Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11672. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Oct-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=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=1,131=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=1,131=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 O 1.74914 -1.16428 -0.24397 C 0.62251 0.69977 -0.95578 H 0.29538 1.41451 -1.68652 C 0.6225 -0.69958 -0.95596 H 0.29523 -1.4142 -1.68674 O 1.74924 1.16423 -0.24372 C 2.40397 -0.0001 0.32814 H 2.23766 -0.00022 1.41333 H 3.44952 -0.00011 -0.00439 C -0.60028 0.70384 1.45257 H -0.13844 1.24916 2.27035 C -0.99041 1.35666 0.29104 H -0.83596 2.43004 0.18904 C -0.60039 -0.70412 1.45246 H -0.1386 -1.24962 2.27015 C -0.99068 -1.3567 0.29089 H -0.83631 -2.43007 0.18866 C -2.08098 0.77141 -0.57417 H -2.0185 1.15723 -1.60847 H -3.05448 1.13704 -0.18228 C -2.0811 -0.77115 -0.57427 H -2.01866 -1.15683 -1.60863 H -3.05467 -1.13669 -0.18246 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= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. 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 8 0 1.749135 -1.164276 -0.243968 2 6 0 0.622509 0.699765 -0.955775 3 1 0 0.295383 1.414511 -1.686515 4 6 0 0.622501 -0.699579 -0.955959 5 1 0 0.295225 -1.414195 -1.686741 6 8 0 1.749235 1.164233 -0.243723 7 6 0 2.403966 -0.000102 0.328138 8 1 0 2.237663 -0.000219 1.413326 9 1 0 3.449515 -0.000113 -0.004386 10 6 0 -0.600275 0.703840 1.452566 11 1 0 -0.138443 1.249158 2.270346 12 6 0 -0.990410 1.356655 0.291040 13 1 0 -0.835961 2.430041 0.189040 14 6 0 -0.600388 -0.704116 1.452460 15 1 0 -0.138600 -1.249615 2.270149 16 6 0 -0.990679 -1.356702 0.290886 17 1 0 -0.836310 -2.430070 0.188660 18 6 0 -2.080978 0.771409 -0.574167 19 1 0 -2.018499 1.157226 -1.608472 20 1 0 -3.054478 1.137044 -0.182279 21 6 0 -2.081102 -0.771154 -0.574273 22 1 0 -2.018657 -1.156834 -1.608632 23 1 0 -3.054672 -1.136688 -0.182457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.291420 0.000000 3 H 3.293096 1.073245 0.000000 4 C 1.411446 1.399344 2.260552 0.000000 5 H 2.063470 2.260587 2.828706 1.073232 0.000000 6 O 2.328509 1.411474 2.063486 2.291420 3.293135 7 C 1.453069 2.304742 3.241308 2.304732 3.241325 8 H 2.083341 2.951498 3.922107 2.951502 3.922092 9 H 2.074600 3.063810 3.844381 3.063781 3.844410 10 C 3.447871 2.700986 3.340821 3.043971 3.891432 11 H 3.963507 3.359872 3.984005 3.845212 4.789578 12 C 3.761174 2.141859 2.359520 2.895615 3.638968 13 H 4.448520 2.536058 2.414321 3.637672 4.424510 14 C 2.934259 3.044003 3.891549 2.701104 3.340796 15 H 3.145093 3.845251 4.789687 3.359998 3.984002 16 C 2.798156 2.895789 3.639188 2.142144 2.359632 17 H 2.911001 3.637822 4.424682 2.536313 2.414436 18 C 4.304146 2.731227 2.701479 3.101350 3.414825 19 H 4.631016 2.758660 2.329450 3.293688 3.460007 20 H 5.326779 3.782822 3.682565 4.182337 4.471324 21 C 3.864500 3.101396 3.414952 2.731351 2.701484 22 H 4.007321 3.293773 3.460153 2.758764 2.329460 23 H 4.804280 4.182373 4.471429 3.782984 3.682620 6 7 8 9 10 6 O 0.000000 7 C 1.453057 0.000000 8 H 2.083344 1.097857 0.000000 9 H 2.074593 1.097153 1.865072 0.000000 10 C 2.934204 3.284104 2.924232 4.361084 0.000000 11 H 3.145009 3.434627 2.818032 4.428152 1.086013 12 C 2.797973 3.655674 3.677103 4.651992 1.388350 13 H 2.910806 4.052415 4.105144 4.930352 2.152165 14 C 3.447969 3.284186 2.924301 4.361162 1.407956 15 H 3.963601 3.434724 2.818113 4.428243 2.167388 16 C 3.761389 3.655867 3.677242 4.652187 2.397446 17 H 4.448709 4.052603 4.105276 4.930543 3.387412 18 C 3.864458 4.639408 4.816243 5.613043 2.510915 19 H 4.007294 4.964682 5.346574 5.814783 3.403949 20 H 4.804183 5.598950 5.643233 6.605051 2.980519 21 C 4.304238 4.639472 4.816287 5.613110 2.911448 22 H 4.631127 4.964746 5.346611 5.814853 3.852901 23 H 5.326867 5.599041 5.643305 6.605147 3.476335 11 12 13 14 15 11 H 0.000000 12 C 2.157558 0.000000 13 H 2.492559 1.089227 0.000000 14 C 2.167397 2.397455 3.387427 0.000000 15 H 2.498773 3.381582 4.284530 1.086017 0.000000 16 C 3.381579 2.713357 3.791271 1.388326 2.157542 17 H 4.284525 3.791242 4.860111 2.152154 2.492563 18 C 3.477491 1.510111 2.209890 2.911449 3.993433 19 H 4.311414 2.169075 2.499901 3.852913 4.936659 20 H 3.811981 2.128999 2.594521 3.476320 4.495875 21 C 3.993425 2.542823 3.518618 2.510907 3.477496 22 H 4.936646 3.314162 4.182830 3.403928 4.311399 23 H 4.495875 3.271412 4.216900 2.980534 3.812021 16 17 18 19 20 16 C 0.000000 17 H 1.089219 0.000000 18 C 2.542818 3.518604 0.000000 19 H 3.314183 4.182816 1.105688 0.000000 20 H 3.271379 4.216891 1.111291 1.762863 0.000000 21 C 1.510096 2.209881 1.542563 2.189095 2.177691 22 H 2.169068 2.499867 2.189092 2.314060 2.892972 23 H 2.128973 2.594551 2.177694 2.892960 2.273732 21 22 23 21 C 0.000000 22 H 1.105688 0.000000 23 H 1.111294 1.762869 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): 1.9533615 1.0814485 0.9943023 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 382.1424820988 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) = -0.615377119908E-02 A.U. after 16 cycles NFock= 15 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=3.56D-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=8.13D-06 Max=8.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.13D-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 -- -1.16556 -1.08677 -1.05741 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78771 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62155 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42391 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01787 0.06114 0.08347 0.08935 Alpha virt. eigenvalues -- 0.11346 0.14397 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17375 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.425871 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.993849 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.825337 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.993864 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.825331 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.425899 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.786552 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.873671 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871907 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.174491 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856686 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.096625 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.867941 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.174439 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.856690 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.096683 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.867938 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.264562 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.870735 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857823 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.264547 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.870735 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857823 Mulliken charges: 1 1 O -0.425871 2 C 0.006151 3 H 0.174663 4 C 0.006136 5 H 0.174669 6 O -0.425899 7 C 0.213448 8 H 0.126329 9 H 0.128093 10 C -0.174491 11 H 0.143314 12 C -0.096625 13 H 0.132059 14 C -0.174439 15 H 0.143310 16 C -0.096683 17 H 0.132062 18 C -0.264562 19 H 0.129265 20 H 0.142177 21 C -0.264547 22 H 0.129265 23 H 0.142177 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.425871 2 C 0.180814 4 C 0.180805 6 O -0.425899 7 C 0.467870 10 C -0.031177 12 C 0.035434 14 C -0.031129 16 C 0.035379 18 C 0.006880 21 C 0.006895 APT charges: 1 1 O -0.425871 2 C 0.006151 3 H 0.174663 4 C 0.006136 5 H 0.174669 6 O -0.425899 7 C 0.213448 8 H 0.126329 9 H 0.128093 10 C -0.174491 11 H 0.143314 12 C -0.096625 13 H 0.132059 14 C -0.174439 15 H 0.143310 16 C -0.096683 17 H 0.132062 18 C -0.264562 19 H 0.129265 20 H 0.142177 21 C -0.264547 22 H 0.129265 23 H 0.142177 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.425871 2 C 0.180814 4 C 0.180805 6 O -0.425899 7 C 0.467870 10 C -0.031177 12 C 0.035434 14 C -0.031129 16 C 0.035379 18 C 0.006880 21 C 0.006895 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1531 Y= 0.0001 Z= -0.8206 Tot= 1.4153 N-N= 3.821424820988D+02 E-N=-6.880775760558D+02 KE=-3.752893478023D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.130 0.001 83.072 -0.864 0.004 68.596 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000004369 0.000000221 0.000000682 2 6 -0.000001632 0.000022900 0.000002726 3 1 -0.000005255 0.000000510 0.000003287 4 6 -0.000003939 -0.000022133 0.000006635 5 1 -0.000007363 -0.000000347 0.000002340 6 8 -0.000000451 -0.000000790 -0.000001938 7 6 -0.000001006 -0.000000909 0.000002270 8 1 -0.000000060 -0.000000043 0.000000062 9 1 0.000000177 0.000000070 -0.000000111 10 6 0.000008849 -0.000019405 0.000009700 11 1 -0.000001549 0.000000036 0.000001047 12 6 -0.000002093 0.000005531 -0.000020711 13 1 -0.000001705 0.000000024 0.000001437 14 6 0.000013863 0.000024576 0.000017103 15 1 -0.000002197 -0.000000373 0.000001317 16 6 0.000000843 -0.000009207 -0.000029333 17 1 -0.000002134 -0.000001738 0.000001369 18 6 0.000000011 0.000000743 0.000003457 19 1 0.000002714 -0.000002206 0.000000529 20 1 -0.000000090 0.000002162 -0.000001641 21 6 -0.000003385 0.000000135 0.000001958 22 1 0.000002954 0.000001750 0.000000950 23 1 -0.000000922 -0.000001508 -0.000003135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029333 RMS 0.000007948 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 8 0 1.711221 -1.163864 -0.248745 2 6 0 0.571929 0.706800 -0.948409 3 1 0 0.272197 1.407723 -1.706387 4 6 0 0.571926 -0.706611 -0.948597 5 1 0 0.272037 -1.407406 -1.706611 6 8 0 1.711321 1.163825 -0.248499 7 6 0 2.365267 -0.000100 0.323574 8 1 0 2.199654 -0.000218 1.408892 9 1 0 3.410829 -0.000111 -0.009105 10 6 0 -0.636737 0.698216 1.451565 11 1 0 -0.186955 1.251719 2.270594 12 6 0 -1.015849 1.352732 0.274218 13 1 0 -0.872278 2.428977 0.184905 14 6 0 -0.636850 -0.698489 1.451459 15 1 0 -0.187112 -1.252171 2.270398 16 6 0 -1.016122 -1.352776 0.274068 17 1 0 -0.872622 -2.429002 0.184522 18 6 0 -2.119544 0.771522 -0.578265 19 1 0 -2.060177 1.156823 -1.613262 20 1 0 -3.090752 1.137903 -0.183212 21 6 0 -2.119668 -0.771263 -0.578371 22 1 0 -2.060334 -1.156428 -1.613422 23 1 0 -3.090947 -1.137544 -0.183392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.299326 0.000000 3 H 3.287639 1.075018 0.000000 4 C 1.413106 1.413411 2.265941 0.000000 5 H 2.062993 2.265981 2.815129 1.075003 0.000000 6 O 2.327689 1.413138 2.063008 2.299324 3.287683 7 C 1.452471 2.309482 3.237846 2.309470 3.237866 8 H 2.083362 2.950632 3.924582 2.950635 3.924569 9 H 2.073745 3.072681 3.835854 3.072647 3.835886 10 C 3.445475 2.687159 3.361877 3.032356 3.903023 11 H 3.973057 3.351839 4.006436 3.843716 4.806223 12 C 3.747487 2.105489 2.363235 2.873534 3.633276 13 H 4.446462 2.517147 2.435111 3.633519 4.427767 14 C 2.936103 3.032384 3.903138 2.687280 3.361852 15 H 3.155558 3.843752 4.806331 3.351970 4.006434 16 C 2.783419 2.873710 3.633500 2.105786 2.363351 17 H 2.909388 3.633664 4.427935 2.517401 2.435218 18 C 4.304540 2.717577 2.719896 3.092900 3.426448 19 H 4.633675 2.751824 2.347678 3.292739 3.467449 20 H 5.325539 3.766512 3.701660 4.171720 4.484160 21 C 3.865035 3.092943 3.426575 2.717706 2.719900 22 H 4.010863 3.292821 3.467595 2.751930 2.347685 23 H 4.802685 4.171753 4.484265 3.766680 3.701714 6 7 8 9 10 6 O 0.000000 7 C 1.452458 0.000000 8 H 2.083365 1.097881 0.000000 9 H 2.073737 1.097213 1.864849 0.000000 10 C 2.936050 3.282078 2.921428 4.359359 0.000000 11 H 3.155473 3.445544 2.829448 4.439387 1.086038 12 C 2.783231 3.642051 3.668435 4.637449 1.399380 13 H 2.909198 4.049857 4.103157 4.927790 2.157647 14 C 3.445574 3.282160 2.921497 4.359436 1.396705 15 H 3.973151 3.445641 2.829528 4.439478 2.162559 16 C 3.747706 3.642248 3.668576 4.637649 2.395203 17 H 4.446648 4.050040 4.103286 4.927977 3.382385 18 C 3.864994 4.639207 4.816621 5.612877 2.514815 19 H 4.010839 4.967329 5.349609 5.817536 3.410229 20 H 4.802587 5.596430 5.640790 6.602723 2.981277 21 C 4.304632 4.639271 4.816665 5.612944 2.911888 22 H 4.633786 4.967392 5.349644 5.817605 3.854928 23 H 5.325629 5.596523 5.640863 6.602819 3.473650 11 12 13 14 15 11 H 0.000000 12 C 2.163975 0.000000 13 H 2.491125 1.089446 0.000000 14 C 2.162568 2.395213 3.382401 0.000000 15 H 2.503890 3.384828 4.285976 1.086042 0.000000 16 C 3.384823 2.705508 3.785538 1.399353 2.163957 17 H 4.285970 3.785508 4.857979 2.157636 2.491131 18 C 3.475843 1.510852 2.210262 2.911888 3.993057 19 H 4.313039 2.166006 2.502575 3.854940 4.939073 20 H 3.803440 2.135560 2.593069 3.473633 4.490410 21 C 3.993048 2.540999 3.518538 2.514807 3.475849 22 H 4.939058 3.309080 4.183370 3.410207 4.313024 23 H 4.490411 3.273670 4.216421 2.981292 3.803483 16 17 18 19 20 16 C 0.000000 17 H 1.089437 0.000000 18 C 2.540994 3.518523 0.000000 19 H 3.309102 4.183355 1.105984 0.000000 20 H 3.273633 4.216413 1.110651 1.762806 0.000000 21 C 1.510835 2.210254 1.542785 2.189077 2.178088 22 H 2.165998 2.502540 2.189074 2.313251 2.893305 23 H 2.135531 2.593104 2.178091 2.893292 2.275447 21 22 23 21 C 0.000000 22 H 1.105985 0.000000 23 H 1.110654 1.762812 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): 1.9574971 1.0844372 0.9968061 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 382.3012683595 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.071441 0.000003 -0.007987 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) = -0.736926980363E-02 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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=7.62D-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 8 0.000028404 0.000484991 -0.000691362 2 6 -0.010707118 0.007317756 0.009124944 3 1 0.001148680 -0.000728492 -0.000904940 4 6 -0.010706689 -0.007317196 0.009125584 5 1 0.001146532 0.000728500 -0.000905987 6 8 0.000023835 -0.000485252 -0.000693450 7 6 -0.000660021 -0.000000620 -0.000318036 8 1 -0.000007866 -0.000000071 -0.000017468 9 1 -0.000062793 0.000000084 -0.000045431 10 6 0.001377243 -0.005115736 0.003347971 11 1 -0.000800926 0.000160896 0.000281668 12 6 0.010139384 -0.002747433 -0.011327310 13 1 0.000009939 -0.000075277 0.000066890 14 6 0.001382730 0.005120146 0.003356165 15 1 -0.000801597 -0.000161131 0.000281996 16 6 0.010139213 0.002743985 -0.011332734 17 1 0.000009843 0.000073576 0.000066606 18 6 -0.000692156 0.000110500 0.000141886 19 1 -0.000223378 -0.000031936 -0.000023974 20 1 0.000088186 0.000052267 0.000175837 21 6 -0.000695646 -0.000109441 0.000140433 22 1 -0.000223065 0.000031509 -0.000023544 23 1 0.000087265 -0.000051625 0.000174258 ------------------------------------------------------------------- Cartesian Forces: Max 0.011332734 RMS 0.003936155 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 = 0.000015331 at pt 45 Maximum DWI gradient std dev = 0.025397719 at pt 33 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 0.25789 # 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 8 0 1.711293 -1.163452 -0.249346 2 6 0 0.559481 0.714971 -0.937567 3 1 0 0.287591 1.399988 -1.721917 4 6 0 0.559476 -0.714782 -0.937754 5 1 0 0.287415 -1.399664 -1.722144 6 8 0 1.711390 1.163411 -0.249102 7 6 0 2.364464 -0.000100 0.323194 8 1 0 2.199546 -0.000218 1.408651 9 1 0 3.410010 -0.000110 -0.009734 10 6 0 -0.635187 0.692341 1.455337 11 1 0 -0.198055 1.254435 2.275146 12 6 0 -1.003905 1.349431 0.261125 13 1 0 -0.872471 2.428502 0.186021 14 6 0 -0.635295 -0.692613 1.455236 15 1 0 -0.198219 -1.254886 2.274955 16 6 0 -1.004177 -1.349476 0.260973 17 1 0 -0.872816 -2.428531 0.185635 18 6 0 -2.120412 0.771652 -0.578078 19 1 0 -2.063289 1.156288 -1.613795 20 1 0 -3.089729 1.138658 -0.180901 21 6 0 -2.120539 -0.771392 -0.578186 22 1 0 -2.063443 -1.155894 -1.613955 23 1 0 -3.089934 -1.138294 -0.181095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.308417 0.000000 3 H 3.281252 1.076280 0.000000 4 C 1.414882 1.429753 2.271803 0.000000 5 H 2.062125 2.271841 2.799652 1.076266 0.000000 6 O 2.326863 1.414912 2.062124 2.308410 3.281298 7 C 1.451834 2.314910 3.233594 2.314896 3.233624 8 H 2.083377 2.950602 3.926399 2.950602 3.926395 9 H 2.072780 3.081838 3.826401 3.081805 3.826448 10 C 3.443236 2.674647 3.383376 3.022268 3.914597 11 H 3.983070 3.344609 4.029088 3.843748 4.822681 12 C 3.734629 2.069681 2.367060 2.853497 3.627449 13 H 4.446067 2.499826 2.458417 3.632297 4.431849 14 C 2.938327 3.022298 3.914716 2.674766 3.383350 15 H 3.166495 3.843793 4.822795 3.344744 4.029094 16 C 2.769260 2.853675 3.627681 2.069974 2.367167 17 H 2.909854 3.632446 4.432027 2.500080 2.458521 18 C 4.305189 2.704492 2.738915 3.085556 3.438187 19 H 4.635772 2.744261 2.365950 3.291935 3.474254 20 H 5.324866 3.750839 3.721467 4.162303 4.497067 21 C 3.865848 3.085602 3.438329 2.704621 2.738906 22 H 4.013832 3.292016 3.474414 2.744364 2.365938 23 H 4.801777 4.162339 4.497186 3.751012 3.721509 6 7 8 9 10 6 O 0.000000 7 C 1.451823 0.000000 8 H 2.083381 1.097914 0.000000 9 H 2.072773 1.097272 1.864682 0.000000 10 C 2.938272 3.280111 2.918480 4.357698 0.000000 11 H 3.166400 3.456946 2.841383 4.451145 1.085873 12 C 2.769072 3.629187 3.660665 4.623556 1.412042 13 H 2.909660 4.049034 4.102536 4.927080 2.163729 14 C 3.443330 3.280190 2.918545 4.357773 1.384954 15 H 3.983169 3.457051 2.841470 4.451245 2.157408 16 C 3.734847 3.629384 3.660806 4.623755 2.394092 17 H 4.446253 4.049220 4.102668 4.927271 3.377640 18 C 3.865800 4.639182 4.817148 5.612860 2.519318 19 H 4.013806 4.969322 5.352051 5.819559 3.416767 20 H 4.801667 5.594561 5.639162 6.600962 2.983497 21 C 4.305281 4.639249 4.817195 5.612930 2.912731 22 H 4.635878 4.969383 5.352085 5.819626 3.856999 23 H 5.324958 5.594663 5.639247 6.601068 3.472019 11 12 13 14 15 11 H 0.000000 12 C 2.171336 0.000000 13 H 2.489521 1.089637 0.000000 14 C 2.157412 2.394100 3.377649 0.000000 15 H 2.509321 3.389264 4.287844 1.085876 0.000000 16 C 3.389259 2.698906 3.781015 1.412022 2.171322 17 H 4.287843 3.780989 4.857033 2.163727 2.489534 18 C 3.474107 1.511515 2.210510 2.912732 3.992678 19 H 4.314231 2.162157 2.505177 3.857013 4.941115 20 H 3.795701 2.142539 2.591247 3.471994 4.485656 21 C 3.992671 2.539528 3.518665 2.519317 3.474117 22 H 4.941099 3.303815 4.184043 3.416748 4.314218 23 H 4.485669 3.276560 4.215915 2.983532 3.795759 16 17 18 19 20 16 C 0.000000 17 H 1.089629 0.000000 18 C 2.539522 3.518654 0.000000 19 H 3.303835 4.184029 1.106308 0.000000 20 H 3.276521 4.215909 1.109963 1.762690 0.000000 21 C 1.511500 2.210508 1.543044 2.188998 2.178407 22 H 2.162145 2.505139 2.188999 2.312182 2.893419 23 H 2.142523 2.591296 2.178407 2.893394 2.276951 21 22 23 21 C 0.000000 22 H 1.106308 0.000000 23 H 1.109966 1.762691 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): 1.9604903 1.0870575 0.9989960 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 382.4162364126 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= 0.000034 0.000000 -0.000186 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) = -0.112056297983E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.17D-04 Max=7.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.26D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.25D-05 Max=5.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.52D-06 Max=8.12D-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 8 0.000056193 0.000991976 -0.001419926 2 6 -0.021911480 0.014017070 0.018829187 3 1 0.002283536 -0.001352308 -0.001988876 4 6 -0.021909826 -0.014018605 0.018826471 5 1 0.002283258 0.001352278 -0.001989145 6 8 0.000054477 -0.000992163 -0.001419708 7 6 -0.001488989 0.000000192 -0.000688759 8 1 -0.000018597 -0.000000018 -0.000032408 9 1 -0.000130601 0.000000086 -0.000097055 10 6 0.002611870 -0.008980965 0.006242915 11 1 -0.001691866 0.000392792 0.000634535 12 6 0.021208366 -0.005908930 -0.022604409 13 1 -0.000003523 -0.000134784 0.000150240 14 6 0.002613963 0.008980484 0.006245019 15 1 -0.001692179 -0.000392504 0.000634725 16 6 0.021205877 0.005909829 -0.022601416 17 1 -0.000002923 0.000134828 0.000149780 18 6 -0.001432146 0.000198776 0.000265312 19 1 -0.000490160 -0.000087614 -0.000079226 20 1 0.000189116 0.000130701 0.000379071 21 6 -0.001433156 -0.000198200 0.000264439 22 1 -0.000489951 0.000087719 -0.000079290 23 1 0.000188740 -0.000130640 0.000378522 ------------------------------------------------------------------- Cartesian Forces: Max 0.022604409 RMS 0.007939117 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 = 0.000013097 at pt 13 Maximum DWI gradient std dev = 0.010877055 at pt 25 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 0.51572 # 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 8 0 1.711302 -1.163013 -0.249957 2 6 0 0.546852 0.722933 -0.926639 3 1 0 0.302768 1.391381 -1.736256 4 6 0 0.546848 -0.722746 -0.926827 5 1 0 0.302591 -1.391057 -1.736485 6 8 0 1.711399 1.162972 -0.249712 7 6 0 2.363569 -0.000100 0.322795 8 1 0 2.199410 -0.000218 1.408425 9 1 0 3.409090 -0.000109 -0.010425 10 6 0 -0.633705 0.687315 1.458881 11 1 0 -0.209798 1.257373 2.279771 12 6 0 -0.991592 1.346022 0.248102 13 1 0 -0.872522 2.427806 0.186991 14 6 0 -0.633812 -0.687587 1.458780 15 1 0 -0.209964 -1.257823 2.279581 16 6 0 -0.991865 -1.346066 0.247952 17 1 0 -0.872862 -2.427835 0.186601 18 6 0 -2.121211 0.771755 -0.577921 19 1 0 -2.066716 1.155654 -1.614370 20 1 0 -3.088350 1.139633 -0.178193 21 6 0 -2.121338 -0.771496 -0.578030 22 1 0 -2.066868 -1.155259 -1.614530 23 1 0 -3.088556 -1.139268 -0.178391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.317462 0.000000 3 H 3.273833 1.077906 0.000000 4 C 1.417019 1.445678 2.276902 0.000000 5 H 2.060640 2.276943 2.782438 1.077891 0.000000 6 O 2.325985 1.417051 2.060637 2.317455 3.273882 7 C 1.451159 2.320414 3.228438 2.320399 3.228472 8 H 2.083403 2.950664 3.927189 2.950662 3.927189 9 H 2.071763 3.091058 3.816277 3.091023 3.816327 10 C 3.441351 2.661895 3.403174 3.012238 3.925130 11 H 3.993547 3.337545 4.050822 3.843911 4.838083 12 C 3.721418 2.033487 2.369621 2.833206 3.620097 13 H 4.445340 2.482214 2.480799 3.630589 4.434452 14 C 2.940301 3.012268 3.925246 2.662014 3.403152 15 H 3.177863 3.843958 4.838195 3.337683 4.050834 16 C 2.754729 2.833385 3.620328 2.033783 2.369733 17 H 2.910028 3.630734 4.434625 2.482464 2.480899 18 C 4.305699 2.691198 2.757055 3.077955 3.448890 19 H 4.638023 2.736962 2.384298 3.291172 3.480555 20 H 5.323907 3.734769 3.740404 4.152537 4.509007 21 C 3.866529 3.078000 3.449031 2.691329 2.757047 22 H 4.017050 3.291251 3.480714 2.737063 2.384284 23 H 4.800451 4.152573 4.509126 3.734945 3.740446 6 7 8 9 10 6 O 0.000000 7 C 1.451148 0.000000 8 H 2.083407 1.097970 0.000000 9 H 2.071756 1.097337 1.864526 0.000000 10 C 2.940246 3.278244 2.915783 4.356099 0.000000 11 H 3.177765 3.468892 2.853956 4.463475 1.085598 12 C 2.754539 3.615900 3.652562 4.609220 1.424066 13 H 2.909838 4.047896 4.101703 4.926047 2.168881 14 C 3.441443 3.278322 2.915847 4.356173 1.374903 15 H 3.993646 3.468999 2.854044 4.463577 2.153293 16 C 3.721637 3.616098 3.652703 4.609421 2.393589 17 H 4.445522 4.048078 4.101833 4.926234 3.373433 18 C 3.866480 4.638998 4.817601 5.612669 2.523563 19 H 4.017025 4.971499 5.354732 5.821759 3.423117 20 H 4.800338 5.592263 5.637111 6.598778 2.984943 21 C 4.305791 4.639066 4.817648 5.612740 2.913793 22 H 4.638127 4.971559 5.354765 5.821825 3.859390 23 H 5.323999 5.592367 5.637199 6.598886 3.470355 11 12 13 14 15 11 H 0.000000 12 C 2.178701 0.000000 13 H 2.487739 1.090031 0.000000 14 C 2.153297 2.393599 3.373441 0.000000 15 H 2.515197 3.393797 4.289730 1.085601 0.000000 16 C 3.393791 2.692088 3.776251 1.424044 2.178686 17 H 4.289729 3.776225 4.855640 2.168881 2.487755 18 C 3.472136 1.512659 2.210615 2.913793 3.992164 19 H 4.315417 2.158919 2.507861 3.859404 4.943203 20 H 3.787019 2.149585 2.588946 3.470327 4.480352 21 C 3.992157 2.538248 3.518569 2.523563 3.472147 22 H 4.943186 3.298791 4.184530 3.423099 4.315404 23 H 4.480368 3.279607 4.215249 2.984982 3.787080 16 17 18 19 20 16 C 0.000000 17 H 1.090022 0.000000 18 C 2.538239 3.518557 0.000000 19 H 3.298810 4.184516 1.106604 0.000000 20 H 3.279565 4.215244 1.109267 1.762553 0.000000 21 C 1.512642 2.210613 1.543251 2.188810 2.178851 22 H 2.158907 2.507822 2.188811 2.310913 2.893616 23 H 2.149569 2.589000 2.178851 2.893589 2.278901 21 22 23 21 C 0.000000 22 H 1.106605 0.000000 23 H 1.109269 1.762554 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): 1.9635159 1.0897764 1.0012175 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 382.5425437486 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= 0.000018 0.000000 -0.000153 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.173321560208E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-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=9.68D-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 8 -0.000144897 0.001449128 -0.001984021 2 6 -0.030736486 0.018566240 0.026403595 3 1 0.003035994 -0.001939349 -0.002579523 4 6 -0.030735105 -0.018569146 0.026399968 5 1 0.003036194 0.001939335 -0.002580064 6 8 -0.000146647 -0.001449102 -0.001983434 7 6 -0.002323177 0.000000278 -0.001007281 8 1 -0.000030970 -0.000000027 -0.000045045 9 1 -0.000198574 0.000000096 -0.000147209 10 6 0.003408913 -0.010453279 0.007908713 11 1 -0.002462380 0.000605244 0.000907071 12 6 0.030331523 -0.008576660 -0.031001706 13 1 0.000029986 -0.000206387 0.000164764 14 6 0.003410457 0.010452381 0.007911181 15 1 -0.002462705 -0.000604866 0.000907316 16 6 0.030328623 0.008578806 -0.030997525 17 1 0.000030932 0.000206466 0.000164122 18 6 -0.001777951 0.000214888 0.000293198 19 1 -0.000747414 -0.000141406 -0.000125183 20 1 0.000340024 0.000227958 0.000612197 21 6 -0.001778837 -0.000214208 0.000292423 22 1 -0.000747173 0.000141598 -0.000125260 23 1 0.000339671 -0.000227992 0.000611705 ------------------------------------------------------------------- Cartesian Forces: Max 0.031001706 RMS 0.010987618 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 = 0.000017666 at pt 28 Maximum DWI gradient std dev = 0.006641353 at pt 24 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 0.77357 # 