000000 -0.000069 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.337319526713E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.80D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.54D-04 Max=4.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.19D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.04D-05 Max=3.00D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.71D-06 Max=5.30D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.82D-07 Max=9.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.31D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.40D-09 Max=3.42D-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 -0.041710806 0.012344851 -0.038675812 2 6 -0.003717766 0.008406605 0.007619226 3 6 -0.003707058 -0.008403135 0.007622742 4 6 -0.041705450 -0.012342772 -0.038678442 5 6 0.001193325 0.000089058 0.000055895 6 6 0.001211390 -0.000086508 0.000058456 7 1 -0.000308006 0.000423739 -0.000045035 8 1 0.003489500 -0.000889086 0.001127892 9 1 0.003491968 0.000891144 0.001129642 10 1 -0.000304951 -0.000422967 -0.000042881 11 1 0.001206496 -0.000198193 -0.000170857 12 1 -0.000758191 -0.000427407 0.001149181 13 1 0.001209291 0.000197841 -0.000171081 14 1 -0.000761116 0.000429085 0.001148611 15 6 0.040439800 0.020802445 0.034851941 16 8 0.001346908 -0.002108148 -0.002596873 17 6 0.003848464 -0.000000061 -0.001478618 18 6 0.040423618 -0.020808551 0.034832835 19 1 -0.003304651 -0.002753084 -0.002427637 20 1 0.000061566 0.000000152 -0.000063495 21 1 0.000325974 0.000000628 -0.000227560 22 1 -0.003307642 0.002754732 -0.002432187 23 8 0.001337334 0.002099633 -0.002585942 ------------------------------------------------------------------- Cartesian Forces: Max 0.041710806 RMS 0.014119038 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011419 at pt 45 Maximum DWI gradient std dev = 0.003373483 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 1.28898 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.952231 -1.334412 0.209942 2 6 0 0.630166 -0.677920 1.466859 3 6 0 0.629858 0.677632 1.466909 4 6 0 0.951791 1.334390 0.210060 5 6 0 2.122902 0.771955 -0.577628 6 6 0 2.122890 -0.771548 -0.578047 7 1 0 0.870547 -2.423747 0.186896 8 1 0 0.249516 -1.268021 2.293086 9 1 0 0.248886 1.267504 2.293147 10 1 0 0.869927 2.423727 0.187233 11 1 0 2.080466 1.153714 -1.616105 12 1 0 3.080978 -1.143941 -0.166699 13 1 0 2.079853 -1.152734 -1.616719 14 1 0 3.080754 1.144091 -0.165495 15 6 0 -0.507792 0.743923 -0.892657 16 8 0 -1.710903 1.161435 -0.251703 17 6 0 -2.360256 -0.000134 0.321369 18 6 0 -0.507723 -0.743797 -0.892770 19 1 0 -0.342645 1.361217 -1.768551 20 1 0 -2.198903 -0.000235 1.407658 21 1 0 -3.405743 -0.000181 -0.012922 22 1 0 -0.342364 -1.361028 -1.768653 23 8 0 -1.710756 -1.161524 -0.251924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454148 0.000000 3 C 2.394203 1.355551 0.000000 4 C 2.668801 2.394238 1.454181 0.000000 5 C 2.535255 2.917246 2.533419 1.519305 0.000000 6 C 1.519271 2.533502 2.917381 2.535263 1.543502 7 H 1.092637 2.178073 3.363765 3.759086 3.516447 8 H 2.199479 1.084327 2.147741 3.406571 3.988995 9 H 3.406524 2.147743 1.084324 2.199500 3.463936 10 H 3.759108 3.363798 2.178085 1.092647 2.209822 11 H 3.286051 3.868193 3.440333 2.154398 1.107237 12 H 2.170184 2.981974 3.463350 3.288998 2.181153 13 H 2.154351 3.440275 3.868008 3.285640 2.187690 14 H 3.288547 3.462612 2.981479 2.170193 1.107168 15 C 2.768911 2.980587 2.620342 1.922243 2.649638 16 O 3.678947 3.437628 2.943952 2.707966 3.867296 17 C 3.572854 3.273250 3.272982 3.572534 4.637135 18 C 1.922568 2.620493 2.980375 2.768624 3.052377 19 H 3.585743 3.946177 3.446919 2.364569 2.800794 20 H 3.625493 2.909706 2.909450 3.625236 4.818260 21 H 4.563089 4.351740 4.351483 4.562774 5.610793 22 H 2.364640 3.446881 3.945910 3.585445 3.470690 23 O 2.708267 2.944147 3.437346 3.678609 4.305967 6 7 8 9 10 6 C 0.000000 7 H 2.209810 0.000000 8 H 3.464018 2.481415 0.000000 9 H 3.989157 4.295124 2.535526 0.000000 10 H 3.516440 4.847474 4.295175 2.481414 0.000000 11 H 2.187692 4.184846 4.949642 4.318551 2.516022 12 H 1.107166 2.578553 3.752748 4.459446 4.212158 13 H 1.107246 2.516132 4.318565 4.949449 4.184404 14 H 2.181141 4.211729 4.458567 3.752282 2.578690 15 C 3.052231 3.619307 3.843227 3.316028 2.426111 16 O 4.305913 4.439570 4.027586 3.213765 2.906325 17 C 4.637092 4.041049 3.508007 3.507484 4.040690 18 C 2.649518 2.426425 3.316308 3.842897 3.619052 19 H 3.470568 4.429623 4.874468 4.105616 2.534630 20 H 4.818281 4.096974 2.895862 2.895328 4.096674 21 H 5.610718 4.919376 4.503999 4.503476 4.919018 22 H 2.800447 2.534698 4.105690 4.874113 4.429392 23 O 3.867205 2.906698 3.214200 4.027128 4.439234 11 12 13 14 15 11 H 0.000000 12 H 2.894999 0.000000 13 H 2.306448 1.762068 0.000000 14 H 1.762084 2.288033 2.895386 0.000000 15 C 2.718526 4.119504 3.288994 3.683282 0.000000 16 O 4.029408 5.318280 4.646340 4.792464 1.425697 17 C 4.980480 5.581535 4.979883 5.581297 2.336472 18 C 3.289754 3.683215 2.717882 4.119493 1.487720 19 H 2.436752 4.534637 3.494495 3.786369 1.084212 20 H 5.365420 5.627060 5.364966 5.626639 2.950436 21 H 5.830965 6.588580 5.830292 6.588420 3.118612 22 H 3.495326 3.785849 2.435899 4.534697 2.285947 23 O 4.647007 4.792524 4.028828 5.318073 2.342730 16 17 18 19 20 16 O 0.000000 17 C 1.448901 0.000000 18 C 2.342758 2.336460 0.000000 19 H 2.052528 3.208083 2.285897 0.000000 20 H 2.083530 1.098207 2.950414 3.922696 0.000000 21 H 2.068538 1.097631 3.118592 3.783941 1.864004 22 H 3.246052 3.208132 1.084199 2.722245 3.922683 23 O 2.322958 1.448910 1.425646 3.245936 2.083528 21 22 23 21 H 0.000000 22 H 3.784017 0.000000 23 O 2.068531 2.052502 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9747019 1.0990932 1.0084701 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0719165534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000063 0.000000 -0.000024 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.429588648522E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.18D-04 Max=3.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=4.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.90D-07 Max=6.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.05D-08 Max=8.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.42D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-09 Max=2.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.044702021 0.013485591 -0.039606708 2 6 -0.003529259 0.006707954 0.006551197 3 6 -0.003519703 -0.006704269 0.006554716 4 6 -0.044692578 -0.013482205 -0.039606717 5 6 0.000507549 0.000001581 -0.000100461 6 6 0.000525350 0.000000859 -0.000097753 7 1 -0.000499825 0.000530756 -0.000208837 8 1 0.003805095 -0.000968011 0.001118584 9 1 0.003807313 0.000970111 0.001120277 10 1 -0.000496703 -0.000529996 -0.000206588 11 1 0.001394994 -0.000195108 -0.000169056 12 1 -0.000984573 -0.000506673 0.001416204 13 1 0.001398008 0.000195001 -0.000169505 14 1 -0.000987445 0.000508071 0.001415228 15 6 0.042369273 0.019967364 0.036716952 16 8 0.002180454 -0.002323747 -0.002716947 17 6 0.004498583 0.000000014 -0.001637904 18 6 0.042357532 -0.019975452 0.036701478 19 1 -0.003031039 -0.002959406 -0.002017548 20 1 0.000080154 0.000000152 -0.000070248 21 1 0.000381545 0.000000569 -0.000257319 22 1 -0.003034327 0.002960776 -0.002021620 23 8 0.002171624 0.002316067 -0.002707424 ------------------------------------------------------------------- Cartesian Forces: Max 0.044702021 RMS 0.014708407 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008355 at pt 45 Maximum DWI gradient std dev = 0.002542437 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 1.54676 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.938093 -1.330113 0.197664 2 6 0 0.629117 -0.676053 1.468700 3 6 0 0.628811 0.675766 1.468751 4 6 0 0.937656 1.330093 0.197783 5 6 0 2.122934 0.771941 -0.577679 6 6 0 2.122927 -0.771533 -0.578097 7 1 0 0.868331 -2.421686 0.185807 8 1 0 0.263944 -1.271738 2.297212 9 1 0 0.263323 1.271229 2.297279 10 1 0 0.867721 2.421669 0.186153 11 1 0 2.085899 1.153033 -1.616713 12 1 0 3.076967 -1.145926 -0.161008 13 1 0 2.085298 -1.152054 -1.617329 14 1 0 3.076732 1.146081 -0.159808 15 6 0 -0.494540 0.749893 -0.881104 16 8 0 -1.710294 1.160875 -0.252339 17 6 0 -2.358773 -0.000134 0.320843 18 6 0 -0.494474 -0.749771 -0.881222 19 1 0 -0.353064 1.350315 -1.775488 20 1 0 -2.198569 -0.000234 1.407390 21 1 0 -3.404239 -0.000179 -0.013919 22 1 0 -0.352795 -1.350122 -1.775604 23 8 0 -1.710148 -1.160966 -0.252558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462461 0.000000 3 C 2.394758 1.351819 0.000000 4 C 2.660206 2.394796 1.462494 0.000000 5 C 2.534490 2.918192 2.535651 1.522418 0.000000 6 C 1.522383 2.535737 2.918329 2.534500 1.543475 7 H 1.093864 2.179512 3.361179 3.752438 3.515137 8 H 2.205898 1.083801 2.147615 3.410428 3.987163 9 H 3.410379 2.147617 1.083798 2.205918 3.460178 10 H 3.752459 3.361211 2.179521 1.093876 2.209208 11 H 3.282597 3.871375 3.445428 2.154578 1.107337 12 H 2.176546 2.978036 3.459500 3.291815 2.182202 13 H 2.154527 3.445376 3.871197 3.282189 2.187246 14 H 3.291368 3.458762 2.977535 2.176552 1.106494 15 C 2.746381 2.969429 2.605616 1.884626 2.635095 16 O 3.663534 3.436440 2.944299 2.691260 3.866620 17 C 3.557153 3.271380 3.271115 3.556837 4.635638 18 C 1.884951 2.605767 2.969225 2.746103 3.042790 19 H 3.570029 3.949126 3.456035 2.358000 2.810663 20 H 3.615337 2.907971 2.907717 3.615083 4.817898 21 H 4.546355 4.350049 4.349794 4.546042 5.609246 22 H 2.358088 3.456013 3.948875 3.569744 3.473818 23 O 2.691559 2.944491 3.436164 3.663202 4.305154 6 7 8 9 10 6 C 0.000000 7 H 2.209200 0.000000 8 H 3.460264 2.479051 0.000000 9 H 3.987330 4.296740 2.542968 0.000000 10 H 3.515133 4.843354 4.296787 2.479045 0.000000 11 H 2.187248 4.184515 4.951550 4.319154 2.518673 12 H 1.106492 2.574085 3.737883 4.449990 4.210584 13 H 1.107346 2.518784 4.319177 4.951369 4.184081 14 H 2.182191 4.210160 4.449110 3.737407 2.574207 15 C 3.042645 3.613119 3.842394 3.308817 2.406164 16 O 4.305102 4.435766 4.039237 3.226127 2.903108 17 C 4.635599 4.036873 3.521599 3.521087 4.036525 18 C 2.634985 2.406468 3.309092 3.842078 3.612879 19 H 3.473689 4.423400 4.882904 4.119905 2.546792 20 H 4.817924 4.094089 2.910752 2.910229 4.093797 21 H 5.609175 4.915124 4.518159 4.517646 4.914776 22 H 2.810336 2.546867 4.119993 4.882567 4.423184 23 O 3.866536 2.903469 3.226552 4.038791 4.435443 11 12 13 14 15 11 H 0.000000 12 H 2.895947 0.000000 13 H 2.305087 1.761907 0.000000 14 H 1.761923 2.292007 2.896331 0.000000 15 C 2.713357 4.107108 3.288616 3.664863 0.000000 16 O 4.033938 5.314841 4.649662 4.787943 1.429093 17 C 4.983877 5.576046 4.983291 5.575801 2.341491 18 C 3.289367 3.664811 2.712731 4.107093 1.499664 19 H 2.452074 4.539039 3.497495 3.796793 1.086482 20 H 5.369533 5.621722 5.369090 5.621294 2.950188 21 H 5.834421 6.583343 5.833760 6.583175 3.127454 22 H 3.498323 3.796299 2.451240 4.539106 2.286982 23 O 4.650321 4.788014 4.033372 5.314630 2.350353 16 17 18 19 20 16 O 0.000000 17 C 1.448104 0.000000 18 C 2.350378 2.341479 0.000000 19 H 2.048888 3.200185 2.286934 0.000000 20 H 2.083576 1.098294 2.950167 3.919258 0.000000 21 H 2.067448 1.097754 3.127432 3.773146 1.863802 22 H 3.235467 3.200235 1.086469 2.700437 3.919251 23 O 2.321842 1.448114 1.429043 3.235356 2.083574 21 22 23 21 H 0.000000 22 H 3.773220 0.000000 23 O 2.067443 2.048867 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9792160 1.1027407 1.0112412 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3127854955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000095 0.000000 0.000019 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.524099811798E-01 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.54D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=1.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.01D-04 Max=3.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.50D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=3.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.46D-08 Max=5.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=9.92D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.61D-09 Max=1.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.046287495 0.014146372 -0.039353288 2 6 -0.003241680 0.005165149 0.005290129 3 6 -0.003232983 -0.005161151 0.005293879 4 6 -0.046272989 -0.014141364 -0.039349614 5 6 -0.000323629 -0.000080848 -0.000231917 6 6 -0.000306248 0.000083185 -0.000229090 7 1 -0.000699998 0.000618605 -0.000379092 8 1 0.004023929 -0.001012193 0.001057427 9 1 0.004025900 0.001014295 0.001059057 10 1 -0.000696891 -0.000617846 -0.000376843 11 1 0.001547903 -0.000173416 -0.000151431 12 1 -0.001203149 -0.000564104 0.001663626 13 1 0.001551155 0.000173475 -0.000152067 14 1 -0.001205935 0.000565244 0.001662249 15 6 0.042885764 0.018535689 0.037452706 16 8 0.003097033 -0.002476834 -0.002751304 17 6 0.005070690 0.000000027 -0.001752080 18 6 0.042878981 -0.018545916 0.037441423 19 1 -0.002614252 -0.003048757 -0.001544801 20 1 0.000100660 0.000000156 -0.000075709 21 1 0.000432044 0.000000504 -0.000282151 22 1 -0.002617644 0.003049925 -0.001548327 23 8 0.003088833 0.002469803 -0.002742781 ------------------------------------------------------------------- Cartesian Forces: Max 0.046287495 RMS 0.014864933 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006533 at pt 45 Maximum DWI gradient std dev = 0.002016722 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 1.80455 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.923630 -1.325673 0.185591 2 6 0 0.628165 -0.674630 1.470140 3 6 0 0.627862 0.674344 1.470193 4 6 0 0.923198 1.325654 0.185711 5 6 0 2.122693 0.771904 -0.577765 6 6 0 2.122691 -0.771495 -0.578182 7 1 0 0.865380 -2.419334 0.184103 8 1 0 0.279055 -1.275573 2.301051 9 1 0 0.278441 1.275072 2.301124 10 1 0 0.864782 2.419320 0.184457 11 1 0 2.091838 1.152462 -1.617235 12 1 0 3.072174 -1.148085 -0.154440 13 1 0 2.091250 -1.151482 -1.617854 14 1 0 3.071930 1.148244 -0.153245 15 6 0 -0.481290 0.755375 -0.869457 16 8 0 -1.709465 1.160287 -0.252976 17 6 0 -2.357121 -0.000134 0.320287 18 6 0 -0.481226 -0.755255 -0.869578 19 1 0 -0.361816 1.339215 -1.780635 20 1 0 -2.198155 -0.000234 1.407104 21 1 0 -3.402556 -0.000177 -0.015001 22 1 0 -0.361560 -1.339018 -1.780764 23 8 0 -1.709322 -1.160379 -0.253193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470110 0.000000 3 C 2.395360 1.348973 0.000000 4 C 2.651327 2.395399 1.470143 0.000000 5 C 2.533830 2.918902 2.537355 1.525884 0.000000 6 C 1.525848 2.537443 2.919042 2.533842 1.543399 7 H 1.095212 2.180403 3.358762 3.745435 3.513585 8 H 2.212049 1.083247 2.148061 3.414084 3.984814 9 H 3.414034 2.148064 1.083244 2.212068 3.455785 10 H 3.745456 3.358793 2.180410 1.095226 2.208462 11 H 3.279641 3.874596 3.450222 2.155535 1.107373 12 H 2.182522 2.972642 3.454756 3.294417 2.183363 13 H 2.155480 3.450176 3.874426 3.279237 2.186821 14 H 3.293974 3.454017 2.972137 2.182524 1.105848 15 C 2.723543 2.957959 2.590511 1.846940 2.620322 16 O 3.647674 3.435195 2.944240 2.674081 3.865458 17 C 3.540978 3.269410 3.269148 3.540667 4.633711 18 C 1.847261 2.590661 2.957762 2.723275 3.032781 19 H 3.552470 3.950085 3.462571 2.349034 2.818071 20 H 3.604778 2.906350 2.906099 3.604529 4.817222 21 H 4.529134 4.348245 4.347993 4.528826 5.607244 22 H 2.349136 3.462563 3.949848 3.552197 3.474868 23 O 2.674376 2.944431 3.434923 3.647349 4.303882 6 7 8 9 10 6 C 0.000000 7 H 2.208457 0.000000 8 H 3.455875 2.476577 0.000000 9 H 3.984985 4.298245 2.550645 0.000000 10 H 3.513582 4.838654 4.298288 2.476566 0.000000 11 H 2.186823 4.184107 4.953232 4.319374 2.521249 12 H 1.105846 2.569169 3.721183 4.439192 4.208778 13 H 1.107383 2.521360 4.319406 4.953063 4.183680 14 H 2.183351 4.208358 4.438311 3.720698 2.569276 15 C 3.032638 3.605868 3.841224 3.301494 2.385657 16 O 4.303831 4.431089 4.051010 3.238576 2.898838 17 C 4.633678 4.031822 3.535477 3.534976 4.031485 18 C 2.620221 2.385948 3.301764 3.840921 3.605642 19 H 3.474733 4.415076 4.889581 4.132167 2.555926 20 H 4.817253 4.090602 2.926125 2.925612 4.090316 21 H 5.607179 4.909912 4.532658 4.532155 4.909574 22 H 2.817763 2.556006 4.132267 4.889262 4.414874 23 O 3.865381 2.899187 3.238993 4.050575 4.430778 11 12 13 14 15 11 H 0.000000 12 H 2.897127 0.000000 13 H 2.303944 1.761762 0.000000 14 H 1.761779 2.296329 2.897508 0.000000 15 C 2.708845 4.094083 3.288489 3.645913 0.000000 16 O 4.038709 5.310590 4.653235 4.782450 1.432625 17 C 4.987556 5.569597 4.986983 5.569345 2.346279 18 C 3.289230 3.645873 2.708236 4.094063 1.510630 19 H 2.466170 4.541306 3.499657 3.804665 1.088756 20 H 5.373954 5.615368 5.373522 5.614934 2.949796 21 H 5.838159 6.577177 5.837511 6.577001 3.136040 22 H 3.500482 3.804197 2.465357 4.541381 2.287203 23 O 4.653887 4.782531 4.038158 5.310376 2.357531 16 17 18 19 20 16 O 0.000000 17 C 1.447296 0.000000 18 C 2.357556 2.346267 0.000000 19 H 2.044973 3.192017 2.287158 0.000000 20 H 2.083625 1.098381 2.949777 3.915092 0.000000 21 H 2.066365 1.097885 3.136019 3.762650 1.863588 22 H 3.224517 3.192067 1.088742 2.678234 3.915090 23 O 2.320666 1.447305 1.432576 3.224410 2.083622 21 22 23 21 H 0.000000 22 H 3.762721 0.000000 23 O 2.066360 2.044957 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9841401 1.1066470 1.0141802 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5862119714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000129 0.000000 0.000059 Rot= 1.000000 0.000000 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.618426905255E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.77D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.75D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.94D-04 Max=2.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.92D-05 Max=8.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=2.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.79D-07 Max=3.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 35 RMS=5.06D-08 Max=4.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.81D-09 Max=5.57D-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 -0.046617384 0.014334014 -0.038176275 2 6 -0.002897019 0.003890074 0.003989558 3 6 -0.002888862 -0.003885738 0.003993773 4 6 -0.046597084 -0.014327028 -0.038168100 5 6 -0.001233174 -0.000151260 -0.000320706 6 6 -0.001216447 0.000153495 -0.000317780 7 1 -0.000892843 0.000679264 -0.000538380 8 1 0.004161742 -0.001026679 0.000959662 9 1 0.004163477 0.001028750 0.000961254 10 1 -0.000889792 -0.000678483 -0.000536177 11 1 0.001661920 -0.000136514 -0.000119405 12 1 -0.001404459 -0.000597599 0.001881804 13 1 0.001665420 0.000136680 -0.000120184 14 1 -0.001407094 0.000598491 0.001880018 15 6 0.042201218 0.016764424 0.037216459 16 8 0.004043873 -0.002570692 -0.002717598 17 6 0.005563546 -0.000000020 -0.001825548 18 6 0.042199822 -0.016776900 0.037209831 19 1 -0.002125035 -0.003040226 -0.001078331 20 1 0.000122870 0.000000167 -0.000080081 21 1 0.000477397 0.000000434 -0.000302782 22 1 -0.002128367 0.003041212 -0.001081251 23 8 0.004036275 0.002564134 -0.002709762 ------------------------------------------------------------------- Cartesian Forces: Max 0.046617384 RMS 0.014660173 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= -0.0010644036 Current lowest Hessian eigenvalue = 0.0005784703 Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005580 at pt 67 Maximum DWI gradient std dev = 0.001685266 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 2.06235 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.908891 -1.321138 0.173724 2 6 0 0.627306 -0.673539 1.471205 3 6 0 0.627006 0.673255 1.471259 4 6 0 0.908467 1.321121 0.173847 5 6 0 2.122151 0.771846 -0.577873 6 6 0 2.122154 -0.771437 -0.578289 7 1 0 0.861659 -2.416746 0.181796 8 1 0 0.294921 -1.279511 2.304570 9 1 0 0.294312 1.279017 2.304650 10 1 0 0.861072 2.416735 0.182158 11 1 0 2.098280 1.152040 -1.617629 12 1 0 3.066552 -1.150379 -0.146947 13 1 0 2.097705 -1.151060 -1.618251 14 1 0 3.066298 1.150541 -0.145760 15 6 0 -0.468104 0.760393 -0.857745 16 8 0 -1.708391 1.159668 -0.253614 17 6 0 -2.355285 -0.000134 0.319700 18 6 0 -0.468039 -0.760278 -0.857867 19 1 0 -0.368883 1.328004 -1.784181 20 1 0 -2.197645 -0.000233 1.406796 21 1 0 -3.400670 -0.000176 -0.016181 22 1 0 -0.368638 -1.327804 -1.784320 23 8 0 -1.708249 -1.159762 -0.253829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477204 0.000000 3 C 2.395967 1.346794 0.000000 4 C 2.642259 2.396009 1.477237 0.000000 5 C 2.533273 2.919318 2.538527 1.529645 0.000000 6 C 1.529608 2.538618 2.919460 2.533287 1.543282 7 H 1.096656 2.180887 3.356469 3.738169 3.511845 8 H 2.217927 1.082672 2.148949 3.417559 3.981873 9 H 3.417508 2.148951 1.082669 2.217944 3.450674 10 H 3.738188 3.356499 2.180892 1.096670 2.207629 11 H 3.277224 3.877809 3.454724 2.157228 1.107344 12 H 2.188033 2.965757 3.449002 3.296749 2.184614 13 H 2.157169 3.454684 3.877648 3.276825 2.186447 14 H 3.296311 3.448264 2.965249 2.188031 1.105236 15 C 2.700521 2.946200 2.575096 1.809295 2.605356 16 O 3.631416 3.433822 2.943784 2.656452 3.863755 17 C 3.524373 3.267306 3.267048 3.524070 4.631309 18 C 1.809607 2.575244 2.946009 2.700264 3.022397 19 H 3.533277 3.949191 3.466754 2.337851 2.823073 20 H 3.593859 2.904795 2.904547 3.593615 4.816186 21 H 4.511465 4.346300 4.346051 4.511164 5.604736 22 H 2.337961 3.466758 3.948967 3.533019 3.473913 23 O 2.656740 2.943973 3.433554 3.631101 4.302101 6 7 8 9 10 6 C 0.000000 7 H 2.207628 0.000000 8 H 3.450768 2.473998 0.000000 9 H 3.982048 4.299658 2.558528 0.000000 10 H 3.511843 4.833481 4.299697 2.473982 0.000000 11 H 2.186450 4.183706 4.954614 4.319108 2.523761 12 H 1.105233 2.563847 3.702506 4.426919 4.206751 13 H 1.107354 2.523874 4.319151 4.954458 4.183287 14 H 2.184602 4.206336 4.426037 3.702016 2.563942 15 C 3.022257 3.597656 3.839747 3.294084 2.364651 16 O 4.302053 4.425548 4.062901 3.251119 2.893485 17 C 4.631280 4.025886 3.549663 3.549172 4.025560 18 C 2.605262 2.364927 3.294347 3.839455 3.597444 19 H 3.473772 4.404821 4.894656 4.142555 2.562150 20 H 4.816221 4.086502 2.942012 2.941508 4.086223 21 H 5.604676 4.903718 4.547524 4.547030 4.903391 22 H 2.822783 2.562233 4.142664 4.894353 4.404633 23 O 3.863685 2.893822 3.251528 4.062476 4.425249 11 12 13 14 15 11 H 0.000000 12 H 2.898550 0.000000 13 H 2.303100 1.761648 0.000000 14 H 1.761664 2.300920 2.898925 0.000000 15 C 2.705021 4.080451 3.288677 3.626450 0.000000 16 O 4.043679 5.305448 4.657044 4.775916 1.436213 17 C 4.991492 5.562117 4.990932 5.561859 2.350794 18 C 3.289406 3.626420 2.704429 4.080425 1.520671 19 H 2.479031 4.541490 3.501049 3.810037 1.091013 20 H 5.378647 5.607916 5.378228 5.607478 2.949239 21 H 5.842147 6.570010 5.841514 6.569826 3.144302 22 H 3.501871 3.809594 2.478239 4.541570 2.286701 23 O 4.657687 4.776007 4.043144 5.305231 2.364248 16 17 18 19 20 16 O 0.000000 17 C 1.446480 0.000000 18 C 2.364273 2.350783 0.000000 19 H 2.040895 3.183718 2.286660 0.000000 20 H 2.083675 1.098467 2.949221 3.910360 0.000000 21 H 2.065289 1.098018 3.144283 3.752548 1.863366 22 H 3.213334 3.183767 1.091000 2.655808 3.910362 23 O 2.319431 1.446488 1.436165 3.213232 2.083673 21 22 23 21 H 0.000000 22 H 3.752616 0.000000 23 O 2.065286 2.040881 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9894470 1.1108184 1.0172952 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.8922339779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000163 0.000000 0.000096 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.710473398520E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.93D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.48D-05 Max=7.73D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=2.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.49D-07 Max=3.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 33 RMS=4.65D-08 Max=4.