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 8 0 1.711205 -1.162544 -0.250579 2 6 0 0.533983 0.730449 -0.915526 3 1 0 0.317237 1.381966 -1.748964 4 6 0 0.533979 -0.730263 -0.915716 5 1 0 0.317061 -1.381642 -1.749196 6 8 0 1.711301 1.162504 -0.250334 7 6 0 2.362543 -0.000100 0.322365 8 1 0 2.199238 -0.000218 1.408195 9 1 0 3.408044 -0.000109 -0.011188 10 6 0 -0.632330 0.683264 1.462020 11 1 0 -0.222252 1.260562 2.284398 12 6 0 -0.978766 1.342371 0.235234 13 1 0 -0.872181 2.426792 0.187593 14 6 0 -0.632437 -0.683536 1.461920 15 1 0 -0.222419 -1.261010 2.284209 16 6 0 -0.979040 -1.342414 0.235085 17 1 0 -0.872516 -2.426820 0.187200 18 6 0 -2.121881 0.771828 -0.577817 19 1 0 -2.070608 1.154932 -1.615003 20 1 0 -3.086421 1.140888 -0.174868 21 6 0 -2.122009 -0.771568 -0.577926 22 1 0 -2.070759 -1.154536 -1.615164 23 1 0 -3.086630 -1.140524 -0.175067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.326248 0.000000 3 H 3.265401 1.079849 0.000000 4 C 1.419555 1.460712 2.280964 0.000000 5 H 2.058518 2.281007 2.763609 1.079832 0.000000 6 O 2.325048 1.419588 2.058512 2.326239 3.265452 7 C 1.450441 2.325877 3.222388 2.325860 3.222424 8 H 2.083436 2.950699 3.926833 2.950697 3.926836 9 H 2.070706 3.100285 3.805665 3.100249 3.805717 10 C 3.439790 2.648629 3.420567 3.001993 3.934093 11 H 4.004473 3.330529 4.071093 3.843956 4.852008 12 C 3.707635 1.996774 2.370281 2.812276 3.610731 13 H 4.444008 2.464091 2.501325 3.627888 4.435044 14 C 2.941898 3.002023 3.934204 2.648748 3.420551 15 H 3.189632 3.844003 4.852117 3.330668 4.071112 16 C 2.739643 2.812456 3.610960 1.997072 2.370399 17 H 2.909581 3.628029 4.435211 2.464337 2.501424 18 C 4.305977 2.677569 2.773653 3.069862 3.458035 19 H 4.640524 2.730082 2.402352 3.290416 3.486141 20 H 5.322477 3.718113 3.757763 4.142145 4.519443 21 C 3.866982 3.069907 3.458174 2.677701 2.773649 22 H 4.020624 3.290493 3.486298 2.730183 2.402339 23 H 4.798480 4.142181 4.519559 3.718290 3.757809 6 7 8 9 10 6 O 0.000000 7 C 1.450430 0.000000 8 H 2.083440 1.098042 0.000000 9 H 2.070699 1.097420 1.864366 0.000000 10 C 2.941842 3.276441 2.913387 4.354534 0.000000 11 H 3.189531 3.481380 2.867213 4.476388 1.085239 12 C 2.739451 3.601967 3.643912 4.594244 1.435076 13 H 2.909396 4.046159 4.100471 4.924397 2.172920 14 C 3.439882 3.276519 2.913451 4.354608 1.366799 15 H 4.004573 3.481488 2.867302 4.476493 2.150400 16 C 3.707854 3.602166 3.644054 4.594446 2.393522 17 H 4.444187 4.046337 4.100597 4.924579 3.369788 18 C 3.866932 4.638563 4.817922 5.612222 2.527359 19 H 4.020599 4.973964 5.357768 5.824257 3.429166 20 H 4.798365 5.589303 5.634395 6.595965 2.985194 21 C 4.306068 4.638631 4.817970 5.612293 2.914971 22 H 4.640627 4.974023 5.357800 5.824322 3.862078 23 H 5.322570 5.589409 5.634485 6.596074 3.468406 11 12 13 14 15 11 H 0.000000 12 C 2.185882 0.000000 13 H 2.485778 1.090687 0.000000 14 C 2.150404 2.393533 3.369796 0.000000 15 H 2.521572 3.398228 4.291605 1.085242 0.000000 16 C 3.398219 2.684785 3.771019 1.435053 2.185866 17 H 4.291604 3.770994 4.853611 2.172922 2.485797 18 C 3.469831 1.514360 2.210545 2.914972 3.991439 19 H 4.316585 2.156532 2.510619 3.862092 4.945344 20 H 3.777006 2.156616 2.586075 3.468377 4.474224 21 C 3.991432 2.537119 3.518181 2.527360 3.469843 22 H 4.945327 3.294080 4.184785 3.429148 4.316574 23 H 4.474242 3.282713 4.214386 2.985235 3.777070 16 17 18 19 20 16 C 0.000000 17 H 1.090677 0.000000 18 C 2.537109 3.518170 0.000000 19 H 3.294099 4.184771 1.106865 0.000000 20 H 3.282669 4.214382 1.108563 1.762403 0.000000 21 C 1.514342 2.210545 1.543397 2.188510 2.179458 22 H 2.156518 2.510580 2.188511 2.309468 2.893958 23 H 2.156599 2.586135 2.179459 2.893930 2.281413 21 22 23 21 C 0.000000 22 H 1.106866 0.000000 23 H 1.108565 1.762403 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): 1.9668281 1.0926930 1.0035437 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 382.6921924160 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000006 0.000000 -0.000112 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) = -0.250509812788E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-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=7.07D-09 Max=5.29D-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 8 -0.000620424 0.001818700 -0.002365986 2 6 -0.036739181 0.020584343 0.031584141 3 1 0.003345155 -0.002415302 -0.002667972 4 6 -0.036739496 -0.020588845 0.031581135 5 1 0.003345786 0.002415360 -0.002668774 6 8 -0.000622476 -0.001818509 -0.002365278 7 6 -0.003112150 0.000000263 -0.001269105 8 1 -0.000045429 -0.000000026 -0.000055226 9 1 -0.000263914 0.000000110 -0.000190271 10 6 0.003726772 -0.009909869 0.008209917 11 1 -0.003054824 0.000771164 0.001065406 12 6 0.037040445 -0.010710910 -0.036084163 13 1 0.000138436 -0.000308528 0.000092065 14 6 0.003727720 0.009909089 0.008212899 15 1 -0.003055217 -0.000770699 0.001065694 16 6 0.037038838 0.010714114 -0.036080557 17 1 0.000139581 0.000308633 0.000091328 18 6 -0.001671564 0.000167382 0.000204573 19 1 -0.000989733 -0.000179888 -0.000156256 20 1 0.000537020 0.000331896 0.000874691 21 6 -0.001672520 -0.000166613 0.000203869 22 1 -0.000989471 0.000180144 -0.000156341 23 1 0.000536645 -0.000332009 0.000874210 ------------------------------------------------------------------- Cartesian Forces: Max 0.037040445 RMS 0.012959901 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 = 0.000015455 at pt 45 Maximum DWI gradient std dev = 0.004610105 at pt 35 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.03141 # 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 8 0 1.710969 -1.162045 -0.251208 2 6 0 0.520922 0.737461 -0.904240 3 1 0 0.330617 1.371887 -1.759793 4 6 0 0.520918 -0.737277 -0.904431 5 1 0 0.330445 -1.371563 -1.760029 6 8 0 1.711065 1.162005 -0.250963 7 6 0 2.361373 -0.000100 0.321901 8 1 0 2.199023 -0.000218 1.407956 9 1 0 3.406860 -0.000108 -0.012025 10 6 0 -0.631067 0.680085 1.464722 11 1 0 -0.235381 1.263966 2.288934 12 6 0 -0.965452 1.338478 0.222549 13 1 0 -0.871311 2.425425 0.187701 14 6 0 -0.631174 -0.680358 1.464623 15 1 0 -0.235550 -1.264412 2.288747 16 6 0 -0.965726 -1.338520 0.222402 17 1 0 -0.871641 -2.425452 0.187305 18 6 0 -2.122378 0.771871 -0.577770 19 1 0 -2.075010 1.154173 -1.615666 20 1 0 -3.083855 1.142416 -0.170817 21 6 0 -2.122506 -0.771611 -0.577878 22 1 0 -2.075161 -1.153776 -1.615827 23 1 0 -3.084064 -1.142052 -0.171019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.334692 0.000000 3 H 3.256074 1.081982 0.000000 4 C 1.422445 1.474737 2.283951 0.000000 5 H 2.055794 2.283995 2.743450 1.081965 0.000000 6 O 2.324051 1.422479 2.055786 2.334682 3.256126 7 C 1.449689 2.331240 3.215552 2.331222 3.215590 8 H 2.083474 2.950668 3.925334 2.950665 3.925341 9 H 2.069626 3.109452 3.794777 3.109416 3.794830 10 C 3.438458 2.634834 3.435247 2.991466 3.941165 11 H 4.015736 3.323487 4.089522 3.843766 4.864183 12 C 3.693277 1.959639 2.368669 2.790723 3.599206 13 H 4.441931 2.445378 2.519386 3.624049 4.433394 14 C 2.943082 2.991496 3.941271 2.634952 3.435238 15 H 3.201685 3.843815 4.864288 3.323627 4.089550 16 C 2.723995 2.790903 3.599432 1.959937 2.368794 17 H 2.908328 3.624186 4.433555 2.445618 2.519486 18 C 4.305953 2.663608 2.788259 3.061249 3.465312 19 H 4.643302 2.723718 2.419755 3.289723 3.490901 20 H 5.320464 3.700853 3.773078 4.131079 4.528037 21 C 3.867129 3.061295 3.465447 2.663739 2.788260 22 H 4.024554 3.289799 3.491055 2.723817 2.419744 23 H 4.795746 4.131115 4.528150 3.701031 3.773129 6 7 8 9 10 6 O 0.000000 7 C 1.449677 0.000000 8 H 2.083478 1.098122 0.000000 9 H 2.069618 1.097519 1.864193 0.000000 10 C 2.943026 3.274659 2.911262 4.352964 0.000000 11 H 3.201582 3.494312 2.881078 4.489790 1.084809 12 C 2.723803 3.587399 3.634722 4.578641 1.445090 13 H 2.908147 4.043690 4.098746 4.921976 2.175938 14 C 3.438549 3.274737 2.911326 4.353039 1.360443 15 H 4.015836 3.494421 2.881167 4.489896 2.148609 16 C 3.693496 3.587598 3.634863 4.578844 2.393768 17 H 4.442106 4.043864 4.098869 4.922154 3.366606 18 C 3.867078 4.637820 4.818064 5.611461 2.530653 19 H 4.024530 4.976747 5.361182 5.827086 3.434897 20 H 4.795629 5.585573 5.630891 6.592416 2.984108 21 C 4.306044 4.637889 4.818112 5.611532 2.916166 22 H 4.643404 4.976806 5.361213 5.827150 3.865001 23 H 5.320558 5.585680 5.630982 6.592527 3.465982 11 12 13 14 15 11 H 0.000000 12 C 2.192830 0.000000 13 H 2.483661 1.091573 0.000000 14 C 2.148613 2.393781 3.366613 0.000000 15 H 2.528378 3.402494 4.293423 1.084812 0.000000 16 C 3.402483 2.676998 3.765288 1.445066 2.192813 17 H 4.293423 3.765264 4.850877 2.175941 2.483683 18 C 3.467118 1.516585 2.210284 2.916167 3.990424 19 H 4.317660 2.155023 2.513385 3.865016 4.947485 20 H 3.765495 2.163517 2.582634 3.465950 4.467115 21 C 3.990417 2.536125 3.517476 2.530654 3.467131 22 H 4.947466 3.289743 4.184811 3.434879 4.317650 23 H 4.467134 3.285794 4.213295 2.984151 3.765561 16 17 18 19 20 16 C 0.000000 17 H 1.091561 0.000000 18 C 2.536112 3.517465 0.000000 19 H 3.289760 4.184796 1.107081 0.000000 20 H 3.285747 4.213291 1.107859 1.762241 0.000000 21 C 1.516567 2.210286 1.543481 2.188127 2.180226 22 H 2.155008 2.513346 2.188129 2.307949 2.894480 23 H 2.163501 2.582698 2.180227 2.894451 2.284468 21 22 23 21 C 0.000000 22 H 1.107082 0.000000 23 H 1.107861 1.762242 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): 1.9705105 1.0958381 1.0060015 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 382.8698901858 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000033 0.000000 -0.000069 Rot= 1.000000 0.000000 0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.337452766089E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-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=9.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.31D-07 Max=1.28D-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 8 -0.001309673 0.002105212 -0.002599359 2 6 -0.040441115 0.020810143 0.034875045 3 1 0.003306877 -0.002754415 -0.002428121 4 6 -0.040444164 -0.020816426 0.034873677 5 1 0.003307885 0.002754595 -0.002429071 6 8 -0.001312193 -0.002104916 -0.002598742 7 6 -0.003836224 0.000000164 -0.001477686 8 1 -0.000061912 -0.000000019 -0.000063535 9 1 -0.000324535 0.000000112 -0.000226113 10 6 0.003721139 -0.008408525 0.007607548 11 1 -0.003492024 0.000890854 0.001127610 12 6 0.041696838 -0.012342111 -0.038691180 13 1 0.000301506 -0.000422436 -0.000041505 14 6 0.003721432 0.008408061 0.007610856 15 1 -0.003492500 -0.000890309 0.001127920 16 6 0.041697819 0.012346496 -0.038689202 17 1 0.000302781 0.000422561 -0.000042292 18 6 -0.001219499 0.000088186 0.000055613 19 1 -0.001209050 -0.000197926 -0.000171154 20 1 0.000758153 0.000428140 0.001148228 21 6 -0.001220512 -0.000087347 0.000054947 22 1 -0.001208802 0.000198241 -0.000171251 23 1 0.000757774 -0.000428337 0.001147768 ------------------------------------------------------------------- Cartesian Forces: Max 0.041697819 RMS 0.014122597 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 = 0.000011429 at pt 45 Maximum DWI gradient std dev = 0.003373904 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.28924 # 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 8 0 1.710564 -1.161517 -0.251842 2 6 0 0.507733 0.743948 -0.892804 3 1 0 0.342615 1.361312 -1.768654 4 6 0 0.507726 -0.743766 -0.892994 5 1 0 0.342447 -1.360986 -1.768894 6 8 0 1.710659 1.161477 -0.251597 7 6 0 2.360053 -0.000100 0.321406 8 1 0 2.198754 -0.000218 1.407703 9 1 0 3.405525 -0.000108 -0.012937 10 6 0 -0.629913 0.677639 1.466983 11 1 0 -0.249164 1.267548 2.293297 12 6 0 -0.951701 1.334365 0.210064 13 1 0 -0.869811 2.423701 0.187234 14 6 0 -0.630020 -0.677911 1.466886 15 1 0 -0.249335 -1.267991 2.293111 16 6 0 -0.951974 -1.334405 0.209916 17 1 0 -0.870136 -2.423728 0.186835 18 6 0 -2.122663 0.771884 -0.577775 19 1 0 -2.079936 1.153429 -1.616322 20 1 0 -3.080587 1.144190 -0.165970 21 6 0 -2.122791 -0.771623 -0.577884 22 1 0 -2.080086 -1.153031 -1.616484 23 1 0 -3.080798 -1.143828 -0.166174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.342740 0.000000 3 H 3.246023 1.084213 0.000000 4 C 1.425626 1.487714 2.285912 0.000000 5 H 2.052554 2.285957 2.722298 1.084195 0.000000 6 O 2.322993 1.425660 2.052545 2.342730 3.246076 7 C 1.448909 2.336451 3.208091 2.336433 3.208130 8 H 2.083515 2.950537 3.922788 2.950533 3.922797 9 H 2.068535 3.118490 3.783837 3.118455 3.783889 10 C 3.437250 2.620540 3.447111 2.980622 3.946185 11 H 4.027235 3.316366 4.105903 3.843269 4.874484 12 C 3.678374 1.922200 2.364594 2.768626 3.585528 13 H 4.439021 2.426041 2.534590 3.619026 4.429432 14 C 2.943847 2.980654 3.946286 2.620656 3.447108 15 H 3.213927 3.843319 4.874585 3.316507 4.105939 16 C 2.707807 2.768806 3.585749 1.922496 2.364725 17 H 2.906137 3.619159 4.429586 2.426275 2.534691 18 C 4.305566 2.649340 2.800574 3.052131 3.470543 19 H 4.646361 2.717937 2.436222 3.289156 3.494782 20 H 5.317780 3.683004 3.786034 4.119337 4.534583 21 C 3.866902 3.052177 3.470674 2.649470 2.800581 22 H 4.028814 3.289231 3.494933 2.718033 2.436214 23 H 4.792161 4.119374 4.534692 3.683181 3.786090 6 7 8 9 10 6 O 0.000000 7 C 1.448898 0.000000 8 H 2.083519 1.098207 0.000000 9 H 2.068528 1.097633 1.864005 0.000000 10 C 2.943789 3.272854 2.909358 4.351352 0.000000 11 H 3.213821 3.507605 2.895481 4.503600 1.084323 12 C 2.707615 3.572241 3.625027 4.562451 1.454195 13 H 2.905960 4.040400 4.096464 4.918680 2.178082 14 C 3.437340 3.272932 2.909421 4.351426 1.355550 15 H 4.027335 3.507716 2.895572 4.503708 2.147744 16 C 3.678591 3.572439 3.625167 4.562653 2.394214 17 H 4.439191 4.040570 4.096585 4.918853 3.363772 18 C 3.866850 4.636725 4.817978 5.610336 2.533421 19 H 4.028790 4.979852 5.364963 5.830246 3.440307 20 H 4.792042 5.580994 5.626505 6.588056 2.981612 21 C 4.305656 4.636794 4.818026 5.610408 2.917281 22 H 4.646461 4.979909 5.364994 5.830310 3.868090 23 H 5.317874 5.581102 5.626598 6.588168 3.462915 11 12 13 14 15 11 H 0.000000 12 C 2.199519 0.000000 13 H 2.481410 1.092648 0.000000 14 C 2.147747 2.394230 3.363779 0.000000 15 H 2.535539 3.406561 4.295148 1.084326 0.000000 16 C 3.406549 2.668770 3.759072 1.454170 2.199502 17 H 4.295149 3.759049 4.847429 2.178086 2.481434 18 C 3.463919 1.519285 2.209836 2.917281 3.989039 19 H 4.318550 2.154377 2.516110 3.868105 4.949550 20 H 3.752355 2.170190 2.578649 3.462882 4.458889 21 C 3.989032 2.535252 3.516456 2.533423 3.463933 22 H 4.949531 3.285828 4.184635 3.440290 4.318541 23 H 4.458910 3.288776 4.211962 2.981656 3.752423 16 17 18 19 20 16 C 0.000000 17 H 1.092636 0.000000 18 C 2.535237 3.516445 0.000000 19 H 3.285843 4.184620 1.107241 0.000000 20 H 3.288726 4.211960 1.107165 1.762075 0.000000 21 C 1.519265 2.209839 1.543507 2.187697 2.181144 22 H 2.154361 2.516070 2.187698 2.306459 2.895206 23 H 2.170174 2.578718 2.181144 2.895176 2.288018 21 22 23 21 C 0.000000 22 H 1.107242 0.000000 23 H 1.107167 1.762075 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): 1.9746068 1.0992294 1.0086088 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 383.0784997778 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000064 0.000000 -0.000024 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.429762095483E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.18D-04 Max=3.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.28D-06 Max=4.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.90D-07 Max=6.75D-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 8 -0.002143035 0.002320994 -0.002720154 2 6 -0.042370637 0.019973612 0.036740912 3 1 0.003032850 -0.002960542 -0.002017400 4 6 -0.042376927 -0.019981813 0.036741883 5 1 0.003034102 0.002960809 -0.002018343 6 8 -0.002145845 -0.002320662 -0.002719672 7 6 -0.004485742 0.000000063 -0.001636656 8 1 -0.000080408 -0.000000006 -0.000070262 9 1 -0.000380066 0.000000109 -0.000255893 10 6 0.003532626 -0.006707941 0.006538512 11 1 -0.003807190 0.000969816 0.001118018 12 6 0.044683770 -0.013481802 -0.039618610 13 1 0.000493558 -0.000529601 -0.000205647 14 6 0.003532340 0.006707892 0.006541885 15 1 -0.003807747 -0.000969210 0.001118347 16 6 0.044688355 0.013487532 -0.039619086 17 1 0.000494906 0.000529777 -0.000206451 18 6 -0.000533730 0.000000693 -0.000100840 19 1 -0.001397770 -0.000194986 -0.000169476 20 1 0.000984605 0.000507314 0.001415214 21 6 -0.000534701 0.000000193 -0.000101486 22 1 -0.001397563 0.000195358 -0.000169595 23 1 0.000984250 -0.000507601 0.001414802 ------------------------------------------------------------------- Cartesian Forces: Max 0.044688355 RMS 0.014711616 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 = 0.000008361 at pt 45 Maximum DWI gradient std dev = 0.002542683 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.54708 # 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 8 0 1.709964 -1.160958 -0.252479 2 6 0 0.494480 0.749920 -0.881243 3 1 0 0.353040 1.350406 -1.775590 4 6 0 0.494471 -0.749741 -0.881433 5 1 0 0.352877 -1.350080 -1.775834 6 8 0 1.710058 1.160918 -0.252234 7 6 0 2.358574 -0.000100 0.320881 8 1 0 2.198420 -0.000218 1.407435 9 1 0 3.404026 -0.000108 -0.013928 10 6 0 -0.628863 0.675772 1.468820 11 1 0 -0.263599 1.271272 2.297421 12 6 0 -0.937568 1.330068 0.197783 13 1 0 -0.867617 2.421644 0.186156 14 6 0 -0.628969 -0.676045 1.468724 15 1 0 -0.263773 -1.271713 2.297236 16 6 0 -0.937839 -1.330106 0.197634 17 1 0 -0.867937 -2.421670 0.185754 18 6 0 -2.122702 0.771870 -0.577826 19 1 0 -2.085380 1.152749 -1.616932 20 1 0 -3.076575 1.146177 -0.160283 21 6 0 -2.122831 -0.771609 -0.577935 22 1 0 -2.085529 -1.152349 -1.617094 23 1 0 -3.076788 -1.145816 -0.160487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.350362 0.000000 3 H 3.235438 1.086483 0.000000 4 C 1.429022 1.499661 2.286950 0.000000 5 H 2.048916 2.286994 2.700486 1.086465 0.000000 6 O 2.321876 1.429056 2.048906 2.350353 3.235491 7 C 1.448112 2.341469 3.200191 2.341452 3.200230 8 H 2.083560 2.950283 3.919345 2.950279 3.919356 9 H 2.067445 3.127337 3.773043 3.127303 3.773095 10 C 3.436067 2.605800 3.456221 2.969454 3.949135 11 H 4.038896 3.309138 4.120185 3.842431 4.882922 12 C 3.662973 1.884577 2.358026 2.746097 3.569818 13 H 4.435240 2.406098 2.546763 3.612854 4.423223 14 C 2.944196 2.969488 3.949230 2.605914 3.456226 15 H 3.226290 3.842483 4.883020 3.309279 4.120230 16 C 2.691110 2.746275 3.570032 1.884867 2.358161 17 H 2.902932 3.612983 4.423372 2.406323 2.546865 18 C 4.304765 2.634803 2.810453 3.042545 3.473671 19 H 4.649688 2.712782 2.451558 3.288778 3.497785 20 H 5.314351 3.664593 3.796471 4.106938 4.538992 21 C 3.866242 3.042592 3.473797 2.634931 2.810466 22 H 4.033362 3.288852 3.497931 2.712875 2.451555 23 H 4.787659 4.106977 4.539097 3.664769 3.796534 6 7 8 9 10 6 O 0.000000 7 C 1.448101 0.000000 8 H 2.083564 1.098294 0.000000 9 H 2.067438 1.097756 1.863803 0.000000 10 C 2.944137 3.270985 2.907621 4.349661 0.000000 11 H 3.226180 3.521205 2.910378 4.517767 1.083797 12 C 2.690920 3.556550 3.614878 4.545727 1.462511 13 H 2.902761 4.036248 4.093595 4.914453 2.179518 14 C 3.436157 3.271064 2.907684 4.349736 1.351817 15 H 4.038997 3.521318 2.910470 4.517877 2.147618 16 C 3.663187 3.556746 3.615016 4.545927 2.394771 17 H 4.435406 4.036413 4.093712 4.914622 3.361185 18 C 3.866189 4.635240 4.817622 5.608802 2.535656 19 H 4.033338 4.983262 5.369085 5.833719 3.445405 20 H 4.787539 5.575510 5.621169 6.582825 2.977676 21 C 4.304855 4.635309 4.817671 5.608874 2.918229 22 H 4.649788 4.983319 5.369116 5.833782 3.871275 23 H 5.314445 5.575620 5.621262 6.582938 3.459070 11 12 13 14 15 11 H 0.000000 12 C 2.205940 0.000000 13 H 2.479038 1.093877 0.000000 14 C 2.147621 2.394788 3.361191 0.000000 15 H 2.542985 3.410420 4.296763 1.083800 0.000000 16 C 3.410406 2.660174 3.752424 1.462486 2.205924 17 H 4.296763 3.752403 4.843314 2.179524 2.479066 18 C 3.460161 1.522398 2.209222 2.918229 3.987209 19 H 4.319154 2.154554 2.518763 3.871290 4.951462 20 H 3.737484 2.176552 2.574166 3.459036 4.449433 21 C 3.987202 2.534489 3.515148 2.535659 3.460175 22 H 4.951443 3.282375 4.184309 3.445389 4.319146 23 H 4.449455 3.291598 4.210388 2.977722 3.737554 16 17 18 19 20 16 C 0.000000 17 H 1.093864 0.000000 18 C 2.534471 3.515137 0.000000 19 H 3.282388 4.184294 1.107340 0.000000 20 H 3.291546 4.210387 1.106491 1.761914 0.000000 21 C 1.522377 2.209226 1.543480 2.187252 2.182194 22 H 2.154537 2.518724 2.187254 2.305098 2.896152 23 H 2.176537 2.574239 2.182194 2.896122 2.291994 21 22 23 21 C 0.000000 22 H 1.107342 0.000000 23 H 1.106493 1.761914 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): 1.9791270 1.1028752 1.0113766 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 383.3193229341 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000096 0.000000 0.000019 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.524310889843E-01 A.U. after 12 cycles NFock= 11 Conv=0.74D-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=4.56D-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 8 -0.003059729 0.002474236 -0.002755021 2 6 -0.042886500 0.018540582 0.037476828 3 1 0.002615618 -0.003049734 -0.001544150 4 6 -0.042896362 -0.018550775 0.037480609 5 1 0.002616972 0.003050037 -0.001544944 6 8 -0.003062674 -0.002473948 -0.002754733 7 6 -0.005057366 -0.000000050 -0.001750511 8 1 -0.000100833 0.000000012 -0.000075700 9 1 -0.000430536 0.000000097 -0.000280747 10 6 0.003244883 -0.005163688 0.005276855 11 1 -0.004025562 0.001013981 0.001056610 12 6 0.046263424 -0.014140849 -0.039360332 13 1 0.000694009 -0.000617550 -0.000376236 14 6 0.003244166 0.005164084 0.005280063 15 1 -0.004026196 -0.001013329 0.001056933 16 6 0.046272385 0.014148128 -0.039363890 17 1 0.000695407 0.000617802 -0.000377049 18 6 0.000297586 -0.000081745 -0.000232347 19 1 -0.001550870 -0.000173373 -0.000151935 20 1 0.001203197 0.000564626 0.001662554 21 6 0.000296810 0.000082669 -0.000233003 22 1 -0.001550735 0.000173800 -0.000152080 23 1 0.001202906 -0.000565013 0.001662226 ------------------------------------------------------------------- Cartesian Forces: Max 0.046272385 RMS 0.014867587 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 = 0.000006537 at pt 45 Maximum DWI gradient std dev = 0.002016944 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.80493 # 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 8 0 1.709143 -1.160370 -0.253117 2 6 0 0.481229 0.755403 -0.869588 3 1 0 0.361797 1.339302 -1.780735 4 6 0 0.481217 -0.755227 -0.869776 5 1 0 0.361639 -1.338975 -1.780981 6 8 0 1.709237 1.160330 -0.252872 7 6 0 2.356926 -0.000100 0.320325 8 1 0 2.198006 -0.000218 1.407149 9 1 0 3.402348 -0.000107 -0.015006 10 6 0 -0.627910 0.674349 1.470256 11 1 0 -0.278717 1.275113 2.301257 12 6 0 -0.923113 1.325629 0.185707 13 1 0 -0.864687 2.419296 0.184462 14 6 0 -0.628017 -0.674622 1.470161 15 1 0 -0.278893 -1.275552 2.301073 16 6 0 -0.923380 -1.325665 0.185557 17 1 0 -0.865002 -2.419321 0.184058 18 6 0 -2.122470 0.771833 -0.577912 19 1 0 -2.091331 1.152177 -1.617456 20 1 0 -3.071782 1.148338 -0.153718 21 6 0 -2.122599 -0.771572 -0.578021 22 1 0 -2.091480 -1.151776 -1.617619 23 1 0 -3.071996 -1.147979 -0.153924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.357540 0.000000 3 H 3.224487 1.088757 0.000000 4 C 1.432554 1.510630 2.287174 0.000000 5 H 2.045003 2.287216 2.678278 1.088740 0.000000 6 O 2.320700 1.432588 2.044991 2.357533 3.224541 7 C 1.447303 2.346256 3.192020 2.346241 3.192060 8 H 2.083608 2.949885 3.915174 2.949880 3.915187 9 H 2.066361 3.135928 3.762548 3.135897 3.762599 10 C 3.434826 2.590682 3.462749 2.957973 3.950092 11 H 4.050678 3.301799 4.132437 3.841254 4.889599 12 C 3.647126 1.846884 2.349058 2.723261 3.552262 13 H 4.430585 2.385593 2.555905 3.605617 4.414912 14 C 2.944140 2.958010 3.950183 2.590792 3.462760 15 H 3.238741 3.841309 4.889694 3.301937 4.132489 16 C 2.673937 2.723436 3.552469 1.847166 2.349196 17 H 2.898673 3.605743 4.415054 2.385808 2.556007 18 C 4.303505 2.620037 2.817869 3.032537 3.474720 19 H 4.653268 2.708284 2.465667 3.288651 3.499949 20 H 5.310110 3.645649 3.804356 4.093911 4.541266 21 C 3.865097 3.032587 3.474843 2.620161 2.817888 22 H 4.038153 3.288725 3.500092 2.708374 2.465669 23 H 4.782184 4.093952 4.541367 3.645822 3.804424 6 7 8 9 10 6 O 0.000000 7 C 1.447292 0.000000 8 H 2.083612 1.098381 0.000000 9 H 2.066354 1.097886 1.863589 0.000000 10 C 2.944079 3.269016 2.905998 4.347858 0.000000 11 H 3.238628 3.535091 2.925757 4.532273 1.083243 12 C 2.673750 3.540386 3.604327 4.528518 1.470162 13 H 2.898507 4.031219 4.090122 4.909265 2.180406 14 C 3.434916 3.269096 2.906062 4.347934 1.348971 15 H 4.050780 3.535206 2.925851 4.532385 2.148065 16 C 3.647336 3.540578 3.604462 4.528714 2.395373 17 H 4.430747 4.031380 4.090236 4.909430 3.358767 18 C 3.865043 4.633325 4.816953 5.606814 2.537362 19 H 4.038128 4.986957 5.373515 5.837476 3.450202 20 H 4.782062 5.569067 5.614816 6.576666 2.972284 21 C 4.303595 4.633394 4.817002 5.606887 2.918942 22 H 4.653366 4.987013 5.373546 5.837539 3.874499 23 H 5.310204 5.569177 5.614910 6.576780 3.454330 11 12 13 14 15 11 H 0.000000 12 C 2.212092 0.000000 13 H 2.476557 1.095227 0.000000 14 C 2.148068 2.395393 3.358774 0.000000 15 H 2.550665 3.414079 4.298267 1.083245 0.000000 16 C 3.414062 2.651294 3.745421 1.470137 2.212077 17 H 4.298268 3.745402 4.838617 2.180413 2.476588 18 C 3.455768 1.525864 2.208476 2.918942 3.984861 19 H 4.319375 2.155509 2.521340 3.874515 4.953148 20 H 3.720778 2.182527 2.569235 3.454295 4.438634 21 C 3.984854 2.533831 3.513596 2.537366 3.455782 22 H 4.953129 3.279421 4.183906 3.450186 4.319368 23 H 4.438659 3.294204 4.208582 2.972331 3.720848 16 17 18 19 20 16 C 0.000000 17 H 1.095214 0.000000 18 C 2.533811 3.513586 0.000000 19 H 3.279431 4.183890 1.107377 0.000000 20 H 3.294151 4.208582 1.105844 1.761769 0.000000 21 C 1.525843 2.208482 1.543404 2.186827 2.183354 22 H 2.155490 2.521301 2.186829 2.303953 2.897330 23 H 2.182514 2.569312 2.183355 2.897300 2.296317 21 22 23 21 C 0.000000 22 H 1.107378 0.000000 23 H 1.105846 1.761769 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): 1.9840573 1.1067799 1.0143124 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 383.5927192658 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000129 0.000000 0.000059 Rot= 1.000000 0.000000 0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.618671427555E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.77D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.75D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.94D-04 Max=2.