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.08D-09 Max=5.63D-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 -0.045757404 0.014045822 -0.036192598 2 6 -0.002512575 0.002882293 0.002734665 3 6 -0.002504662 -0.002877614 0.002739610 4 6 -0.045730853 -0.014036548 -0.036179342 5 6 -0.002168340 -0.000205801 -0.000356463 6 6 -0.002152569 0.000207937 -0.000353453 7 1 -0.001066050 0.000707295 -0.000674315 8 1 0.004226669 -0.001015098 0.000837033 9 1 0.004228191 0.001017098 0.000838616 10 1 -0.001063074 -0.000706457 -0.000672175 11 1 0.001734420 -0.000087995 -0.000074717 12 1 -0.001580546 -0.000606208 0.002062802 13 1 0.001738167 0.000088216 -0.000075592 14 1 -0.001582950 0.000606859 0.002060587 15 6 0.040423316 0.014782306 0.036070082 16 8 0.004972397 -0.002604688 -0.002626662 17 6 0.005974532 -0.000000115 -0.001861477 18 6 0.040427513 -0.014797038 0.036068433 19 1 -0.001616119 -0.002951690 -0.000660298 20 1 0.000146512 0.000000182 -0.000083476 21 1 0.000517203 0.000000358 -0.000319426 22 1 -0.001619238 0.002952463 -0.000662565 23 8 0.004965459 0.002598424 -0.002619269 ------------------------------------------------------------------- Cartesian Forces: Max 0.045757404 RMS 0.014123356 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005269 at pt 29 Maximum DWI gradient std dev = 0.001486837 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 2.32015 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.893918 -1.316558 0.162071 2 6 0 0.626541 -0.672696 1.471916 3 6 0 0.626243 0.672414 1.471972 4 6 0 0.893504 1.316545 0.162200 5 6 0 2.121271 0.771769 -0.577987 6 6 0 2.121280 -0.771360 -0.578403 7 1 0 0.857126 -2.413983 0.178899 8 1 0 0.311670 -1.283552 2.307749 9 1 0 0.311067 1.283066 2.307834 10 1 0 0.856551 2.413976 0.179269 11 1 0 2.105235 1.151810 -1.617848 12 1 0 3.060030 -1.152771 -0.138455 13 1 0 2.104675 -1.150828 -1.618474 14 1 0 3.059767 1.152935 -0.137277 15 6 0 -0.455044 0.764969 -0.846000 16 8 0 -1.707039 1.159020 -0.254253 17 6 0 -2.353238 -0.000134 0.319079 18 6 0 -0.454977 -0.764860 -0.846121 19 1 0 -0.374299 1.316714 -1.786341 20 1 0 -2.197012 -0.000232 1.406463 21 1 0 -3.398547 -0.000174 -0.017475 22 1 0 -0.374067 -1.316512 -1.786487 23 8 0 -1.706899 -1.159115 -0.254466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483827 0.000000 3 C 2.396559 1.345110 0.000000 4 C 2.633103 2.396603 1.483858 0.000000 5 C 2.532823 2.919384 2.539156 1.533646 0.000000 6 C 1.533609 2.539249 2.919529 2.532838 1.543129 7 H 1.098171 2.181088 3.354279 3.730743 3.509980 8 H 2.223519 1.082083 2.150181 3.420879 3.978250 9 H 3.420828 2.150184 1.082081 2.223533 3.444739 10 H 3.730760 3.354308 2.181091 1.098185 2.206762 11 H 3.275399 3.880980 3.458934 2.159630 1.107248 12 H 2.192984 2.957302 3.442105 3.298749 2.185935 13 H 2.159569 3.458902 3.880828 3.275006 2.186154 14 H 3.298318 3.441369 2.956792 2.192977 1.104666 15 C 2.677436 2.934185 2.559442 1.771803 2.590228 16 O 3.614801 3.432265 2.942932 2.638385 3.861441 17 C 3.507370 3.265035 3.264780 3.507077 4.628368 18 C 1.772101 2.559584 2.933999 2.677192 3.011674 19 H 3.512663 3.946603 3.468834 2.324680 2.825766 20 H 3.582607 2.903264 2.903018 3.582371 4.814727 21 H 4.493369 4.344181 4.343934 4.493077 5.601648 22 H 2.324794 3.468848 3.946391 3.512422 3.471037 23 O 2.638663 2.943118 3.432002 3.614499 4.299752 6 7 8 9 10 6 C 0.000000 7 H 2.206763 0.000000 8 H 3.444836 2.471315 0.000000 9 H 3.978429 4.301014 2.566618 0.000000 10 H 3.509981 4.827959 4.301050 2.471295 0.000000 11 H 2.186158 4.183415 4.955620 4.318246 2.526243 12 H 1.104663 2.558155 3.681643 4.412984 4.204515 13 H 1.107258 2.526359 4.318299 4.955479 4.183004 14 H 2.185923 4.204105 4.412103 3.681148 2.558239 15 C 3.011538 3.588586 3.838023 3.286643 2.343220 16 O 4.299705 4.419153 4.074948 3.263807 2.887014 17 C 4.628344 4.019048 3.564226 3.563744 4.018733 18 C 2.590138 2.343478 3.286896 3.837742 3.588388 19 H 3.470890 4.392798 4.898317 4.151280 2.565657 20 H 4.814766 4.081773 2.958499 2.958004 4.081501 21 H 5.601594 4.896508 4.562832 4.562347 4.896191 22 H 2.825494 2.565740 4.151396 4.898029 4.392625 23 O 3.861378 2.887338 3.264208 4.074534 4.418866 11 12 13 14 15 11 H 0.000000 12 H 2.900230 0.000000 13 H 2.302639 1.761580 0.000000 14 H 1.761596 2.305706 2.900598 0.000000 15 C 2.701930 4.066214 3.289249 3.606481 0.000000 16 O 4.048812 5.299314 4.661080 4.768245 1.439767 17 C 4.995662 5.553501 4.995117 5.553237 2.354979 18 C 3.289965 3.606458 2.701355 4.066180 1.529829 19 H 2.490717 4.539658 3.501751 3.813010 1.093244 20 H 5.383585 5.599250 5.383180 5.598808 2.948486 21 H 5.846356 6.561732 5.845738 6.561542 3.152159 22 H 3.502569 3.812590 2.489948 4.539743 2.285528 23 O 4.661711 4.768344 4.048294 5.299095 2.370475 16 17 18 19 20 16 O 0.000000 17 C 1.445656 0.000000 18 C 2.370502 2.354971 0.000000 19 H 2.036751 3.175386 2.285492 0.000000 20 H 2.083727 1.098549 2.948470 3.905205 0.000000 21 H 2.064218 1.098153 3.152142 3.742881 1.863139 22 H 3.202001 3.175433 1.093232 2.633226 3.905208 23 O 2.318135 1.445664 1.439723 3.201904 2.083724 21 22 23 21 H 0.000000 22 H 3.742944 0.000000 23 O 2.064214 2.036739 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9951027 1.1152674 1.0205980 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.2310355718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000198 0.000000 0.000130 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.798246715181E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.85D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.15D-05 Max=6.79D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.99D-06 Max=9.88D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=2.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.23D-07 Max=3.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.37D-08 Max=3.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.65D-09 Max=5.22D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.043711761 0.013267898 -0.033435314 2 6 -0.002091233 0.002100551 0.001575943 3 6 -0.002083271 -0.002095547 0.001581872 4 6 -0.043678924 -0.013256140 -0.033416748 5 6 -0.003084118 -0.000241576 -0.000331081 6 6 -0.003069649 0.000243628 -0.000328009 7 1 -0.001209257 0.000698786 -0.000777812 8 1 0.004220814 -0.000979153 0.000698872 9 1 0.004222151 0.000981037 0.000700488 10 1 -0.001206364 -0.000697861 -0.000775737 11 1 0.001762458 -0.000031335 -0.000019049 12 1 -0.001723554 -0.000589093 0.002198748 13 1 0.001766435 0.000031566 -0.000019965 14 1 -0.001725630 0.000589507 0.002196086 15 6 0.037588379 0.012644917 0.034010658 16 8 0.005834244 -0.002574697 -0.002484334 17 6 0.006296844 -0.000000261 -0.001860878 18 6 0.037598048 -0.012661769 0.034014066 19 1 -0.001126387 -0.002797518 -0.000315731 20 1 0.000171345 0.000000201 -0.000085871 21 1 0.000550550 0.000000275 -0.000331700 22 1 -0.001129173 0.002798036 -0.000317324 23 8 0.005828054 0.002568549 -0.002477179 ------------------------------------------------------------------- Cartesian Forces: Max 0.043711761 RMS 0.013258177 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005375 at pt 29 Maximum DWI gradient std dev = 0.001401057 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 2.57795 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.878742 -1.311994 0.150650 2 6 0 0.625876 -0.672039 1.472286 3 6 0 0.625582 0.671758 1.472344 4 6 0 0.878341 1.311986 0.150787 5 6 0 2.120003 0.771678 -0.578089 6 6 0 2.120016 -0.771268 -0.578503 7 1 0 0.851712 -2.411119 0.175419 8 1 0 0.329524 -1.287708 2.310578 9 1 0 0.328926 1.287230 2.310671 10 1 0 0.851150 2.411116 0.175798 11 1 0 2.112743 1.151819 -1.617833 12 1 0 3.052493 -1.155219 -0.128833 13 1 0 2.112201 -1.150836 -1.618462 14 1 0 3.052222 1.155384 -0.127668 15 6 0 -0.442185 0.769107 -0.834261 16 8 0 -1.705365 1.158339 -0.254897 17 6 0 -2.350934 -0.000134 0.318417 18 6 0 -0.442113 -0.769004 -0.834380 19 1 0 -0.378131 1.305321 -1.787345 20 1 0 -2.196222 -0.000231 1.406096 21 1 0 -3.396136 -0.000173 -0.018911 22 1 0 -0.377910 -1.305117 -1.787498 23 8 0 -1.705227 -1.158436 -0.255108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490035 0.000000 3 C 2.397131 1.343797 0.000000 4 C 2.623981 2.397176 1.490064 0.000000 5 C 2.532485 2.919036 2.539204 1.537829 0.000000 6 C 1.537795 2.539298 2.919183 2.532503 1.542946 7 H 1.099736 2.181116 3.352205 3.723282 3.508067 8 H 2.228793 1.081484 2.151696 3.424078 3.973825 9 H 3.424026 2.151698 1.081482 2.228804 3.437831 10 H 3.723297 3.352233 2.181118 1.099750 2.205922 11 H 3.274243 3.884078 3.462845 2.162734 1.107080 12 H 2.197244 2.947119 3.433877 3.300338 2.187305 13 H 2.162673 3.462821 3.883937 3.273858 2.185977 14 H 3.299914 3.433145 2.946611 2.197230 1.104147 15 C 2.654408 2.921954 2.543625 1.734596 2.574963 16 O 3.597864 3.430471 2.941672 2.619871 3.858420 17 C 3.489975 3.262556 3.262305 3.489696 4.624792 18 C 1.734872 2.543759 2.921770 2.654180 3.000637 19 H 3.490830 3.942484 3.469065 2.309788 2.826261 20 H 3.571032 2.901714 2.901471 3.570805 4.812757 21 H 4.474841 4.341849 4.341606 4.474562 5.597876 22 H 2.309900 3.469087 3.942283 3.490607 3.466311 23 O 2.620136 2.941855 3.430214 3.597577 4.296748 6 7 8 9 10 6 C 0.000000 7 H 2.205925 0.000000 8 H 3.437930 2.468529 0.000000 9 H 3.974008 4.302371 2.574939 0.000000 10 H 3.508070 4.822235 4.302403 2.468505 0.000000 11 H 2.185982 4.183357 4.956165 4.316651 2.528747 12 H 1.104144 2.552114 3.658256 4.397107 4.202078 13 H 1.107090 2.528864 4.316715 4.956039 4.182956 14 H 2.187292 4.201672 4.396229 3.657761 2.552189 15 C 3.000507 3.578752 3.836149 3.279277 2.321449 16 O 4.296702 4.411899 4.087246 3.276750 2.879361 17 C 4.624772 4.011264 3.579303 3.578831 4.010961 18 C 2.574876 2.321685 3.279518 3.835876 3.578568 19 H 3.466159 4.379142 4.900770 4.158605 2.566680 20 H 4.812800 4.076377 2.975748 2.975262 4.076114 21 H 5.597827 4.888214 4.578734 4.578258 4.887910 22 H 2.826004 2.566759 4.158724 4.900496 4.378984 23 O 3.858364 2.879671 3.277143 4.086842 4.411626 11 12 13 14 15 11 H 0.000000 12 H 2.902184 0.000000 13 H 2.302655 1.761580 0.000000 14 H 1.761596 2.310604 2.902543 0.000000 15 C 2.699650 4.051350 3.290295 3.585995 0.000000 16 O 4.054083 5.292037 4.665342 4.759289 1.443187 17 C 5.000048 5.543580 4.999519 5.543312 2.358755 18 C 3.290995 3.585977 2.699093 4.051307 1.538112 19 H 2.501350 4.535868 3.501854 3.813703 1.095444 20 H 5.388743 5.589187 5.388354 5.588743 2.947495 21 H 5.850759 6.552177 5.850159 6.551981 3.159496 22 H 3.502666 3.813305 2.500605 4.535957 2.283681 23 O 4.665961 4.759396 4.053585 5.291817 2.376156 16 17 18 19 20 16 O 0.000000 17 C 1.444821 0.000000 18 C 2.376186 2.358750 0.000000 19 H 2.032622 3.167081 2.283651 0.000000 20 H 2.083776 1.098627 2.947481 3.899742 0.000000 21 H 2.063139 1.098288 3.159484 3.733634 1.862911 22 H 3.190552 3.167125 1.095432 2.610437 3.899747 23 O 2.316775 1.444829 1.443146 3.190460 2.083774 21 22 23 21 H 0.000000 22 H 3.733693 0.000000 23 O 2.063137 2.032611 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0010696 1.1200185 1.0241087 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6033911708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000233 0.000000 0.000163 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.879725908037E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.91D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.79D-06 Max=7.91D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.96D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=2.99D-07 Max=2.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.14D-08 Max=3.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.24D-09 Max=4.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.040442534 0.011977608 -0.029891784 2 6 -0.001626261 0.001495370 0.000548741 3 6 -0.001617990 -0.001490062 0.000555882 4 6 -0.040404024 -0.011963399 -0.029868168 5 6 -0.003937628 -0.000255235 -0.000235140 6 6 -0.003924839 0.000257226 -0.000232023 7 1 -0.001312850 0.000650643 -0.000841477 8 1 0.004140687 -0.000918315 0.000552972 9 1 0.004141879 0.000920030 0.000554665 10 1 -0.001310046 -0.000649616 -0.000839464 11 1 0.001741935 0.000030054 0.000046012 12 1 -0.001823951 -0.000544888 0.002280278 13 1 0.001746113 -0.000029857 0.000045120 14 1 -0.001825587 0.000545075 0.002277157 15 6 0.033688032 0.010369988 0.030991425 16 8 0.006575937 -0.002472487 -0.002292302 17 6 0.006516386 -0.000000472 -0.001821648 18 6 0.033702514 -0.010388569 0.030999552 19 1 -0.000684485 -0.002587239 -0.000059063 20 1 0.000197218 0.000000223 -0.000087062 21 1 0.000575762 0.000000185 -0.000338473 22 1 -0.000686860 0.002587453 -0.000059996 23 8 0.006570592 0.002466283 -0.002285200 ------------------------------------------------------------------- Cartesian Forces: Max 0.040442534 RMS 0.012053711 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005695 at pt 19 Maximum DWI gradient std dev = 0.001439652 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 2.83575 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863382 -1.307529 0.139498 2 6 0 0.625334 -0.671522 1.472315 3 6 0 0.625043 0.671243 1.472376 4 6 0 0.862998 1.307527 0.139645 5 6 0 2.118265 0.771576 -0.578147 6 6 0 2.118283 -0.771164 -0.578560 7 1 0 0.845298 -2.408246 0.171346 8 1 0 0.348842 -1.292004 2.313060 9 1 0 0.348249 1.291534 2.313161 10 1 0 0.844749 2.408247 0.171735 11 1 0 2.120887 1.152129 -1.617497 12 1 0 3.043758 -1.157674 -0.117864 13 1 0 2.120365 -1.151146 -1.618131 14 1 0 3.043480 1.157839 -0.116715 15 6 0 -0.429625 0.772786 -0.822589 16 8 0 -1.703302 1.157624 -0.255548 17 6 0 -2.348303 -0.000135 0.317704 18 6 0 -0.429546 -0.772690 -0.822704 19 1 0 -0.380453 1.293736 -1.787441 20 1 0 -2.195215 -0.000230 1.405686 21 1 0 -3.393352 -0.000173 -0.020527 22 1 0 -0.380241 -1.293532 -1.787597 23 8 0 -1.703165 -1.157723 -0.255757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495852 0.000000 3 C 2.397688 1.342765 0.000000 4 C 2.615056 2.397734 1.495878 0.000000 5 C 2.532276 2.918179 2.538587 1.542130 0.000000 6 C 1.542099 2.538683 2.918329 2.532295 1.542740 7 H 1.101326 2.181081 3.350290 3.715950 3.506201 8 H 2.233688 1.080879 2.153457 3.427193 3.968413 9 H 3.427142 2.153459 1.080877 2.233694 3.429719 10 H 3.715963 3.350318 2.181083 1.101339 2.205190 11 H 3.273877 3.887071 3.466427 2.166560 1.106831 12 H 2.200620 2.934925 3.424030 3.301400 2.188699 13 H 2.166500 3.466412 3.886943 3.273503 2.185962 14 H 3.300987 3.423304 2.934421 2.200598 1.103695 15 C 2.631575 2.909561 2.527745 1.697856 2.559589 16 O 3.580630 3.428386 2.939979 2.600874 3.854541 17 C 3.472170 3.259817 3.259571 3.471907 4.620424 18 C 1.698102 2.527868 2.909380 2.631367 2.989299 19 H 3.467968 3.936986 3.467698 2.293474 2.824648 20 H 3.559112 2.900098 2.899858 3.558898 4.810134 21 H 4.455848 4.339254 4.339016 4.455586 5.593252 22 H 2.293576 3.467723 3.936796 3.467768 3.459765 23 O 2.601122 2.940159 3.428135 3.580362 4.292955 6 7 8 9 10 6 C 0.000000 7 H 2.205195 0.000000 8 H 3.429819 2.465644 0.000000 9 H 3.968601 4.303812 2.583538 0.000000 10 H 3.506208 4.816493 4.303842 2.465617 0.000000 11 H 2.185968 4.183701 4.956128 4.314133 2.531346 12 H 1.103691 2.545741 3.631805 4.378843 4.199441 13 H 1.106841 2.531466 4.314208 4.956020 4.183312 14 H 2.188686 4.199041 4.377969 3.631314 2.545809 15 C 2.989175 3.568234 3.834274 3.272172 2.299443 16 O 4.292910 4.403752 4.099966 3.290146 2.870400 17 C 4.620408 4.002438 3.595130 3.594670 4.002148 18 C 2.559501 2.299653 3.272397 3.834010 3.568067 19 H 3.459608 4.363941 4.902247 4.164847 2.565468 20 H 4.810181 4.070240 2.994032 2.993555 4.069985 21 H 5.593206 4.878708 4.595484 4.595018 4.878417 22 H 2.824405 2.565539 4.164967 4.901987 4.363800 23 O 3.854491 2.870695 3.290529 4.099573 4.403494 11 12 13 14 15 11 H 0.000000 12 H 2.904442 0.000000 13 H 2.303276 1.761675 0.000000 14 H 1.761691 2.315514 2.904790 0.000000 15 C 2.698313 4.035802 3.291937 3.564966 0.000000 16 O 4.059478 5.283384 4.669849 4.748813 1.446337 17 C 5.004636 5.532083 5.004127 5.531813 2.361991 18 C 3.292619 3.564948 2.697774 4.035750 1.545477 19 H 2.511103 4.530135 3.501458 3.812232 1.097610 20 H 5.394099 5.577429 5.393729 5.576985 2.946196 21 H 5.855335 6.541076 5.854755 6.540876 3.166141 22 H 3.502262 3.811855 2.510384 4.530225 2.281085 23 O 4.670453 4.748926 4.059002 5.283163 2.381191 16 17 18 19 20 16 O 0.000000 17 C 1.443970 0.000000 18 C 2.381225 2.361991 0.000000 19 H 2.028585 3.158825 2.281063 0.000000 20 H 2.083819 1.098700 2.946184 3.894069 0.000000 21 H 2.062037 1.098421 3.166136 3.724748 1.862691 22 H 3.178967 3.158866 1.097600 2.587268 3.894075 23 O 2.315347 1.443977 1.446300 3.178880 2.083817 21 22 23 21 H 0.000000 22 H 3.724802 0.000000 23 O 2.062035 2.028572 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0073040 1.1251163 1.0278620 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.0111388883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000272 0.000000 0.000197 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.952794531745E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.82D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.74D-05 Max=5.41D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.87D-06 Max=6.89D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.73D-07 Max=2.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.94D-08 Max=3.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.92D-09 Max=3.97D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.035891231 0.010151005 -0.025533864 2 6 -0.001103015 0.001021695 -0.000314456 3 6 -0.001094182 -0.001016117 -0.000305927 4 6 -0.035848640 -0.010134754 -0.025506199 5 6 -0.004681372 -0.000241698 -0.000054847 6 6 -0.004670649 0.000243659 -0.000051687 7 1 -0.001366658 0.000560594 -0.000858208 8 1 0.003976412 -0.000829276 0.000406445 9 1 0.003977511 0.000830765 0.000408259 10 1 -0.001363958 -0.000559475 -0.000856258 11 1 0.001666603 0.000092470 0.000118882 12 1 -0.001868734 -0.000471176 0.002294414 13 1 0.001670918 -0.000092351 0.000118090 14 1 -0.001869815 0.000471154 0.002290843 15 6 0.028698300 0.007964297 0.026940067 16 8 0.007130910 -0.002284009 -0.002048426 17 6 0.006607170 -0.000000750 -0.001737082 18 6 0.028716107 -0.007983818 0.026951920 19 1 -0.000312131 -0.002324460 0.000101858 20 1 0.000224064 0.000000248 -0.000086604 21 1 0.000589964 0.000000088 -0.000337530 22 1 -0.000314061 0.002324334 0.000101526 23 8 0.007126487 0.002277573 -0.002041216 ------------------------------------------------------------------- Cartesian Forces: Max 0.035891231 RMS 0.010494331 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006132 at pt 19 Maximum DWI gradient std dev = 0.001654624 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 3.09353 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847856 -1.303289 0.128687 2 6 0 0.624966 -0.671115 1.471986 3 6 0 0.624679 0.670839 1.472051 4 6 0 0.847491 1.303295 0.128848 5 6 0 2.115918 0.771470 -0.578105 6 6 0 2.115940 -0.771058 -0.578516 7 1 0 0.837663 -2.405496 0.166640 8 1 0 0.370229 -1.296471 2.315213 9 1 0 0.369642 1.296009 2.315325 10 1 0 0.837129 2.405504 0.167040 11 1 0 2.129815 1.152841 -1.616699 12 1 0 3.033525 -1.160051 -0.105171 13 1 0 2.129317 -1.151858 -1.617338 14 1 0 3.033242 1.160215 -0.104044 15 6 0 -0.417524 0.775939 -0.811093 16 8 0 -1.700740 1.156873 -0.256214 17 6 0 -2.345222 -0.000135 0.316924 18 6 0 -0.417437 -0.775853 -0.811202 19 1 0 -0.381325 1.281800 -1.786912 20 1 0 -2.193883 -0.000229 1.405216 21 1 0 -3.390060 -0.000173 -0.022381 22 1 0 -0.381124 -1.281598 -1.787068 23 8 0 -1.700604 -1.156975 -0.256420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501258 0.000000 3 C 2.398253 1.341954 0.000000 4 C 2.606584 2.398298 1.501280 0.000000 5 C 2.532224 2.916652 2.537136 1.546456 0.000000 6 C 1.546430 2.537233 2.916805 2.532245 1.542527 7 H 1.102907 2.181111 3.348626 3.708996 3.504524 8 H 2.238095 1.080275 2.155453 3.430271 3.961704 9 H 3.430221 2.155455 1.080274 2.238096 3.420023 10 H 3.709007 3.348654 2.181113 1.102919 2.204679 11 H 3.274503 3.889906 3.469603 2.171158 1.106488 12 H 2.202806 2.920212 3.412085 3.301754 2.190078 13 H 2.171101 3.469598 3.889792 3.274144 2.186178 14 H 3.301353 3.411369 2.919716 2.202775 1.103332 15 C 2.609130 2.897102 2.511967 1.661884 2.544136 16 O 3.563129 3.425948 2.937805 2.581316 3.849549 17 C 3.453895 3.256746 3.256507 3.453654 4.614999 18 C 1.662091 2.512074 2.896923 2.608945 2.977654 19 H 3.444284 3.930256 3.464990 2.276091 2.820970 20 H 3.546782 2.898353 2.898118 3.546582 4.806606 21 H 4.436312 4.336326 4.336094 4.436073 5.587491 22 H 2.276177 3.465016 3.930077 3.444111 3.451361 23 O 2.581543 2.937979 3.425705 3.562885 4.288148 6 7 8 9 10 6 C 0.000000 7 H 2.204685 0.000000 8 H 3.420123 2.462681 0.000000 9 H 3.961898 4.305465 2.592480 0.000000 10 H 3.504534 4.811000 4.305493 2.462652 0.000000 11 H 2.186185 4.184700 4.955322 4.310397 2.534152 12 H 1.103328 2.539059 3.601391 4.357442 4.196598 13 H 1.106498 2.534276 4.310483 4.955234 4.184325 14 H 2.190065 4.196204 4.356576 3.600909 2.539123 15 C 2.977538 3.557103 3.832653 3.265669 2.277362 16 O 4.288105 4.394630 4.113398 3.304338 2.859895 17 C 4.614987 3.992381 3.612108 3.611660 3.992107 18 C 2.544045 2.277540 3.265874 3.832398 3.556954 19 H 3.451200 4.347234 4.903034 4.170432 2.562278 20 H 4.806656 4.063207 3.013803 3.013335 4.062962 21 H 5.587449 4.867746 4.613514 4.613059 4.867472 22 H 2.820741 2.562336 4.170547 4.902788 4.347113 23 O 3.849505 2.860173 3.304710 4.113018 4.394389 11 12 13 14 15 11 H 0.000000 12 H 2.907039 0.000000 13 H 2.304699 1.761904 0.000000 14 H 1.761920 2.320266 2.907374 0.000000 15 C 2.698146 4.019467 3.294364 3.543357 0.000000 16 O 4.064983 5.272970 4.674638 4.736429 1.449015 17 C 5.009412 5.518558 5.008926 5.518289 2.364473 18 C 3.295023 3.543335 2.697627 4.019405 1.551792 19 H 2.520204 4.522398 3.500682 3.808688 1.099740 20 H 5.399621 5.563474 5.399272 5.563033 2.944472 21 H 5.860061 6.527987 5.859505 6.527786 3.171811 22 H 3.501476 3.808330 2.519515 4.522490 2.277567 23 O 4.675224 4.736545 4.064532 5.272750 2.385396 16 17 18 19 20 16 O 0.000000 17 C 1.443091 0.000000 18 C 2.385437 2.364479 0.000000 19 H 2.024722 3.150614 2.277553 0.000000 20 H 2.083849 1.098765 2.944463 3.888270 0.000000 21 H 2.060882 1.098551 3.171814 3.716114 1.862492 22 H 3.167182 3.150652 1.099733 2.563397 3.888275 23 O 2.313848 1.443098 1.448984 3.167100 2.083847 21 22 23 21 H 0.000000 22 H 3.716163 0.000000 23 O 2.060880 2.024708 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0137459 1.1306403 1.0319169 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.4577465408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000318 0.000000 0.000235 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101525012729 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.64D-05 Max=5.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.25D-06 Max=5.65D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.41D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.70D-08 Max=3.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.69D-09 Max=4.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030015732 0.007781048 -0.020356282 2 6 -0.000498629 0.000642332 -0.000973636 3 6 -0.000489034 -0.000636526 -0.000963664 4 6 -0.029972063 -0.007763758 -0.020326580 5 6 -0.005252591 -0.000192968 0.000231051 6 6 -0.005244291 0.000194926 0.000234295 7 1 -0.001358282 0.000428072 -0.000819770 8 1 0.003709112 -0.000704932 0.000266286 9 1 0.003710193 0.000706128 0.000268241 10 1 -0.001355734 -0.000426910 -0.000817908 11 1 0.001526530 0.000150990 0.000197645 12 1 -0.001838729 -0.000364217 0.002221231 13 1 0.001530877 -0.000150997 0.000197045 14 1 -0.001839143 0.000364027 0.002217253 15 6 0.022627509 0.005454935 0.021785138 16 8 0.007405154 -0.001986364 -0.001746304 17 6 0.006523065 -0.000001092 -0.001593385 18 6 0.022645952 -0.005474012 0.021798758 19 1 -0.000027167 -0.002005493 0.000163833 20 1 0.000251771 0.000000267 -0.000083602 21 1 0.000588203 -0.000000012 -0.000324784 22 1 -0.000028668 0.002005020 0.000163982 23 8 0.007401698 0.001979535 -0.001738844 ------------------------------------------------------------------- Cartesian Forces: Max 0.030015732 RMS 0.008574847 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006552 at pt 19 Maximum DWI gradient std dev = 0.002173115 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 3.35127 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.832182 -1.299506 0.118373 2 6 0 0.624896 -0.670804 1.471249 3 6 0 0.624615 0.670531 1.471321 4 6 0 0.831843 1.299523 0.118552 5 6 0 2.112697 0.771377 -0.577841 6 6 0 2.112724 -0.770964 -0.578250 7 1 0 0.828396 -2.403096 0.161225 8 1 0 0.394748 -1.301126 2.317098 9 1 0 0.394169 1.300670 2.317224 10 1 0 0.827878 2.403113 0.161637 11 1 0 2.139774 1.154127 -1.615174 12 1 0 3.021291 -1.162173 -0.090099 13 1 0 2.139306 -1.153144 -1.615816 14 1 0 3.021008 1.162335 -0.089001 15 6 0 -0.406182 0.778420 -0.800022 16 8 0 -1.697486 1.156094 -0.256900 17 6 0 -2.341470 -0.000136 0.316052 18 6 0 -0.406084 -0.778345 -0.800123 19 1 0 -0.380781 1.269272 -1.786142 20 1 0 -2.192008 -0.000227 1.404662 21 1 0 -3.386016 -0.000173 -0.024558 22 1 0 -0.380588 -1.269075 -1.786297 23 8 0 -1.697351 -1.156198 -0.257103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506157 0.000000 