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.92D-05 Max=8.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=2.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=3.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 35 RMS=5.06D-08 Max=4.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.81D-09 Max=5.56D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.004006979 0.002568191 -0.002721645 2 6 -0.042200763 0.016768067 0.037240095 3 1 0.002125972 -0.003041059 -0.001077304 4 6 -0.042214364 -0.016780262 0.037247012 5 1 0.002127293 0.003041334 -0.001077839 6 8 -0.004009891 -0.002568037 -0.002721606 7 6 -0.005549822 -0.000000180 -0.001823663 8 1 -0.000122971 0.000000033 -0.000080050 9 1 -0.000475869 0.000000075 -0.000301401 10 6 0.002899837 -0.003887566 0.003976166 11 1 -0.004162893 0.001028404 0.000958657 12 6 0.046586252 -0.014326106 -0.038177352 13 1 0.000887140 -0.000678247 -0.000535827 14 6 0.002898881 0.003888412 0.003978982 15 1 -0.004163599 -0.001027725 0.000958942 16 6 0.046600145 0.014335124 -0.038184465 17 1 0.000888582 0.000678598 -0.000536652 18 6 0.001207385 -0.000152142 -0.000321128 19 1 -0.001665039 -0.000136502 -0.000119956 20 1 0.001404446 0.000597972 0.001880598 21 6 0.001206994 0.000153105 -0.000321827 22 1 -0.001665004 0.000136979 -0.000120129 23 1 0.001404266 -0.000598467 0.001880391 ------------------------------------------------------------------- Cartesian Forces: Max 0.046600145 RMS 0.014662075 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= -0.0010594565 Current lowest Hessian eigenvalue = 0.0005782146 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005585 at pt 67 Maximum DWI gradient std dev = 0.001685503 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.06278 # 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 8 0 1.708078 -1.159752 -0.253756 2 6 0 0.468042 0.760423 -0.857867 3 1 0 0.368868 1.328087 -1.784277 4 6 0 0.468024 -0.760252 -0.858053 5 1 0 0.368714 -1.327759 -1.784525 6 8 0 1.708171 1.159712 -0.253511 7 6 0 2.355094 -0.000100 0.319739 8 1 0 2.197495 -0.000218 1.406842 9 1 0 3.400468 -0.000107 -0.016181 10 6 0 -0.627050 0.673260 1.471317 11 1 0 -0.294587 1.279058 2.304772 12 6 0 -0.908384 1.321096 0.173839 13 1 0 -0.860987 2.416711 0.182164 14 6 0 -0.627158 -0.673531 1.471223 15 1 0 -0.294766 -1.279494 2.304589 16 6 0 -0.908646 -1.321129 0.173687 17 1 0 -0.861296 -2.416735 0.181756 18 6 0 -2.121936 0.771774 -0.578020 19 1 0 -2.097785 1.151756 -1.617853 20 1 0 -3.066160 1.150634 -0.146229 21 6 0 -2.122065 -0.771513 -0.578129 22 1 0 -2.097934 -1.151352 -1.618016 23 1 0 -3.066374 -1.150276 -0.146436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.364257 0.000000 3 H 3.213304 1.091015 0.000000 4 C 1.436143 1.520675 2.286675 0.000000 5 H 2.040925 2.286715 2.655846 1.090998 0.000000 6 O 2.319464 1.436175 2.040913 2.364254 3.213356 7 C 1.446485 2.350770 3.183718 2.350757 3.183757 8 H 2.083659 2.949320 3.910436 2.949316 3.910450 9 H 2.065285 3.144196 3.752448 3.144168 3.752497 10 C 3.433458 2.575252 3.466922 2.946202 3.949193 11 H 4.062577 3.294370 4.142813 3.839769 4.894672 12 C 3.630884 1.809232 2.337870 2.700242 3.533072 13 H 4.425066 2.364587 2.562135 3.597418 4.404666 14 C 2.943686 2.946243 3.949281 2.575358 3.466939 15 H 3.251285 3.839827 4.894765 3.294506 4.142872 16 C 2.656312 2.700413 3.533272 1.809500 2.338008 17 H 2.893330 3.597539 4.404802 2.364790 2.562236 18 C 4.301737 2.605077 2.822878 3.022154 3.473763 19 H 4.657083 2.704475 2.478541 3.288837 3.501341 20 H 5.304978 3.626193 3.809738 4.080274 4.541454 21 C 3.863410 3.022206 3.473882 2.605196 2.822902 22 H 4.043143 3.288912 3.501482 2.704560 2.478547 23 H 4.775667 4.080319 4.541552 3.626360 3.809811 6 7 8 9 10 6 O 0.000000 7 C 1.446475 0.000000 8 H 2.083662 1.098467 0.000000 9 H 2.065279 1.098020 1.863367 0.000000 10 C 2.943625 3.266915 2.904442 4.345915 0.000000 11 H 3.251169 3.549284 2.941649 4.547144 1.082668 12 C 2.656130 3.523795 3.593417 4.510863 1.477258 13 H 2.893169 4.025305 4.086036 4.903096 2.180887 14 C 3.433547 3.266994 2.904506 4.345991 1.346791 15 H 4.062679 3.549400 2.941745 4.547258 2.148954 16 C 3.631088 3.523982 3.593548 4.511054 2.395981 17 H 4.425222 4.025461 4.086146 4.903254 3.356472 18 C 3.863356 4.630935 4.815924 5.604320 2.538537 19 H 4.043117 4.990909 5.378220 5.841483 3.454706 20 H 4.775545 5.561593 5.607366 6.569505 2.965401 21 C 4.301826 4.631004 4.815973 5.604393 2.919361 22 H 4.657180 4.990966 5.378251 5.841547 3.877717 23 H 5.305072 5.561703 5.607461 6.569619 3.448580 11 12 13 14 15 11 H 0.000000 12 C 2.217970 0.000000 13 H 2.473971 1.096672 0.000000 14 C 2.148956 2.396003 3.356479 0.000000 15 H 2.558552 3.417557 4.299678 1.082670 0.000000 16 C 3.417538 2.642225 3.738154 1.477233 2.217956 17 H 4.299679 3.738136 4.833447 2.180895 2.474004 18 C 3.450656 1.529626 2.207644 2.919360 3.981920 19 H 4.319110 2.157200 2.523855 3.877732 4.954534 20 H 3.702096 2.188036 2.563900 3.448545 4.426360 21 C 3.981913 2.533276 3.511857 2.538541 3.450671 22 H 4.954515 3.277007 4.183511 3.454691 4.319105 23 H 4.426385 3.296540 4.206556 2.965448 3.702166 16 17 18 19 20 16 C 0.000000 17 H 1.096659 0.000000 18 C 2.533254 3.511846 0.000000 19 H 3.277014 4.183494 1.107349 0.000000 20 H 3.296487 4.206557 1.105232 1.761654 0.000000 21 C 1.529605 2.207650 1.543287 2.186453 2.184606 22 H 2.157181 2.523816 2.186454 2.303108 2.898751 23 H 2.188026 2.563980 2.184607 2.898721 2.300910 21 22 23 21 C 0.000000 22 H 1.107350 0.000000 23 H 1.105234 1.761654 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): 1.9893709 1.1109497 1.0174242 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 383.8987239896 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000163 0.000000 0.000096 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.710745550105E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.93D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.48D-05 Max=7.72D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=2.05D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.49D-07 Max=3.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 33 RMS=4.65D-08 Max=4.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.08D-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 8 -0.004936213 0.002602192 -0.002630889 2 6 -0.040421080 0.014784747 0.036092522 3 1 0.001616669 -0.002952373 -0.000659011 4 6 -0.040438377 -0.014798856 0.036102734 5 1 0.001617840 0.002952546 -0.000659211 6 8 -0.004938920 -0.002602279 -0.002631149 7 6 -0.005960474 -0.000000329 -0.001859277 8 1 -0.000146550 0.000000058 -0.000083424 9 1 -0.000515661 0.000000044 -0.000318065 10 6 0.002514752 -0.002879009 0.002721659 11 1 -0.004227330 0.001016710 0.000835911 12 6 0.045718207 -0.014034937 -0.036186771 13 1 0.001060619 -0.000706249 -0.000672018 14 6 0.002513760 0.002880298 0.002723847 15 1 -0.004228098 -0.001016028 0.000836124 16 6 0.045737328 0.014045818 -0.036197703 17 1 0.001062105 0.000706722 -0.000672866 18 6 0.002142919 -0.000206635 -0.000356808 19 1 -0.001737646 -0.000087978 -0.000075285 20 1 0.001580386 0.000606408 0.002061402 21 6 0.002143126 0.000207651 -0.000357596 22 1 -0.001737733 0.000088496 -0.000075482 23 1 0.001580370 -0.000607018 0.002061355 ------------------------------------------------------------------- Cartesian Forces: Max 0.045737328 RMS 0.014124283 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 = 0.000005274 at pt 29 Maximum DWI gradient std dev = 0.001487168 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.32063 # 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 8 0 1.706735 -1.159104 -0.254397 2 6 0 0.454981 0.765001 -0.846113 3 1 0 0.374287 1.316793 -1.786432 4 6 0 0.454957 -0.764834 -0.846294 5 1 0 0.374137 -1.316464 -1.786680 6 8 0 1.706827 1.159064 -0.254152 7 6 0 2.353051 -0.000100 0.319119 8 1 0 2.196862 -0.000218 1.406508 9 1 0 3.398351 -0.000107 -0.017470 10 6 0 -0.626284 0.672418 1.472024 11 1 0 -0.311342 1.283106 2.307947 12 6 0 -0.893422 1.316519 0.162187 13 1 0 -0.856474 2.413953 0.179275 14 6 0 -0.626392 -0.672689 1.471930 15 1 0 -0.311524 -1.283540 2.307765 16 6 0 -0.893677 -1.316548 0.162031 17 1 0 -0.856778 -2.413974 0.178864 18 6 0 -2.121064 0.771698 -0.578135 19 1 0 -2.104755 1.151526 -1.618074 20 1 0 -3.059637 1.153026 -0.137741 21 6 0 -2.121193 -0.771436 -0.578244 22 1 0 -2.104904 -1.151120 -1.618238 23 1 0 -3.059851 -1.152671 -0.137947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.370484 0.000000 3 H 3.201970 1.093246 0.000000 4 C 1.439701 1.529835 2.285506 0.000000 5 H 2.036779 2.285541 2.633257 1.093230 0.000000 6 O 2.318168 1.439730 2.036768 2.370484 3.202022 7 C 1.445660 2.354955 3.175383 2.354945 3.175421 8 H 2.083710 2.948561 3.905274 2.948557 3.905289 9 H 2.064212 3.152057 3.742782 3.152035 3.742829 10 C 3.431906 2.559583 3.468991 2.934174 3.946599 11 H 4.074632 3.286910 4.151525 3.838035 4.898328 12 C 3.614287 1.771732 2.324694 2.677162 3.512463 13 H 4.418692 2.343155 2.565645 3.588360 4.392652 14 C 2.942836 2.934219 3.946685 2.559682 3.469012 15 H 3.263974 3.838097 4.898419 3.287040 4.151589 16 C 2.638246 2.677326 3.512652 1.771982 2.324828 17 H 2.886868 3.588477 4.392781 2.343343 2.565743 18 C 4.299401 2.589954 2.825577 3.011432 3.470883 19 H 4.661124 2.701402 2.490242 3.289408 3.502043 20 H 5.298854 3.606230 3.812720 4.066031 4.539624 21 C 3.861113 3.011488 3.470999 2.590066 2.825605 22 H 4.048298 3.289484 3.502181 2.701482 2.490252 23 H 4.768012 4.066080 4.539720 3.606390 3.812797 6 7 8 9 10 6 O 0.000000 7 C 1.445651 0.000000 8 H 2.083713 1.098550 0.000000 9 H 2.064207 1.098155 1.863140 0.000000 10 C 2.942773 3.264645 2.902910 4.343797 0.000000 11 H 3.263854 3.563853 2.958141 4.562458 1.082079 12 C 2.638073 3.506808 3.582177 4.492783 1.483881 13 H 2.886714 4.018489 4.081321 4.895909 2.181085 14 C 3.431995 3.264725 2.902975 4.343873 1.345107 15 H 4.074735 3.563971 2.958239 4.562575 2.150187 16 C 3.614483 3.506987 3.582302 4.492966 2.396574 17 H 4.418843 4.018639 4.081427 4.896062 3.354282 18 C 3.861058 4.628006 4.814473 5.601247 2.539168 19 H 4.048271 4.995096 5.383170 5.845713 3.458920 20 H 4.767889 5.552983 5.598702 6.561234 2.956947 21 C 4.299488 4.628075 4.814522 5.601319 2.919429 22 H 4.661220 4.995154 5.383202 5.845777 3.880893 23 H 5.298947 5.553092 5.598797 6.561348 3.441686 11 12 13 14 15 11 H 0.000000 12 C 2.223560 0.000000 13 H 2.471281 1.098188 0.000000 14 C 2.150189 2.396598 3.354289 0.000000 15 H 2.566645 3.420879 4.301033 1.082081 0.000000 16 C 3.420858 2.633068 3.730726 1.483858 2.223548 17 H 4.301034 3.730711 4.827927 2.181094 2.471316 18 C 3.444721 1.533627 2.206776 2.919429 3.978298 19 H 4.318250 2.159602 2.526339 3.880907 4.955545 20 H 3.681228 2.192983 2.558195 3.441651 4.412424 21 C 3.978291 2.532828 3.509993 2.539173 3.444735 22 H 4.955527 3.275187 4.183225 3.458906 4.318246 23 H 4.412449 3.298544 4.204320 2.956993 3.681295 16 17 18 19 20 16 C 0.000000 17 H 1.098175 0.000000 18 C 2.532804 3.509982 0.000000 19 H 3.275190 4.183207 1.107253 0.000000 20 H 3.298491 4.204322 1.104662 1.761587 0.000000 21 C 1.533607 2.206783 1.543133 2.186160 2.185927 22 H 2.159582 2.526301 2.186162 2.302646 2.900427 23 H 2.192977 2.558278 2.185928 2.900398 2.305698 21 22 23 21 C 0.000000 22 H 1.107254 0.000000 23 H 1.104663 1.761586 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): 1.9950337 1.1153972 1.0207236 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 384.2375194097 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000198 0.000000 0.000130 Rot= 1.000000 0.000000 0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.798538841738E-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=9.87D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=2.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.23D-07 Max=3.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.37D-08 Max=3.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.65D-09 Max=5.22D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.005799052 0.002572082 -0.002488560 2 6 -0.037583687 0.012646134 0.034031026 3 1 0.001126611 -0.002798034 -0.000314297 4 6 -0.037604346 -0.012661923 0.034044456 5 1 0.001127548 0.002798039 -0.000314127 6 8 -0.005801399 -0.002572523 -0.002489182 7 6 -0.006282495 -0.000000511 -0.001858378 8 1 -0.000171328 0.000000085 -0.000085800 9 1 -0.000548997 0.000000004 -0.000330359 10 6 0.002092482 -0.002096686 0.001563852 11 1 -0.004220977 0.000980598 0.000697721 12 6 0.043663815 -0.013253544 -0.033421880 13 1 0.001204070 -0.000697642 -0.000775716 14 6 0.002091670 0.002098409 0.001565189 15 1 -0.004221787 -0.000979937 0.000697821 16 6 0.043688107 0.013266295 -0.033436624 17 1 0.001205606 0.000698249 -0.000776598 18 6 0.003059167 -0.000242334 -0.000331268 19 1 -0.001765732 -0.000031285 -0.000019594 20 1 0.001723141 0.000589087 0.002197084 21 6 0.003060191 0.000243420 -0.000332189 22 1 -0.001765957 0.000031835 -0.000019810 23 1 0.001723347 -0.000589818 0.002197232 ------------------------------------------------------------------- Cartesian Forces: Max 0.043688107 RMS 0.013257864 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 = 0.000005381 at pt 29 Maximum DWI gradient std dev = 0.001401500 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.57849 # 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 8 0 1.705070 -1.158424 -0.255041 2 6 0 0.442119 0.769140 -0.834363 3 1 0 0.378120 1.305394 -1.787431 4 6 0 0.442088 -0.768980 -0.834540 5 1 0 0.377974 -1.305066 -1.787677 6 8 0 1.705161 1.158384 -0.254796 7 6 0 2.350752 -0.000101 0.318458 8 1 0 2.196072 -0.000217 1.406142 9 1 0 3.395945 -0.000107 -0.018901 10 6 0 -0.625619 0.671762 1.472390 11 1 0 -0.329200 1.287269 2.310772 12 6 0 -0.878260 1.311961 0.150770 13 1 0 -0.851081 2.411093 0.175803 14 6 0 -0.625727 -0.672032 1.472296 15 1 0 -0.329386 -1.287700 2.310590 16 6 0 -0.878505 -1.311985 0.150607 17 1 0 -0.851378 -2.411111 0.175388 18 6 0 -2.119805 0.771606 -0.578237 19 1 0 -2.112279 1.151534 -1.618060 20 1 0 -3.052101 1.155475 -0.128125 21 6 0 -2.119933 -0.771344 -0.578347 22 1 0 -2.112430 -1.151127 -1.618226 23 1 0 -3.052313 -1.155124 -0.128330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.376165 0.000000 3 H 3.190519 1.095446 0.000000 4 C 1.443125 1.538120 2.283664 0.000000 5 H 2.032649 2.283693 2.610461 1.095432 0.000000 6 O 2.316807 1.443151 2.032638 2.376171 3.190570 7 C 1.444825 2.358730 3.167074 2.358724 3.167111 8 H 2.083760 2.947563 3.899805 2.947560 3.899820 9 H 2.063133 3.159400 3.733537 3.159384 3.733583 10 C 3.430118 2.543749 3.469209 2.921927 3.942472 11 H 4.086938 3.279523 4.158834 3.836148 4.900774 12 C 3.597371 1.734515 2.309795 2.654141 3.490635 13 H 4.411460 2.321381 2.566669 3.578539 4.379003 14 C 2.941579 2.921978 3.942556 2.543839 3.469232 15 H 3.276917 3.836215 4.900865 3.279647 4.158901 16 C 2.619731 2.654298 3.490812 1.734743 2.309921 17 H 2.879222 3.578650 4.379125 2.321552 2.566762 18 C 4.296409 2.574696 2.826076 3.000398 3.466152 19 H 4.665392 2.699140 2.500890 3.290452 3.502145 20 H 5.291589 3.585750 3.813422 4.051161 4.535834 21 C 3.858109 3.000458 3.466265 2.574799 2.826106 22 H 4.053595 3.290530 3.502280 2.699215 2.500905 23 H 4.759071 4.051213 4.535927 3.585899 3.813500 6 7 8 9 10 6 O 0.000000 7 C 1.444816 0.000000 8 H 2.083763 1.098628 0.000000 9 H 2.063128 1.098289 1.862913 0.000000 10 C 2.941515 3.262169 2.901359 4.341467 0.000000 11 H 3.276794 3.578936 2.975395 4.578365 1.081480 12 C 2.619568 3.489433 3.570615 4.474275 1.490088 13 H 2.879075 4.010728 4.075941 4.887640 2.181111 14 C 3.430206 3.262248 2.901424 4.341544 1.343794 15 H 4.087042 3.579056 2.975496 4.578484 2.151703 16 C 3.597555 3.489601 3.570732 4.474448 2.397146 17 H 4.411604 4.010870 4.076042 4.887785 3.352206 18 C 3.858053 4.624442 4.812511 5.597490 2.539218 19 H 4.053565 4.999502 5.388342 5.850139 3.462834 20 H 4.758949 5.543069 5.588642 6.551687 2.946768 21 C 4.296496 4.624510 4.812559 5.597562 2.919083 22 H 4.665488 4.999560 5.388375 5.850204 3.883997 23 H 5.291679 5.543177 5.588735 6.551799 3.433461 11 12 13 14 15 11 H 0.000000 12 C 2.228831 0.000000 13 H 2.468488 1.099753 0.000000 14 C 2.151704 2.397172 3.352214 0.000000 15 H 2.574969 3.424080 4.302389 1.081481 0.000000 16 C 3.424057 2.623945 3.723264 1.490066 2.228822 17 H 4.302389 3.723250 4.822204 2.181120 2.468525 18 C 3.437811 1.537812 2.205936 2.919083 3.973872 19 H 4.316656 2.162707 2.528845 3.884010 4.956094 20 H 3.657837 2.197238 2.552144 3.433427 4.396546 21 C 3.973867 2.532493 3.508081 2.539222 3.437825 22 H 4.956077 3.274037 4.183174 3.462823 4.316653 23 H 4.396571 3.300137 4.201883 2.946811 3.657901 16 17 18 19 20 16 C 0.000000 17 H 1.099741 0.000000 18 C 2.532466 3.508069 0.000000 19 H 3.274035 4.183154 1.107084 0.000000 20 H 3.300086 4.201886 1.104143 1.761587 0.000000 21 C 1.537793 2.205943 1.542950 2.185984 2.187297 22 H 2.162687 2.528807 2.185985 2.302661 2.902377 23 H 2.197237 2.552228 2.187298 2.902349 2.310599 21 22 23 21 C 0.000000 22 H 1.107086 0.000000 23 H 1.104144 1.761586 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): 2.0010081 1.1201467 1.0242309 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 384.6098791637 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000234 0.000000 0.000164 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.880028186885E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.91D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.78D-06 Max=7.91D-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 8 -0.006541986 0.002469599 -0.002296338 2 6 -0.033680067 0.010369876 0.031008627 3 1 0.000684469 -0.002587557 -0.000057592 4 6 -0.033703274 -0.010386884 0.031024825 5 1 0.000685119 0.002587332 -0.000057053 6 8 -0.006543830 -0.002470518 -0.002297380 7 6 -0.006501765 -0.000000725 -0.001818853 8 1 -0.000197152 0.000000111 -0.000086972 9 1 -0.000574201 -0.000000045 -0.000337151 10 6 0.001626261 -0.001491023 0.000538104 11 1 -0.004140342 0.000919527 0.000551886 12 6 0.040385642 -0.011959475 -0.029870350 13 1 0.001307873 -0.000649350 -0.000839527 14 6 0.001625842 0.001493178 0.000538373 15 1 -0.004141167 -0.000918921 0.000551835 16 6 0.040414499 0.011973885 -0.029888504 17 1 0.001309457 0.000650091 -0.000840447 18 6 0.003913254 -0.000255884 -0.000235069 19 1 -0.001745191 0.000030161 0.000045529 20 1 0.001823163 0.000544651 0.002278276 21 6 0.003915306 0.000257066 -0.000236168 22 1 -0.001745556 -0.000029593 0.000045300 23 1 0.001823647 -0.000545503 0.002278651 ------------------------------------------------------------------- Cartesian Forces: Max 0.040414499 RMS 0.012051838 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 = 0.000005701 at pt 19 Maximum DWI gradient std dev = 0.001440376 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.83634 # 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 8 0 1.703016 -1.157709 -0.255694 2 6 0 0.429557 0.772820 -0.822680 3 1 0 0.380442 1.293804 -1.787520 4 6 0 0.429516 -0.772667 -0.822849 5 1 0 0.380298 -1.293477 -1.787763 6 8 0 1.703107 1.157669 -0.255450 7 6 0 2.348126 -0.000101 0.317745 8 1 0 2.195065 -0.000217 1.405732 9 1 0 3.393168 -0.000107 -0.020511 10 6 0 -0.625077 0.671246 1.472415 11 1 0 -0.348524 1.291572 2.313250 12 6 0 -0.862918 1.307501 0.139623 13 1 0 -0.844687 2.408225 0.171737 14 6 0 -0.625185 -0.671516 1.472321 15 1 0 -0.348713 -1.292001 2.313068 16 6 0 -0.863152 -1.307519 0.139452 17 1 0 -0.844976 -2.408240 0.171317 18 6 0 -2.118076 0.771503 -0.578294 19 1 0 -2.120442 1.151846 -1.617727 20 1 0 -3.043367 1.157929 -0.117161 21 6 0 -2.118203 -0.771241 -0.578405 22 1 0 -2.120595 -1.151436 -1.617893 23 1 0 -3.043576 -1.157582 -0.117363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.381200 0.000000 3 H 3.178932 1.097612 0.000000 4 C 1.446279 1.545487 2.281074 0.000000 5 H 2.028608 2.281096 2.587281 1.097600 0.000000 6 O 2.315378 1.446301 2.028599 2.381212 3.178982 7 C 1.443973 2.361965 3.158815 2.361964 3.158850 8 H 2.083804 2.946256 3.894124 2.946254 3.894139 9 H 2.062030 3.166051 3.724654 3.166043 3.724698 10 C 3.428040 2.527851 3.467827 2.909517 3.936963 11 H 4.099667 3.272395 4.165059 3.834259 4.902242 12 C 3.580162 1.697764 2.293472 2.631319 3.467780 13 H 4.403337 2.299372 2.565456 3.568034 4.363809 14 C 2.939888 2.909573 3.937046 2.527930 3.467850 15 H 3.290313 3.834332 4.902333 3.272510 4.165126 16 C 2.600730 2.631465 3.467943 1.697964 2.293583 17 H 2.870266 3.568138 4.363922 2.299521 2.565539 18 C 4.292630 2.559328 2.824467 2.989062 3.459600 19 H 4.669905 2.697825 2.510658 3.292092 3.501746 20 H 5.282947 3.564726 3.811959 4.035606 4.530099 21 C 3.854246 2.989126 3.459710 2.559419 2.824498 22 H 4.059018 3.292173 3.501879 2.697894 2.510677 23 H 4.748607 4.035663 4.530189 3.564862 3.812036 6 7 8 9 10 6 O 0.000000 7 C 1.443964 0.000000 8 H 2.083806 1.098701 0.000000 9 H 2.062025 1.098422 1.862692 0.000000 10 C 2.939824 3.259433 2.899743 4.338875 0.000000 11 H 3.290188 3.594771 2.993685 4.595121 1.080875 12 C 2.600580 3.471650 3.558711 4.455307 1.495902 13 H 2.870128 4.001925 4.069819 4.878160 2.181075 14 C 3.428127 3.259512 2.899808 4.338952 1.342762 15 H 4.099771 3.594893 2.993788 4.595242 2.153465 16 C 3.580333 3.471806 3.558819 4.455465 2.397703 17 H 4.403471 4.002059 4.069914 4.878296 3.350290 18 C 3.854191 4.620088 4.809895 5.592881 2.538603 19 H 4.058985 5.004112 5.393714 5.854742 3.466420 20 H 4.748488 5.531580 5.576888 6.540595 2.934576 21 C 4.292715 4.620155 4.809943 5.592951 2.918228 22 H 4.670001 5.004172 5.393750 5.854808 3.886997 23 H 5.283035 5.531684 5.576977 6.540704 3.423616 11 12 13 14 15 11 H 0.000000 12 C 2.233722 0.000000 13 H 2.465597 1.101343 0.000000 14 C 2.153466 2.397730 3.350299 0.000000 15 H 2.583573 3.427197 4.303830 1.080876 0.000000 16 C 3.427173 2.615021 3.715930 1.495884 2.233717 17 H 4.303829 3.715919 4.816464 2.181084 2.465636 18 C 3.429696 1.542115 2.205204 2.918227 3.968459 19 H 4.314139 2.166535 2.531446 3.887009 4.956063 20 H 3.631383 2.200606 2.545761 3.423584 4.378279 21 C 3.968454 2.532286 3.506217 2.538607 3.429708 22 H 4.956048 3.273680 4.183527 3.466410 4.314137 23 H 4.378304 3.301203 4.199246 2.934616 3.631439 16 17 18 19 20 16 C 0.000000 17 H 1.101331 0.000000 18 C 2.532258 3.506204 0.000000 19 H 3.273673 4.183504 1.106836 0.000000 20 H 3.301155 4.199250 1.103691 1.761682 0.000000 21 C 1.542098 2.205211 1.542744 2.185968 2.188692 22 H 2.166515 2.531409 2.185970 2.303282 2.904629 23 H 2.200611 2.545844 2.188693 2.904604 2.315511 21 22 23 21 C 0.000000 22 H 1.106837 0.000000 23 H 1.103691 1.761681 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): 2.0072507 1.1252428 1.0279804 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 385.0176422743 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000273 0.000000 0.000197 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.953094580926E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.82D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.74D-05 Max=5.41D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.87D-06 Max=6.89D-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=5.93D-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 8 -0.007098374 0.002280651 -0.002052050 2 6 -0.028686066 0.007962686 0.026952702 3 1 0.000311977 -0.002324529 0.000103253 4 6 -0.028710320 -0.007980117 0.026970667 5 1 0.000312334 0.002324036 0.000104111 6 8 -0.007099621 -0.002282175 -0.002053569 7 6 -0.006592256 -0.000000984 -0.001733988 8 1 -0.000223958 0.000000135 -0.000086496 9 1 -0.000588393 -0.000000102 -0.000336222 10 6 0.001101384 -0.001016927 -0.000323074 11 1 -0.003975537 0.000830177 0.000405529 12 6 0.035825965 -0.010129097 -0.025504604 13 1 0.001361858 -0.000559121 -0.000856347 14 6 0.001101579 0.001019509 -0.000324046 15 1 -0.003976335 -0.000829656 0.000405287 16 6 0.035857984 0.010144629 -0.025525166 17 1 0.001363475 0.000559972 -0.000857301 18 6 0.004657674 -0.000242201 -0.000054374 19 1 -0.001669741 0.000092651 0.000118502 20 1 0.001867434 0.000470682 0.002291990 21 6 0.004660933 0.000243507 -0.000055693 22 1 -0.001670237 -0.000092080 0.000118277 23 1 0.001868242 -0.000471646 0.002292612 ------------------------------------------------------------------- Cartesian Forces: Max 0.035857984 RMS 0.010490519 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 = 0.000006140 at pt 19 Maximum DWI gradient std dev = 0.001655952 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 3.09417 # 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 8 0 1.700463 -1.156959 -0.256361 2 6 0 0.417455 0.775974 -0.811172 3 1 0 0.381315 1.281860 -1.786983 4 6 0 0.417403 -0.775829 -0.811332 5 1 0 0.381172 -1.281537 -1.787221 6 8 0 1.700553 1.156918 -0.256118 7 6 0 2.345050 -0.000101 0.316966 8 1 0 2.193732 -0.000216 1.405263 9 1 0 3.389882 -0.000108 -0.022359 10 6 0 -0.624710 0.670841 1.472082 11 1 0 -0.369919 1.296046 2.315401 12 6 0 -0.847413 1.303269 0.128820 13 1 0 -0.837073 2.405482 0.167038 14 6 0 -0.624817 -0.671110 1.471987 15 1 0 -0.370113 -1.296472 2.315217 16 6 0 -0.847631 -1.303280 0.128639 17 1 0 -0.837353 -2.405492 0.166613 18 6 0 -2.115737 0.771397 -0.578252 19 1 0 -2.129393 1.152560 -1.616931 20 1 0 -3.033136 1.160304 -0.104474 21 6 0 -2.115863 -0.771134 -0.578363 22 1 0 -2.129549 -1.152146 -1.617098 23 1 0 -3.033339 -1.159962 -0.104673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.385405 0.000000 3 H 3.167143 1.099743 0.000000 4 C 1.448964 1.551803 2.277560 0.000000 5 H 2.024742 2.277574 2.563397 1.099733 0.000000 6 O 2.313878 1.448981 2.024735 2.385425 3.167193 7 C 1.443093 2.364447 3.150600 2.364452 3.150634 8 H 2.083834 2.944523 3.888317 2.944523 3.888330 9 H 2.060874 3.171727 3.716022 3.171728 3.716065 10 C 3.425609 2.512052 3.465102 2.897039 3.930221 11 H 4.113111 3.265867 4.170625 3.832624 4.903018 12 C 3.562690 1.661781 2.276078 2.608888 3.444105 13 H 4.394240 2.277286 2.562263 3.556917 4.347109 14 C 2.937714 2.897102 3.930303 2.512118 3.465123 15 H 3.304506 3.832702 4.903109 3.265970 4.170689 16 C 2.581166 2.609020 3.444251 1.661945 2.276170 17 H 2.859764 3.557012 4.347212 2.277409 2.562332 18 C 4.287838 2.543882 