3 C 2.398875 1.341335 0.000000 4 C 2.599029 2.398917 1.506174 0.000000 5 C 2.532389 2.914140 2.534487 1.550641 0.000000 6 C 1.550622 2.534583 2.914296 2.532411 1.542342 7 H 1.104428 2.181379 3.347397 3.702866 3.503274 8 H 2.241816 1.079692 2.157686 3.433370 3.953137 9 H 3.433325 2.157688 1.079691 2.241812 3.408063 10 H 3.702874 3.347424 2.181382 1.104438 2.204574 11 H 3.276477 3.892459 3.472179 2.176610 1.106025 12 H 2.203297 2.902062 3.397189 3.301085 2.191358 13 H 2.176559 3.472185 3.892364 3.276136 2.186752 14 H 3.300701 3.396488 2.901581 2.203257 1.103105 15 C 2.587426 2.884796 2.496634 1.627277 2.528669 16 O 3.545423 3.423086 2.935076 2.561062 3.842981 17 C 3.435041 3.253245 3.253014 3.434826 4.608024 18 C 1.627436 2.496722 2.884621 2.587268 2.965689 19 H 3.420100 3.922484 3.461269 2.258147 2.815196 20 H 3.533892 2.896387 2.896157 3.533709 4.801685 21 H 4.416095 4.332967 4.332743 4.415883 5.580077 22 H 2.258209 3.461291 3.922318 3.419960 3.440972 23 O 2.561261 2.935242 3.422853 3.545209 4.281926 6 7 8 9 10 6 C 0.000000 7 H 2.204581 0.000000 8 H 3.408160 2.459711 0.000000 9 H 3.953337 4.307525 2.601797 0.000000 10 H 3.503288 4.806209 4.307551 2.459682 0.000000 11 H 2.186760 4.186782 4.953398 4.304924 2.537340 12 H 1.103100 2.532162 3.565478 4.331578 4.193530 13 H 1.106034 2.537468 4.305020 4.953334 4.186424 14 H 2.191344 4.193145 4.330727 3.565015 2.532225 15 C 2.965579 3.545451 3.831767 3.260449 2.255508 16 O 4.281883 4.384375 4.128055 3.319945 2.847401 17 C 4.608015 3.980734 3.630929 3.630497 3.980479 18 C 2.528572 2.255648 3.260629 3.831522 3.545323 19 H 3.440805 4.329046 4.903567 4.176020 2.557400 20 H 4.801739 4.054967 3.035817 3.035361 4.054734 21 H 5.580039 4.854876 4.633574 4.633135 4.854622 22 H 2.814978 2.557438 4.176125 4.903338 4.328949 23 O 3.842944 2.847657 3.320300 4.127690 4.384156 11 12 13 14 15 11 H 0.000000 12 H 2.910012 0.000000 13 H 2.307271 1.762326 0.000000 14 H 1.762341 2.324508 2.910328 0.000000 15 C 2.699541 4.002182 3.297874 3.521160 0.000000 16 O 4.070562 5.260137 4.679766 4.721484 1.450891 17 C 5.014330 5.502226 5.013871 5.501961 2.365822 18 C 3.298507 3.521130 2.699045 4.002111 1.556765 19 H 2.528970 4.512492 3.499707 3.803142 1.101823 20 H 5.405209 5.546433 5.404886 5.546000 2.942125 21 H 5.864881 6.512152 5.864353 6.511953 3.175999 22 H 3.500488 3.802801 2.528314 4.512585 2.272802 23 O 4.680330 4.721600 4.070142 5.259921 2.388437 16 17 18 19 20 16 O 0.000000 17 C 1.442171 0.000000 18 C 2.388485 2.365835 0.000000 19 H 2.021163 3.142438 2.272798 0.000000 20 H 2.083847 1.098822 2.942120 3.882448 0.000000 21 H 2.059629 1.098677 3.176011 3.707574 1.862344 22 H 3.155109 3.142473 1.101819 2.538347 3.882452 23 O 2.312293 1.442178 1.450867 3.155032 2.083847 21 22 23 21 H 0.000000 22 H 3.707618 0.000000 23 O 2.059626 2.021148 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0202772 1.1367313 1.0363750 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9487199791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000377 0.000000 0.000283 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.106495105612 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.84D-04 Max=2.20D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.59D-05 Max=4.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.90D-06 Max=4.69D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.32D-06 Max=1.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.32D-08 Max=2.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.55D-09 Max=4.69D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022876716 0.004925451 -0.014454715 2 6 0.000217453 0.000328578 -0.001367966 3 6 0.000227911 -0.000322671 -0.001356769 4 6 -0.022836771 -0.004908929 -0.014426325 5 6 -0.005551369 -0.000097560 0.000653164 6 6 -0.005545734 0.000099507 0.000656633 7 1 -0.001270695 0.000257383 -0.000715410 8 1 0.003305439 -0.000532826 0.000139324 9 1 0.003306602 0.000533671 0.000141403 10 1 -0.001268398 -0.000256290 -0.000713694 11 1 0.001305801 0.000197222 0.000279028 12 1 -0.001704374 -0.000219855 0.002028071 13 1 0.001310002 -0.000197405 0.000278749 14 1 -0.001704045 0.000219591 0.002023824 15 6 0.015623281 0.002946279 0.015519355 16 8 0.007248858 -0.001543821 -0.001374734 17 6 0.006181502 -0.000001471 -0.001364923 18 6 0.015638313 -0.002962759 0.015531581 19 1 0.000153279 -0.001617309 0.000129416 20 1 0.000279653 0.000000272 -0.000076405 21 1 0.000561607 -0.000000108 -0.000292501 22 1 0.000152106 0.001616571 0.000129821 23 8 0.007246297 0.001536476 -0.001366926 ------------------------------------------------------------------- Cartesian Forces: Max 0.022876716 RMS 0.006334827 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006683 at pt 19 Maximum DWI gradient std dev = 0.003324769 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25762 NET REACTION COORDINATE UP TO THIS POINT = 3.60889 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816447 -1.296684 0.108934 2 6 0 0.625467 -0.670593 1.470011 3 6 0 0.625195 0.670325 1.470092 4 6 0 0.816138 1.296712 0.109134 5 6 0 2.108071 0.771347 -0.577037 6 6 0 2.108101 -0.770932 -0.577443 7 1 0 0.816707 -2.401510 0.155026 8 1 0 0.424316 -1.305856 2.318896 9 1 0 0.423750 1.305407 2.319043 10 1 0 0.816210 2.401536 0.155454 11 1 0 2.151102 1.156308 -1.612347 12 1 0 3.006258 -1.163584 -0.071514 13 1 0 2.150674 -1.155328 -1.612991 14 1 0 3.005980 1.163744 -0.070459 15 6 0 -0.396252 0.779938 -0.790057 16 8 0 -1.693199 1.155336 -0.257609 17 6 0 -2.336625 -0.000137 0.315068 18 6 0 -0.396145 -0.779874 -0.790149 19 1 0 -0.378839 1.255925 -1.785818 20 1 0 -2.189089 -0.000224 1.403987 21 1 0 -3.380774 -0.000175 -0.027143 22 1 0 -0.378657 -1.255736 -1.785970 23 8 0 -1.693066 -1.155445 -0.257807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510295 0.000000 3 C 2.399678 1.340919 0.000000 4 C 2.593396 2.399715 1.510307 0.000000 5 C 2.532904 2.909933 2.529795 1.554326 0.000000 6 C 1.554316 2.529889 2.910092 2.532926 1.542280 7 H 1.105787 2.182162 3.346976 3.698507 3.502935 8 H 2.244500 1.079178 2.160119 3.436558 3.941602 9 H 3.436519 2.160121 1.079178 2.244491 3.392556 10 H 3.698512 3.347002 2.182166 1.105794 2.205212 11 H 3.280439 3.894363 3.473615 2.182966 1.105402 12 H 2.201260 2.878803 3.377756 3.298836 2.192316 13 H 2.182927 3.473633 3.894291 3.280123 2.187943 14 H 3.298475 3.377082 2.878349 2.201214 1.103103 15 C 2.567330 2.873301 2.482668 1.595459 2.513382 16 O 3.527757 3.419780 2.931746 2.539932 3.833945 17 C 3.415463 3.249214 3.248996 3.415280 4.598517 18 C 1.595564 2.482732 2.873135 2.567207 2.953440 19 H 3.396264 3.914145 3.457162 2.240643 2.807257 20 H 3.520116 2.894042 2.893821 3.519954 4.794305 21 H 4.395010 4.329075 4.328865 4.394833 5.570013 22 H 2.240672 3.457176 3.913997 3.396166 3.428469 23 O 2.540099 2.931898 3.419562 3.527580 4.273532 6 7 8 9 10 6 C 0.000000 7 H 2.205219 0.000000 8 H 3.392647 2.456982 0.000000 9 H 3.941808 4.310292 2.611263 0.000000 10 H 3.502952 4.803046 4.310315 2.456958 0.000000 11 H 2.187951 4.190737 4.949617 4.296720 2.541191 12 H 1.103097 2.525452 3.521466 4.298840 4.190215 13 H 1.105411 2.541322 4.296825 4.949583 4.190402 14 H 2.192302 4.189843 4.298014 3.521036 2.525521 15 C 2.953336 3.533562 3.832683 3.258070 2.234644 16 O 4.273486 4.372761 4.144841 3.338132 2.832096 17 C 4.598510 3.966826 3.652810 3.652400 3.966596 18 C 2.513280 2.234741 3.258216 3.832453 3.533460 19 H 3.428294 4.309645 4.904739 4.182880 2.551295 20 H 4.794361 4.044860 3.061310 3.060870 4.044640 21 H 5.569977 4.839261 4.656975 4.656558 4.839032 22 H 2.807052 2.551305 4.182965 4.904532 4.309579 23 O 3.833913 2.832326 3.338461 4.144496 4.372569 11 12 13 14 15 11 H 0.000000 12 H 2.913306 0.000000 13 H 2.311636 1.763021 0.000000 14 H 1.763034 2.327328 2.913597 0.000000 15 C 2.703115 3.983799 3.302924 3.498615 0.000000 16 O 4.076023 5.243749 4.685252 4.702911 1.451377 17 C 5.019162 5.481738 5.018738 5.481484 2.365347 18 C 3.303525 3.498573 2.702651 3.983724 1.559813 19 H 2.537838 4.500194 3.498921 3.795781 1.103815 20 H 5.410462 5.524685 5.410173 5.524269 2.938834 21 H 5.869580 6.492277 5.869089 6.492088 3.177732 22 H 3.499683 3.795457 2.537227 4.500292 2.266301 23 O 4.685787 4.703021 4.075642 5.243545 2.389712 16 17 18 19 20 16 O 0.000000 17 C 1.441206 0.000000 18 C 2.389767 2.365366 0.000000 19 H 2.018188 3.134381 2.266305 0.000000 20 H 2.083777 1.098868 2.938833 3.876826 0.000000 21 H 2.058210 1.098798 3.177754 3.698964 1.862323 22 H 3.142797 3.134410 1.103815 2.511661 3.876828 23 O 2.310780 1.441211 1.451359 3.142724 2.083778 21 22 23 21 H 0.000000 22 H 3.699001 0.000000 23 O 2.058206 2.018170 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0265610 1.1436253 1.0413982 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.4891242212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000463 0.000000 0.000355 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.110030097965 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.30D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.85D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.76D-06 Max=5.03D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.75D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.86D-08 Max=2.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.10D-09 Max=3.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014884079 0.001848452 -0.008234675 2 6 0.001066319 0.000064282 -0.001396009 3 6 0.001077474 -0.000058568 -0.001384368 4 6 -0.014854128 -0.001835346 -0.008212002 5 6 -0.005389380 0.000054230 0.001238370 6 6 -0.005386319 -0.000052412 0.001242424 7 1 -0.001079963 0.000067907 -0.000532543 8 1 0.002710028 -0.000295845 0.000029565 9 1 0.002711414 0.000296300 0.000031624 10 1 -0.001078106 -0.000067053 -0.000531101 11 1 0.000981367 0.000213337 0.000354611 12 1 -0.001421789 -0.000041031 0.001662189 13 1 0.000985124 -0.000213738 0.000354823 14 1 -0.001420750 0.000040887 0.001658003 15 6 0.008259764 0.000749144 0.008406835 16 8 0.006402938 -0.000912139 -0.000922619 17 6 0.005434588 -0.000001771 -0.001007548 18 6 0.008266656 -0.000760225 0.008413594 19 1 0.000210306 -0.001137427 0.000015143 20 1 0.000304474 0.000000244 -0.000061881 21 1 0.000493699 -0.000000175 -0.000225400 22 1 0.000209289 0.001136658 0.000015469 23 8 0.006401073 0.000904288 -0.000914505 ------------------------------------------------------------------- Cartesian Forces: Max 0.014884079 RMS 0.003954855 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005903 at pt 28 Maximum DWI gradient std dev = 0.006039348 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25715 NET REACTION COORDINATE UP TO THIS POINT = 3.86605 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.801127 -1.295970 0.101378 2 6 0 0.627700 -0.670525 1.468191 3 6 0 0.627444 0.670264 1.468288 4 6 0 0.800850 1.296013 0.101604 5 6 0 2.101055 0.771525 -0.574755 6 6 0 2.101088 -0.771108 -0.575154 7 1 0 0.801372 -2.401738 0.148388 8 1 0 0.461632 -1.309885 2.321167 9 1 0 0.461091 1.309441 2.321346 10 1 0 0.800901 2.401776 0.148836 11 1 0 2.163643 1.159827 -1.606950 12 1 0 2.987794 -1.163080 -0.048153 13 1 0 2.163270 -1.158857 -1.607589 14 1 0 2.987531 1.163239 -0.047164 15 6 0 -0.389285 0.780070 -0.783347 16 8 0 -1.687452 1.154836 -0.258288 17 6 0 -2.329972 -0.000140 0.314055 18 6 0 -0.389175 -0.780017 -0.783436 19 1 0 -0.375840 1.242437 -1.787440 20 1 0 -2.183861 -0.000221 1.403199 21 1 0 -3.373673 -0.000177 -0.029842 22 1 0 -0.375675 -1.242257 -1.787589 23 8 0 -1.687321 -1.154953 -0.258477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513088 0.000000 3 C 2.400976 1.340789 0.000000 4 C 2.591984 2.401003 1.513095 0.000000 5 C 2.534069 2.902398 2.521073 1.556625 0.000000 6 C 1.556623 2.521160 2.902557 2.534090 1.542633 7 H 1.106766 2.183836 3.348072 3.698047 3.504527 8 H 2.245643 1.078855 2.162380 3.439802 3.925091 9 H 3.439775 2.162382 1.078855 2.245634 3.371385 10 H 3.698050 3.348093 2.183843 1.106770 2.207194 11 H 3.287213 3.894329 3.472271 2.189728 1.104591 12 H 2.195798 2.848149 3.351417 3.294282 2.192331 13 H 2.189704 3.472300 3.894286 3.286931 2.190204 14 H 3.293954 3.350790 2.847741 2.195754 1.103463 15 C 2.551424 2.864945 2.472985 1.570273 2.499076 16 O 3.511244 3.416518 2.928244 2.518154 3.820977 17 C 3.395319 3.244883 3.244688 3.395172 4.584698 18 C 1.570325 2.473023 2.864801 2.551344 2.941441 19 H 3.375855 3.907128 3.454522 2.226198 2.797745 20 H 3.504833 2.891091 2.890886 3.504693 4.782092 21 H 4.373243 4.324865 4.324676 4.373104 5.555638 22 H 2.226195 3.454525 3.907009 3.375808 3.414745 23 O 2.518284 2.928374 3.416324 3.511110 4.261824 6 7 8 9 10 6 C 0.000000 7 H 2.207199 0.000000 8 H 3.371465 2.455308 0.000000 9 H 3.925301 4.313975 2.619326 0.000000 10 H 3.504546 4.803514 4.313994 2.455293 0.000000 11 H 2.190211 4.197825 4.942309 4.283991 2.546034 12 H 1.103458 2.520583 3.466514 4.255833 4.186825 13 H 1.104598 2.546169 4.284099 4.942311 4.197521 14 H 2.192316 4.186477 4.255056 3.466138 2.520663 15 C 2.941336 3.522740 3.837966 3.262284 2.217078 16 O 4.261772 4.359914 4.164973 3.360751 2.812918 17 C 4.584690 3.949739 3.679264 3.678892 3.949539 18 C 2.498974 2.217132 3.262390 3.837767 3.522671 19 H 3.414553 4.291069 4.908804 4.193693 2.545182 20 H 4.782148 4.031557 3.091362 3.090951 4.031354 21 H 5.555602 4.819778 4.685311 4.684933 4.819582 22 H 2.797559 2.545161 4.193749 4.908634 4.291043 23 O 3.820950 2.813113 3.361036 4.164661 4.359756 11 12 13 14 15 11 H 0.000000 12 H 2.916328 0.000000 13 H 2.318683 1.764001 0.000000 14 H 1.764011 2.326319 2.916584 0.000000 15 C 2.709239 3.964972 3.309736 3.477308 0.000000 16 O 4.080423 5.222529 4.690613 4.679755 1.449612 17 C 5.022784 5.455480 5.022406 5.455251 2.362051 18 C 3.310294 3.477254 2.708823 3.964906 1.560087 19 H 2.547230 4.486164 3.499377 3.787757 1.105516 20 H 5.413640 5.495878 5.413393 5.495497 2.934338 21 H 5.873223 6.466911 5.872782 6.466742 3.175395 22 H 3.500111 3.787457 2.546684 4.486273 2.257984 23 O 4.691109 4.679850 4.080094 5.222347 2.388452 16 17 18 19 20 16 O 0.000000 17 C 1.440270 0.000000 18 C 2.388506 2.362073 0.000000 19 H 2.016508 3.127125 2.257991 0.000000 20 H 2.083534 1.098900 2.934340 3.872120 0.000000 21 H 2.056596 1.098898 3.175419 3.690562 1.862595 22 H 3.131385 3.127146 1.105519 2.484694 3.872121 23 O 2.309789 1.440274 1.449601 3.131324 2.083537 21 22 23 21 H 0.000000 22 H 3.690587 0.000000 23 O 2.056591 2.016487 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0314144 1.1515108 1.0470791 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.0576441362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000578 0.000000 0.000475 Rot= 1.000000 0.000000 0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112158782191 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.87D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.68D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.74D-06 Max=5.34D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.16D-06 Max=1.08D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.85D-07 Max=1.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.15D-08 Max=3.38D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.71D-09 Max=3.16D-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 -0.007494084 -0.000577530 -0.002961947 2 6 0.001921076 -0.000130087 -0.000937662 3 6 0.001932132 0.000134838 -0.000927488 4 6 -0.007478385 0.000584857 -0.002948253 5 6 -0.004414955 0.000228056 0.001883816 6 6 -0.004413505 -0.000226697 0.001889045 7 1 -0.000769465 -0.000075917 -0.000278563 8 1 0.001872727 -0.000004840 -0.000069742 9 1 0.001874458 0.000004912 -0.000068122 10 1 -0.000768295 0.000076377 -0.000277568 11 1 0.000549656 0.000162167 0.000393888 12 1 -0.000958017 0.000121499 0.001079543 13 1 0.000552531 -0.000162755 0.000394793 14 1 -0.000956577 -0.000121194 0.001076103 15 6 0.002251622 -0.000414909 0.001732784 16 8 0.004510411 -0.000133639 -0.000436092 17 6 0.004086522 -0.000001713 -0.000475025 18 6 0.002249009 0.000411069 0.001731694 19 1 0.000135736 -0.000568072 -0.000119488 20 1 0.000313756 0.000000164 -0.000035232 21 1 0.000359924 -0.000000163 -0.000098727 22 1 0.000134706 0.000567753 -0.000119605 23 8 0.004509018 0.000125823 -0.000428151 ------------------------------------------------------------------- Cartesian Forces: Max 0.007494084 RMS 0.001994852 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003543 at pt 33 Maximum DWI gradient std dev = 0.012471404 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25520 NET REACTION COORDINATE UP TO THIS POINT = 4.12125 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787699 -1.298432 0.097226 2 6 0 0.633536 -0.670619 1.466298 3 6 0 0.633308 0.670368 1.466417 4 6 0 0.787450 1.298488 0.097479 5 6 0 2.091621 0.772129 -0.569228 6 6 0 2.091656 -0.771707 -0.569611 7 1 0 0.782961 -2.404579 0.143422 8 1 0 0.504273 -1.311083 2.324651 9 1 0 0.503788 1.310641 2.324874 10 1 0 0.782515 2.404627 0.143895 11 1 0 2.174118 1.163777 -1.597850 12 1 0 2.968936 -1.159615 -0.023003 13 1 0 2.173818 -1.162830 -1.598466 14 1 0 2.968698 1.159785 -0.022111 15 6 0 -0.387187 0.779272 -0.784178 16 8 0 -1.681150 1.155175 -0.258867 17 6 0 -2.321504 -0.000144 0.313695 18 6 0 -0.387087 -0.779222 -0.784275 19 1 0 -0.373737 1.233443 -1.792937 20 1 0 -2.174135 -0.000217 1.402710 21 1 0 -3.365324 -0.000181 -0.029996 22 1 0 -0.373603 -1.233260 -1.793097 23 8 0 -1.681020 -1.155307 -0.259042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514026 0.000000 3 C 2.403059 1.340987 0.000000 4 C 2.596920 2.403069 1.514030 0.000000 5 C 2.536059 2.889792 2.506168 1.556410 0.000000 6 C 1.556411 2.506244 2.889943 2.536074 1.543836 7 H 1.107122 2.186080 3.350823 3.703355 3.508836 8 H 2.245420 1.078737 2.163184 3.442433 3.903073 9 H 3.442424 2.163187 1.078737 2.245418 3.344702 10 H 3.703357 3.350834 2.186088 1.107124 2.210736 11 H 3.295135 3.889397 3.465152 2.194342 1.103748 12 H 2.188955 2.812691 3.319995 3.288718 2.190816 13 H 2.194331 3.465187 3.889382 3.294895 2.193206 14 H 3.288439 3.319447 2.812346 2.188923 1.104029 15 C 2.544422 2.865084 2.473550 1.557780 2.488121 16 O 3.498886 3.415771 2.927175 2.498301 3.804845 17 C 3.376323 3.241959 3.241800 3.376210 4.566358 18 C 1.557802 2.473570 2.864983 2.544387 2.932052 19 H 3.366310 3.906746 3.457539 2.219517 2.790746 20 H 3.487421 2.887299 2.887122 3.487298 4.762533 21 H 4.353073 4.321951 4.321799 4.352968 5.537642 22 H 2.219502 3.457535 3.906674 3.366314 3.405403 23 O 2.498396 2.927267 3.415613 3.498795 4.247828 6 7 8 9 10 6 C 0.000000 7 H 2.210740 0.000000 8 H 3.344766 2.455842 0.000000 9 H 3.903273 4.317352 2.621724 0.000000 10 H 3.508852 4.809207 4.317363 2.455843 0.000000 11 H 2.193211 4.207198 4.929435 4.266068 2.551459 12 H 1.104025 2.521135 3.407196 4.206144 4.184748 13 H 1.103754 2.551588 4.266171 4.929469 4.206935 14 H 2.190804 4.184441 4.205457 3.406887 2.521227 15 C 2.931935 3.516618 3.850858 3.277560 2.207103 16 O 4.247764 4.348049 4.187251 3.387306 2.791593 17 C 4.566347 3.930396 3.707766 3.707462 3.930228 18 C 2.488033 2.207130 3.277625 3.850713 3.516584 19 H 3.405190 4.280496 4.919354 4.210983 2.541635 20 H 4.762585 4.013873 3.121252 3.120898 4.013685 21 H 5.537605 4.797862 4.715571 4.715262 4.797699 22 H 2.790601 2.541601 4.211006 4.919241 4.280511 23 O 3.804824 2.791749 3.387513 4.186993 4.347930 11 12 13 14 15 11 H 0.000000 12 H 2.917195 0.000000 13 H 2.326607 1.764740 0.000000 14 H 1.764746 2.319400 2.917409 0.000000 15 C 2.714810 3.949967 3.315656 3.462298 0.000000 16 O 4.081181 5.199729 4.693448 4.655874 1.446234 17 C 5.021886 5.426463 5.021566 5.426274 2.356777 18 C 3.316161 3.462243 2.714461 3.949929 1.558493 19 H 2.556263 4.475808 3.502853 3.783269 1.106366 20 H 5.409764 5.461505 5.409567 5.461176 2.929721 21 H 5.873533 6.439502 5.873155 6.439365 3.169485 22 H 3.503540 3.783018 2.555816 4.475940 2.251308 23 O 4.693895 4.655945 4.080918 5.199584 2.385868 16 17 18 19 20 16 O 0.000000 17 C 1.439668 0.000000 18 C 2.385905 2.356792 0.000000 19 H 2.017132 3.123048 2.251310 0.000000 20 H 2.082979 1.098941 2.929725 3.869820 0.000000 21 H 2.055158 1.098946 3.169501 3.685021 1.863217 22 H 3.125406 3.123054 1.106370 2.466704 3.869818 23 O 2.310482 1.439670 1.446227 3.125372 2.082982 21 22 23 21 H 0.000000 22 H 3.685025 0.000000 23 O 2.055154 2.017112 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0322660 1.1592958 1.0525535 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.5192226906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000619 0.000000 0.000613 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113273641393 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.87D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.65D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.73D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.15D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.91D-07 Max=1.89D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.30D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.93D-09 Max=3.29D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003224476 -0.000958800 -0.000598727 2 6 0.002080387 -0.000167333 -0.000250705 3 6 0.002089697 0.000169881 -0.000244375 4 6 -0.003218119 0.000961554 -0.000591764 5 6 -0.002542588 0.000250096 0.001958706 6 6 -0.002541055 -0.000249411 0.001964852 7 1 -0.000424205 -0.000071780 -0.000071853 8 1 0.000990992 0.000159457 -0.000140699 9 1 0.000992824 -0.000159758 -0.000140083 10 1 -0.000423663 0.000071941 -0.000071283 11 1 0.000176487 0.000044620 0.000315430 12 1 -0.000454650 0.000118075 0.000484642 13 1 0.000178310 -0.000045185 0.000316872 14 1 -0.000453432 -0.000117283 0.000482486 15 6 -0.000036561 -0.000203989 -0.001410766 16 8 0.001980810 0.000287555 -0.000238047 17 6 0.002387920 -0.000001146 0.000119338 18 6 -0.000041008 0.000204622 -0.001415121 19 1 0.000017744 -0.000114764 -0.000151722 20 1 0.000285339 0.000000086 -0.000000726 21 1 0.000181885 -0.000000086 0.000067391 22 1 0.000016891 0.000115088 -0.000152140 23 8 0.001980471 -0.000293441 -0.000231705 ------------------------------------------------------------------- Cartesian Forces: Max 0.003224476 RMS 0.001040134 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000575 at pt 24 Maximum DWI gradient std dev = 0.022011329 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25315 NET REACTION COORDINATE UP TO THIS POINT = 4.37440 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776326 -1.301445 0.095243 2 6 0 0.642739 -0.670727 1.465335 3 6 0 0.642554 0.670480 1.465475 4 6 0 0.776102 1.301510 0.095521 5 6 0 2.083063 0.772924 -0.560585 6 6 0 2.083107 -0.772498 -0.560935 7 1 0 0.764957 -2.407583 0.141111 8 1 0 0.544230 -1.310124 2.328366 9 1 0 0.543842 1.309676 2.328633 10 1 0 0.764535 2.407637 0.141613 11 1 0 2.180269 1.165444 -1.586972 12 1 0 2.954402 -1.156596 -0.001602 13 1 0 2.180063 -1.164541 -1.587533 14 1 0 2.954190 1.156805 -0.000838 15 6 0 -0.388286 0.778999 -0.791430 16 8 0 -1.677277 1.155933 -0.260467 17 6 0 -2.312472 -0.000148 0.315802 18 6 0 -0.388200 -0.778942 -0.791545 19 1 0 -0.374161 1.231904 -1.800769 20 1 0 -2.157080 -0.000213 1.403806 21 1 0 -3.358505 -0.000186 -0.021058 22 1 0 -0.374064 -1.231695 -1.800955 23 8 0 -1.677145 -1.156080 -0.260622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514200 0.000000 3 C 2.404978 1.341207 0.000000 4 C 2.602955 2.404973 1.514202 0.000000 5 C 2.537849 2.874546 2.488068 1.555000 0.000000 6 C 1.555002 2.488128 2.874667 2.537854 1.545421 7 H 1.107147 2.187504 3.353117 3.709390 3.513603 8 H 2.245169 1.078590 2.162647 3.443834 3.879837 9 H 3.443840 2.162651 1.078591 2.245173 3.317361 10 H 3.709391 3.353118 2.187511 1.107147 2.214472 11 H 3.299462 3.879704 3.453547 2.195673 1.103173 12 H 2.185035 2.780603 3.291680 3.285834 2.189689 13 H 2.195667 3.453580 3.879702 3.299270 2.194948 14 H 3.285624 3.291253 2.780333 2.185015 1.104330 15 C 2.543768 2.873622 2.483550 1.554187 2.482114 16 O 3.490759 3.420169 2.931920 2.483342 3.791691 17 C 3.358971 3.241045 3.240936 3.358887 4.548232 18 C 1.554195 2.483557 2.873572 2.543770 2.927246 19 H 3.366948 3.914272 3.466591 2.218978 2.790460 20 H 3.465604 2.879646 2.879510 3.465494 4.736600 21 H 4.336315 4.320757 4.320653 4.336240 5.522631 22 H 2.218970 3.466587 3.914249 3.366991 3.405067 23 O 2.483403 2.931955 3.420049 3.490703 4.236767 6 7 8 9 10 6 C 0.000000 7 H 2.214473 0.000000 8 H 3.317415 2.457076 0.000000 9 H 3.879998 4.318814 2.619800 0.000000 10 H 3.513611 4.815220 4.318816 2.457087 0.000000 11 H 2.194952 4.213776 4.912732 4.246252 2.556433 12 H 1.104328 2.525669 3.355779 4.162125 4.185664 13 H 