2.820793 2.977421 3.451189 19 H 4.674701 2.697685 2.519780 3.294517 3.500966 20 H 5.272545 3.543121 3.808422 4.019263 4.522358 21 C 3.849271 2.977489 3.451295 2.543960 2.820821 22 H 4.064557 3.294601 3.501097 2.697747 2.519803 23 H 4.736233 4.019325 4.522447 3.543240 3.808495 6 7 8 9 10 6 O 0.000000 7 C 1.443085 0.000000 8 H 2.083835 1.098766 0.000000 9 H 2.060870 1.098552 1.862493 0.000000 10 C 2.937651 3.256367 2.897999 4.335952 0.000000 11 H 3.304379 3.611758 3.013462 4.613160 1.080271 12 C 2.581033 3.453403 3.546399 4.435800 1.501304 13 H 2.859637 3.991894 4.062803 4.867226 2.181104 14 C 3.425695 3.256445 2.898063 4.336027 1.341951 15 H 4.113216 3.611882 3.013569 4.613283 2.155463 16 C 3.562844 3.453542 3.546496 4.435941 2.398268 17 H 4.394364 3.992017 4.062891 4.867351 3.348625 18 C 3.849217 4.614677 4.806375 5.587136 2.537153 19 H 4.064520 5.008915 5.399256 5.859497 3.469600 20 H 4.736119 5.518064 5.562936 6.527516 2.919866 21 C 4.287920 4.614742 4.806422 5.587204 2.916703 22 H 4.674798 5.008977 5.399294 5.859566 3.889841 23 H 5.272628 5.518163 5.563020 6.527619 3.411670 11 12 13 14 15 11 H 0.000000 12 C 2.238122 0.000000 13 H 2.462630 1.102924 0.000000 14 C 2.155464 2.398296 3.348636 0.000000 15 H 2.592519 3.430278 4.305484 1.080272 0.000000 16 C 3.430253 2.606549 3.708976 1.501289 2.238122 17 H 4.305481 3.708967 4.810974 2.181113 2.462668 18 C 3.419995 1.546442 2.204693 2.916702 3.961748 19 H 4.310403 2.171136 2.534255 3.889850 4.955261 20 H 3.600965 2.202782 2.539070 3.411643 4.356873 21 C 3.961745 2.532236 3.504542 2.537156 3.420004 22 H 4.955249 3.274319 4.184538 3.469591 4.310400 23 H 4.356896 3.301560 4.196404 2.919899 3.601010 16 17 18 19 20 16 C 0.000000 17 H 1.102914 0.000000 18 C 2.532207 3.504527 0.000000 19 H 3.274306 4.184510 1.106492 0.000000 20 H 3.301517 4.196409 1.103328 1.761912 0.000000 21 C 1.546429 2.204700 1.542531 2.186185 2.190071 22 H 2.171118 2.534220 2.186187 2.304706 2.907219 23 H 2.202793 2.539152 2.190073 2.907198 2.320266 21 22 23 21 C 0.000000 22 H 1.106494 0.000000 23 H 1.103328 1.761911 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): 2.0137016 1.1307651 1.0320314 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 385.4642803705 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000319 0.000000 0.000235 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101553266062 A.U. after 11 cycles NFock= 10 Conv=0.64D-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=5.70D-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 8 -0.007374070 0.001982280 -0.001749239 2 6 -0.022609861 0.005451651 0.021791428 3 1 0.000027003 -0.002005224 0.000165035 4 6 -0.022632720 -0.005468234 0.021809389 5 1 0.000027113 0.002004463 0.000166098 6 8 -0.007374693 -0.001984540 -0.001751294 7 6 -0.006507755 -0.000001281 -0.001589963 8 1 -0.000251630 0.000000152 -0.000083475 9 1 -0.000586612 -0.000000163 -0.000323481 10 6 0.000494928 -0.000637167 -0.000979647 11 1 -0.003707656 0.000705415 0.000265636 12 6 0.029943875 -0.007755920 -0.020320239 13 1 0.001353633 -0.000426428 -0.000817951 14 6 0.000495939 0.000640172 -0.000981942 15 1 -0.003708366 -0.000705010 0.000265177 16 6 0.029976551 0.007771556 -0.020341429 17 1 0.001355241 0.000427331 -0.000818909 18 6 0.005229637 -0.000193273 0.000232147 19 1 -0.001529410 0.000151254 0.000197420 20 1 0.001836753 0.000363446 0.002218281 21 6 0.005234188 0.000194721 0.000230597 22 1 -0.001529999 -0.000150702 0.000197215 23 1 0.001837913 -0.000364498 0.002219142 ------------------------------------------------------------------- Cartesian Forces: Max 0.029976551 RMS 0.008568676 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 = 0.000006560 at pt 19 Maximum DWI gradient std dev = 0.002175907 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 3.35197 # 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 8 0 1.697218 -1.156181 -0.257050 2 6 0 0.406112 0.778456 -0.800087 3 1 0 0.380769 1.269322 -1.786206 4 6 0 0.406047 -0.778320 -0.800237 5 1 0 0.380626 -1.269005 -1.786436 6 8 0 1.697309 1.156139 -0.256807 7 6 0 2.341303 -0.000102 0.316096 8 1 0 2.191857 -0.000215 1.404709 9 1 0 3.385845 -0.000109 -0.024530 10 6 0 -0.624643 0.670533 1.471342 11 1 0 -0.394453 1.300708 2.317285 12 6 0 -0.831765 1.299498 0.118517 13 1 0 -0.827827 2.403092 0.161630 14 6 0 -0.624750 -0.670800 1.471246 15 1 0 -0.394651 -1.301132 2.317097 16 6 0 -0.831964 -1.299500 0.118324 17 1 0 -0.828096 -2.403095 0.161198 18 6 0 -2.112527 0.771305 -0.577986 19 1 0 -2.139382 1.153849 -1.615405 20 1 0 -3.020905 1.162422 -0.089408 21 6 0 -2.112649 -0.771040 -0.578099 22 1 0 -2.139542 -1.153432 -1.615574 23 1 0 -3.021099 -1.162088 -0.089600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.388444 0.000000 3 H 3.155063 1.101827 0.000000 4 C 1.450846 1.556776 2.272798 0.000000 5 H 2.021179 2.272803 2.538327 1.101820 0.000000 6 O 2.312320 1.450857 2.021175 2.388473 3.155114 7 C 1.442172 2.365793 3.142420 2.365805 3.142452 8 H 2.083835 2.942165 3.882486 2.942167 3.882498 9 H 2.059619 3.175919 3.707485 3.175930 3.707526 10 C 3.422757 2.496697 3.461361 2.884713 3.922435 11 H 4.127784 3.260623 4.176193 3.831723 4.903540 12 C 3.545020 1.627162 2.258122 2.587202 3.419934 13 H 4.384014 2.255426 2.557382 3.545281 4.328928 14 C 2.934985 2.884783 3.922516 2.496746 3.461376 15 H 3.320115 3.831807 4.903631 3.260709 4.176251 16 C 2.560900 2.587317 3.420058 1.627285 2.258189 17 H 2.847269 3.545364 4.329017 2.255519 2.557430 18 C 4.281631 2.528423 2.815020 2.965459 3.440789 19 H 4.679837 2.699112 2.528570 3.298028 3.499988 20 H 5.259725 3.520929 3.802885 4.001969 4.512445 21 C 3.842720 2.965531 3.440891 2.528484 2.815044 22 H 4.070176 3.298115 3.500117 2.699168 2.528597 23 H 4.721292 4.002034 4.512530 3.521025 3.802949 6 7 8 9 10 6 O 0.000000 7 C 1.442165 0.000000 8 H 2.083835 1.098823 0.000000 9 H 2.059616 1.098679 1.862346 0.000000 10 C 2.934923 3.252872 2.896034 4.332599 0.000000 11 H 3.319988 3.630596 3.035489 4.633237 1.079688 12 C 2.560788 3.434582 3.533530 4.415618 1.506198 13 H 2.847155 3.980275 4.054580 4.854387 2.181374 14 C 3.422839 3.252948 2.896098 4.332672 1.341332 15 H 4.127888 3.630720 3.035599 4.633360 2.157698 16 C 3.545153 3.434701 3.533613 4.415738 2.398889 17 H 4.384125 3.980384 4.054660 4.854497 3.347396 18 C 3.842669 4.607716 4.801462 5.579739 2.534502 19 H 4.070134 5.013864 5.404867 5.864354 3.472181 20 H 4.721187 5.501742 5.545898 6.511692 2.901718 21 C 4.281709 4.607777 4.801506 5.579804 2.914190 22 H 4.679935 5.013929 5.404908 5.864425 3.892406 23 H 5.259801 5.501832 5.545973 6.511787 3.396769 11 12 13 14 15 11 H 0.000000 12 C 2.241835 0.000000 13 H 2.459657 1.104443 0.000000 14 C 2.157698 2.398917 3.347409 0.000000 15 H 2.601840 3.433380 4.307546 1.079689 0.000000 16 C 3.433355 2.598997 3.702847 1.506187 2.241840 17 H 4.307542 3.702841 4.806187 2.181381 2.459695 18 C 3.408026 1.550630 2.204589 2.914189 3.953176 19 H 4.304927 2.176594 2.537447 3.892412 4.953341 20 H 3.565045 2.203260 2.532167 3.396748 4.331001 21 C 3.953174 2.532403 3.503296 2.534503 3.408030 22 H 4.953334 3.276311 4.186635 3.472174 4.304923 23 H 4.331019 3.300894 4.193336 2.901740 3.565074 16 17 18 19 20 16 C 0.000000 17 H 1.104435 0.000000 18 C 2.532374 3.503280 0.000000 19 H 3.276290 4.186603 1.106029 0.000000 20 H 3.300859 4.193343 1.103101 1.762334 0.000000 21 C 1.550621 2.204595 1.542345 2.186760 2.191352 22 H 2.176580 2.537414 2.186762 2.307281 2.910182 23 H 2.203276 2.532244 2.191354 2.910167 2.324509 21 22 23 21 C 0.000000 22 H 1.106030 0.000000 23 H 1.103101 1.762333 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): 2.0202428 1.1368545 1.0364854 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 385.9553071732 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000378 0.000000 0.000283 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.106519793265 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.84D-04 Max=2.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.59D-05 Max=4.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.90D-06 Max=4.69D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.32D-06 Max=1.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.32D-08 Max=2.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.56D-09 Max=4.67D-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 8 -0.007218915 0.001538663 -0.001376629 2 6 -0.015599326 0.002941397 0.015517210 3 1 -0.000153277 -0.001616550 0.000130301 4 6 -0.015617318 -0.002955305 0.015532492 5 1 -0.000153296 0.001615601 0.000131373 6 8 -0.007219008 -0.001541784 -0.001379252 7 6 -0.006165517 -0.000001587 -0.001361084 8 1 -0.000279481 0.000000152 -0.000076252 9 1 -0.000559966 -0.000000218 -0.000291178 10 6 -0.000223729 -0.000323077 -0.001370743 11 1 -0.003303268 0.000532756 0.000139017 12 6 0.022801901 -0.004898605 -0.014414382 13 1 0.001266183 -0.000255651 -0.000713587 14 6 -0.000221749 0.000326465 -0.001374258 15 1 -0.003303805 -0.000532478 0.000138342 16 6 0.022831400 0.004912722 -0.014433470 17 1 0.001267695 0.000256498 -0.000714487 18 6 0.005529092 -0.000097589 0.000655242 19 1 -0.001308196 0.000197553 0.000279021 20 1 0.001701531 0.000218818 0.002024461 21 6 0.005534837 0.000099158 0.000653505 22 1 -0.001308804 -0.000197048 0.000278864 23 1 0.001703014 -0.000219893 0.002025493 ------------------------------------------------------------------- Cartesian Forces: Max 0.022831400 RMS 0.006325956 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 = 0.000006691 at pt 19 Maximum DWI gradient std dev = 0.003331711 at pt 73 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 3.60965 # 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 8 0 1.692941 -1.155425 -0.257760 2 6 0 0.396185 0.779973 -0.790108 3 1 0 0.378825 1.255960 -1.785875 4 6 0 0.396109 -0.779846 -0.790247 5 1 0 0.378682 -1.255653 -1.786096 6 8 0 1.693032 1.155380 -0.257519 7 6 0 2.336461 -0.000104 0.315113 8 1 0 2.188934 -0.000214 1.404034 9 1 0 3.380609 -0.000112 -0.027106 10 6 0 -0.625221 0.670327 1.470100 11 1 0 -0.424054 1.305444 2.319087 12 6 0 -0.816061 1.296692 0.109093 13 1 0 -0.816160 2.401519 0.155437 14 6 0 -0.625326 -0.670590 1.470001 15 1 0 -0.424255 -1.305866 2.318892 16 6 0 -0.816238 -1.296683 0.108886 17 1 0 -0.816415 -2.401515 0.154997 18 6 0 -2.107909 0.771275 -0.577178 19 1 0 -2.150752 1.156038 -1.612572 20 1 0 -3.005875 1.163824 -0.070826 21 6 0 -2.108026 -0.771009 -0.577292 22 1 0 -2.150918 -1.155616 -1.612743 23 1 0 -3.006054 -1.163501 -0.071007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.389714 0.000000 3 H 3.142740 1.103820 0.000000 4 C 1.451336 1.559819 2.266293 0.000000 5 H 2.018201 2.266290 2.511613 1.103817 0.000000 6 O 2.310806 1.451342 2.018199 2.389751 3.142793 7 C 1.441204 2.365312 3.134357 2.365331 3.134388 8 H 2.083767 2.938860 3.876853 2.938864 3.876864 9 H 2.058197 3.177655 3.698878 3.177674 3.698918 10 C 3.419466 2.482707 3.457232 2.873202 3.914082 11 H 4.144597 3.258221 4.183035 3.832631 4.904706 12 C 3.527400 1.595337 2.240606 2.567134 3.396118 13 H 4.372433 2.234558 2.551271 3.533412 4.309537 14 C 2.931653 2.873275 3.914160 2.482738 3.457239 15 H 3.338306 3.832718 4.904794 3.258288 4.183080 16 C 2.539756 2.567227 3.396216 1.595414 2.240642 17 H 2.831956 3.533480 4.309606 2.234616 2.551294 18 C 4.273250 2.513147 2.807083 2.953216 3.428273 19 H 4.685334 2.702733 2.537475 3.303085 3.499201 20 H 5.243352 3.498389 3.795534 3.983581 4.500139 21 C 3.833697 2.953288 3.428368 2.513190 2.807100 22 H 4.075688 3.303175 3.499325 2.702785 2.537506 23 H 4.702712 3.983645 4.500219 3.498459 3.795585 6 7 8 9 10 6 O 0.000000 7 C 1.441199 0.000000 8 H 2.083765 1.098869 0.000000 9 H 2.058196 1.098799 1.862325 0.000000 10 C 2.931594 3.248852 2.893693 4.328717 0.000000 11 H 3.338184 3.652507 3.061007 4.656668 1.079176 12 C 2.539669 3.415043 3.519777 4.394575 1.510329 13 H 2.831861 3.966397 4.044490 4.838804 2.182161 14 C 3.419544 3.248923 2.893755 4.328786 1.340917 15 H 4.144700 3.652629 3.061119 4.656790 2.160132 16 C 3.527506 3.415137 3.519843 4.394669 2.399691 17 H 4.372528 3.966490 4.044560 4.838895 3.346978 18 C 3.833650 4.598221 4.794086 5.569691 2.529803 19 H 4.075641 5.018737 5.410149 5.869101 3.473619 20 H 4.702622 5.481262 5.524150 6.491829 2.878456 21 C 4.273321 4.598277 4.794126 5.569749 2.909978 22 H 4.685433 5.018806 5.410195 5.869176 3.894321 23 H 5.243416 5.481337 5.524209 6.491908 3.377322 11 12 13 14 15 11 H 0.000000 12 C 2.244509 0.000000 13 H 2.456931 1.105799 0.000000 14 C 2.160132 2.399718 3.346991 0.000000 15 H 2.611310 3.436572 4.310317 1.079176 0.000000 16 C 3.436548 2.593374 3.698495 1.510322 2.244517 17 H 4.310311 3.698491 4.803034 2.182166 2.456965 18 C 3.392500 1.554318 2.205230 2.909978 3.941627 19 H 4.296715 2.182961 2.541302 3.894323 4.949563 20 H 3.521014 2.201207 2.525458 3.377312 4.298242 21 C 3.941628 2.532920 3.502963 2.529801 3.392497 22 H 4.949562 3.280301 4.190615 3.473613 4.296707 23 H 4.298252 3.298645 4.190022 2.878460 3.521018 16 17 18 19 20 16 C 0.000000 17 H 1.105794 0.000000 18 C 2.532893 3.502946 0.000000 19 H 3.280273 4.190578 1.105405 0.000000 20 H 3.298621 4.190033 1.103100 1.763030 0.000000 21 C 1.554314 2.205234 1.542284 2.187954 2.192309 22 H 2.182952 2.541273 2.187956 2.311654 2.913462 23 H 2.201226 2.525525 2.192312 2.913456 2.327325 21 22 23 21 C 0.000000 22 H 1.105405 0.000000 23 H 1.103100 1.763029 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): 2.0265371 1.1437474 1.0415040 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 386.4957835561 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000464 0.000000 0.000356 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) = -0.110049302663 A.U. after 11 cycles NFock= 10 Conv=0.72D-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=2.86D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.76D-06 Max=5.04D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.75D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.87D-08 Max=2.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-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 8 -0.006373029 0.000905501 -0.000923065 2 6 -0.008230618 0.000743893 0.008394862 3 1 -0.000209894 -0.001135918 0.000015630 4 6 -0.008239954 -0.000752936 0.008404231 5 1 -0.000209853 0.001134996 0.000016425 6 8 -0.006372885 -0.000909539 -0.000926210 7 6 -0.005417239 -0.000001804 -0.001003083 8 1 -0.000304260 0.000000121 -0.000061685 9 1 -0.000491933 -0.000000247 -0.000223983 10 6 -0.001075570 -0.000058647 -0.001394846 11 1 -0.002706834 0.000295047 0.000029557 12 6 0.014812887 -0.001823294 -0.008194969 13 1 0.001075584 -0.000066305 -0.000530681 14 6 -0.001072601 0.000062287 -0.001399102 15 1 -0.002707069 -0.000294873 0.000028748 16 6 0.014834462 0.001833745 -0.008208663 17 1 0.001076841 0.000066953 -0.000531405 18 6 0.005367205 0.000054571 0.001241918 19 1 -0.000982894 0.000213628 0.000354883 20 1 0.001417882 0.000039848 0.001657713 21 6 0.005373625 -0.000053003 0.001240187 22 1 -0.000983382 -0.000213208 0.000354807 23 1 0.001419530 -0.000040816 0.001658730 ------------------------------------------------------------------- Cartesian Forces: Max 0.014834462 RMS 0.003943588 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 = 0.000005907 at pt 28 Maximum DWI gradient std dev = 0.006060230 at pt 73 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25720 NET REACTION COORDINATE UP TO THIS POINT = 3.86685 # 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 8 0 1.687206 -1.154931 -0.258442 2 6 0 0.389233 0.780100 -0.783396 3 1 0 0.375828 1.242458 -1.787498 4 6 0 0.389149 -0.779982 -0.783528 5 1 0 0.375688 -1.242162 -1.787711 6 8 0 1.687297 1.154882 -0.258204 7 6 0 2.329810 -0.000106 0.314104 8 1 0 2.183690 -0.000212 1.403247 9 1 0 3.373514 -0.000116 -0.029788 10 6 0 -0.627478 0.670265 1.468278 11 1 0 -0.461438 1.309472 2.321374 12 6 0 -0.800776 1.296006 0.101560 13 1 0 -0.800840 2.401771 0.148806 14 6 0 -0.627578 -0.670524 1.468173 15 1 0 -0.461640 -1.309892 2.321166 16 6 0 -0.800930 -1.295986 0.101338 17 1 0 -0.801078 -2.401758 0.148357 18 6 0 -2.100900 0.771454 -0.574882 19 1 0 -2.163353 1.159573 -1.607154 20 1 0 -2.987419 1.163301 -0.047463 21 6 0 -2.101008 -0.771186 -0.574997 22 1 0 -2.163524 -1.159146 -1.607326 23 1 0 -2.987574 -1.162992 -0.047628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.388443 0.000000 3 H 3.131326 1.105520 0.000000 4 C 1.449570 1.560083 2.257963 0.000000 5 H 2.016520 2.257959 2.484620 1.105520 0.000000 6 O 2.309813 1.449572 2.016522 2.388483 3.131378 7 C 1.440267 2.362005 3.127098 2.362026 3.127127 8 H 2.083526 2.934344 3.872138 2.934349 3.872147 9 H 2.056579 3.175311 3.690482 3.175335 3.690520 10 C 3.416236 2.473015 3.454578 2.864853 3.907068 11 H 4.164781 3.262433 4.193845 3.837934 4.908787 12 C 3.510947 1.570167 2.226163 2.551280 3.375753 13 H 4.359628 2.217000 2.545158 3.522624 4.290987 14 C 2.928152 2.864922 3.907136 2.473029 3.454575 15 H 3.360942 3.838015 4.908866 3.262480 4.193873 16 C 2.517967 2.551347 3.375819 1.570202 2.226170 17 H 2.812761 3.522673 4.291032 2.217027 2.545152 18 C 4.261554 2.498862 2.797582 2.941230 3.414541 19 H 4.690710 2.708924 2.546926 3.309910 3.499666 20 H 5.222148 3.477098 3.787534 3.964764 4.486112 21 C 3.820737 2.941295 3.414621 2.498889 2.797591 22 H 4.080151 3.310000 3.499781 2.708976 2.546964 23 H 4.679538 3.964818 4.486180 3.477141 3.787570 6 7 8 9 10 6 O 0.000000 7 C 1.440263 0.000000 8 H 2.083523 1.098901 0.000000 9 H 2.056580 1.098900 1.862598 0.000000 10 C 2.928102 3.244545 2.890750 4.324530 0.000000 11 H 3.360831 3.679021 3.091106 4.685066 1.078855 12 C 2.517906 3.394945 3.504513 4.372858 1.513110 13 H 2.812689 3.949343 4.031199 4.819356 2.183844 14 C 3.416304 3.244608 2.890807 4.324590 1.340789 15 H 4.164876 3.679135 3.091215 4.685180 2.162393 16 C 3.511025 3.395012 3.504562 4.372923 2.400990 17 H 4.359701 3.949414 4.031255 4.819424 3.348082 18 C 3.820698 4.584407 4.781859 5.555327 2.521054 19 H 4.080097 5.022410 5.413354 5.872807 3.472264 20 H 4.679471 5.455013 5.495333 6.466477 2.847784 21 C 4.261614 4.584454 4.781892 5.555376 2.902421 22 H 4.690808 5.022481 5.413405 5.872884 3.894294 23 H 5.222193 5.455065 5.495368 6.466533 3.350949 11 12 13 14 15 11 H 0.000000 12 C 2.245642 0.000000 13 H 2.455272 1.106774 0.000000 14 C 2.162391 2.401014 3.348095 0.000000 15 H 2.619365 3.439822 4.314006 1.078854 0.000000 16 C 3.439800 2.591991 3.698061 1.513106 2.245651 17 H 4.313999 3.698060 4.803529 2.183847 2.455298 18 C 3.371290 1.556615 2.207218 2.902421 3.925082 19 H 4.283960 2.189733 2.546152 3.894290 4.942245 20 H 3.466025 2.195728 2.520606 3.350957 4.255191 21 C 3.925085 2.534090 3.504566 2.521046 3.371275 22 H 4.942252 3.287117 4.197742 3.472258 4.283945 23 H 4.255186 3.294088 4.186636 2.847764 3.465993 16 17 18 19 20 16 C 0.000000 17 H 1.106772 0.000000 18 C 2.534068 3.504552 0.000000 19 H 3.287082 4.197701 1.104592 0.000000 20 H 3.294080 4.186654 1.103463 1.764011 0.000000 21 C 1.556614 2.207221 1.542640 2.190221 2.192318 22 H 2.189731 2.546128 2.190223 2.318719 2.916459 23 H 2.195744 2.520658 2.192320 2.916465 2.326293 21 22 23 21 C 0.000000 22 H 1.104592 0.000000 23 H 1.103463 1.764010 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): 2.0313954 1.1516311 1.0471785 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 387.0641512260 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000580 0.000000 0.000476 Rot= 1.000000 0.000000 -0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.112171353488 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.87D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.68D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.74D-06 Max=5.34D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.16D-06 Max=1.08D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.85D-07 Max=1.77D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.15D-08 Max=3.38D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.71D-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 8 -0.004478669 0.000126141 -0.000435270 2 6 -0.002226867 -0.000416257 0.001716871 3 1 -0.000134722 -0.000565719 -0.000119197 4 6 -0.002226876 0.000413139 0.001718790 5 1 -0.000134442 0.000565220 -0.000118960 6 8 -0.004478773 -0.000130823 -0.000438622 7 6 -0.004066874 -0.000001700 -0.000469753 8 1 -0.000313416 0.000000047 -0.000034968 9 1 -0.000357906 -0.000000205 -0.000097085 10 6 -0.001931945 0.000135035 -0.000932238 11 1 -0.001868161 0.000003402 -0.000069858 12 6 0.007438624 0.000593123 -0.002932760 13 1 0.000765292 0.000076827 -0.000276763 14 6 -0.001928307 -0.000131539 -0.000936075 15 1 -0.001867954 -0.000003249 -0.000070553 16 6 0.007449492 -0.000587830 -0.002939308 17 1 0.000766084 -0.000076493 -0.000277160 18 6 0.004390983 0.000228501 0.001888260 19 1 -0.000549937 0.000162072 0.000394355 20 1 0.000953178 -0.000122200 0.001074188 21 6 0.004396719 -0.000227264 0.001886911 22 1 -0.000550098 -0.000161778 0.000394373 23 1 0.000954576 0.000121549 0.001074822 ------------------------------------------------------------------- Cartesian Forces: Max 0.007449492 RMS 0.001984326 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 = 0.000003537 at pt 33 Maximum DWI gradient std dev = 0.012539344 at pt 49 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25524 NET REACTION COORDINATE UP TO THIS POINT = 4.12209 # 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 8 0 1.680932 -1.155284 -0.259024 2 6 0 0.387166 0.779301 -0.784255 3 1 0 0.373746 1.233482 -1.793010 4 6 0 0.387087 -0.779186 -0.784388 5 1 0 0.373618 -1.233191 -1.793222 6 8 0 1.681022 1.155226 -0.258793 7 6 0 2.321349 -0.000110 0.313755 8 1 0 2.173925 -0.000212 1.402764 9 1 0 3.365184 -0.000120 -0.029889 10 6 0 -0.633370 0.670369 1.466391 11 1 0 -0.504161 1.310653 2.324887 12 6 0 -0.787388 1.298499 0.097437 13 1 0 -0.782449 2.404639 0.143859 14 6 0 -0.633460 -0.670619 1.466278 15 1 0 -0.504350 -1.311069 2.324664 16 6 0 -0.787522 -1.298470 0.097204 17 1 0 -0.782670 -2.404618 0.143403 18 6 0 -2.091480 0.772059 -0.569316 19 1 0 -2.173887 1.163539 -1.598010 20 1 0 -2.968599 1.159818 -0.022336 21 6 0 -2.091575 -0.771789 -0.569435 22 1 0 -2.174057 -1.163104 -1.598185 23 1 0 -2.968727 -1.159525 -0.022489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.385858 0.000000 3 H 3.125388 1.106366 0.000000 4 C 1.446198 1.558487 2.251295 0.000000 5 H 2.017151 2.251293 2.466674 1.106367 0.000000 6 O 2.310510 1.446200 2.017155 2.385889 3.125430 7 C 1.439666 2.356729 3.123038 2.356745 3.123059 8 H 2.082972 2.929710 3.869834 2.929714 3.869841 9 H 2.055143 3.169410 3.684979 3.169428 3.685006 10 C 3.415561 2.473614 3.457611 2.865057 3.906743 11 H 4.187132 3.277738 4.211146 3.850889 4.919397 12 C 3.498674 1.557730 2.219515 2.544363 3.366301 13 H 4.347828 2.207061 2.541625 3.516561 4.280489 14 C 2.927110 2.865108 3.906792 2.473620 3.457605 15 H 3.387501 3.850951 4.919454 3.277768 4.211161 16 C 2.498132 2.544405 3.366339 1.557744 2.219508 17 H 2.791437 3.516590 4.280510 2.207070 2.541606 18 C 4.247590 2.487958 2.790641 2.931879 3.405243 19 H 4.693554 2.714559 2.556043 3.315834 3.503171 20 H 5.199409 3.462149 3.783118 3.949822 4.475818 21 C 3.804633 2.931925 3.405299 2.487976 2.790650 22 H 4.080974 3.315913 3.503268 2.714612 2.556091 23 H 4.655673 3.949854 4.475863 3.462172 3.783146 6 7 8 9 10 6 O 0.000000 7 C 1.439664 0.000000 8 H 2.082969 1.098942 0.000000 9 H 2.055146 1.098947 1.863222 0.000000 10 C 2.927072 3.241678 2.886976 4.321672 0.000000 11 H 3.387416 3.707595 3.121029 4.715394 1.078737 12 C 2.498094 3.376007 3.487105 4.352755 1.514036 13 H 2.791388 3.930044 4.013514 4.797491 2.186093 14 C 3.415612 3.241726 2.887021 4.321717 1.340989 15 H 4.187208 3.707687 3.121122 4.715485 2.163187 16 C 3.498724 3.376050 3.487138 4.352796 2.403074 17 H 4.347877 3.930091 4.013554 4.797535 3.350841 18 C 3.804603 4.566083 4.762266 5.537366 2.506098 19 H 4.080918 5.021561 5.409476 5.873195 3.465106 20 H 4.655632 5.426043 5.460964 6.439125 2.812323 21 C 4.247631 4.566116 4.762288 5.537401 2.889770 22 H 4.693640 5.021628 5.409525 5.873268 3.889340 23 H 5.199430 5.426067 5.460972 6.439154 3.319513 11 12 13 14 15 11 H 0.000000 12 C 2.245417 0.000000 13 H 2.455836 1.107124 0.000000 14 C 2.163185 2.403091 3.350851 0.000000 15 H 2.621723 3.442455 4.317376 1.078737 0.000000 16 C 3.442440 2.596969 3.703406 1.514033 2.245423 17 H 4.317370 3.703406 4.809257 2.186096 2.455852 18 C 3.344559 1.556391 2.210768 2.889772 3.903015 19 H 4.265999 2.194341 2.551575 3.889333 4.929342 20 H 3.406708 2.188895 2.521200 3.319540 4.205498 21 C 3.903018 2.536083 3.508887 2.506085 3.344535 22 H 4.929353 3.295068 4.207146 3.465099 4.265977 23 H 4.205477 3.288541 4.184584 2.812281 3.406647 16 17 18 19 20 16 C 0.000000 17 H 1.107123 0.000000 18 C 2.536069 3.508879 0.000000 19 H 3.295034 4.207107 1.103748 0.000000 20 H 3.288551 4.184610 1.104030 1.764746 0.000000 21 C 1.556391 2.210769 1.543848 2.193225 2.190798 22 H 2.194344 2.551557 2.193228 2.326643 2.917287 23 H 2.188900 2.521234 2.190799 2.917304 2.319343 21 22 23 21 C 0.000000 22 H 1.103747 0.000000 23 H 1.104031 1.764747 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): 2.0322364 1.1594004 1.0526354 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 387.5243370168 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000621 0.000000 0.000615 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) = -0.113280601351 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.65D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.73D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.15D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.91D-07 Max=1.89D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.30D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.93D-09 Max=3.29D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001953007 -0.000290602 -0.000239127 2 6 0.000044245 -0.000201793 -0.001410335 3 1 -0.000016889 -0.000113279 -0.000150998 4 6 0.000046786 0.000201792 -0.001411822 5 1 -0.000016515 0.000113325 -0.000151131 6 8 -0.001953340 0.000286563 -0.000241866 7 6 -0.002369454 -0.000001174 0.000124113 8 1 -0.000284759 -0.000000009 -0.000000494 9 1 -0.000180005 -0.000000101 0.000068893 10 6 -0.002085135 0.000169941 -0.000244851 11 1 -0.000986697 -0.000160053 -0.000141178 12 6 0.003194046 0.000957961 -0.000588042 13 1 0.000420853 0.000071512 -0.000070874 14 6 -0.002081688 -0.000167275 -0.000247054 15 1 -0.000986138 0.000160176 -0.000141441 16 6 0.003198333 -0.000956046 -0.000590411 17 1 0.000421198 -0.000071389 -0.000070978 18 6 0.002517946 0.000249353 0.001958401 19 1 -0.000176652 0.000044210 0.000315446 20 1 0.000450614 -0.000117302 0.000480388 21 6 0.002521430 -0.000248753 0.001957468 22 1 -0.000176464 -0.000044040 0.000315443 23 1 0.000451292 0.000116985 0.000480451 ------------------------------------------------------------------- Cartesian Forces: Max 0.003198333 RMS 0.001033342 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 = 0.000000569 at pt 24 Maximum DWI gradient std dev = 0.022150718 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25318 NET REACTION COORDINATE UP TO THIS POINT = 4.37527 # 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 8 0 1.677117 -1.156047 -0.260649 2 6 0 0.388291 0.779028 -0.791520 3 1 0 0.374199 1.231963 -1.800844 4 6 0 0.388222 -0.778913 -0.791659 5 1 0 0.374089 -1.231664 -1.801065 6 8 0 1.677207 1.155976 -0.260426 7 6 0 2.312328 -0.000115 0.315901 8 1 0 2.156771 -0.000213 1.403883 9 1 0 3.358411 -0.000125 -0.020806 10 6 0 -0.642645 0.670485 1.465442 11 1 0 -0.544204 1.309690 2.328624 12 6 0 -0.776054 1.301514 0.095471 13 1 0 -0.764484 2.407642 0.141562 14 6 0 -0.642719 -0.670724 1.465322 15 1 0 -0.544358 -1.310097 2.328387 16 6 0 -0.776172 -1.301479 0.095230 17 1 0 -0.764691 -2.407615 0.141103 18 6 0 -2.082971 0.772853 -0.560626 19 1 0 -2.180124 1.165218 -1.587078 20 1 0 -2.954125 1.156823 -0.000981 21 6 0 -2.083053 -0.772581 -0.560750 22 1 0 -2.180278 -1.164774 -1.587260 23 1 0 -2.954232 -1.156548 -0.001139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.384830 0.000000 3 H 3.126081 1.106383 0.000000 4 C 1.444110 1.557941 2.249949 0.000000 5 H 2.019030 2.249948 2.463627 1.106383 0.000000 6 O 2.312023 1.444110 2.019032 2.384845 3.126102 7 C 1.439473 2.352735 3.123294 2.352743 3.123304 8 H 2.082471 2.924814 3.868604 2.924816 3.868607 9 H 2.054368 3.165863 3.686746 3.165872 3.686759 10 C 3.420073 2.483644 3.466678 2.873664 3.914331 11 H 4.209330 3.299461 4.231076 3.868830 4.935187 12 C 3.490627 1.554169 2.218992 2.543760 3.366997 13 H 4.338556 2.202706 2.540032 3.514792 4.279567 14 C 2.931919 2.873690 3.914355 2.483647 3.466674 15 H 3.414936 3.868863 4.935216 3.299477 4.231083 16 C 2.483230 2.543779 3.367013 1.554175 2.218988 17 H 2.773131 3.514805 4.279575 2.202709 2.540019 18 C 4.236614 2.482033 2.790449 2.927139 3.404984 19 H 4.693186 2.716397 2.564121 3.317941 3.509250 20 H 5.183165 3.455348 3.784560 3.942528 4.474615 21 C 3.791568 2.927164 3.405014 2.482047 2.790463 22 H 4.079150 3.317998 3.509318 2.716442 2.564171 23 H 4.638614 3.942539 4.474636 3.455362 3.784586 6 7 8 9 10 6 O 0.000000 7 C 1.439471 0.000000 8 H 2.082470 1.099047 0.000000 9 H 2.054370 1.098936 1.863780 0.000000 10 C 2.931900 3.240835 2.879298 4.320544 0.000000 11 H 3.414890 3.731812 3.141060 4.739814 1.078590 12 C 2.483210 3.358710 3.465242 4.336079 1.514206 13 H 2.773106 3.910813 3.990608 4.777234 2.187514 14 C 3.420101 3.240862 2.879323 4.320569 1.341208 15 H 4.209373 3.731864 3.141115 4.739867 2.162646 16 C 3.490651 3.358732 3.465260 4.336100 2.404985 17 H 4.338580 3.910839 3.990632 4.777258 3.353128 18 C 3.791548 4.548014 4.736279 5.522457 2.487965 19 H 4.079104 5.016119 5.395622 5.872529 3.453474 20 H 4.638594 5.401338 5.425278 6.417713 2.780264 21 C 4.236636 4.548032 4.736290 5.522477 2.874486 22 H 4.693245 5.016169 5.395659 5.872585 3.879623 23 H 5.183167 5.401343 5.425270 6.417722 3.291252 11 12 13 14 15 11 H 0.000000 12 C 2.245171 0.000000 13 H 2.457083 1.107147 0.000000 14 C 2.162645 2.404994 3.353133 0.000000 15 H 2.619788 3.443852 4.318824 1.078589 0.000000 16 C 3.443844 2.602993 3.709428 1.514204 2.245173 17 H 4.318822 3.709428 4.815257 2.187515 2.457092 18 C 3.317191 1.554985 2.214500 2.874492 3.879743 19 H 4.246154 2.195668 2.556531 3.879618 4.912614 20 H 3.355316 2.185002 2.525746 3.291288 4.161566 21 C 3.879740 2.537862 3.513642 2.487951 3.317170 22 H 4.912621 3.299394 4.213721 3.453466 4.246132 23 H 4.161533 3.285706 4.185547 2.780220 3.355258 16 17 18 19 20 16 C 0.000000 17 H 1.107147 0.000000 18 C 2.537857 3.513639 0.000000 19 H 3.299368 4.213691 1.103174 0.000000 20 H 3.285724 4.185574 1.104330 1.764894 0.000000 21 C 1.554985 2.214501 1.545434 2.194957 2.189682 22 H 2.195671 2.556517 2.194958 2.329991 2.916322 23 H 2.185002 2.525765 2.189682 2.916340 2.313371 21 22 23 21 C 0.000000 22 H 1.103173 0.000000 23 H 1.104331 1.764894 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): 2.0299666 1.1649236 1.0565766 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 387.7803114413 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000579 0.000000 0.000714 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) = -0.113821267001 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 8 -0.000217798 -0.000045337 -0.000502802 2 6 0.000224502 -0.000018227 -0.000963624 3 1 0.000011247 0.000005805 -0.000072453 4 6 0.000225542 0.000018520 -0.000964537 5 1 0.000011416 -0.000005710 -0.000072546 6 8 -0.000217642 0.000043365 -0.000504158 7 6 -0.001094471 -0.000000638 0.000535769 8 1 -0.000228224 -0.000000008 0.000009907 9 1 -0.000065508 -0.000000060 0.000173814 10 6 -0.001125618 0.000107469 0.000069667 11 1 -0.000395248 -0.000115831 -0.000148428 12 6 0.001179859 0.000245173 -0.000120466 13 1 0.000162784 0.000002430 -0.000011253 14 6 -0.001123347 -0.000105971 0.000068766 15 1 -0.000394768 0.000115784 -0.000148315 16 6 0.001181508 -0.000244378 -0.000121229 17 1 0.000162916 -0.000002381 -0.000011249 18 6 0.000754822 0.000108202 0.001070246 19 1 -0.000053385 -0.000008404 0.000153412 20 1 0.000149004 -0.000027589 0.000168471 21 6 0.000756394 -0.000108086 0.001069399 22 1 -0.000053146 0.000008488 0.000153278 23 1 0.000149164 0.000027384 0.000168329 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181508 RMS 0.000445483 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 = 0.000000141 at pt 22 Maximum DWI gradient std dev = 0.032228107 at pt 49 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25506 NET REACTION COORDINATE UP TO THIS POINT = 4.63033 # 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 8 0 1.679415 -1.154982 -0.268017 2 6 0 0.390379 0.779043 -0.797998 3 1 0 0.374292 1.232874 -1.806768 4 6 0 0.390316 -0.778925 -0.798143 5 1 0 0.374193 -1.232566 -1.806997 6 8 0 1.679508 1.154900 -0.267801 7 6 0 2.300855 -0.000121 0.326097 8 1 0 2.118094 -0.000215 1.410188 9 1 0 3.354847 -0.000134 0.014891 10 6 0 -0.650798 0.670538 1.465616 11 1 0 -0.573962 1.309334 2.331026 12 6 0 -0.768222 1.302412 0.094427 13 1 0 -0.752052 2.408489 0.140251 14 6 0 -0.650853 -0.670766 1.465491 15 1 0 -0.574072 -1.309730 2.330780 16 6 0 -0.768329 -1.302370 0.094183 17 1 0 -0.752248 -2.408457 0.139795 18 6 0 -2.079083 0.773335 -0.552142 19 1 0 -2.186301 1.165569 -1.577280 20 1 0 -2.945470 1.156019 0.015991 21 6 0 -2.079152 -0.773064 -0.552277 22 1 0 -2.186420 -1.165110 -1.577481 23 1 0 -2.945564 -1.155769 0.015803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.383893 0.000000 3 H 3.126172 1.106272 0.000000 4 C 1.443686 1.557968 2.250536 0.000000 5 H 2.019427 2.250536 2.465439 1.106272 0.000000 6 O 2.309882 1.443686 2.019427 2.383896 3.126174 7 C 1.439744 2.349597 3.127465 2.349598 3.127466 8 H 2.083818 2.910038 3.861367 2.910039 3.861368 9 H 2.054454 3.171116 3.704383 3.171117 3.704384 10 C 3.430437 2.493947 3.474986 2.882614 3.922042 11 H 4.231499 3.316919 4.245747 3.883601 4.948079 12 C 3.487274 1.553285 2.219170 2.543788 3.368477 13 H 4.333248 2.200125 2.538031 3.513573 4.279892 14 C 2.944429 2.882619 3.922045 2.493946 3.474984 15 H 3.443239 3.883605 4.948083 3.316920 4.245746 16 C 2.478783 2.543791 3.368479 1.553286 2.219170 17 H 2.765953 3.513575 4.279893 2.200125 2.538028 18 C 4.233845 2.481678 2.793620 2.927108 3.408352 19 H 4.694985 2.719552 2.571737 3.320703 3.515672 20 H 5.177929 3.454356 3.788030 3.941356 4.477587 21 C 3.788600 2.927115 3.408360 2.481684 2.793630 22 H 4.081603 3.320726 3.515700 2.719573 2.571763 23 H 4.633679 3.941356 4.477591 3.454361 3.788045 6 7 8 9 10 6 O 0.000000 7 C 1.439744 0.000000 8 H 2.083818 1.099388 0.000000 9 H 2.054454 1.098976 1.864514 0.000000 10 C 2.944430 3.234276 2.849516 4.312725 0.000000 11 H 3.443236 3.741521 3.132096 4.744969 1.078377 12 C 2.478780 3.342080 3.429123 4.324657 1.514335 13 H 2.765949 3.893094 3.956302 4.762751 2.187994 14 C 3.430443 3.234280 2.849520 4.312728 1.341304 15 H 4.231507 3.741528 3.132104 4.744975 2.162373 16 C 3.487279 3.342085 3.429127 4.324660 2.405621 17 H 4.333253 3.893100 3.956310 4.762756 3.353849 18 C 3.788595 4.533586 4.697384 5.517915 2.474250 19 H 4.081584 5.011612 5.367665 5.882023 3.444132 20 H 4.633676 5.381148 5.377763 6.405520 2.757286 21 C 4.233851 4.533591 4.697386 5.517920 2.862879 22 H 4.695009 5.011632 5.367680 5.882045 3.871457 23 H 5.177925 5.381145 5.377754 6.405518 3.271591 11 12 13 14 15 11 H 0.000000 12 C 2.245030 0.000000 13 H 2.457509 1.107144 0.000000 14 C 2.162373 2.405623 3.353850 0.000000 15 H 2.619064 3.444162 4.319172 1.078377 0.000000 16 C 3.444161 2.604782 3.711180 1.514335 2.245030 17 H 4.319172 3.711180 4.816945 2.187994 2.457512 18 C 3.296262 1.554455 2.216788 2.862885 3.862054 19 H 4.230268 2.196424 2.559655 3.871457 4.898911 20 H 3.317672 2.183573 2.528874 3.271614 4.130581 21 C 3.862048 2.538575 3.516115 2.474245 3.296255 22 H 4.898910 3.300792 4.216470 3.444128 4.230259 23 H 4.130555 3.284760 4.186993 2.757266 3.317649 16 17 18 19 20 16 C 0.000000 17 H 1.107144 0.000000 18 C 2.538575 3.516115 0.000000 19 H 3.300781 4.216458 1.102838 0.000000 20 H 3.284772 4.187008 1.104467 1.764919 0.000000 21 C 1.554455 2.216788 1.546399 2.195543 2.189702 22 H 2.196425 2.559648 2.195543 2.330679 2.915982 23 H 2.183572 2.528880 2.189701 2.915991 2.311788 21 22 23 21 C 0.000000 22 H 1.102838 0.000000 23 H 1.104467 1.764919 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): 2.0281872 1.1668986 1.0586613 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 387.8801050503 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000820 0.000000 0.001004 Rot= 1.000000 0.000000 0.000157 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) = -0.114008463071 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.16D-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=9.96D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.94D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.24D-08 Max=3.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.90D-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 8 0.000303618 0.000197052 -0.000395210 2 6 0.000049120 0.000006860 -0.000128112 3 1 -0.000007314 0.000000473 -0.000007692 4 6 0.000049195 -0.000006775 -0.000128219 5 1 -0.000007304 -0.000000468 -0.000007708 6 8 0.000303707 -0.000197385 -0.000395335 7 6 -0.000458194 -0.000000121 0.000507745 8 1 -0.000121496 0.000000020 -0.000160213 9 1 -0.000189050 -0.000000020 0.000187741 10 6 -0.000104553 0.000051943 0.000076974 11 1 -0.000051659 -0.000052712 -0.000091258 12 6 0.000132410 -0.000001996 0.000036628 13 1 0.000015980 -0.000010139 0.000003705 14 6 -0.000104292 -0.000051499 0.000076812 15 1 -0.000051565 0.000052595 -0.000091045 16 6 0.000132617 0.000002161 0.000036628 17 1 0.000016007 0.000010143 0.000003724 18 6 0.000029289 0.000020745 0.000179864 19 1 -0.000009942 -0.000005617 0.000041818 20 1 0.000026821 -0.000005114 0.000016049 21 6 0.000029685 -0.000020775 0.000179452 22 1 -0.000009847 0.000005614 0.000041659 23 1 0.000026766 0.000005015 0.000015992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507745 RMS 0.000140897 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 = 0.000000237 at pt 15 Maximum DWI gradient std dev = 0.088146396 at pt 39 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24029 NET REACTION COORDINATE UP TO THIS POINT = 4.87062 # 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 8 0 1.683251 -1.152372 -0.277166 2 6 0 0.390679 0.779377 -0.801519 3 1 0 0.372258 1.233712 -1.809856 4 6 0 0.390616 -0.779258 -0.801664 5 1 0 0.372160 -1.233404 -1.810086 6 8 0 1.683344 1.152289 -0.276951 7 6 0 2.285088 -0.000124 0.342911 8 1 0 2.063939 -0.000215 1.420159 9 1 0 3.349288 -0.000141 0.068926 10 6 0 -0.649256 0.670567 1.465665 11 1 0 -0.575779 1.309373 2.331122 12 6 0 -0.765433 1.302397 0.094340 13 1 0 -0.748643 2.408456 0.140194 14 6 0 -0.649310 -0.670789 1.465540 15 1 0 -0.575885 -1.309763 2.330877 16 6 0 -0.765537 -1.302354 0.094097 17 1 0 -0.748837 -2.408423 0.139744 18 6 0 -2.078391 0.773410 -0.548173 19 1 0 -2.189071 1.165627 -1.572855 20 1 0 -2.942868 1.156006 0.022891 21 6 0 -2.078453 -0.773141 -0.548317 22 1 0 -2.189166 -1.165158 -1.573072 23 1 0 -2.942961 -1.155773 0.022676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.382718 0.000000 3 H 3.124298 1.106121 0.000000 4 C 1.444029 1.558635 2.251408 0.000000 5 H 2.018755 2.251408 2.467116 1.106121 0.000000 6 O 2.304662 1.444029 2.018755 2.382718 3.124298 7 C 1.440271 2.346514 3.132997 2.346514 3.132997 8 H 2.086456 2.888497 3.849332 2.888497 3.849332 9 H 2.055017 3.180989 3.730270 3.180989 3.730270 10 C 3.435281 2.496683 3.477019 2.885153 3.924148 11 H 4.238699 3.320899 4.248787 3.887242 4.951152 12 C 3.487114 1.553289 2.219239 2.544123 3.369161 13 H 4.332182 2.199722 2.537546 3.513763 4.280530 14 C 2.951235 2.885154 3.924149 2.496683 3.477019 15 H 3.454034 3.887242 4.951152 3.320899 4.248787 16 C 2.481309 2.544124 3.369161 1.553289 2.219239 17 H 2.768849 3.513763 4.280530 2.199722 2.537546 18 C 4.234623 2.482040 2.794531 2.927632 3.409534 19 H 4.695403 2.720158 2.573172 3.321461 3.517318 20 H 5.178767 3.454567 3.788808 3.941733 4.478671 21 C 3.790482 2.927633 3.409534 2.482040 2.794531 22 H 4.083522 3.321461 3.517319 2.720159 2.573173 23 H 4.635920 3.941733 4.478671 3.454568 3.788808 6 7 8 9 10 6 O 0.000000 7 C 1.440271 0.000000 8 H 2.086456 1.099713 0.000000 9 H 2.055017 1.098904 1.864927 0.000000 10 C 2.951235 3.212596 2.795254 4.288249 0.000000 11 H 3.454034 3.721871 3.084313 4.715772 1.078187 12 C 2.481309 3.326263 3.385253 4.316037 1.514344 13 H 2.768849 3.878901 3.917988 4.753889 2.187924 14 C 3.435282 3.212597 2.795254 4.288249 1.341355 15 H 4.238700 3.721871 3.084313 4.715772 2.162332 16 C 3.487114 3.326263 3.385253 4.316037 2.405647 17 H 4.332182 3.878902 3.917988 4.753889 3.353828 18 C 3.790482 4.520213 4.650991 5.517145 2.471547 19 H 4.083521 5.004721 5.329673 5.893037 3.442197 20 H 4.635920 5.363821 5.325159 6.397658 2.752800 21 C 4.234623 4.520213 4.650991 5.517145 2.860597 22 H 4.695404 5.004722 5.329674 5.893037 3.869772 23 H 5.178767 5.363821 5.325159 6.397657 3.267846 11 12 13 14 15 11 H 0.000000 12 C 2.244818 0.000000 13 H 2.457241 1.107136 0.000000 14 C 2.162332 2.405647 3.353828 0.000000 15 H 2.619136 3.444039 4.319038 1.078187 0.000000 16 C 3.444039 2.604751 3.711135 1.514344 2.244818 17 H 4.319038 3.711135 4.816879 2.187924 2.457241 18 C 3.291722 1.554512 2.217082 2.860598 3.858245 19 H 4.226631 2.196587 2.560077 3.869771 4.895820 20 H 3.309768 2.183520 2.529232 3.267847 4.124248 21 C 3.858245 2.538678 3.516390 2.471547 3.291721 22 H 4.895820 3.300925 4.216765 3.442197 4.226631 23 H 4.124248 3.284717 4.187192 2.752799 3.309767 16 17 18 19 20 16 C 0.000000 17 H 1.107136 0.000000 18 C 2.538678 3.516390 0.000000 19 H 3.300925 4.216764 1.102751 0.000000 20 H 3.284718 4.187192 1.104452 1.764854 0.000000 21 C 1.554512 2.217082 1.546551 2.195617 2.189771 22 H 2.196587 2.560077 2.195617 2.330784 2.915985 23 H 2.183520 2.529233 2.189771 2.915985 2.311779 21 22 23 21 C 0.000000 22 H 1.102751 0.000000 23 H 1.104452 1.764854 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): 2.0267724 1.1685022 1.0611392 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 387.9876689377 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000698 0.000000 0.000952 Rot= 1.000000 0.000000 0.000210 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) = -0.114056281340 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.89D-04 Max=2.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.62D-06 Max=5.00D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.12D-06 Max=1.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.89D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.11D-08 Max=3.27D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.77D-09 Max=3.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000126407 0.000215865 0.000145376 2 6 0.000032596 0.000007676 -0.000035918 3 1 -0.000004093 -0.000003673 -0.000000868 4 6 0.000032600 -0.000007679 -0.000035923 5 1 -0.000004095 0.000003675 -0.000000869 6 8 0.000126386 -0.000215920 0.000145336 7 6 -0.000050231 0.000000003 0.000035820 8 1 0.000056233 0.000000029 -0.000373333 9 1 -0.000384930 0.000000008 0.000095240 10 6 0.000016043 0.000008051 -0.000003219 11 1 0.000001798 -0.000000765 -0.000002498 12 6 0.000014251 0.000001393 -0.000009763 13 1 0.000000617 -0.000000614 -0.000000570 14 6 0.000016055 -0.000008039 -0.000003220 15 1 0.000001799 0.000000764 -0.000002495 16 6 0.000014269 -0.000001388 -0.000009746 17 1 0.000000618 0.000000613 -0.000000568 18 6 -0.000000803 0.000001629 0.000021925 19 1 -0.000000954 -0.000000847 0.000005078 20 1 0.000003598 -0.000000739 0.000001629 21 6 -0.000000785 -0.000001610 0.000021905 22 1 -0.000000952 0.000000839 0.000005044 23 1 0.000003572 0.000000728 0.000001637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384930 RMS 0.000083253 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 = 0.000000808 at pt 23 Maximum DWI gradient std dev = 0.427754269 at pt 139 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25109 NET REACTION COORDINATE UP TO THIS POINT = 5.12171 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000332 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 8 0 1.711374 -1.164684 -0.247418 2 6 0 0.597413 0.692733 -0.971367 3 1 0 0.242894 1.421302 -1.674870 4 6 0 0.597401 -0.692544 -0.971547 5 1 0 0.242738 -1.420981 -1.675097 6 8 0 1.711473 1.164644 -0.247173 7 6 0 2.366990 -0.000101 0.324476 8 1 0 2.199997 -0.000217 1.409534 9 1 0 3.412525 -0.000112 -0.007893 10 6 0 -0.639488 0.709467 1.445341 11 1 0 -0.165606 1.246600 2.261872 12 6 0 -1.040646 1.360581 0.299636 13 1 0 -0.875319 2.431108 0.184949 14 6 0 -0.639602 -0.709739 1.445234 15 1 0 -0.165763 -1.247055 2.261674 16 6 0 -1.040911 -1.360625 0.299478 17 1 0 -0.875673 -2.431135 0.184572 18 6 0 -2.118087 0.771300 -0.578296 19 1 0 -2.052496 1.157632 -1.611908 20 1 0 -3.093879 1.136188 -0.189572 21 6 0 -2.118211 -0.771042 -0.578402 22 1 0 -2.052655 -1.157237 -1.612069 23 1 0 -3.094072 -1.135829 -0.189749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.283640 0.000000 3 H 3.298693 1.073039 0.000000 4 C 1.410041 1.385277 2.255811 0.000000 5 H 2.064182 2.255841 2.842283 1.073028 0.000000 6 O 2.329329 1.410066 2.064199 2.283642 3.298728 7 C 1.453668 2.300137 3.244927 2.300130 3.244940 8 H 2.083321 2.952481 3.919760 2.952486 3.919742 9 H 2.075456 3.055024 3.853024 3.054999 3.853050 10 C 3.450280 2.714900 3.319792 3.055631 3.879983 11 H 3.953970 3.367907 3.961733 3.846746 4.773097 12 C 3.774897 2.178235 2.355809 2.917949 3.644686 13 H 4.450578 2.554986 2.393540 3.641921 4.421359 14 C 2.932428 3.055667 3.880101 2.715014 3.319767 15 H 3.134640 3.846787 4.773207 3.368029 3.961728 16 C 2.812927 2.918122 3.644903 2.178509 2.355916 17 H 2.912614 3.642078 4.421536 2.555241 2.393663 18 C 4.303753 2.744926 2.683134 3.109881 3.403317 19 H 4.628359 2.765582 2.311342 3.294718 3.452729 20 H 5.328022 3.799144 3.663530 4.193006 4.458578 21 C 3.863965 3.109932 3.403444 2.745046 2.683141 22 H 4.003779 3.294807 3.452876 2.765684 2.311356 23 H 4.805878 4.193046 4.458682 3.799301 3.663588 6 7 8 9 10 6 O 0.000000 7 C 1.453656 0.000000 8 H 2.083323 1.097833 0.000000 9 H 2.075449 1.097093 1.865295 0.000000 10 C 2.932373 3.286143 2.927048 4.362821 0.000000 11 H 3.134557 3.423713 2.806619 4.416916 1.086185 12 C 2.812748 3.669340 3.685840 4.666562 1.377504 13 H 2.912414 4.054974 4.107130 4.932913 2.146684 14 C 3.450378 3.286226 2.927118 4.362899 1.419207 15 H 3.954065 3.423809 2.806701 4.417007 2.172279 16 C 3.775107 3.669529 3.685976 4.666752 2.399881 17 H 4.450771 4.055165 4.107267 4.933109 3.392448 18 C 3.863923 4.639609 4.815865 5.613209 2.507027 19 H 4.003751 4.962034 5.343541 5.812030 3.397678 20 H 4.805782 5.601472 5.645678 6.607381 2.979776 21 C 4.303844 4.639673 4.815909 5.613276 2.911025 22 H 4.628470 4.962100 5.343578 5.812101 3.850894 23 H 5.328109 5.601562 5.645749 6.607476 3.479026 11 12 13 14 15 11 H 0.000000 12 C 2.151524 0.000000 13 H 2.494065 1.089272 0.000000 14 C 2.172287 2.399888 3.392463 0.000000 15 H 2.493656 3.378577 4.283123 1.086188 0.000000 16 C 3.378576 2.721206 3.797075 1.377483 2.151510 17 H 4.283119 3.797047 4.862243 2.146672 2.494067 18 C 3.479173 1.509601 2.209520 2.911026 3.993839 19 H 4.309807 2.172333 2.497235 3.850905 4.934260 20 H 3.820543 2.122603 2.595976 3.479011 4.501369 21 C 3.993832 2.544782 3.518700 2.507020 3.479177 22 H 4.934248 3.319365 4.182298 3.397658 4.309792 23 H 4.501369 3.269269 4.217381 2.979790 3.820581 16 17 18 19 20 16 C 0.000000 17 H 1.089265 0.000000 18 C 2.544778 3.518685 0.000000 19 H 3.319385 4.182284 1.105400 0.000000 20 H 3.269239 4.217371 1.111944 1.762946 0.000000 21 C 1.509588 2.209511 1.542341 2.189118 2.177302 22 H 2.172326 2.497203 2.189114 2.314869 2.892654 23 H 2.122580 2.596002 2.177304 2.892642 2.272017 21 22 23 21 C 0.000000 22 H 1.105401 0.000000 23 H 1.111947 1.762952 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): 1.9491241 1.0784016 0.9917600 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 381.9777392391 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= 0.005474 0.000000 -0.004296 Rot= 1.000000 0.000000 -0.000504 0.000000 Ang= 0.06 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) = -0.710577999661E-02 A.U. after 18 cycles NFock= 17 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=3.40D-05 Max=5.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.89D-06 Max=9.17D-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=9.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.72D-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 8 0.000233262 -0.000323646 0.000613729 2 6 0.007924014 -0.002515387 -0.007692982 3 1 -0.000605666 0.000105181 0.000970740 4 6 0.007918726 0.002516370 -0.007686467 5 1 -0.000607577 -0.000105010 0.000969624 6 8 0.000227992 0.000322775 0.000610616 7 6 0.000644070 -0.000001255 0.000360201 8 1 0.000015641 -0.000000012 0.000020051 9 1 0.000045000 0.000000056 0.000032233 10 6 -0.000537793 0.002527792 -0.000929230 11 1 0.000526318 -0.000159466 -0.000254978 12 6 -0.008163054 0.003137013 0.007012978 13 1 -0.000202056 0.000070413 0.000085187 14 6 -0.000532837 -0.002522247 -0.000922044 15 1 0.000525660 0.000159068 -0.000254716 16 6 -0.008157467 -0.003140270 0.007001162 17 1 -0.000202719 -0.000072231 0.000085267 18 6 0.000330910 -0.000036679 0.000160359 19 1 0.000266553 0.000023887 0.000064888 20 1 -0.000121254 -0.000065361 -0.000234666 21 6 0.000327566 0.000037359 0.000158828 22 1 0.000266723 -0.000024390 0.000065293 23 1 -0.000122012 0.000066040 -0.000236074 ------------------------------------------------------------------- Cartesian Forces: Max 0.008163054 RMS 0.002766788 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 = 0.000020667 at pt 18 Maximum DWI gradient std dev = 0.031813765 at pt 21 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 0.25779 # 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 8 0 1.711781 -1.165118 -0.246659 2 6 0 0.610622 0.687656 -0.983810 3 1 0 0.230387 1.427170 -1.660493 4 6 0 0.610599 -0.687467 -0.983979 5 1 0 0.230217 -1.426839 -1.660723 6 8 0 1.711876 1.165076 -0.246417 7 6 0 2.368020 -0.000102 0.325047 8 1 0 2.200318 -0.000216 1.409961 9 1 0 3.413539 -0.000110 -0.007216 10 6 0 -0.640538 0.713973 1.443391 11 1 0 -0.155179 1.244147 2.257757 12 6 0 -1.053919 1.365416 0.311687 13 1 0 -0.880021 2.433319 0.187180 14 6 0 -0.640648 -0.714241 1.443286 15 1 0 -0.155344 -1.244605 2.257565 16 6 0 -1.054174 -1.365460 0.311517 17 1 0 -0.880384 -2.433353 0.186806 18 6 0 -2.117718 0.771252 -0.578001 19 1 0 -2.047235 1.157890 -1.610979 20 1 0 -3.096714 1.134946 -0.194576 21 6 0 -2.117845 -0.770994 -0.578110 22 1 0 -2.047393 -1.157499 -1.611140 23 1 0 -3.096914 -1.134580 -0.194767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.277875 0.000000 3 H 3.303546 1.072082 0.000000 4 C 1.408685 1.375123 2.252537 0.000000 5 H 2.064730 2.252556 2.854009 1.072075 0.000000 6 O 2.330194 1.408702 2.064731 2.277877 3.303574 7 C 1.454221 2.296643 3.247915 2.296638 3.247933 8 H 2.083279 2.954732 3.917365 2.954736 3.917353 9 H 2.076187 3.046819 3.860429 3.046800 3.860464 10 C 3.452631 2.730824 3.301705 3.069447 3.869989 11 H 3.944895 3.376965 3.941427 3.850507 4.757855 12 C 3.790046 2.215484 2.354305 2.943417 3.651862 13 H 4.455828 2.576931 2.378915 3.651420 4.421334 14 C 2.931404 3.069493 3.870115 2.730926 3.301678 15 H 3.124678 3.850565 4.757977 3.377082 3.941427 16 C 2.828817 2.943587 3.652082 2.215729 2.354391 17 H 2.918156 3.651594 4.421534 2.577187 2.379048 18 C 4.303996 2.759620 2.667510 3.120320 3.393625 19 H 4.624710 2.771040 2.294019 3.295839 3.445299 20 H 5.330538 3.816713 3.647453 4.205772 4.447561 21 C 3.864095 3.120382 3.393769 2.759731 2.667504 22 H 3.999158 3.295934 3.445465 2.771134 2.294016 23 H 4.809073 4.205824 4.447679 3.816861 3.647498 6 7 8 9 10 6 O 0.000000 7 C 1.454214 0.000000 8 H 2.083283 1.097798 0.000000 9 H 2.076182 1.097045 1.865555 0.000000 10 C 2.931348 3.288164 2.929445 4.364598 0.000000 11 H 3.124586 3.413218 2.795633 4.406135 1.086210 12 C 2.828647 3.684357 3.696108 4.682365 1.369677 13 H 2.917941 4.060827 4.111663 4.939031 2.142794 14 C 3.452724 3.288243 2.929510 4.364673 1.428214 15 H 3.944997 3.413324 2.795725 4.406237 2.175849 16 C 3.790243 3.684535 3.696240 4.682545 2.403388 17 H 4.456029 4.061029 4.111811 4.939240 3.397380 18 C 3.864044 4.640294 4.815869 5.613875 2.504270 19 H 3.999125 4.958188 5.339381 5.808018 3.391907 20 H 4.808965 5.605503 5.649927 6.611116 2.982105 21 C 4.304086 