1.103178 2.556539 4.246341 4.912771 4.213564 14 H 2.189681 4.185422 4.161592 3.355531 2.525760 15 C 2.927123 3.514812 3.868740 3.299283 2.202731 16 O 4.236698 4.338711 4.209345 3.414739 2.773243 17 C 4.548220 3.911116 3.731916 3.731709 3.910977 18 C 2.482052 2.202746 3.299307 3.868661 3.514807 19 H 3.404847 4.279527 4.935089 4.230926 2.540044 20 H 4.736645 3.991005 3.141298 3.141033 3.990828 21 H 5.522596 4.777530 4.739944 4.739736 4.777398 22 H 2.790376 2.540021 4.230923 4.935039 4.279569 23 O 3.791677 2.773357 3.414835 4.209154 4.338626 11 12 13 14 15 11 H 0.000000 12 H 2.916257 0.000000 13 H 2.329985 1.764891 0.000000 14 H 1.764894 2.313401 2.916422 0.000000 15 C 2.716560 3.942577 3.317762 3.455419 0.000000 16 O 4.079260 5.183363 4.693056 4.638739 1.444126 17 C 5.016360 5.401673 5.016110 5.401530 2.352769 18 C 3.318188 3.455376 2.716295 3.942576 1.557941 19 H 2.564222 4.474513 3.508914 3.784615 1.106385 20 H 5.395934 5.425830 5.395792 5.425569 2.924870 21 H 5.872716 6.417979 5.872419 6.417878 3.165882 22 H 3.509513 3.784441 2.563908 4.474665 2.249941 23 O 4.693434 4.638784 4.079070 5.183261 2.384837 16 17 18 19 20 16 O 0.000000 17 C 1.439472 0.000000 18 C 2.384848 2.352776 0.000000 19 H 2.019013 3.123279 2.249940 0.000000 20 H 2.082472 1.099045 2.924880 3.868619 0.000000 21 H 2.054375 1.098936 3.165884 3.686696 1.863776 22 H 3.126057 3.123266 1.106388 2.463598 3.868616 23 O 2.312013 1.439474 1.444123 3.126066 2.082472 21 22 23 21 H 0.000000 22 H 3.686670 0.000000 23 O 2.054374 2.019001 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0299914 1.1648572 1.0565240 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.7772809928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000577 0.000000 0.000712 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113818366763 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.62D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.70D-06 Max=5.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.14D-06 Max=9.82D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.95D-07 Max=1.95D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.32D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.00D-09 Max=3.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001197833 -0.000249321 -0.000124310 2 6 0.001129813 -0.000106838 0.000067050 3 6 0.001135664 0.000107048 0.000069629 4 6 -0.001195293 0.000250113 -0.000121165 5 6 -0.000771482 0.000109322 0.001076611 6 6 -0.000769609 -0.000109216 0.001082004 7 1 -0.000165123 -0.000002809 -0.000011546 8 1 0.000398212 0.000115784 -0.000147865 9 1 0.000399501 -0.000116396 -0.000148138 10 1 -0.000164876 0.000002853 -0.000011210 11 1 0.000052770 -0.000008526 0.000153643 12 1 -0.000151227 0.000028259 0.000170884 13 1 0.000053891 0.000008120 0.000155007 14 1 -0.000150418 -0.000027479 0.000169632 15 6 -0.000224154 -0.000017811 -0.000975267 16 8 0.000232707 0.000047023 -0.000500139 17 6 0.001106567 -0.000000561 0.000533541 18 6 -0.000225598 0.000019389 -0.000977838 19 1 -0.000011215 0.000005877 -0.000073365 20 1 0.000228957 0.000000050 0.000010233 21 1 0.000066227 -0.000000075 0.000173124 22 1 -0.000011557 -0.000005516 -0.000073640 23 8 0.000234075 -0.000049291 -0.000496875 ------------------------------------------------------------------- Cartesian Forces: Max 0.001197833 RMS 0.000450234 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000142 at pt 22 Maximum DWI gradient std dev = 0.031971633 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25504 NET REACTION COORDINATE UP TO THIS POINT = 4.62943 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.768413 -1.302356 0.094170 2 6 0 0.650881 -0.670782 1.465487 3 6 0 0.650749 0.670521 1.465641 4 6 0 0.768212 1.302424 0.094470 5 6 0 2.079092 0.773411 -0.552111 6 6 0 2.079162 -0.772984 -0.552389 7 1 0 0.752396 -2.408444 0.139768 8 1 0 0.574064 -1.309768 2.330760 9 1 0 0.573800 1.309296 2.331060 10 1 0 0.752006 2.408500 0.140312 11 1 0 2.186337 1.165743 -1.577209 12 1 0 2.945647 -1.155747 0.015539 13 1 0 2.186298 -1.164933 -1.577649 14 1 0 2.945461 1.156044 0.016082 15 6 0 -0.390374 0.779023 -0.797959 16 8 0 -1.679497 1.154886 -0.267765 17 6 0 -2.301007 -0.000153 0.325915 18 6 0 -0.390291 -0.778941 -0.798097 19 1 0 -0.374277 1.232840 -1.806736 20 1 0 -2.118627 -0.000210 1.410064 21 1 0 -3.354890 -0.000201 0.014343 22 1 0 -0.374198 -1.232580 -1.806955 23 8 0 -1.679348 -1.155041 -0.267905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514334 0.000000 3 C 2.405623 1.341304 0.000000 4 C 2.604780 2.405618 1.514335 0.000000 5 C 2.538576 2.862897 2.474283 1.554455 0.000000 6 C 1.554457 2.474319 2.862957 2.538570 1.546396 7 H 1.107144 2.187991 3.353849 3.711179 3.516109 8 H 2.245031 1.078379 2.162373 3.444159 3.862084 9 H 3.444166 2.162376 1.078380 2.245034 3.296324 10 H 3.711179 3.353848 2.187995 1.107144 2.216782 11 H 3.300838 3.871492 3.444157 2.196422 1.102838 12 H 2.183580 2.757442 3.271790 3.284823 2.189702 13 H 2.196419 3.444178 3.871488 3.300727 2.195540 14 H 3.284717 3.271569 2.757292 2.183572 1.104467 15 C 2.543781 2.882591 2.493912 1.553287 2.481680 16 O 3.487306 3.430436 2.944377 2.478762 3.788584 17 C 3.342272 3.234504 3.234447 3.342212 4.533718 18 C 1.553287 2.493903 2.882571 2.543794 2.927142 19 H 3.368443 3.922011 3.474958 2.219168 2.793596 20 H 3.429601 2.850073 2.849984 3.429501 4.697815 21 H 4.324767 4.312969 4.312919 4.324722 5.517926 22 H 2.219168 3.474950 3.922014 3.368496 3.408411 23 O 2.478777 2.944337 3.430337 3.487262 4.233860 6 7 8 9 10 6 C 0.000000 7 H 2.216781 0.000000 8 H 3.296363 2.457507 0.000000 9 H 3.862161 4.319173 2.619064 0.000000 10 H 3.516109 4.816944 4.319171 2.457516 0.000000 11 H 2.195543 4.216517 4.898959 4.230301 2.559615 12 H 1.104466 2.528840 3.317887 4.130827 4.187062 13 H 1.102841 2.559671 4.230358 4.898975 4.216397 14 H 2.189699 4.186933 4.130555 3.317738 2.528898 15 C 2.927053 3.513574 3.883564 3.316863 2.200132 16 O 4.233818 4.333303 4.231476 3.443122 2.765915 17 C 4.533715 3.893301 3.741729 3.741628 3.893192 18 C 2.481655 2.200138 3.316852 3.883533 3.513579 19 H 3.408238 4.279863 4.948038 4.245710 2.538047 20 H 4.697854 3.956769 3.132604 3.132444 3.956600 21 H 5.517907 4.762895 4.745254 4.745162 4.762803 22 H 2.793589 2.538031 4.245686 4.948030 4.279912 23 O 3.788575 2.765971 3.443090 4.231342 4.333237 11 12 13 14 15 11 H 0.000000 12 H 2.915942 0.000000 13 H 2.330677 1.764920 0.000000 14 H 1.764919 2.311791 2.916031 0.000000 15 C 2.719599 3.941338 3.320559 3.454360 0.000000 16 O 4.081597 5.177958 4.694861 4.633661 1.443682 17 C 5.011731 5.381367 5.011604 5.381284 2.349623 18 C 3.320817 3.454341 2.719467 3.941358 1.557964 19 H 2.571756 4.477492 3.515443 3.788037 1.106273 20 H 5.368050 5.378367 5.367996 5.378206 2.910228 21 H 5.881977 6.405627 5.881819 6.405570 3.171022 22 H 3.515832 3.787976 2.571633 4.477625 2.250529 23 O 4.695086 4.633672 4.081512 5.177897 2.383907 16 17 18 19 20 16 O 0.000000 17 C 1.439738 0.000000 18 C 2.383903 2.349627 0.000000 19 H 2.019432 3.127421 2.250528 0.000000 20 H 2.083792 1.099382 2.910247 3.861472 0.000000 21 H 2.054446 1.098974 3.171015 3.704156 1.864506 22 H 3.126164 3.127395 1.106274 2.465420 3.861473 23 O 2.309927 1.439739 1.443683 3.126210 2.083790 21 22 23 21 H 0.000000 22 H 3.704107 0.000000 23 O 2.054449 2.019431 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0281967 1.1668829 1.0586395 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8791048063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000817 0.000000 0.001001 Rot= 1.000000 0.000000 -0.000156 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114007574749 A.U. after 11 cycles NFock= 10 Conv=0.44D-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=9.16D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.55D-05 Max=4.61D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.65D-06 Max=5.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.13D-06 Max=9.95D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.94D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.24D-08 Max=3.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.91D-09 Max=3.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000135412 0.000001861 0.000035808 2 6 0.000106902 -0.000052423 0.000077057 3 6 0.000108264 0.000052228 0.000077521 4 6 -0.000135301 -0.000001857 0.000036649 5 6 -0.000031132 0.000020734 0.000181798 6 6 -0.000029652 -0.000021458 0.000184580 7 1 -0.000016454 0.000010287 0.000003614 8 1 0.000052599 0.000053062 -0.000092007 9 1 0.000052948 -0.000053600 -0.000092573 10 1 -0.000016389 -0.000010253 0.000003733 11 1 0.000009938 -0.000005741 0.000041804 12 1 -0.000027540 0.000005390 0.000016711 13 1 0.000010425 0.000005608 0.000042890 14 1 -0.000026881 -0.000004872 0.000016379 15 6 -0.000050067 0.000007118 -0.000130483 16 8 -0.000304480 -0.000195886 -0.000399527 17 6 0.000461992 -0.000000049 0.000511520 18 6 -0.000049756 -0.000006057 -0.000131115 19 1 0.000007206 0.000000626 -0.000007850 20 1 0.000123032 0.000000035 -0.000157021 21 1 0.000186115 -0.000000032 0.000188104 22 1 0.000007220 -0.000000484 -0.000007955 23 8 -0.000303577 0.000195763 -0.000399637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511520 RMS 0.000141934 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000230 at pt 15 Maximum DWI gradient std dev = 0.086992952 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24032 NET REACTION COORDINATE UP TO THIS POINT = 4.86975 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765602 -1.302340 0.094090 2 6 0 0.649388 -0.670809 1.465548 3 6 0 0.649284 0.670545 1.465701 4 6 0 0.765414 1.302411 0.094390 5 6 0 2.078374 0.773481 -0.548170 6 6 0 2.078474 -0.773070 -0.548370 7 1 0 0.748941 -2.408411 0.139712 8 1 0 0.575998 -1.309804 2.330873 9 1 0 0.575795 1.309330 2.331173 10 1 0 0.748588 2.408468 0.140268 11 1 0 2.189026 1.165739 -1.572840 12 1 0 2.943021 -1.155702 0.022564 13 1 0 2.189145 -1.165046 -1.573146 14 1 0 2.942853 1.156077 0.022891 15 6 0 -0.390689 0.779368 -0.801468 16 8 0 -1.683357 1.152279 -0.276921 17 6 0 -2.285268 -0.000165 0.342712 18 6 0 -0.390595 -0.779260 -0.801623 19 1 0 -0.372255 1.233702 -1.809809 20 1 0 -2.064489 -0.000235 1.420036 21 1 0 -3.349377 -0.000215 0.068359 22 1 0 -0.372144 -1.233389 -1.810056 23 8 0 -1.683199 -1.152433 -0.277098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514343 0.000000 3 C 2.405645 1.341355 0.000000 4 C 2.604751 2.405646 1.514343 0.000000 5 C 2.538681 2.860600 2.471553 1.554514 0.000000 6 C 1.554514 2.471560 2.860611 2.538678 1.546551 7 H 1.107136 2.187924 3.353826 3.711135 3.516392 8 H 2.244817 1.078187 2.162331 3.444038 3.858250 9 H 3.444037 2.162331 1.078187 2.244817 3.291731 10 H 3.711135 3.353827 2.187924 1.107136 2.217084 11 H 3.300940 3.869779 3.442202 2.196589 1.102750 12 H 2.183522 2.752830 3.267882 3.284729 2.189771 13 H 2.196588 3.442206 3.869776 3.300913 2.195617 14 H 3.284708 3.267836 2.752799 2.183521 1.104452 15 C 2.544119 2.885157 2.496686 1.553290 2.482028 16 O 3.487149 3.435339 2.951274 2.481309 3.790473 17 C 3.326452 3.212900 3.212872 3.326414 4.520350 18 C 1.553289 2.496676 2.885142 2.544120 2.927636 19 H 3.369133 3.924140 3.477018 2.219231 2.794480 20 H 3.385709 2.795866 2.795817 3.385642 4.651428 21 H 4.316161 4.288584 4.288563 4.316135 5.517173 22 H 2.219232 3.477010 3.924139 3.369159 3.409534 23 O 2.481306 2.951227 3.435269 3.487115 4.234626 6 7 8 9 10 6 C 0.000000 7 H 2.217083 0.000000 8 H 3.291741 2.457240 0.000000 9 H 3.858264 4.319036 2.619134 0.000000 10 H 3.516391 4.816879 4.319037 2.457240 0.000000 11 H 2.195618 4.216779 4.895829 4.226636 2.560073 12 H 1.104452 2.529227 3.309808 4.124296 4.187207 13 H 1.102751 2.560083 4.226649 4.895830 4.216752 14 H 2.189771 4.187179 4.124239 3.309776 2.529241 15 C 2.927607 3.513760 3.887246 3.320902 2.199723 16 O 4.234623 4.332225 4.238765 3.454069 2.768829 17 C 4.520360 3.879082 3.722201 3.722154 3.879017 18 C 2.482031 2.199725 3.320890 3.887226 3.513759 19 H 3.409462 4.280502 4.951146 4.248794 2.537551 20 H 4.651455 3.918409 3.084925 3.084838 3.918297 21 H 5.517176 4.754020 4.716202 4.716165 4.753971 22 H 2.794507 2.537538 4.248776 4.951140 4.280529 23 O 3.790474 2.768847 3.454019 4.238680 4.332181 11 12 13 14 15 11 H 0.000000 12 H 2.915975 0.000000 13 H 2.330785 1.764854 0.000000 14 H 1.764853 2.311779 2.915995 0.000000 15 C 2.720151 3.941718 3.321412 3.454559 0.000000 16 O 4.083496 5.178788 4.695367 4.635917 1.444024 17 C 5.004795 5.364025 5.004781 5.363994 2.346540 18 C 3.321481 3.454561 2.720136 3.941729 1.558628 19 H 2.573117 4.478604 3.517210 3.788767 1.106124 20 H 5.330026 5.325709 5.330040 5.325649 2.888679 21 H 5.892952 6.397774 5.892927 6.397753 3.180910 22 H 3.517339 3.788779 2.573129 4.478666 2.251396 23 O 4.695422 4.635916 4.083497 5.178762 2.382730 16 17 18 19 20 16 O 0.000000 17 C 1.440267 0.000000 18 C 2.382727 2.346546 0.000000 19 H 2.018753 3.132953 2.251397 0.000000 20 H 2.086435 1.099714 2.888697 3.849435 0.000000 21 H 2.055014 1.098908 3.180907 3.730056 1.864932 22 H 3.124292 3.132937 1.106124 2.467091 3.849441 23 O 2.304712 1.440269 1.444026 3.124326 2.086434 21 22 23 21 H 0.000000 22 H 3.730024 0.000000 23 O 2.055017 2.018757 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0267786 1.1684718 1.0611051 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9858779788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_PM6_ENDO_IRC.chk" B after Tr= 0.000700 0.000000 0.000953 Rot= 1.000000 0.000001 -0.000211 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114056204626 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.89D-04 Max=2.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.62D-06 Max=5.00D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.12D-06 Max=1.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.89D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.11D-08 Max=3.27D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.77D-09 Max=3.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015011 -0.000001354 -0.000009843 2 6 -0.000017540 -0.000007943 -0.000003271 3 6 -0.000017387 0.000008199 -0.000003304 4 6 -0.000014965 0.000001425 -0.000009882 5 6 0.000000628 0.000001469 0.000022753 6 6 0.000000735 -0.000001818 0.000023137 7 1 -0.000000691 0.000000635 -0.000000567 8 1 -0.000001904 0.000000829 -0.000002605 9 1 -0.000001870 -0.000000839 -0.000002658 10 1 -0.000000668 -0.000000611 -0.000000581 11 1 0.000001004 -0.000000849 0.000005046 12 1 -0.000003763 0.000000785 0.000001746 13 1 0.000001022 0.000000855 0.000005327 14 1 -0.000003550 -0.000000693 0.000001784 15 6 -0.000032613 0.000007895 -0.000037073 16 8 -0.000127422 -0.000216952 0.000142376 17 6 0.000055417 -0.000000344 0.000041446 18 6 -0.000032543 -0.000007782 -0.000037203 19 1 0.000004113 -0.000003640 -0.000000934 20 1 -0.000054647 -0.000000019 -0.000373191 21 1 0.000385117 -0.000000049 0.000096714 22 1 0.000004162 0.000003678 -0.000000936 23 8 -0.000127625 0.000217122 0.000141718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385117 RMS 0.000083359 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000825 at pt 19 Maximum DWI gradient std dev = 0.421174529 at pt 139 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25112 NET REACTION COORDINATE UP TO THIS POINT = 5.12087 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000364 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.006154 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.10790 -5.12087 2 -0.10785 -4.86975 3 -0.10766 -4.62943 4 -0.10711 -4.37440 5 -0.10600 -4.12125 6 -0.10387 -3.86605 7 -0.10034 -3.60889 8 -0.09537 -3.35127 9 -0.08913 -3.09353 10 -0.08182 -2.83575 11 -0.07367 -2.57795 12 -0.06489 -2.32015 13 -0.05569 -2.06235 14 -0.04626 -1.80455 15 -0.03680 -1.54676 16 -0.02758 -1.28898 17 -0.01889 -1.03120 18 -0.01117 -0.77341 19 -0.00505 -0.51562 20 -0.00122 -0.25784 21 0.00000 0.00000 22 -0.00096 0.25774 23 -0.00328 0.51544 24 -0.00630 0.77317 25 -0.00961 1.03091 26 -0.01298 1.28866 27 -0.01626 1.54642 28 -0.01940 1.80420 29 -0.02234 2.06199 30 -0.02507 2.31979 31 -0.02760 2.57759 32 -0.02990 2.83540 33 -0.03201 3.09322 34 -0.03392 3.35103 35 -0.03565 3.60884 36 -0.03720 3.86666 37 -0.03860 4.12446 38 -0.03985 4.38227 39 -0.04098 4.64007 40 -0.04198 4.89786 41 -0.04288 5.15565 42 -0.04368 5.41344 43 -0.04440 5.67123 44 -0.04505 5.92902 45 -0.04562 6.18681 46 -0.04614 6.44461 47 -0.04661 6.70242 48 -0.04703 6.96024 49 -0.04741 7.21806 50 -0.04775 7.47589 51 -0.04806 7.73372 52 -0.04833 7.99156 53 -0.04858 8.24939 54 -0.04880 8.50723 55 -0.04899 8.76506 56 -0.04916 9.02290 57 -0.04931 9.28074 58 -0.04945 9.53858 59 -0.04956 9.79642 60 -0.04966 10.05427 61 -0.04975 10.31211 62 -0.04983 10.56995 63 -0.04989 10.82779 64 -0.04994 11.08564 65 -0.04999 11.34348 66 -0.05003 11.60130 -------------------------------------------------------------------------- Total number of points: 65 Total number of gradient calculations: 66 Total number of Hessian calculations: 66 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765602 -1.302340 0.094090 2 6 0 0.649388 -0.670809 1.465548 3 6 0 0.649284 0.670545 1.465701 4 6 0 0.765414 1.302411 0.094390 5 6 0 2.078374 0.773481 -0.548170 6 6 0 2.078474 -0.773070 -0.548370 7 1 0 0.748941 -2.408411 0.139712 8 1 0 0.575998 -1.309804 2.330873 9 1 0 0.575795 1.309330 2.331173 10 1 0 0.748588 2.408468 0.140268 11 1 0 2.189026 1.165739 -1.572840 12 1 0 2.943021 -1.155702 0.022564 13 1 0 2.189145 -1.165046 -1.573146 14 1 0 2.942853 1.156077 0.022891 15 6 0 -0.390689 0.779368 -0.801468 16 8 0 -1.683357 1.152279 -0.276921 17 6 0 -2.285268 -0.000165 0.342712 18 6 0 -0.390595 -0.779260 -0.801623 19 1 0 -0.372255 1.233702 -1.809809 20 1 0 -2.064489 -0.000235 1.420036 21 1 0 -3.349377 -0.000215 0.068359 22 1 0 -0.372144 -1.233389 -1.810056 23 8 0 -1.683199 -1.152433 -0.277098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514343 0.000000 3 C 2.405645 1.341355 0.000000 4 C 2.604751 2.405646 1.514343 0.000000 5 C 2.538681 2.860600 2.471553 1.554514 0.000000 6 C 1.554514 2.471560 2.860611 2.538678 1.546551 7 H 1.107136 2.187924 3.353826 3.711135 3.516392 8 H 2.244817 1.078187 2.162331 3.444038 3.858250 9 H 3.444037 2.162331 1.078187 2.244817 3.291731 10 H 3.711135 3.353827 2.187924 1.107136 2.217084 11 H 3.300940 3.869779 3.442202 2.196589 1.102750 12 H 2.183522 2.752830 3.267882 3.284729 2.189771 13 H 2.196588 3.442206 3.869776 3.300913 2.195617 14 H 3.284708 3.267836 2.752799 2.183521 1.104452 15 C 2.544119 2.885157 2.496686 1.553290 2.482028 16 O 3.487149 3.435339 2.951274 2.481309 3.790473 17 C 3.326452 3.212900 3.212872 3.326414 4.520350 18 C 1.553289 2.496676 2.885142 2.544120 2.927636 19 H 3.369133 3.924140 3.477018 2.219231 2.794480 20 H 3.385709 2.795866 2.795817 3.385642 4.651428 21 H 4.316161 4.288584 4.288563 4.316135 5.517173 22 H 2.219232 3.477010 3.924139 3.369159 3.409534 23 O 2.481306 2.951227 3.435269 3.487115 4.234626 6 7 8 9 10 6 C 0.000000 7 H 2.217083 0.000000 8 H 3.291741 2.457240 0.000000 9 H 3.858264 4.319036 2.619134 0.000000 10 H 3.516391 4.816879 4.319037 2.457240 0.000000 11 H 2.195618 4.216779 4.895829 4.226636 2.560073 12 H 1.104452 2.529227 3.309808 4.124296 4.187207 13 H 1.102751 2.560083 4.226649 4.895830 4.216752 14 H 2.189771 4.187179 4.124239 3.309776 2.529241 15 C 2.927607 3.513760 3.887246 3.320902 2.199723 16 O 4.234623 4.332225 4.238765 3.454069 2.768829 17 C 4.520360 3.879082 3.722201 3.722154 3.879017 18 C 2.482031 2.199725 3.320890 3.887226 3.513759 19 H 3.409462 4.280502 4.951146 4.248794 2.537551 20 H 4.651455 3.918409 3.084925 3.084838 3.918297 21 H 5.517176 4.754020 4.716202 4.716165 4.753971 22 H 2.794507 2.537538 4.248776 4.951140 4.280529 23 O 3.790474 2.768847 3.454019 4.238680 4.332181 11 12 13 14 15 11 H 0.000000 12 H 2.915975 0.000000 13 H 2.330785 1.764854 0.000000 14 H 1.764853 2.311779 2.915995 0.000000 15 C 2.720151 3.941718 3.321412 3.454559 0.000000 16 O 4.083496 5.178788 4.695367 4.635917 1.444024 17 C 5.004795 5.364025 5.004781 5.363994 2.346540 18 C 3.321481 3.454561 2.720136 3.941729 1.558628 19 H 2.573117 4.478604 3.517210 3.788767 1.106124 20 H 5.330026 5.325709 5.330040 5.325649 2.888679 21 H 5.892952 6.397774 5.892927 6.397753 3.180910 22 H 3.517339 3.788779 2.573129 4.478666 2.251396 23 O 4.695422 4.635916 4.083497 5.178762 2.382730 16 17 18 19 20 16 O 0.000000 17 C 1.440267 0.000000 18 C 2.382727 2.346546 0.000000 19 H 2.018753 3.132953 2.251397 0.000000 20 H 2.086435 1.099714 2.888697 3.849435 0.000000 21 H 2.055014 1.098908 3.180907 3.730056 1.864932 22 H 3.124292 3.132937 1.106124 2.467091 3.849441 23 O 2.304712 1.440269 1.444026 3.124326 2.086434 21 22 23 21 H 0.000000 22 H 3.730024 0.000000 23 O 2.055017 2.018757 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0267786 1.1684718 1.0611051 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16086 -1.10565 -1.04402 -0.96513 -0.96060 Alpha occ. eigenvalues -- -0.95214 -0.85726 -0.80243 -0.77610 -0.76452 Alpha occ. eigenvalues -- -0.66408 -0.63919 -0.63754 -0.61710 -0.58681 Alpha occ. eigenvalues -- -0.55831 -0.53879 -0.51919 -0.51495 -0.50929 Alpha occ. eigenvalues -- -0.48823 -0.48545 -0.47211 -0.46955 -0.44220 Alpha occ. eigenvalues -- -0.41846 -0.41592 -0.38061 -0.37890 -0.35036 Alpha virt. eigenvalues -- 0.03704 0.06154 0.08177 0.11361 0.12288 Alpha virt. eigenvalues -- 0.12601 0.13296 0.13586 0.14174 0.14838 Alpha virt. eigenvalues -- 0.15502 0.16502 0.17156 0.19036 0.19105 Alpha virt. eigenvalues -- 0.19564 0.20016 0.20334 0.20883 0.20983 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22496 0.22707 0.22744 Alpha virt. eigenvalues -- 0.23015 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.122496 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.159076 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.159084 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.122495 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.271161 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.271161 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858974 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854599 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854599 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858974 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867850 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858614 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.867850 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858613 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.899102 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.483937 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.773274 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.899101 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862713 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.883920 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.865753 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.862714 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.483940 Mulliken charges: 1 1 C -0.122496 2 C -0.159076 3 C -0.159084 4 C -0.122495 5 C -0.271161 6 C -0.271161 7 H 0.141026 8 H 0.145401 9 H 0.145401 10 H 0.141026 11 H 0.132150 12 H 0.141386 13 H 0.132150 14 H 0.141387 15 C 0.100898 16 O -0.483937 17 C 0.226726 18 C 0.100899 19 H 0.137287 20 H 0.116080 21 H 0.134247 22 H 0.137286 23 O -0.483940 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018530 2 C -0.013676 3 C -0.013683 4 C 0.018531 5 C 0.002376 6 C 0.002376 15 C 0.238185 16 O -0.483937 17 C 0.477053 18 C 0.238185 23 O -0.483940 APT charges: 1 1 C -0.122496 2 C -0.159076 3 C -0.159084 4 C -0.122495 5 C -0.271161 6 C -0.271161 7 H 0.141026 8 H 0.145401 9 H 0.145401 10 H 0.141026 11 H 0.132150 12 H 0.141386 13 H 0.132150 14 H 0.141387 15 C 0.100898 16 O -0.483937 17 C 0.226726 18 C 0.100899 19 H 0.137287 20 H 0.116080 21 H 0.134247 22 H 0.137286 23 O -0.483940 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.018530 2 C -0.013676 3 C -0.013683 4 C 0.018531 5 C 0.002376 6 C 0.002376 15 C 0.238185 16 O -0.483937 17 C 0.477053 18 C 0.238185 23 O -0.483940 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2723 Y= 0.0002 Z= -0.0537 Tot= 2.2729 N-N= 3.879858779788D+02 E-N=-6.995740374489D+02 KE=-3.767435907662D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 46.561 -0.001 61.819 -5.063 0.002 43.104 This type of calculation cannot be archived. THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY Job cpu time: 0 days 1 hours 45 minutes 51.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 13 20:18:25 2017.