4.640361 4.815917 5.613946 2.911018 22 H 4.624817 4.958252 5.339420 5.808089 3.848611 23 H 5.330624 5.605600 5.650009 6.611217 3.483459 11 12 13 14 15 11 H 0.000000 12 C 2.147005 0.000000 13 H 2.495359 1.089110 0.000000 14 C 2.175852 2.403390 3.397387 0.000000 15 H 2.488752 3.377289 4.282379 1.086211 0.000000 16 C 3.377291 2.730876 3.804801 1.369668 2.146999 17 H 4.282380 3.804780 4.866672 2.142793 2.495366 18 C 3.480908 1.508722 2.209041 2.911019 3.994375 19 H 4.307487 2.174026 2.494491 3.848623 4.931214 20 H 3.831252 2.117175 2.597160 3.483439 4.508538 21 C 3.994371 2.547140 3.519304 2.504271 3.480915 22 H 4.931202 3.324057 4.182187 3.391892 4.307472 23 H 4.508550 3.268073 4.217867 2.982138 3.831302 16 17 18 19 20 16 C 0.000000 17 H 1.089106 0.000000 18 C 2.547138 3.519293 0.000000 19 H 3.324073 4.182177 1.105215 0.000000 20 H 3.268047 4.217858 1.112530 1.762989 0.000000 21 C 1.508715 2.209037 1.542247 2.189155 2.176669 22 H 2.174016 2.494459 2.189156 2.315389 2.891890 23 H 2.117172 2.597194 2.176669 2.891868 2.269525 21 22 23 21 C 0.000000 22 H 1.105215 0.000000 23 H 1.112530 1.762990 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): 1.9432083 1.0746818 0.9887043 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 381.7327380605 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000084 0.000000 0.000200 Rot= 1.000000 0.000000 -0.000033 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.942839287296E-02 A.U. after 15 cycles NFock= 14 Conv=0.32D-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=7.40D-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 8 0.000652158 -0.000536031 0.000982180 2 6 0.012473901 -0.003635822 -0.012129357 3 1 -0.000831078 0.000272330 0.001219163 4 6 0.012467300 0.003635837 -0.012122505 5 1 -0.000830984 -0.000272182 0.001219073 6 8 0.000650206 0.000534830 0.000980944 7 6 0.001063829 -0.000000728 0.000590973 8 1 0.000031637 0.000000090 0.000033568 9 1 0.000083905 0.000000004 0.000058022 10 6 -0.000810975 0.003502546 -0.001259806 11 1 0.000811474 -0.000217578 -0.000355148 12 6 -0.012844179 0.004900226 0.010918167 13 1 -0.000468144 0.000197891 0.000241085 14 6 -0.000810590 -0.003502145 -0.001261316 15 1 0.000811338 0.000217473 -0.000355021 16 6 -0.012837734 -0.004898614 0.010912191 17 1 -0.000468449 -0.000198017 0.000241214 18 6 0.000216512 -0.000013064 0.000396557 19 1 0.000462978 0.000024034 0.000099032 20 1 -0.000251291 -0.000118492 -0.000451762 21 6 0.000216451 0.000012881 0.000395641 22 1 0.000462886 -0.000024023 0.000098911 23 1 -0.000251152 0.000118556 -0.000451805 ------------------------------------------------------------------- Cartesian Forces: Max 0.012844179 RMS 0.004323351 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 = 0.000015854 at pt 45 Maximum DWI gradient std dev = 0.019043312 at pt 24 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 0.51555 # 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 8 0 1.712433 -1.165557 -0.245866 2 6 0 0.623986 0.683694 -0.996691 3 1 0 0.220053 1.432342 -1.647853 4 6 0 0.623958 -0.683504 -0.996854 5 1 0 0.219884 -1.432009 -1.648084 6 8 0 1.712527 1.165514 -0.245625 7 6 0 2.369175 -0.000103 0.325684 8 1 0 2.200758 -0.000215 1.410436 9 1 0 3.414705 -0.000111 -0.006437 10 6 0 -0.641422 0.717636 1.442054 11 1 0 -0.144943 1.241732 2.253738 12 6 0 -1.067581 1.370559 0.323363 13 1 0 -0.886981 2.436263 0.191030 14 6 0 -0.641531 -0.717904 1.441948 15 1 0 -0.145110 -1.242190 2.253546 16 6 0 -1.067829 -1.370602 0.323187 17 1 0 -0.887348 -2.436298 0.190657 18 6 0 -2.117664 0.771255 -0.577503 19 1 0 -2.041076 1.158077 -1.609855 20 1 0 -3.100415 1.133441 -0.200818 21 6 0 -2.117791 -0.770997 -0.577612 22 1 0 -2.041235 -1.157685 -1.610018 23 1 0 -3.100612 -1.133074 -0.201008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.273364 0.000000 3 H 3.307846 1.071283 0.000000 4 C 1.407528 1.367198 2.250277 0.000000 5 H 2.065167 2.250291 2.864352 1.071278 0.000000 6 O 2.331071 1.407541 2.065168 2.273367 3.307870 7 C 1.454738 2.293891 3.250457 2.293889 3.250471 8 H 2.083223 2.957736 3.915168 2.957740 3.915155 9 H 2.076853 3.039128 3.866777 3.039115 3.866809 10 C 3.454870 2.747706 3.286406 3.084258 3.861577 11 H 3.936103 3.386436 3.923259 3.855397 4.744070 12 C 3.805836 2.252938 2.355315 2.970430 3.660404 13 H 4.463288 2.601001 2.369572 3.664280 4.423915 14 C 2.930915 3.084311 3.861703 2.747799 3.286378 15 H 3.115028 3.855461 4.744194 3.386546 3.923260 16 C 2.845299 2.970597 3.660619 2.253165 2.355395 17 H 2.926465 3.664461 4.424119 2.601252 2.369710 18 C 4.304750 2.774894 2.654732 3.131880 3.385949 19 H 4.620451 2.775530 2.278018 3.296907 3.438306 20 H 5.333941 3.834951 3.634385 4.219705 4.438524 21 C 3.864757 3.131948 3.386094 2.774996 2.654726 22 H 3.993870 3.297006 3.438473 2.775621 2.278017 23 H 4.813365 4.219762 4.438641 3.835089 3.634431 6 7 8 9 10 6 O 0.000000 7 C 1.454732 0.000000 8 H 2.083226 1.097748 0.000000 9 H 2.076849 1.097013 1.865796 0.000000 10 C 2.930859 3.290156 2.931603 4.366400 0.000000 11 H 3.114935 3.402989 2.784942 4.395640 1.086277 12 C 2.845135 3.700002 3.707127 4.698765 1.363594 13 H 2.926246 4.068976 4.117950 4.947667 2.139869 14 C 3.454961 3.290233 2.931668 4.366474 1.435539 15 H 3.936205 3.403096 2.785038 4.395744 2.178477 16 C 3.806023 3.700172 3.707255 4.698937 2.407161 17 H 4.463490 4.069179 4.118102 4.947879 3.402025 18 C 3.864706 4.641386 4.816206 5.615000 2.502154 19 H 3.993835 4.953585 5.334506 5.803265 3.386321 20 H 4.813257 5.610574 5.655418 6.615852 2.986397 21 C 4.304838 4.641453 4.816254 5.615070 2.911141 22 H 4.620558 4.953650 5.334546 5.803337 3.845965 23 H 5.334024 5.610669 5.655498 6.615952 3.488897 11 12 13 14 15 11 H 0.000000 12 C 2.143409 0.000000 13 H 2.496455 1.088969 0.000000 14 C 2.178480 2.407161 3.402030 0.000000 15 H 2.483922 3.376835 4.281981 1.086279 0.000000 16 C 3.376838 2.741160 3.813448 1.363588 2.143405 17 H 4.281982 3.813430 4.872561 2.139868 2.496461 18 C 3.482657 1.507779 2.208500 2.911142 3.994968 19 H 4.304610 2.174897 2.491763 3.845976 4.927661 20 H 3.843356 2.112677 2.598110 3.488877 4.516785 21 C 3.994965 2.549698 3.520258 2.502156 3.482664 22 H 4.927650 3.328360 4.182408 3.386307 4.304597 23 H 4.516798 3.267470 4.218296 2.986428 3.843402 16 17 18 19 20 16 C 0.000000 17 H 1.088966 0.000000 18 C 2.549695 3.520248 0.000000 19 H 3.328374 4.182399 1.105101 0.000000 20 H 3.267447 4.218287 1.113044 1.763007 0.000000 21 C 1.507774 2.208496 1.542252 2.189232 2.175869 22 H 2.174887 2.491733 2.189233 2.315762 2.890841 23 H 2.112678 2.598140 2.175869 2.890820 2.266515 21 22 23 21 C 0.000000 22 H 1.105102 0.000000 23 H 1.113045 1.763007 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): 1.9365171 1.0705341 0.9853570 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 381.4401744834 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000086 0.000000 0.000180 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.124526913722E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-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=7.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.32D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.66D-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=7.36D-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 8 0.001160846 -0.000630709 0.001175944 2 6 0.014687729 -0.003235610 -0.014499443 3 1 -0.000760098 0.000307587 0.001163088 4 6 0.014680900 0.003235808 -0.014492293 5 1 -0.000759908 -0.000307540 0.001162887 6 8 0.001159294 0.000629409 0.001174606 7 6 0.001360504 -0.000000801 0.000753396 8 1 0.000048114 0.000000092 0.000044262 9 1 0.000114035 -0.000000028 0.000078419 10 6 -0.000799297 0.003333754 -0.000938472 11 1 0.000915993 -0.000235077 -0.000388735 12 6 -0.015279306 0.005902255 0.012425562 13 1 -0.000777002 0.000311963 0.000449967 14 6 -0.000798906 -0.003333396 -0.000939812 15 1 0.000915866 0.000234927 -0.000388717 16 6 -0.015272650 -0.005900415 0.012418773 17 1 -0.000777246 -0.000312045 0.000450039 18 6 -0.000157920 0.000042804 0.000697117 19 1 0.000623861 0.000012157 0.000129272 20 1 -0.000375702 -0.000156170 -0.000650688 21 6 -0.000157367 -0.000042981 0.000696232 22 1 0.000623723 -0.000012181 0.000129153 23 1 -0.000375465 0.000156195 -0.000650557 ------------------------------------------------------------------- Cartesian Forces: Max 0.015279306 RMS 0.005053853 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 = 0.000010557 at pt 45 Maximum DWI gradient std dev = 0.010374190 at pt 47 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 0.77333 # 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 8 0 1.713366 -1.165989 -0.245065 2 6 0 0.637445 0.680777 -1.009913 3 1 0 0.212370 1.436748 -1.637581 4 6 0 0.637410 -0.680588 -1.010069 5 1 0 0.212204 -1.436414 -1.637814 6 8 0 1.713459 1.165946 -0.244825 7 6 0 2.370452 -0.000104 0.326385 8 1 0 2.201318 -0.000214 1.410962 9 1 0 3.416040 -0.000111 -0.005520 10 6 0 -0.642147 0.720528 1.441258 11 1 0 -0.135137 1.239440 2.249891 12 6 0 -1.081524 1.375872 0.334684 13 1 0 -0.896581 2.439981 0.196799 14 6 0 -0.642256 -0.720796 1.441151 15 1 0 -0.135305 -1.239900 2.249698 16 6 0 -1.081766 -1.375913 0.334501 17 1 0 -0.896950 -2.440017 0.196427 18 6 0 -2.118000 0.771308 -0.576779 19 1 0 -2.033941 1.158102 -1.608527 20 1 0 -3.105011 1.131783 -0.208421 21 6 0 -2.118126 -0.771050 -0.576889 22 1 0 -2.034102 -1.157711 -1.608691 23 1 0 -3.105205 -1.131416 -0.208610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.270054 0.000000 3 H 3.311545 1.070583 0.000000 4 C 1.406601 1.361365 2.248898 0.000000 5 H 2.065518 2.248909 2.873163 1.070578 0.000000 6 O 2.331935 1.406611 2.065519 2.270058 3.311565 7 C 1.455199 2.291856 3.252541 2.291855 3.252552 8 H 2.083160 2.961433 3.913360 2.961437 3.913347 9 H 2.077440 3.031998 3.871911 3.031989 3.871940 10 C 3.457033 2.765353 3.274511 3.099903 3.855257 11 H 3.927831 3.396367 3.907957 3.861434 4.732345 12 C 3.822116 2.290404 2.359597 2.998686 3.670618 13 H 4.473264 2.627582 2.366686 3.680708 4.429634 14 C 2.930951 3.099961 3.855382 2.765437 3.274483 15 H 3.105945 3.861504 4.732469 3.396470 3.907958 16 C 2.862294 2.998851 3.670826 2.290614 2.359671 17 H 2.937994 3.680894 4.429840 2.627829 2.366829 18 C 4.306103 2.790749 2.645513 3.144524 3.380782 19 H 4.615489 2.778935 2.263714 3.297734 3.431842 20 H 5.338338 3.853799 3.624985 4.234742 4.432011 21 C 3.866059 3.144596 3.380925 2.790844 2.645508 22 H 3.987864 3.297837 3.432009 2.779023 2.263717 23 H 4.818833 4.234804 4.432125 3.853927 3.625032 6 7 8 9 10 6 O 0.000000 7 C 1.455195 0.000000 8 H 2.083163 1.097686 0.000000 9 H 2.077436 1.097004 1.866005 0.000000 10 C 2.930896 3.292112 2.933544 4.368223 0.000000 11 H 3.105852 3.393275 2.774809 4.385684 1.086377 12 C 2.862137 3.716115 3.718741 4.715628 1.359056 13 H 2.937772 4.079743 4.126223 4.959202 2.137740 14 C 3.457123 3.292189 2.933609 4.368297 1.441324 15 H 3.927934 3.393383 2.774907 4.385789 2.180308 16 C 3.822296 3.716278 3.718865 4.715793 2.411067 17 H 4.473467 4.079948 4.126378 4.959416 3.406402 18 C 3.866007 4.642950 4.816936 5.616674 2.500639 19 H 3.987825 4.948131 5.328830 5.797705 3.380791 20 H 4.818728 5.616749 5.662238 6.621666 2.992703 21 C 4.306189 4.643015 4.816984 5.616744 2.911398 22 H 4.615595 4.948198 5.328873 5.797779 3.842851 23 H 5.338418 5.616841 5.662316 6.621763 3.495485 11 12 13 14 15 11 H 0.000000 12 C 2.140626 0.000000 13 H 2.497255 1.088827 0.000000 14 C 2.180310 2.411067 3.406407 0.000000 15 H 2.479339 3.377110 4.281993 1.086378 0.000000 16 C 3.377113 2.751785 3.822866 1.359051 2.140623 17 H 4.281994 3.822851 4.879999 2.137739 2.497260 18 C 3.484387 1.506833 2.207886 2.911398 3.995624 19 H 4.301100 2.174992 2.489178 3.842861 4.923529 20 H 3.856817 2.109275 2.598605 3.495468 4.526189 21 C 3.995622 2.552408 3.521575 2.500640 3.484393 22 H 4.923520 3.332139 4.182958 3.380778 4.301087 23 H 4.526200 3.267560 4.218680 2.992731 3.856858 16 17 18 19 20 16 C 0.000000 17 H 1.088825 0.000000 18 C 2.552405 3.521566 0.000000 19 H 3.332151 4.182950 1.105070 0.000000 20 H 3.267541 4.218672 1.113472 1.763003 0.000000 21 C 1.506829 2.207881 1.542359 2.189291 2.174968 22 H 2.174983 2.489152 2.189291 2.315812 2.889530 23 H 2.109278 2.598631 2.174968 2.889510 2.263200 21 22 23 21 C 0.000000 22 H 1.105071 0.000000 23 H 1.113471 1.763003 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): 1.9291782 1.0659634 0.9817296 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 381.1010194863 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000091 0.000000 0.000151 Rot= 1.000000 0.000000 -0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.157664365757E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-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=3.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=5.19D-08 Max=5.05D-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 8 0.001639303 -0.000634372 0.001208983 2 6 0.015439610 -0.002474520 -0.015415896 3 1 -0.000544171 0.000282184 0.000937626 4 6 0.015433168 0.002474903 -0.015409009 5 1 -0.000543949 -0.000282169 0.000937403 6 8 0.001638147 0.000632971 0.001207563 7 6 0.001548193 -0.000000802 0.000850527 8 1 0.000060283 0.000000089 0.000051272 9 1 0.000136465 -0.000000052 0.000096955 10 6 -0.000710340 0.002771027 -0.000528830 11 1 0.000907958 -0.000227058 -0.000383610 12 6 -0.016174250 0.006191168 0.012704130 13 1 -0.001065660 0.000401130 0.000656901 14 6 -0.000709946 -0.002770875 -0.000530252 15 1 0.000907851 0.000226887 -0.000383618 16 6 -0.016167732 -0.006189170 0.012697451 17 1 -0.001065816 -0.000401172 0.000656901 18 6 -0.000636040 0.000098437 0.000975008 19 1 0.000740161 -0.000006989 0.000155679 20 1 -0.000469221 -0.000171165 -0.000807545 21 6 -0.000635095 -0.000098582 0.000974118 22 1 0.000739993 0.000006944 0.000155560 23 1 -0.000468914 0.000171186 -0.000807318 ------------------------------------------------------------------- Cartesian Forces: Max 0.016174250 RMS 0.005287417 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 = 0.000006429 at pt 34 Maximum DWI gradient std dev = 0.007222654 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 1.03112 # 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 8 0 1.714573 -1.166394 -0.244296 2 6 0 0.650937 0.678666 -1.023323 3 1 0 0.207477 1.440380 -1.629949 4 6 0 0.650897 -0.678476 -1.023473 5 1 0 0.207314 -1.440045 -1.630184 6 8 0 1.714665 1.166350 -0.244057 7 6 0 2.371840 -0.000104 0.327141 8 1 0 2.201964 -0.000213 1.411532 9 1 0 3.417550 -0.000112 -0.004427 10 6 0 -0.642761 0.722791 1.440854 11 1 0 -0.125938 1.237311 2.246244 12 6 0 -1.095607 1.381159 0.345720 13 1 0 -0.908814 2.444374 0.204502 14 6 0 -0.642870 -0.723059 1.440746 15 1 0 -0.126107 -1.237773 2.246051 16 6 0 -1.095844 -1.381198 0.345532 17 1 0 -0.909184 -2.444410 0.204129 18 6 0 -2.118749 0.771401 -0.575842 19 1 0 -2.025901 1.157932 -1.606978 20 1 0 -3.110367 1.130117 -0.217280 21 6 0 -2.118874 -0.771143 -0.575952 22 1 0 -2.026064 -1.157541 -1.607142 23 1 0 -3.110559 -1.129750 -0.217466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.267697 0.000000 3 H 3.314610 1.069981 0.000000 4 C 1.405912 1.357141 2.248106 0.000000 5 H 2.065769 2.248114 2.880425 1.069978 0.000000 6 O 2.332744 1.405919 2.065770 2.267702 3.314627 7 C 1.455600 2.290413 3.254176 2.290413 3.254186 8 H 2.083098 2.965650 3.912019 2.965653 3.912005 9 H 2.077952 3.025399 3.875810 3.025393 3.875837 10 C 3.459158 2.783481 3.266140 3.116088 3.851203 11 H 3.920213 3.406711 3.895801 3.868431 4.722921 12 C 3.838653 2.327701 2.367447 3.027715 3.682525 13 H 4.485669 2.656708 2.370510 3.700380 4.438527 14 C 2.931458 3.116151 3.851327 2.783557 3.266112 15 H 3.097584 3.868506 4.723045 3.406807 3.895803 16 C 2.879667 3.027878 3.682726 2.327895 2.367517 17 H 2.952713 3.700570 4.438734 2.656950 2.370658 18 C 4.308055 2.807134 2.640077 3.158078 3.378269 19 H 4.609831 2.781332 2.251285 3.298199 3.425970 20 H 5.343664 3.873102 3.619391 4.250654 4.428209 21 C 3.868015 3.158154 3.378410 2.807222 2.640073 22 H 3.981180 3.298307 3.426137 2.781419 2.251292 23 H 4.825345 4.250720 4.428322 3.873221 3.619438 6 7 8 9 10 6 O 0.000000 7 C 1.455597 0.000000 8 H 2.083099 1.097616 0.000000 9 H 2.077949 1.097018 1.866170 0.000000 10 C 2.931404 3.294048 2.935312 4.370075 0.000000 11 H 3.097491 3.384235 2.765382 4.376419 1.086503 12 C 2.879516 3.732482 3.730700 4.732769 1.355668 13 H 2.952490 4.093068 4.136408 4.973589 2.136165 14 C 3.459248 3.294124 2.935377 4.370147 1.445850 15 H 3.920318 3.384343 2.765483 4.376525 2.181533 16 C 3.838825 3.732639 3.730820 4.732927 2.414909 17 H 4.485871 4.093273 4.136565 4.973804 3.410518 18 C 3.867962 4.644997 4.818050 5.618929 2.499593 19 H 3.981138 4.941861 5.322363 5.791407 3.375160 20 H 4.825243 5.623913 5.670233 6.628456 3.000734 21 C 4.308139 4.645061 4.818099 5.618997 2.911745 22 H 4.609938 4.941930 5.322408 5.791483 3.839200 23 H 5.343741 5.624001 5.670307 6.628550 3.503135 11 12 13 14 15 11 H 0.000000 12 C 2.138443 0.000000 13 H 2.497720 1.088697 0.000000 14 C 2.181535 2.414909 3.410521 0.000000 15 H 2.475085 3.377868 4.282378 1.086504 0.000000 16 C 3.377871 2.762357 3.832737 1.355665 2.138442 17 H 4.282380 3.832725 4.888784 2.136164 2.497724 18 C 3.486048 1.505955 2.207197 2.911745 3.996309 19 H 4.296915 2.174467 2.486820 3.839208 4.918786 20 H 3.871338 2.106953 2.598463 3.503121 4.536597 21 C 3.996308 2.555183 3.523195 2.499595 3.486053 22 H 4.918778 3.335329 4.183789 3.375148 4.296902 23 H 4.536607 3.268313 4.219016 3.000759 3.871374 16 17 18 19 20 16 C 0.000000 17 H 1.088695 0.000000 18 C 2.555181 3.523187 0.000000 19 H 3.335338 4.183782 1.105110 0.000000 20 H 3.268297 4.219009 1.113799 1.762981 0.000000 21 C 1.505952 2.207192 1.542545 2.189290 2.174050 22 H 2.174458 2.486796 2.189290 2.315473 2.888046 23 H 2.106957 2.598485 2.174050 2.888029 2.259866 21 22 23 21 C 0.000000 22 H 1.105111 0.000000 23 H 1.113799 1.762981 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): 1.9214508 1.0610266 0.9778758 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 380.7243437825 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000095 0.000000 0.000121 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.191325635262E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-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=5.26D-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 8 0.002034854 -0.000571536 0.001115237 2 6 0.015344093 -0.001757716 -0.015394149 3 1 -0.000283700 0.000231978 0.000648384 4 6 0.015338376 0.001758273 -0.015387870 5 1 -0.000283489 -0.000231973 0.000648173 6 8 0.002034053 0.000570073 0.001113729 7 6 0.001652993 -0.000000766 0.000899813 8 1 0.000065812 0.000000083 0.000054905 9 1 0.000152425 -0.000000067 0.000114688 10 6 -0.000618371 0.002158944 -0.000196480 11 1 0.000835805 -0.000205248 -0.000356946 12 6 -0.016122607 0.005981964 0.012356836 13 1 -0.001303724 0.000457354 0.000833709 14 6 -0.000617898 -0.002158943 -0.000197859 15 1 0.000835714 0.000205077 -0.000356971 16 6 -0.016116522 -0.005980007 0.012350610 17 1 -0.001303784 -0.000457363 0.000833634 18 6 -0.001111167 0.000137074 0.001196498 19 1 0.000814108 -0.000028502 0.000178670 20 1 -0.000525631 -0.000164230 -0.000914521 21 6 -0.001109970 -0.000137161 0.001195604 22 1 0.000813930 0.000028439 0.000178552 23 1 -0.000525298 0.000164255 -0.000914250 ------------------------------------------------------------------- Cartesian Forces: Max 0.016122607 RMS 0.005232783 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 = 0.000003884 at pt 34 Maximum DWI gradient std dev = 0.005231414 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 1.28893 # 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 8 0 1.716045 -1.166752 -0.243602 2 6 0 0.664432 0.677146 -1.036784 3 1 0 0.205331 1.443278 -1.625034 4 6 0 0.664387 -0.676955 -1.036929 5 1 0 0.205170 -1.442943 -1.625271 6 8 0 1.716137 1.166707 -0.243364 7 6 0 2.373332 -0.000105 0.327948 8 1 0 2.202648 -0.000212 1.412135 9 1 0 3.419236 -0.000112 -0.003121 10 6 0 -0.643304 0.724555 1.440724 11 1 0 -0.117481 1.235377 2.242828 12 6 0 -1.109736 1.386262 0.356528 13 1 0 -0.923567 2.449302 0.214055 14 6 0 -0.643412 -0.724823 1.440615 15 1 0 -0.117652 -1.235841 2.242635 16 6 0 -1.109968 -1.386300 0.356335 17 1 0 -0.923937 -2.449338 0.213681 18 6 0 -2.119914 0.771520 -0.574709 19 1 0 -2.017060 1.157552 -1.605189 20 1 0 -3.116318 1.128581 -0.227229 21 6 0 -2.120038 -0.771262 -0.574820 22 1 0 -2.017225 -1.157162 -1.605355 23 1 0 -3.116506 -1.128213 -0.227412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.266051 0.000000 3 H 3.317057 1.069472 0.000000 4 C 1.405436 1.354101 2.247663 0.000000 5 H 2.065922 2.247669 2.886222 1.069469 0.000000 6 O 2.333458 1.405442 2.065923 2.266056 3.317071 7 C 1.455940 2.289433 3.255414 2.289434 3.255422 8 H 2.083042 2.970207 3.911181 2.970209 3.911167 9 H 2.078398 3.019286 3.878552 3.019283 3.878576 10 C 3.461289 2.801869 3.261229 3.132579 3.849452 11 H 3.913359 3.417436 3.886873 3.876228 4.715898 12 C 3.855266 2.364707 2.378916 3.057140 3.696066 13 H 4.500316 2.688285 2.380911 3.722908 4.450476 14 C 2.932392 3.132647 3.849575 2.801937 3.261203 15 H 3.090080 3.876308 4.716022 3.417525 3.886875 16 C 2.897322 3.057300 3.696261 2.364887 2.378982 17 H 2.970461 3.723101 4.450683 2.688520 2.381062 18 C 4.310581 2.824005 2.638410 3.172391 3.378393 19 H 4.603518 2.782854 2.240772 3.298257 3.420714 20 H 5.349818 3.892717 3.617492 4.267237 4.427137 21 C 3.870614 3.172470 3.378532 2.824086 2.638407 22 H 3.973885 3.298369 3.420881 2.782939 2.240782 23 H 4.832732 4.267306 4.427247 3.892828 3.617540 6 7 8 9 10 6 O 0.000000 7 C 1.455937 0.000000 8 H 2.083044 1.097540 0.000000 9 H 2.078396 1.097052 1.866290 0.000000 10 C 2.932339 3.295981 2.936928 4.371963 0.000000 11 H 3.089988 3.375993 2.756761 4.367962 1.086646 12 C 2.897177 3.748946 3.742794 4.750050 1.353106 13 H 2.970239 4.108784 4.148341 4.990665 2.134952 14 C 3.461378 3.296056 2.936993 4.372035 1.449378 15 H 3.913465 3.376102 2.756864 4.368068 2.182321 16 C 3.855431 3.749095 3.742910 4.750201 2.418550 17 H 4.500518 4.108988 4.148499 4.990878 3.414380 18 C 3.870562 4.647521 4.819508 5.621772 2.498911 19 H 3.973841 4.934849 5.315130 5.784473 3.369315 20 H 4.832632 5.631910 5.679180 6.636087 3.010167 21 C 4.310664 4.647585 4.819556 5.621839 2.912153 22 H 4.603626 4.934919 5.315177 5.784551 3.834986 23 H 5.349892 5.631995 5.679252 6.636177 3.511718 11 12 13 14 15 11 H 0.000000 12 C 2.136695 0.000000 13 H 2.497861 1.088583 0.000000 14 C 2.182323 2.418550 3.414383 0.000000 15 H 2.471219 3.378914 4.283097 1.086646 0.000000 16 C 3.378917 2.772562 3.842763 1.353104 2.136694 17 H 4.283100 3.842754 4.898641 2.134951 2.497865 18 C 3.487609 1.505181 2.206433 2.912152 3.996996 19 H 4.292050 2.173449 2.484753 3.834993 4.913434 20 H 3.886594 2.105598 2.597536 3.511705 4.547826 21 C 3.996996 2.557934 3.525039 2.498912 3.487612 22 H 4.913429 3.337892 4.184844 3.369304 4.292039 23 H 4.547834 3.269663 4.219300 3.010188 3.886624 16 17 18 19 20 16 C 0.000000 17 H 1.088581 0.000000 18 C 2.557932 3.525031 0.000000 19 H 3.337899 4.184837 1.105211 0.000000 20 H 3.269650 4.219294 1.114027 1.762947 0.000000 21 C 1.505179 2.206430 1.542781 2.189198 2.173199 22 H 2.173441 2.484731 2.189198 2.314713 2.886496 23 H 2.105603 2.597555 2.173199 2.886481 2.256794 21 22 23 21 C 0.000000 22 H 1.105211 0.000000 23 H 1.114027 1.762948 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): 1.9135524 1.0557780 0.9738435 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 380.3188502302 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000100 0.000000 0.000092 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.224185454658E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-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=2.14D-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 8 0.002335227 -0.000468313 0.000930187 2 6 0.014778739 -0.001205490 -0.014792257 3 1 -0.000036110 0.000177843 0.000360094 4 6 0.014773937 0.001206173 -0.014786750 5 1 -0.000035940 -0.000177853 0.000359916 6 8 0.002334806 0.000466846 0.000928642 7 6 0.001696245 -0.000000682 0.000916218 8 1 0.000063753 0.000000074 0.000055743 9 1 0.000163095 -0.000000080 0.000131941 10 6 -0.000548703 0.001629008 0.000029862 11 1 0.000731993 -0.000176882 -0.000318870 12 6 -0.015523213 0.005468805 0.011698142 13 1 -0.001478251 0.000481084 0.000966874 14 6 -0.000548138 -0.001629099 0.000028551 15 1 0.000731928 0.000176720 -0.000318894 16 6 -0.015517707 -0.005467037 0.011692533 17 1 -0.001478237 -0.000481048 0.000966745 18 6 -0.001524877 0.000153758 0.001350469 19 1 0.000850003 -0.000048702 0.000198354 20 1 -0.000547584 -0.000141390 -0.000972805 21 6 -0.001523545 -0.000153790 0.001349595 22 1 0.000849836 0.000048630 0.000198234 23 1 -0.000547259 0.000141423 -0.000972525 ------------------------------------------------------------------- Cartesian Forces: Max 0.015523213 RMS 0.005015464 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 = 0.000002343 at pt 34 Maximum DWI gradient std dev = 0.003922234 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.54675 # 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 8 0 1.717770 -1.167048 -0.243026 2 6 0 0.677917 0.676049 -1.050185 3 1 0 0.205753 1.445525 -1.622747 4 6 0 0.677869 -0.675858 -1.050325 5 1 0 0.205594 -1.445189 -1.622986 6 8 0 1.717862 1.167001 -0.242789 7 6 0 2.374917 -0.000106 0.328802 8 1 0 2.203302 -0.000211 1.412763 9 1 0 3.421098 -0.000113 -0.001559 10 6 0 -0.643810 0.725932 1.440785 11 1 0 -0.109855 1.233659 2.239676 12 6 0 -1.123852 1.391066 0.367146 13 1 0 -0.940634 2.454607 0.225299 14 6 0 -0.643918 -0.726200 1.440674 15 1 0 -0.110026 -1.234124 2.239482 16 6 0 -1.124079 -1.391103 0.366947 17 1 0 -0.941004 -2.454643 0.224924 18 6 0 -2.121482 0.771648 -0.573403 19 1 0 -2.007555 1.156964 -1.603146 20 1 0 -3.122695 1.127285 -0.238067 21 6 0 -2.121605 -0.771390 -0.573515 22 1 0 -2.007721 -1.156575 -1.603313 23 1 0 -3.122879 -1.126917 -0.238247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.264907 0.000000 3 H 3.318940 1.069046 0.000000 4 C 1.405132 1.351906 2.247404 0.000000 5 H 2.065994 2.247408 2.890714 1.069044 0.000000 6 O 2.334049 1.405136 2.065994 2.264913 3.318951 7 C 1.456222 2.288799 3.256327 2.288800 3.256333 8 H 2.082999 2.974935 3.910840 2.974936 3.910827 9 H 2.078790 3.013611 3.880279 3.013610 3.880301 10 C 3.463474 2.820351 3.259570 3.149203 3.849928 11 H 3.907354 3.428512 3.881083 3.884697 4.711251 12 C 3.871831 2.401344 2.393844 3.086681 3.711118 13 H 4.516949 2.722102 2.397442 3.747877 4.465245 14 C 2.933728 3.149274 3.850049 2.820413 3.259544 15 H 3.083534 3.884781 4.711375 3.428596 3.881085 16 C 2.915197 3.086838 3.711306 2.401510 2.393907 17 H 2.990980 3.748072 4.465451 2.722331 2.397593 18 C 4.313647 2.841320 2.640314 3.187333 3.381017 19 H 4.596630 2.783668 2.232125 3.297931 3.416083 20 H 5.356687 3.912519 3.619003 4.284317 4.428671 21 C 3.873831 3.187416 3.381153 2.841395 2.640312 22 H 3.966078 3.298047 3.416250 2.783752 2.232140 23 H 4.840818 4.284388 4.428780 3.912622 3.619051 6 7 8 9 10 6 O 0.000000 7 C 1.456220 0.000000 8 H 2.083000 1.097462 0.000000 9 H 2.078789 1.097101 1.866369 0.000000 10 C 2.933676 3.297931 2.938387 4.373897 0.000000 11 H 3.083443 3.368636 2.748985 4.360385 1.086794 12 C 2.915058 3.765398 3.754853 4.767378 1.351127 13 H 2.990759 4.126647 4.161795 5.010172 2.133969 14 C 3.463562 3.298005 2.938452 4.373967 1.452133 15 H 3.907461 3.368745 2.749089 4.360491 2.182811 16 C 3.871989 3.765542 3.754966 4.767523 2.421905 17 H 4.517149 4.126849 4.161954 5.010384 3.417997 18 C 3.873780 4.650504 4.821242 5.625195 2.498511 19 H 3.966031 4.927200 5.307172 5.777039 3.363198 20 H 4.840722 5.640576 5.688825 6.644410 3.020678 21 C 4.313728 4.650566 4.821290 5.625260 2.912603 22 H 4.596738 4.927272 5.307222 5.777118 3.830224 23 H 5.356758 5.640657 5.688893 6.644497 3.521077 11 12 13 14 15 11 H 0.000000 12 C 2.135260 0.000000 13 H 2.497723 1.088489 0.000000 14 C 2.182813 2.421904 3.417998 0.000000 15 H 2.467783 3.380106 4.284108 1.086794 0.000000 16 C 3.380109 2.782169 3.852687 1.351125 2.135259 17 H 4.284111 3.852680 4.909250 2.133969 2.497726 18 C 3.489055 1.504519 2.205602 2.912602 3.997675 19 H 4.286540 2.172046 2.483024 3.830229 4.907516 20 H 3.902272 2.105050 2.595743 3.521067 4.559680 21 C 3.997674 2.560580 3.527018 2.498511 3.489058 22 H 4.907512 3.339822 4.186064 3.363189 4.286529 23 H 4.559685 3.271521 4.219524 3.020695 3.902297 16 17 18 19 20 16 C 0.000000 17 H 1.088488 0.000000 18 C 2.560579 3.527011 0.000000 19 H 3.339827 4.186057 1.105359 0.000000 20 H 3.271511 4.219519 1.114161 1.762913 0.000000 21 C 1.504517 2.205598 1.543038 2.188995 2.172481 22 H 2.172039 2.483005 2.188995 2.313539 2.884975 23 H 2.105055 2.595759 2.172481 2.884963 2.254201 21 22 23 21 C 0.000000 22 H 1.105360 0.000000 23 H 1.114161 1.762913 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): 1.9056518 1.0502653 0.9696713 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 379.8921401928 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000106 0.000000 0.000068 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.255517297308E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-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=5.96D-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 8 0.002550985 -0.000349307 0.000687588 2 6 0.013966019 -0.000814452 -0.013855018 3 1 0.000171759 0.000129887 0.000107612 4 6 0.013962122 0.000815203 -0.013850406 5 1 0.000171895 -0.000129888 0.000107476 6 8 0.002550869 0.000347887 0.000685981 7 6 0.001694036 -0.000000609 0.000910969 8 1 0.000054422 0.000000066 0.000054426 9 1 0.000169539 -0.000000085 0.000148776 10 6 -0.000505691 0.001209728 0.000171685 11 1 0.000617562 -0.000146547 -0.000275878 12 6 -0.014631868 0.004803673 0.010891243 13 1 -0.001587840 0.000476378 0.001053231 14 6 -0.000505033 -0.001209875 0.000170504 15 1 0.000617522 0.000146407 -0.000275912 16 6 -0.014627005 -0.004802132 0.010886334 17 1 -0.001587754 -0.000476322 0.001053056 18 6 -0.001852506 0.000150866 0.001438799 19 1 0.000853316 -0.000065187 0.000214543 20 1 -0.000542345 -0.000110439 -0.000988824 21 6 -0.001851128 -0.000150841 0.001437951 22 1 0.000853167 0.000065111 0.000214426 23 1 -0.000542042 0.000110477 -0.000988561 ------------------------------------------------------------------- Cartesian Forces: Max 0.014631868 RMS 0.004711733 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 = 0.000001395 at pt 34 Maximum DWI gradient std dev = 0.003066206 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.80458 # 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 8 0 1.719744 -1.167274 -0.242605 2 6 0 0.691391 0.675250 -1.063440 3 1 0 0.208493 1.447220 -1.622884 4 6 0 0.691339 -0.675058 -1.063576 5 1 0 0.208335 -1.446884 -1.623124 6 8 0 1.719836 1.167227 -0.242369 7 6 0 2.376588 -0.000106 0.329700 8 1 0 2.203851 -0.000211 1.413402 9 1 0 3.423136 -0.000114 0.000302 10 6 0 -0.644311 0.727011 1.440979 11 1 0 -0.103101 1.232167 2.236809 12 6 0 -1.137926 1.395497 0.377596 13 1 0 -0.959754 2.460123 0.238032 14 6 0 -0.644418 -0.727279 1.440868 15 1 0 -0.103273 -1.232634 2.236615 16 6 0 -1.138148 -1.395532 0.377393 17 1 0 -0.960123 -2.460158 0.237654 18 6 0 -2.123432 0.771773 -0.571950 19 1 0 -1.997538 1.156189 -1.600837 20 1 0 -3.129350 1.126292 -0.249587 21 6 0 -2.123553 -0.771515 -0.572063 22 1 0 -1.997706 -1.155800 -1.601005 23 1 0 -3.129530 -1.125924 -0.249765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.264106 0.000000 3 H 3.320336 1.068694 0.000000 4 C 1.404950 1.350308 2.247228 0.000000 5 H 2.066004 2.247230 2.894104 1.068692 0.000000 6 O 2.334501 1.404954 2.066005 2.264111 3.320346 7 C 1.456454 2.288413 3.256989 2.288415 3.256994 8 H 2.082969 2.979686 3.910952 2.979687 3.910939 9 H 2.079137 3.008337 3.881165 3.008338 3.881186 10 C 3.465766 2.838819 3.260865 3.165842 3.852475 11 H 3.902253 3.439915 3.878218 3.893736 4.708864 12 C 3.888280 2.437569 2.411937 3.116149 3.727524 13 H 4.535276 2.757876 2.419459 3.774871 4.482526 14 C 2.935463 3.165917 3.852594 2.838875 3.260838 15 H 3.078018 3.893825 4.708987 3.439994 3.878220 16 C 2.933266 3.116304 3.727706 2.437724 2.411996 17 H 3.013948 3.775067 4.482730 2.758098 2.419610 18 C 4.317218 2.859040 2.645480 3.202804 3.385933 19 H 4.589277 2.783961 2.225255 3.297298 3.412091 20 H 5.364160 3.932411 3.623552 4.301756 4.432604 21 C 3.877641 3.202888 3.386067 2.859110 2.645478 22 H 3.957881 3.297418 3.412258 2.784045 2.225272 23 H 4.849456 4.301829 4.432711 3.932507 3.623600 6 7 8 9 10 6 O 0.000000 7 C 1.456452 0.000000 8 H 2.082969 1.097383 0.000000 9 H 2.079136 1.097162 1.866416 0.000000 10 C 2.935412 3.299921 2.939667 4.375887 0.000000 11 H 3.077928 3.362205 2.742040 4.353714 1.086939 12 C 2.933133 3.781774 3.766745 4.784701 1.349560 13 H 3.013730 4.146361 4.176498 5.031800 2.133135 14 C 3.465853 3.299993 2.939732 4.375956 1.454291 15 H 3.902361 3.362315 2.742146 4.353821 2.183110 16 C 3.888433 3.781912 3.766855 4.784840 2.424929 17 H 4.535474 4.146561 4.176656 5.032008 3.421371 18 C 3.877591 4.653918 4.823169 5.629183 2.498337 19 H 3.957831 4.919042 5.298544 5.769263 3.356794 20 H 4.849364 5.649753 5.698910 6.653293 3.031973 21 C 4.317297 4.653979 4.823216 5.629247 2.913088 22 H 4.589386 4.919116 5.298596 5.769344 3.824961 23 H 5.364228 5.649831 5.698975 6.653376 3.531048 11 12 13 14 15 11 H 0.000000 12 C 2.134059 0.000000 13 H 2.497367 1.088417 0.000000 14 C 2.183112 2.424928 3.421372 0.000000 15 H 2.464802 3.381351 4.285365 1.086939 0.000000 16 C 3.381353 2.791029 3.862294 1.349558 2.134059 17 H 4.285368 3.862289 4.920281 2.133134 2.497369 18 C 3.490391 1.503959 2.204709 2.913087 3.998341 19 H 4.280443 2.170346 2.481668 3.824964 4.901097 20 H 3.918106 2.105137 2.593072 3.531041 4.571967 21 C 3.998341 2.563056 3.529046 2.498337 3.490392 22 H 4.901095 3.341138 4.187398 3.356785 4.280433 23 H 4.571970 3.273779 4.219669 3.031986 3.918125 16 17 18 19 20 16 C 0.000000 17 H 1.088416 0.000000 18 C 2.563054 3.529040 0.000000 19 H 3.341141 4.187391 1.105546 0.000000 20 H 3.273772 4.219665 1.114214 1.762886 0.000000 21 C 1.503958 2.204706 1.543288 2.188675 2.171932 22 H 2.170339 2.481652 2.188675 2.311989 2.883555 23 H 2.105141 2.593084 2.171932 2.883546 2.252216 21 22 23 21 C 0.000000 22 H 1.105547 0.000000 23 H 1.114213 1.762886 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): 1.8978698 1.0445272 0.9653872 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 379.4502780924 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000114 0.000000 0.000049 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.284942074011E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-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=3.61D-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 8 0.002700909 -0.000233981 0.000416126 2 6 0.013034834 -0.000547993 -0.012747040 3 1 0.000331804 0.000091666 -0.000094366 4 6 0.013031786 0.000548760 -0.012743317 5 1 0.000331910 -0.000091661 -0.000094468 6 8 0.002701063 0.000232653 0.000414485 7 6 0.001658096 -0.000000530 0.000891819 8 1 0.000038951 0.000000059 0.000051496 9 1 0.000172618 -0.000000086 0.000165170 10 6 -0.000488053 0.000891823 0.000257372 11 1 0.000505452 -0.000117177 -0.000232415 12 6 -0.013605511 0.004091933 0.010026398 13 1 -0.001637616 0.000449223 0.001095829 14 6 -0.000487320 -0.000891997 0.000256322 15 1 0.000505441 0.000117060 -0.000232452 16 6 -0.013601277 -0.004090642 0.010022182 17 1 -0.001637477 -0.000449148 0.001095626 18 6 -0.002090376 0.000134197 0.001470065 19 1 0.000830060 -0.000076724 0.000227048 20 1 -0.000518240 -0.000078292 -0.000971154 21 6 -0.002089023 -0.000134127 0.001469263 22 1 0.000829939 0.000076649 0.000226932 23 1 -0.000517972 0.000078334 -0.000970922 ------------------------------------------------------------------- Cartesian Forces: Max 0.013605511 RMS 0.004368373 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 = 0.000000800 at pt 34 Maximum DWI gradient std dev = 0.002548576 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.06242 # 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 8 0 1.721970 -1.167431 -0.242375 2 6 0 0.704857 0.674662 -1.076485 3 1 0 0.213274 1.448470 -1.625173 4 6 0 0.704802 -0.674469 -1.076618 5 1 0 0.213117 -1.448134 -1.625414 6 8 0 1.722062 1.167382 -0.242140 7 6 0 2.378336 -0.000107 0.330642 8 1 0 2.204214 -0.000210 1.414045 9 1 0 3.425352 -0.000116 0.002513 10 6 0 -0.644838 0.727860 1.441277 11 1 0 -0.097223 1.230905 2.234241 12 6 0 -1.151948 1.399511 0.387897 13 1 0 -0.980631 2.465688 0.252025 14 6 0 -0.644944 -0.728128 1.441164 15 1 0 -0.097394 -1.231374 2.234047 16 6 0 -1.152166 -1.399545 0.387689 17 1 0 -0.980997 -2.465722 0.251645 18 6 0 -2.125740 0.771883 -0.570375 19 1 0 -1.987176 1.155256 -1.598253 20 1 0 -3.136165 1.125623 -0.261590 21 6 0 -2.125860 -0.771625 -0.570489 22 1 0 -1.987345 -1.154869 -1.598423 23 1 0 -3.136342 -1.125254 -0.261765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.263530 0.000000 3 H 3.321330 1.068406 0.000000 4 C 1.404850 1.349132 2.247084 0.000000 5 H 2.065969 2.247086 2.896605 1.068405 0.000000 6 O 2.334813 1.404853 2.065970 2.263535 3.321338 7 C 1.456643 2.288199 3.257466 2.288201 3.257470 8 H 2.082952 2.984337 3.911440 2.984336 3.911427 9 H 2.079448 3.003441 3.881393 3.003443 3.881412 10 C 3.468226 2.857207 3.264774 3.182428 3.856894 11 H 3.898090 3.451615 3.877992 3.903266 4.708556 12 C 3.904592 2.473367 2.432833 3.145428 3.745118 13 H 4.555001 2.795278 2.446224 3.803493 4.501979 14 C 2.937614 3.182506 3.857012 2.857257 3.264748 15 H 3.073571 3.903358 4.708679 3.451689 3.877994 16 C 2.951527 3.145580 3.745294 2.473511 2.432888 17 H 3.039021 3.803689 4.502181 2.795494 2.446374 18 C 4.321272 2.877130 2.653555 3.218724 3.392910 19 H 4.581598 2.783927 2.220062 3.296474 3.408763 20 H 5.372145 3.952324 3.630747 4.319447 4.438686 21 C 3.882024 3.218809 3.393041 2.877195 2.653553 22 H 3.949435 3.296597 3.408931 2.784011 2.220082 23 H 4.858534 4.319522 4.438790 3.952414 3.630794 6 7 8 9 10 6 O 0.000000 7 C 1.456642 0.000000 8 H 2.082953 1.097306 0.000000 9 H 2.079448 1.097229 1.866440 0.000000 10 C 2.937565 3.301973 2.940736 4.377949 0.000000 11 H 3.073483 3.356705 2.735869 4.347937 1.087074 12 C 2.951400 3.798041 3.778362 4.801994 1.348290 13 H 3.038806 4.167611 4.192157 5.055208 2.132398 14 C 3.468313 3.302045 2.940800 4.378017 1.455988 15 H 3.898199 3.356815 2.735976 4.348043 2.183295 16 C 3.904739 3.798174 3.778469 4.802128 2.427608 17 H 4.555195 4.167808 4.192314 5.055413 3.424499 18 C 3.881975 4.657735 4.825199 5.633720 2.498349 19 H 3.949384 4.910519 5.289309 5.761318 3.350117 20 H 4.858445 5.659304 5.709194 6.662623 3.043794 21 C 4.321350 4.657795 4.825245 5.633782 2.913603 22 H 4.581708 4.910594 5.289363 5.761400 3.819262 23 H 5.372211 5.659379 5.709256 6.662702 3.541465 11 12 13 14 15 11 H 0.000000 12 C 2.133041 0.000000 13 H 2.496854 1.088367 0.000000 14 C 2.183296 2.427607 3.424500 0.000000 15 H 2.462279 3.382589 4.286815 1.087074 0.000000 16 C 3.382592 2.799056 3.871415 1.348289 2.133040 17 H 4.286817 3.871410 4.931410 2.132398 2.496856 18 C 3.491626 1.503486 2.203767 2.913602 3.999000 19 H 4.273834 2.168423 2.480704 3.819264 4.894262 20 H 3.933882 2.105698 2.589576 3.541461 4.584514 21 C 3.999001 2.565314 3.531044 2.498349 3.491627 22 H 4.894261 3.341887 4.188802 3.350110 4.273826 23 H 4.584515 3.276327 4.219708 3.043803 3.933897 16 17 18 19 20 16 C 0.000000 17 H 1.088366 0.000000 18 C 2.565313 3.531039 0.000000 19 H 3.341888 4.188795 1.105762 0.000000 20 H 3.276322 4.219706 1.114199 1.762873 0.000000 21 C 1.503485 2.203764 1.543508 2.188243 2.171563 22 H 2.168417 2.480690 2.188243 2.310125 2.882282 23 H 2.105702 2.589586 2.171563 2.882275 2.250876 21 22 23 21 C 0.000000 22 H 1.105762 0.000000 23 H 1.114198 1.762874 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): 1.8902867 1.0385925 0.9610082 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 378.9977926385 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000124 0.000000 0.000036 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.312284904739E-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=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.13D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=5.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.44D-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=3.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002803700 -0.000134853 0.000138057 2 6 0.012059843 -0.000369268 -0.011576310 3 1 0.000445885 0.000063254 -0.000243905 4 6 0.012057524 0.000370004 -0.011573395 5 1 0.000445968 -0.000063242 -0.000243984 6 8 0.002804081 0.000133654 0.000136417 7 6 0.001597294 -0.000000457 0.000864076 8 1 0.000018893 0.000000054 0.000047408 9 1 0.000173026 -0.000000087 0.000181054 10 6 -0.000493883 0.000655870 0.000309223 11 1 0.000402902 -0.000090595 -0.000191442 12 6 -0.012536585 0.003400222 0.009155690 13 1 -0.001636095 0.000406186 0.001100984 14 6 -0.000493099 -0.000656048 0.000308298 15 1 0.000402918 0.000090501 -0.000191482 16 6 -0.012532936 -0.003399168 0.009152121 17 1 -0.001635921 -0.000406100 0.001100767 18 6 -0.002246163 0.000110289 0.001456328 19 1 0.000786406 -0.000083012 0.000235753 20 1 -0.000482712 -0.000049682 -0.000928537 21 6 -0.002244883 -0.000110191 0.001455582 22 1 0.000786317 0.000082942 0.000235642 23 1 -0.000482483 0.000049727 -0.000928345 ------------------------------------------------------------------- Cartesian Forces: Max 0.012536585 RMS 0.004013827 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 = 0.000000419 at pt 34 Maximum DWI gradient std dev = 0.002304135 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.32027 # 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 8 0 1.724460 -1.167523 -0.242364 2 6 0 0.718319 0.674224 -1.089281 3 1 0 0.219827 1.449375 -1.629316 4 6 0 0.718262 -0.674031 -1.089410 5 1 0 0.219671 -1.449038 -1.629558 6 8 0 1.724552 1.167474 -0.242131 7 6 0 2.380151 -0.000107 0.331630 8 1 0 2.204308 -0.000209 1.414680 9 1 0 3.427748 -0.000117 0.005127 10 6 0 -0.645424 0.728530 1.441661 11 1 0 -0.092192 1.229866 2.231973 12 6 0 -1.165921 1.403092 0.398059 13 1 0 -1.002955 2.471156 0.267051 14 6 0 -0.645529 -0.728798 1.441547 15 1 0 -0.092363 -1.230335 2.231778 16 6 0 -1.166135 -1.403124 0.397848 17 1 0 -1.003319 -2.471189 0.266668 18 6 0 -2.128382 0.771971 -0.568698 19 1 0 -1.976630 1.154207 -1.595391 20 1 0 -3.143056 1.125259 -0.273894 21 6 0 -2.128500 -0.771713 -0.568813 22 1 0 -1.976800 -1.153820 -1.595562 23 1 0 -3.143230 -1.124889 -0.274067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.263100 0.000000 3 H 3.322004 1.068171 0.000000 4 C 1.404798 1.348255 2.246950 0.000000 5 H 2.065901 2.246952 2.898413 1.068170 0.000000 6 O 2.334998 1.404800 2.065901 2.263105 3.322011 7 C 1.456798 2.288099 3.257807 2.288101 3.257811 8 H 2.082948 2.988786 3.912208 2.988785 3.912195 9 H 2.079731 2.998912 3.881132 2.998915 3.881150 10 C 3.470923 2.875484 3.270959 3.198927 3.862975 11 H 3.894874 3.463581 3.880089 3.913214 4.710117 12 C 3.920779 2.508742 2.456152 3.174452 3.763740 13 H 4.575837 2.833969 2.476982 3.833376 4.523258 14 C 2.940218 3.199006 3.863091 2.875529 3.270933 15 H 3.070207 3.913308 4.710239 3.463651 3.880091 16 C 2.970003 3.174601 3.763911 2.508877 2.456204 17 H 3.065850 3.833570 4.523456 2.834178 2.477129 18 C 4.325798 2.895560 2.664182 3.235034 3.401714 19 H 4.573749 2.783753 2.216460 3.295589 3.406140 20 H 5.380572 3.972216 3.640219 4.337313 4.446658 21 C 3.886970 3.235120 3.401843 2.895620 2.664181 22 H 3.940896 3.295714 3.406307 2.783836 2.216483 23 H 4.867980 4.337389 4.446761 3.972301 3.640265 6 7 8 9 10 6 O 0.000000 7 C 1.456797 0.000000 8 H 2.082948 1.097231 0.000000 9 H 2.079731 1.097298 1.866452 0.000000 10 C 2.940172 3.304116 2.941558 4.380101 0.000000 11 H 3.070121 3.352107 2.730379 4.343004 1.087196 12 C 2.969881 3.814185 3.789620 4.819252 1.347241 13 H 3.065640 4.190074 4.208472 5.080052 2.131732 14 C 3.471009 3.304186 2.941621 4.380167 1.457329 15 H 3.894984 3.352216 2.730487 4.343109 2.183418 16 C 3.920921 3.814314 3.789724 4.819380 2.429946 17 H 4.576028 4.190267 4.208628 5.080252 3.427375 18 C 3.886923 4.661928 4.827241 5.638792 2.498519 19 H 3.940842 4.901775 5.279531 5.753384 3.343202 20 H 4.867895 5.669121 5.719464 6.672315 3.055927 21 C 4.325874 4.661986 4.827286 5.638853 2.914147 22 H 4.573860 4.901852 5.279587 5.753467 3.813205 23 H 5.380637 5.669192 5.719522 6.672392 3.552171 11 12 13 14 15 11 H 0.000000 12 C 2.132169 0.000000 13 H 2.496239 1.088339 0.000000 14 C 2.183419 2.429945 3.427375 0.000000 15 H 2.460201 3.383783 4.288399 1.087196 0.000000 16 C 3.383786 2.806216 3.879920 1.347240 2.132168 17 H 4.288401 3.879917 4.942345 2.131732 2.496241 18 C 3.492777 1.503084 2.202791 2.914146 3.999659 19 H 4.266796 2.166341 2.480139 3.813205 4.887098 20 H 3.949441 2.106603 2.585361 3.552170 4.597167 21 C 3.999659 2.567329 3.532948 2.498518 3.492778 22 H 4.887098 3.342132 4.190245 3.343196 4.266789 23 H 4.597166 3.279053 4.219612 3.055933 3.949451 16 17 18 19 20 16 C 0.000000 17 H 1.088338 0.000000 18 C 2.567328 3.532944 0.000000 19 H 3.342132 4.190238 1.105998 0.000000 20 H 3.279051 4.219611 1.114130 1.762879 0.000000 21 C 1.503083 2.202788 1.543685 2.187715 2.171360 22 H 2.166336 2.480126 2.187716 2.308027 2.881174 23 H 2.106606 2.585369 2.171360 2.881169 2.250148 21 22 23 21 C 0.000000 22 H 1.105998 0.000000 23 H 1.114129 1.762880 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): 1.8829518 1.0324811 0.9565423 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 378.5378452339 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000134 0.000000 0.000029 Rot= 1.000000 0.000000 0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.337493031402E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.93D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.61D-05 Max=2.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=4.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.79D-07 Max=6.93D-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=3.41D-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 8 0.002874177 -0.000057777 -0.000130852 2 6 0.011084523 -0.000249807 -0.010411209 3 1 0.000520375 0.000043120 -0.000346157 4 6 0.011082810 0.000250483 -0.010409010 5 1 0.000520441 -0.000043102 -0.000346222 6 8 0.002874737 0.000056726 -0.000132467 7 6 0.001518709 -0.000000394 0.000831469 8 1 -0.000004088 0.000000049 0.000042549 9 1 0.000171333 -0.000000086 0.000196291 10 6 -0.000521452 0.000482648 0.000341945 11 1 0.000313188 -0.000067802 -0.000154694 12 6 -0.011477016 0.002766464 0.008309078 13 1 -0.001593140 0.000353606 0.001076202 14 6 -0.000520643 -0.000482816 0.000341136 15 1 0.000313228 0.000067730 -0.000154739 16 6 -0.011473893 -0.002765617 0.008306087 17 1 -0.001592943 -0.000353520 0.001075983 18 6 -0.002332536 0.000084750 0.001410669 19 1 0.000728266 -0.000084481 0.000240733 20 1 -0.000441559 -0.000026957 -0.000868776 21 6 -0.002331358 -0.000084637 0.001409984 22 1 0.000728207 0.000084417 0.000240628 23 1 -0.000441366 0.000027002 -0.000868627 ------------------------------------------------------------------- Cartesian Forces: Max 0.011477016 RMS 0.003664919 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 = 0.000000173 at pt 34 Maximum DWI gradient std dev = 0.002271588 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.57813 # 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 8 0 1.727234 -1.167562 -0.242600 2 6 0 0.731784 0.673894 -1.101800 3 1 0 0.227908 1.450017 -1.635023 4 6 0 0.731725 -0.673700 -1.101927 5 1 0 0.227753 -1.449681 -1.635266 6 8 0 1.727327 1.167512 -0.242369 7 6 0 2.382026 -0.000108 0.332667 8 1 0 2.204051 -0.000208 1.415298 9 1 0 3.430329 -0.000118 0.008204 10 6 0 -0.646105 0.729061 1.442125 11 1 0 -0.087969 1.229032 2.229995 12 6 0 -1.179853 1.406242 0.408092 13 1 0 -1.026422 2.476401 0.282890 14 6 0 -0.646210 -0.729329 1.442010 15 1 0 -0.088139 -1.229502 2.229799 16 6 0 -1.180063 -1.406273 0.407878 17 1 0 -1.026783 -2.476434 0.282503 18 6 0 -2.131339 0.772035 -0.566937 19 1 0 -1.966057 1.153083 -1.592250 20 1 0 -3.149968 1.125161 -0.286336 21 6 0 -2.131456 -0.771777 -0.567052 22 1 0 -1.966228 -1.152697 -1.592422 23 1 0 -3.150139 -1.124790 -0.286506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.262765 0.000000 3 H 3.322430 1.067982 0.000000 4 C 1.404771 1.347594 2.246820 0.000000 5 H 2.065805 2.246821 2.899698 1.067981 0.000000 6 O 2.335073 1.404773 2.065806 2.262769 3.322436 7 C 1.456926 2.288072 3.258050 2.288073 3.258053 8 H 2.082953 2.992953 3.913152 2.992951 3.913140 9 H 2.079990 2.994753 3.880540 2.994757 3.880556 10 C 3.473934 2.893644 3.279103 3.215331 3.870514 11 H 3.892602 3.475778 3.884196 3.923518 4.713324 12 C 3.936880 2.543710 2.481537 3.203193 3.783247 13 H 4.597524 2.873619 2.511015 3.864186 4.546031 14 C 2.943331 3.215412 3.870629 2.893685 3.279077 15 H 3.067927 3.923614 4.713445 3.475844 3.884198 16 C 2.988726 3.203339 3.783414 2.543837 2.481586 17 H 3.094106 3.864378 4.546226 2.873820 2.511159 18 C 4.330799 2.914307 2.677035 3.251692 3.412135 19 H 4.565890 2.783615 2.214381 3.294781 3.404267 20 H 5.389396 3.992070 3.651648 4.355299 4.456279 21 C 3.892481 3.251779 3.412262 2.914364 2.677033 22 H 3.932417 3.294907 3.404434 2.783698 2.214405 23 H 4.877758 4.355375 4.456381 3.992150 3.651693 6 7 8 9 10 6 O 0.000000 7 C 1.456925 0.000000 8 H 2.082953 1.097162 0.000000 9 H 2.079991 1.097368 1.866459 0.000000 10 C 2.943288 3.306382 2.942099 4.382368 0.000000 11 H 3.067844 3.348360 2.725458 4.338846 1.087303 12 C 2.988610 3.830207 3.800444 4.836480 1.346360 13 H 3.093901 4.213442 4.225151 5.105999 2.131119 14 C 3.474020 3.306451 2.942162 4.382433 1.458390 15 H 3.892712 3.348468 2.725566 4.338950 2.183513 16 C 3.937017 3.830331 3.800545 4.836603 2.431960 17 H 4.597711 4.213631 4.225306 5.106195 3.429990 18 C 3.892435 4.666471 4.829205 5.644392 2.498819 19 H 3.932363 4.892952 5.269272 5.745634 3.336090 20 H 4.877677 5.679115 5.729532 6.682314 3.068192 21 C 4.330874 4.666529 4.829250 5.644452 2.914717 22 H 4.566001 4.893030 5.269330 5.745718 3.806864 23 H 5.389459 5.679184 5.729588 6.682387 3.563020 11 12 13 14 15 11 H 0.000000 12 C 2.131418 0.000000 13 H 2.495565 1.088328 0.000000 14 C 2.183514 2.431959 3.429990 0.000000 15 H 2.458534 3.384908 4.290053 1.087303 0.000000 16 C 3.384910 2.812515 3.887723 1.346359 2.131418 17 H 4.290055 3.887721 4.952835 2.131119 2.495567 18 C 3.493857 1.502740 2.201797 2.914716 4.000319 19 H 4.259407 2.164157 2.479967 3.806863 4.879688 20 H 3.964663 2.107745 2.580565 3.563021 4.609791 21 C 4.000319 2.569089 3.534708 2.498818 3.493857 22 H 4.879689 3.341947 4.191704 3.336086 4.259401 23 H 4.609788 3.281862 4.219356 3.068195 3.964669 16 17 18 19 20 16 C 0.000000 17 H 1.088328 0.000000 18 C 2.569089 3.534705 0.000000 19 H 3.341946 4.191697 1.106247 0.000000 20 H 3.281862 4.219357 1.114019 1.762905 0.000000 21 C 1.502739 2.201795 1.543812 2.187115 2.171299 22 H 2.164153 2.479956 2.187115 2.305779 2.880232 23 H 2.107748 2.580572 2.171299 2.880229 2.249951 21 22 23 21 C 0.000000 22 H 1.106247 0.000000 23 H 1.114019 1.762906 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): 1.8758909 1.0262057 0.9519903 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 378.0724666400 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000146 0.000000 0.000028 Rot= 1.000000 0.000000 0.000084 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.360588045016E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-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=1.46D-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 8 0.002922325 -0.000003453 -0.000380398 2 6 0.010134557 -0.000169650 -0.009293051 3 1 0.000562960 0.000029281 -0.000409359 4 6 0.010133326 0.000170250 -0.009291453 5 1 0.000563018 -0.000029257 -0.000409416 6 8 0.002923014 0.000002554 -0.000381964 7 6 0.001428249 -0.000000344 0.000796681 8 1 -0.000028424 0.000000045 0.000037208 9 1 0.000167968 -0.000000083 0.000210682 10 6 -0.000568759 0.000356044 0.000364534 11 1 0.000236966 -0.000049157 -0.000122881 12 6 -0.010454138 0.002209009 0.007502586 13 1 -0.001518700 0.000297026 0.001028928 14 6 -0.000567946 -0.000356192 0.000363828 15 1 0.000237026 0.000049105 -0.000122932 16 6 -0.010451471 -0.002208334 0.007500097 17 1 -0.001518494 -0.000296946 0.001028716 18 6 -0.002363426 0.000061504 0.001345489 19 1 0.000660930 -0.000082043 0.000242202 20 1 -0.000398838 -0.000010577 -0.000798287 21 6 -0.002362364 -0.000061387 0.001344863 22 1 0.000660899 0.000081986 0.000242104 23 1 -0.000398679 0.000010620 -0.000798179 ------------------------------------------------------------------- Cartesian Forces: Max 0.010454138 RMS 0.003331155 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 = 0.000000014 at pt 33 Maximum DWI gradient std dev = 0.002387532 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.83600 # 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 8 0 1.730320 -1.167558 -0.243107 2 6 0 0.745258 0.673643 -1.114029 3 1 0 0.237306 1.450466 -1.642034 4 6 0 0.745197 -0.673448 -1.114155 5 1 0 0.237153 -1.450129 -1.642278 6 8 0 1.730414 1.167507 -0.242877 7 6 0 2.383952 -0.000108 0.333757 8 1 0 2.203363 -0.000208 1.415891 9 1 0 3.433100 -0.000119 0.011810 10 6 0 -0.646928 0.729481 1.442671 11 1 0 -0.084504 1.228383 2.228294 12 6 0 -1.193750 1.408976 0.418004 13 1 0 -1.050738 2.481326 0.299335 14 6 0 -0.647031 -0.729750 1.442555 15 1 0 -0.084673 -1.228854 2.228097 16 6 0 -1.193957 -1.409006 0.417787 17 1 0 -1.051095 -2.481357 0.298945 18 6 0 -2.134596 0.772074 -0.565100 19 1 0 -1.955604 1.151924 -1.588830 20 1 0 -3.156869 1.125278 -0.298770 21 6 0 -2.134712 -0.771816 -0.565216 22 1 0 -1.955775 -1.151539 -1.589003 23 1 0 -3.157037 -1.124907 -0.298939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.262493 0.000000 3 H 3.322670 1.067829 0.000000 4 C 1.404754 1.347091 2.246692 0.000000 5 H 2.065690 2.246692 2.900596 1.067828 0.000000 6 O 2.335064 1.404756 2.065691 2.262496 3.322675 7 C 1.457033 2.288087 3.258221 2.288089 3.258224 8 H 2.082967 2.996772 3.914172 2.996770 3.914161 9 H 2.080229 2.990981 3.879755 2.990985 3.879770 10 C 3.477343 2.911703 3.288936 3.231653 3.879332 11 H 3.891265 3.488175 3.890029 3.934124 4.717968 12 C 3.952946 2.578293 2.508666 3.231643 3.803515 13 H 4.619836 2.913918 2.547675 3.895630 4.569996 14 C 2.947021 3.231734 3.879445 2.911741 3.288909 15 H 3.066726 3.934221 4.718087 3.488239 3.890031 16 C 3.007736 3.231786 3.803677 2.578412 2.508712 17 H 3.123486 3.895819 4.570188 2.914113 2.547816 18 C 4.336292 2.933355 2.691826 3.268670 3.423988 19 H 4.558180 2.783674 2.213778 3.294181 3.403193 20 H 5.398594 4.011884 3.664769 4.373373 4.467339 21 C 3.898569 3.268757 3.424113 2.933409 2.691824 22 H 3.924155 3.294309 3.403359 2.783757 2.213804 23 H 4.887863 4.373449 4.467440 4.011960 3.664813 6 7 8 9 10 6 O 0.000000 7 C 1.457032 0.000000 8 H 2.082966 1.097099 0.000000 9 H 2.080230 1.097434 1.866466 0.000000 10 C 2.946980 3.308810 2.942332 4.384781 0.000000 11 H 3.066647 3.345405 2.720987 4.335384 1.087394 12 C 3.007625 3.846111 3.810768 4.853688 1.345611 13 H 3.123287 4.237428 4.241919 5.132742 2.130549 14 C 3.477428 3.308877 2.942395 4.384844 1.459231 15 H 3.891375 3.345512 2.721096 4.335487 2.183598 16 C 3.953080 3.846231 3.810868 4.853807 2.433672 17 H 4.620019 4.237612 4.242072 5.132933 3.432338 18 C 3.898525 4.671348 4.831008 5.650518 2.499223 19 H 3.924100 4.884185 5.258589 5.738239 3.328827 20 H 4.887785 5.689225 5.739239 6.692583 3.080435 21 C 4.336366 4.671403 4.831052 5.650576 2.915305 22 H 4.558291 4.884264 5.258648 5.738323 3.800311 23 H 5.398656 5.689292 5.739293 6.692654 3.573879 11 12 13 14 15 11 H 0.000000 12 C 2.130772 0.000000 13 H 2.494866 1.088334 0.000000 14 C 2.183599 2.433671 3.432338 0.000000 15 H 2.457237 3.385947 4.291718 1.087395 0.000000 16 C 3.385948 2.817982 3.894769 1.345611 2.130772 17 H 4.291720 3.894767 4.962683 2.130549 2.494868 18 C 3.494874 1.502441 2.200805 2.915305 4.000981 19 H 4.251740 2.161915 2.480173 3.800310 4.872106 20 H 3.979461 2.109048 2.575342 3.573882 4.622271 21 C 4.000981 2.570599 3.536295 2.499222 3.494874 22 H 4.872108 3.341406 4.193164 3.328823 4.251736 23 H 4.622266 3.284671 4.218927 3.080436 3.979465 16 17 18 19 20 16 C 0.000000 17 H 1.088333 0.000000 18 C 2.570599 3.536292 0.000000 19 H 3.341403 4.193156 1.106502 0.000000 20 H 3.284673 4.218929 1.113879 1.762952 0.000000 21 C 1.502440 2.200803 1.543889 2.186467 2.171350 22 H 2.161911 2.480164 2.186468 2.303463 2.879448 23 H 2.109050 2.575348 2.171350 2.879447 2.250185 21 22 23 21 C 0.000000 22 H 1.106503 0.000000 23 H 1.113879 1.762953 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): 1.8691142 1.0197733 0.9473471 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 377.6028025884 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000158 0.000000 0.000032 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.381637648763E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.60D-05 Max=1.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.47D-05 Max=2.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=3.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.71D-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 8 0.002953903 0.000030653 -0.000604524 2 6 0.009225284 -0.000115491 -0.008245275 3 1 0.000580996 0.000019905 -0.000442239 4 6 0.009224429 0.000116008 -0.008244157 5 1 0.000581049 -0.000019878 -0.000442294 6 8 0.002954678 -0.000031404 -0.000606012 7 6 0.001330872 -0.000000302 0.000761545 8 1 -0.000052763 0.000000042 0.000031591 9 1 0.000163249 -0.000000081 0.000223966 10 6 -0.000633070 0.000263647 0.000382228 11 1 0.000173296 -0.000034563 -0.000095928 12 6 -0.009481038 0.001733590 0.006743652 13 1 -0.001421994 0.000240855 0.000965813 14 6 -0.000632273 -0.000263768 0.000381608 15 1 0.000173370 0.000034526 -0.000095983 16 6 -0.009478766 -0.001733054 0.006741589 17 1 -0.001421787 -0.000240784 0.000965615 18 6 -0.002351887 0.000042641 0.001271245 19 1 0.000588813 -0.000076845 0.000240481 20 1 -0.000357179 0.000000179 -0.000722032 21 6 -0.002350941 -0.000042530 0.001270677 22 1 0.000588806 0.000076794 0.000240392 23 1 -0.000357046 -0.000000140 -0.000721959 ------------------------------------------------------------------- Cartesian Forces: Max 0.009481038 RMS 0.003017539 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 = 0.000000089 at pt 69 Maximum DWI gradient std dev = 0.002593482 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 3.09387 # 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 8 0 1.733749 -1.167523 -0.243908 2 6 0 0.758745 0.673450 -1.125963 3 1 0 0.247845 1.450773 -1.650124 4 6 0 0.758684 -0.673254 -1.126087 5 1 0 0.247693 -1.450435 -1.650369 6 8 0 1.733844 1.167471 -0.243680 7 6 0 2.385923 -0.000109 0.334904 8 1 0 2.202167 -0.000207 1.416449 9 1 0 3.436068 -0.000121 0.016012 10 6 0 -0.647939 0.729814 1.443305 11 1 0 -0.081758 1.227892 2.226856 12 6 0 -1.207617 1.411318 0.427795 13 1 0 -1.075628 2.485857 0.316199 14 6 0 -0.648041 -0.730083 1.443189 15 1 0 -0.081926 -1.228364 2.226658 16 6 0 -1.207820 -1.411348 0.427575 17 1 0 -1.075982 -2.485887 0.315805 18 6 0 -2.138145 0.772091 -0.563189 19 1 0 -1.945405 1.150765 -1.585133 20 1 0 -3.163745 1.125561 -0.311066 21 6 0 -2.138259 -0.771832 -0.563306 22 1 0 -1.945576 -1.150381 -1.585308 23 1 0 -3.163911 -1.125188 -0.311234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.262264 0.000000 3 H 3.322775 1.067705 0.000000 4 C 1.404740 1.346705 2.246567 0.000000 5 H 2.065560 2.246568 2.901208 1.067705 0.000000 6 O 2.334994 1.404741 2.065560 2.262267 3.322778 7 C 1.457124 2.288126 3.258339 2.288128 3.258341 8 H 2.082986 3.000190 3.915175 3.000188 3.915164 9 H 2.080450 2.987618 3.878900 2.987622 3.878914 10 C 3.481238 2.929689 3.300230 3.247917 3.889276 11 H 3.890856 3.500750 3.897344 3.944988 4.723860 12 C 3.969035 2.612507 2.537257 3.259805 3.824438 13 H 4.642576 2.954585 2.586388 3.927451 4.594885 14 C 2.951369 3.247999 3.889387 2.929724 3.300204 15 H 3.066607 3.945085 4.723978 3.500810 3.897346 16 C 3.027073 3.259945 3.824595 2.612620 2.537301 17 H 3.153720 3.927637 4.595072 2.954774 2.586526 18 C 4.342304 2.952697 2.708318 3.285954 3.437121 19 H 4.550771 2.784079 2.214627 3.293913 3.402966 20 H 5.408160 4.031674 3.679373 4.391519 4.479664 21 C 3.905257 3.286040 3.437243 2.952747 2.708315 22 H 3.916259 3.294042 3.403130 2.784161 2.214654 23 H 4.898306 4.391596 4.479764 4.031747 3.679417 6 7 8 9 10 6 O 0.000000 7 C 1.457124 0.000000 8 H 2.082985 1.097044 0.000000 9 H 2.080451 1.097495 1.866477 0.000000 10 C 2.951331 3.311444 2.942237 4.387378 0.000000 11 H 3.066531 3.343190 2.716855 4.332545 1.087471 12 C 3.026967 3.861901 3.820532 4.870886 1.344971 13 H 3.153528 4.261773 4.258522 5.159999 2.130018 14 C 3.481324 3.311509 2.942299 4.387439 1.459898 15 H 3.890966 3.343295 2.716963 4.332645 2.183684 16 C 3.969166 3.862017 3.820629 4.871000 2.435108 17 H 4.642755 4.261953 4.258672 5.160184 3.434416 18 C 3.905215 4.676542 4.832568 5.657175 2.499704 19 H 3.916203 4.875598 5.247532 5.731357 3.321454 20 H 4.898232 5.699405 5.748450 6.703109 3.092525 21 C 4.342377 4.676597 4.832612 5.657231 2.915902 22 H 4.550883 4.875677 5.247592 5.731441 3.793613 23 H 5.408221 5.699470 5.748501 6.703177 3.584628 11 12 13 14 15 11 H 0.000000 12 C 2.130216 0.000000 13 H 2.494166 1.088352 0.000000 14 C 2.183685 2.435107 3.434416 0.000000 15 H 2.456256 3.386888 4.293337 1.087472 0.000000 16 C 3.386889 2.822666 3.901037 1.344970 2.130216 17 H 4.293338 3.901035 4.971745 2.130018 2.494168 18 C 3.495830 1.502179 2.199832 2.915902 4.001637 19 H 4.243865 2.159653 2.480735 3.793610 4.864418 20 H 3.993765 2.110453 2.569845 3.584632 4.634502 21 C 4.001637 2.571871 3.537691 2.499703 3.495830 22 H 4.864421 3.340579 4.194612 3.321452 4.243862 23 H 4.634496 3.287418 4.218323 3.092525 3.993767 16 17 18 19 20 16 C 0.000000 17 H 1.088352 0.000000 18 C 2.571871 3.537688 0.000000 19 H 3.340576 4.194604 1.106759 0.000000 20 H 3.287421 4.218326 1.113716 1.763019 0.000000 21 C 1.502179 2.199830 1.543923 2.185796 2.171485 22 H 2.159650 2.480726 2.185797 2.301146 2.878809 23 H 2.110454 2.569850 2.171484 2.878809 2.250749 21 22 23 21 C 0.000000 22 H 1.106759 0.000000 23 H 1.113716 1.763020 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): 1.8626212 1.0131867 0.9426041 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 377.1293411327 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000170 0.000000 0.000039 Rot= 1.000000 0.000000 0.000094 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.400738472957E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-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 8 0.002971562 0.000048631 -0.000799963 2 6 0.008365900 -0.000078628 -0.007279916 3 1 0.000580798 0.000013549 -0.000452633 4 6 0.008365326 0.000079066 -0.007279163 5 1 0.000580849 -0.000013521 -0.000452688 6 8 0.002972383 -0.000049246 -0.000801349 7 6 0.001230633 -0.000000268 0.000727133 8 1 -0.000075998 0.000000039 0.000025814 9 1 0.000157393 -0.000000078 0.000235835 10 6 -0.000710782 0.000196221 0.000398063 11 1 0.000120468 -0.000023569 -0.000073244 12 6 -0.008563108 0.001338299 0.006034700 13 1 -0.001311025 0.000188284 0.000892423 14 6 -0.000710017 -0.000196309 0.000397512 15 1 0.000120552 0.000023545 -0.000073302 16 6 -0.008561170 -0.001337876 0.006032993 17 1 -0.001310824 -0.000188224 0.000892241 18 6 -0.002309212 0.000028762 0.001195825 19 1 0.000515363 -0.000070019 0.000235915 20 1 -0.000318098 0.000006533 -0.000643691 21 6 -0.002308376 -0.000028666 0.001195309 22 1 0.000515374 0.000069975 0.000235834 23 1 -0.000317988 -0.000006500 -0.000643647 ------------------------------------------------------------------- Cartesian Forces: Max 0.008563108 RMS 0.002726400 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 = 0.000000152 at pt 68 Maximum DWI gradient std dev = 0.002846372 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 3.35173 # 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 8 0 1.737557 -1.167470 -0.245025 2 6 0 0.772251 0.673301 -1.137601 3 1 0 0.259375 1.450975 -1.659101 4 6 0 0.772189 -0.673105 -1.137723 5 1 0 0.259224 -1.450637 -1.659347 6 8 0 1.737652 1.167417 -0.244798 7 6 0 2.387933 -0.000109 0.336117 8 1 0 2.200390 -0.000206 1.416966 9 1 0 3.439238 -0.000122 0.020881 10 6 0 -0.649195 0.730077 1.444040 11 1 0 -0.079705 1.227533 2.225674 12 6 0 -1.221447 1.413299 0.437461 13 1 0 -1.100837 2.489949 0.333302 14 6 0 -0.649296 -0.730346 1.443922 15 1 0 -0.079871 -1.228005 2.225475 16 6 0 -1.221647 -1.413328 0.437238 17 1 0 -1.101187 -2.489977 0.332905 18 6 0 -2.141979 0.772089 -0.561198 19 1 0 -1.935585 1.149633 -1.581167 20 1 0 -3.170594 1.125963 -0.323098 21 6 0 -2.142092 -0.771830 -0.561317 22 1 0 -1.935756 -1.149249 -1.581343 23 1 0 -3.170758 -1.125590 -0.323266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.262066 0.000000 3 H 3.322783 1.067605 0.000000 4 C 1.404721 1.346406 2.246448 0.000000 5 H 2.065420 2.246448 2.901612 1.067605 0.000000 6 O 2.334887 1.404723 2.065420 2.262069 3.322786 7 C 1.457205 2.288177 3.258420 2.288178 3.258422 8 H 2.083010 3.003165 3.916076 3.003163 3.916067 9 H 2.080655 2.984694 3.878086 2.984698 3.878098 10 C 3.485715 2.947643 3.312805 3.264162 3.900224 11 H 3.891379 3.513491 3.905941 3.956082 4.730840 12 C 3.985204 2.646365 2.567066 3.287684 3.845922 13 H 4.665581 2.995366 2.626654 3.959425 4.620458 14 C 2.956465 3.264243 3.900333 2.947675 3.312780 15 H 3.067584 3.956179 4.730956 3.513548 3.905943 16 C 3.046771 3.287821 3.846076 2.646472 2.567107 17 H 3.184571 3.959607 4.620641 2.995548 2.626788 18 C 4.348868 2.972329 2.726313 3.303535 3.451408 19 H 4.543810 2.784963 2.216920 3.294094 3.403630 20 H 5.418106 4.051462 3.695298 4.409739 4.493115 21 C 3.912575 3.303620 3.451527 2.972377 2.726311 22 H 3.908876 3.294222 3.403794 2.785046 2.216948 23 H 4.909117 4.409815 4.493212 4.051532 3.695341 6 7 8 9 10 6 O 0.000000 7 C 1.457204 0.000000 8 H 2.083010 1.096999 0.000000 9 H 2.080656 1.097550 1.866494 0.000000 10 C 2.956430 3.314334 2.941799 4.390201 0.000000 11 H 3.067512 3.341671 2.712966 4.330267 1.087535 12 C 3.046671 3.877579 3.829673 4.888076 1.344420 13 H 3.184385 4.286246 4.274728 5.187518 2.129523 14 C 3.485800 3.314399 2.941860 4.390260 1.460423 15 H 3.891489 3.341774 2.713074 4.330365 2.183771 16 C 3.985332 3.877691 3.829768 4.888186 2.436296 17 H 4.665756 4.286422 4.274876 5.187697 3.436229 18 C 3.912536 4.682048 4.833813 5.664372 2.500230 19 H 3.908820 4.867309 5.236146 5.725139 3.314016 20 H 4.909046 5.709626 5.757044 6.713886 3.104344 21 C 4.348940 4.682101 4.833855 5.664427 2.916491 22 H 4.543922 4.867388 5.236207 5.725223 3.786826 23 H 5.418166 5.709688 5.757094 6.713953 3.595156 11 12 13 14 15 11 H 0.000000 12 C 2.129739 0.000000 13 H 2.493486 1.088380 0.000000 14 C 2.183772 2.436296 3.436228 0.000000 15 H 2.455537 3.387724 4.294865 1.087535 0.000000 16 C 3.387725 2.826627 3.906529 1.344420 2.129739 17 H 4.294867 3.906528 4.979926 2.129523 2.493488 18 C 3.496721 1.501949 2.198898 2.916492 4.002276 19 H 4.235846 2.157399 2.481621 3.786823 4.856681 20 H 4.007511 2.111915 2.564218 3.595162 4.646392 21 C 4.002275 2.572923 3.538892 2.500229 3.496721 22 H 4.856685 3.339530 4.196036 3.314015 4.235844 23 H 4.646384 3.290057 4.217556 3.104342 4.007511 16 17 18 19 20 16 C 0.000000 17 H 1.088379 0.000000 18 C 2.572923 3.538890 0.000000 19 H 3.339526 4.196028 1.107011 0.000000 20 H 3.290061 4.217560 1.113538 1.763107 0.000000 21 C 1.501948 2.198896 1.543919 2.185122 2.171678 22 H 2.157396 2.481613 2.185123 2.298881 2.878297 23 H 2.111916 2.564222 2.171677 2.878299 2.251553 21 22 23 21 C 0.000000 22 H 1.107011 0.000000 23 H 1.113538 1.763107 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): 1.8564044 1.0064467 0.9377506 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 376.6521061757 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000183 0.000000 0.000050 Rot= 1.000000 0.000000 0.000097 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.418005167219E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-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 8 0.002975952 0.000054910 -0.000965198 2 6 0.007561780 -0.000053411 -0.006401892 3 1 0.000567454 0.000009192 -0.000446945 4 6 0.007561411 0.000053776 -0.006401410 5 1 0.000567503 -0.000009164 -0.000446999 6 8 0.002976786 -0.000055406 -0.000966467 7 6 0.001130756 -0.000000241 0.000693825 8 1 -0.000097259 0.000000036 0.000019919 9 1 0.000150535 -0.000000074 0.000245960 10 6 -0.000797505 0.000146982 0.000413893 11 1 0.000076559 -0.000015620 -0.000054021 12 6 -0.007701948 0.001016878 0.005375584 13 1 -0.001192390 0.000141375 0.000813205 14 6 -0.000796783 -0.000147036 0.000413400 15 1 0.000076647 0.000015606 -0.000054081 16 6 -0.007700294 -0.001016544 0.005374172 17 1 -0.001192198 -0.000141327 0.000813042 18 6 -0.002244601 0.000019445 0.001124306 19 1 0.000443110 -0.000062514 0.000228851 20 1 -0.000282439 0.000009765 -0.000565891 21 6 -0.002243865 -0.000019367 0.001123838 22 1 0.000443135 0.000062476 0.000228779 23 1 -0.000282347 -0.000009737 -0.000565871 ------------------------------------------------------------------- Cartesian Forces: Max 0.007701948 RMS 0.002458515 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 = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003114645 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 3.60960 # 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 8 0 1.741778 -1.167407 -0.246476 2 6 0 0.785779 0.673185 -1.148944 3 1 0 0.271772 1.451100 -1.668803 4 6 0 0.785716 -0.672988 -1.149066 5 1 0 0.271622 -1.450761 -1.669051 6 8 0 1.741875 1.167353 -0.246251 7 6 0 2.389978 -0.000109 0.337402 8 1 0 2.197966 -0.000205 1.417430 9 1 0 3.442617 -0.000124 0.026483 10 6 0 -0.650755 0.730283 1.444890 11 1 0 -0.078338 1.227278 2.224749 12 6 0 -1.235227 1.414953 0.446988 13 1 0 -1.126126 2.493575 0.350477 14 6 0 -0.650854 -0.730552 1.444772 15 1 0 -0.078502 -1.227750 2.224549 16 6 0 -1.235425 -1.414982 0.446762 17 1 0 -1.126472 -2.493603 0.350076 18 6 0 -2.146101 0.772073 -0.559118 19 1 0 -1.926267 1.148543 -1.576940 20 1 0 -3.177423 1.126449 -0.334747 21 6 0 -2.146213 -0.771814 -0.559237 22 1 0 -1.926438 -1.148160 -1.577117 23 1 0 -3.177584 -1.126075 -0.334914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.261893 0.000000 3 H 3.322726 1.067524 0.000000 4 C 1.404697 1.346174 2.246334 0.000000 5 H 2.065276 2.246334 2.901861 1.067524 0.000000 6 O 2.334760 1.404698 2.065277 2.261896 3.322729 7 C 1.457278 2.288232 3.258476 2.288233 3.258477 8 H 2.083039 3.005662 3.916803 3.005659 3.916794 9 H 2.080843 2.982241 3.877409 2.982245 3.877421 10 C 3.490868 2.965614 3.326518 3.280431 3.912079 11 H 3.892851 3.526404 3.915664 3.967396 4.738781 12 C 4.001504 2.679866 2.597870 3.315283 3.867885 13 H 4.688711 3.036027 2.668027 3.991352 4.646502 14 C 2.962406 3.280512 3.912186 2.965644 3.326493 15 H 3.069695 3.967492 4.738895 3.526459 3.915666 16 C 3.066857 3.315416 3.868034 2.679969 2.597910 17 H 3.215825 3.991530 4.646681 3.036203 2.668157 18 C 4.356022 2.992256 2.745649 3.321414 3.466746 19 H 4.537435 2.786457 2.220666 3.294830 3.405229 20 H 5.428453 4.071281 3.712419 4.428042 4.507581 21 C 3.920559 3.321499 3.466863 2.992302 2.745648 22 H 3.902151 3.294959 3.405391 2.786538 2.220695 23 H 4.920331 4.428119 4.507677 4.071349 3.712461 6 7 8 9 10 6 O 0.000000 7 C 1.457278 0.000000 8 H 2.083038 1.096964 0.000000 9 H 2.080844 1.097597 1.866518 0.000000 10 C 2.962375 3.317538 2.941017 4.393298 0.000000 11 H 3.069627 3.340830 2.709251 4.328512 1.087587 12 C 3.066761 3.893138 3.838131 4.905252 1.343945 13 H 3.215646 4.310640 4.290329 5.215067 2.129065 14 C 3.490954 3.317601 2.941077 4.393356 1.460836 15 H 3.892961 3.340931 2.709357 4.328607 2.183858 16 C 4.001629 3.893246 3.838223 4.905358 2.437265 17 H 4.688883 4.310811 4.290474 5.215240 3.437785 18 C 3.920521 4.687859 4.834674 5.672124 2.500770 19 H 3.902096 4.859432 5.224478 5.719731 3.306558 20 H 4.920263 5.719866 5.764918 6.724922 3.115783 21 C 4.356094 4.687911 4.834716 5.672177 2.917056 22 H 4.537546 4.859511 5.224540 5.719814 3.780006 23 H 5.428513 5.719926 5.764966 6.724987 3.605362 11 12 13 14 15 11 H 0.000000 12 C 2.129330 0.000000 13 H 2.492843 1.088413 0.000000 14 C 2.183859 2.437264 3.437785 0.000000 15 H 2.455028 3.388453 4.296269 1.087587 0.000000 16 C 3.388454 2.829935 3.911270 1.343945 2.129331 17 H 4.296270 3.911270 4.987178 2.129065 2.492844 18 C 3.497537 1.501744 2.198017 2.917056 4.002881 19 H 4.227751 2.155178 2.482795 3.780002 4.848950 20 H 4.020635 2.113402 2.558590 3.605369 4.657849 21 C 4.002880 2.573778 3.539905 2.500769 3.497537 22 H 4.848955 3.338312 4.197422 3.306557 4.227749 23 H 4.657840 3.292560 4.216647 3.115780 4.020634 16 17 18 19 20 16 C 0.000000 17 H 1.088413 0.000000 18 C 2.573778 3.539903 0.000000 19 H 3.338307 4.197415 1.107257 0.000000 20 H 3.292565 4.216652 1.113350 1.763213 0.000000 21 C 1.501743 2.198016 1.543888 2.184461 2.171910 22 H 2.155176 2.482788 2.184461 2.296703 2.877898 23 H 2.113403 2.558594 2.171910 2.877900 2.252524 21 22 23 21 C 0.000000 22 H 1.107257 0.000000 23 H 1.113350 1.763214 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): 1.8504522 0.9995523 0.9327749 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 376.1708159558 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000196 0.000000 0.000064 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.433563123223E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-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 8 0.002966598 0.000053550 -0.001099801 2 6 0.006815786 -0.000036125 -0.005611671 3 1 0.000544908 0.000006155 -0.000430130 4 6 0.006815559 0.000036425 -0.005611375 5 1 0.000544956 -0.000006128 -0.000430183 6 8 0.002967417 -0.000053944 -0.001100944 7 6 0.001033722 -0.000000217 0.000661419 8 1 -0.000115881 0.000000033 0.000013885 9 1 0.000142753 -0.000000070 0.000254005 10 6 -0.000888391 0.000110999 0.000430902 11 1 0.000039824 -0.000010106 -0.000037438 12 6 -0.006897601 0.000760832 0.004765102 13 1 -0.001071280 0.000101243 0.000731610 14 6 -0.000887722 -0.000111019 0.000430460 15 1 0.000039913 0.000010099 -0.000037499 16 6 -0.006896184 -0.000760569 0.004763929 17 1 -0.001071101 -0.000101206 0.000731466 18 6 -0.002165272 0.000013759 0.001059255 19 1 0.000373827 -0.000055000 0.000219600 20 1 -0.000250571 0.000010952 -0.000490480 21 6 -0.002164626 -0.000013699 0.001058829 22 1 0.000373861 0.000054968 0.000219536 23 1 -0.000250494 -0.000010931 -0.000490478 ------------------------------------------------------------------- Cartesian Forces: Max 0.006897601 RMS 0.002213772 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 = 0.000000208 at pt 68 Maximum DWI gradient std dev = 0.003374861 at pt 36 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 3.86747 # 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 8 0 1.746448 -1.167342 -0.248281 2 6 0 0.799330 0.673095 -1.160000 3 1 0 0.284926 1.451168 -1.679090 4 6 0 0.799267 -0.672898 -1.160121 5 1 0 0.284777 -1.450829 -1.679339 6 8 0 1.746546 1.167288 -0.248058 7 6 0 2.392054 -0.000110 0.338763 8 1 0 2.194836 -0.000205 1.417830 9 1 0 3.446208 -0.000126 0.032881 10 6 0 -0.652680 0.730444 1.445876 11 1 0 -0.077669 1.227102 2.224097 12 6 0 -1.248934 1.416316 0.456357 13 1 0 -1.151270 2.496732 0.367558 14 6 0 -0.652778 -0.730713 1.445757 15 1 0 -0.077831 -1.227575 2.223895 16 6 0 -1.249129 -1.416344 0.456130 17 1 0 -1.151612 -2.496759 0.367154 18 6 0 -2.150514 0.772048 -0.556931 19 1 0 -1.917571 1.147508 -1.572464 20 1 0 -3.184244 1.126990 -0.345891 21 6 0 -2.150624 -0.771789 -0.557050 22 1 0 -1.917741 -1.147125 -1.572644 23 1 0 -3.184404 -1.126615 -0.346059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.261742 0.000000 3 H 3.322629 1.067457 0.000000 4 C 1.404664 1.345993 2.246226 0.000000 5 H 2.065133 2.246226 2.901997 1.067457 0.000000 6 O 2.334631 1.404665 2.065134 2.261743 3.322631 7 C 1.457347 2.288289 3.258517 2.288290 3.258518 8 H 2.083071 3.007653 3.917289 3.007650 3.917281 9 H 2.081016 2.980294 3.876958 2.980297 3.876968 10 C 3.496795 2.983657 3.341252 3.296777 3.924760 11 H 3.895308 3.539515 3.926392 3.978939 4.747578 12 C 4.017975 2.713001 2.629463 3.342596 3.890243 13 H 4.711844 3.076350 2.710098 4.023053 4.672821 14 C 2.969292 3.296856 3.924865 2.983685 3.341227 15 H 3.072992 3.979033 4.747689 3.539567 3.926393 16 C 3.087342 3.342726 3.890388 2.713099 2.629502 17 H 3.247286 4.023227 4.672996 3.076519 2.710225 18 C 4.363807 3.012485 2.766191 3.339598 3.483048 19 H 4.531780 2.788682 2.225887 3.296227 3.407801 20 H 5.439229 4.091168 3.730637 4.446451 4.522979 21 C 3.929246 3.339682 3.483162 3.012530 2.766190 22 H 3.896232 3.296354 3.407961 2.788763 2.225916 23 H 4.931990 4.446526 4.523073 4.091234 3.730679 6 7 8 9 10 6 O 0.000000 7 C 1.457346 0.000000 8 H 2.083071 1.096941 0.000000 9 H 2.081017 1.097636 1.866551 0.000000 10 C 2.969264 3.321116 2.939895 4.396722 0.000000 11 H 3.072928 3.340669 2.705667 4.327265 1.087628 12 C 3.087251 3.908566 3.845844 4.922397 1.343536 13 H 3.247113 4.334766 4.305136 5.242434 2.128647 14 C 3.496880 3.321177 2.939954 4.396778 1.461156 15 H 3.895417 3.340767 2.705771 4.327357 2.183942 16 C 4.018098 3.908671 3.845935 4.922499 2.438042 17 H 4.712012 4.334932 4.305278 5.242601 3.439100 18 C 3.929211 4.693977 4.835093 5.680442 2.501294 19 H 3.896178 4.852081 5.212581 5.715271 3.299132 20 H 4.931925 5.730114 5.771982 6.736226 3.126739 21 C 4.363879 4.694028 4.835134 5.680494 2.917577 22 H 4.531891 4.852160 5.212643 5.715353 3.773209 23 H 5.439289 5.730173 5.772030 6.736289 3.615152 11 12 13 14 15 11 H 0.000000 12 C 2.128982 0.000000 13 H 2.492251 1.088449 0.000000 14 C 2.183942 2.438042 3.439100 0.000000 15 H 2.454677 3.389076 4.297525 1.087628 0.000000 16 C 3.389076 2.832661 3.915302 1.343535 2.128983 17 H 4.297527 3.915302 4.993491 2.128647 2.492252 18 C 3.498267 1.501559 2.197204 2.917578 4.003436 19 H 4.219651 2.153010 2.484213 3.773205 4.841281 20 H 4.033072 2.114885 2.553074 3.615160 4.668787 21 C 4.003435 2.574460 3.540740 2.501293 3.498267 22 H 4.841287 3.336972 4.198757 3.299132 4.219650 23 H 4.668778 3.294908 4.215629 3.126735 4.033069 16 17 18 19 20 16 C 0.000000 17 H 1.088449 0.000000 18 C 2.574461 3.540739 0.000000 19 H 3.336967 4.198749 1.107493 0.000000 20 H 3.294914 4.215635 1.113157 1.763339 0.000000 21 C 1.501559 2.197203 1.543837 2.183822 2.172169 22 H 2.153008 2.484206 2.183823 2.294633 2.877594 23 H 2.114885 2.553078 2.172169 2.877598 2.253605 21 22 23 21 C 0.000000 22 H 1.107493 0.000000 23 H 1.113157 1.763340 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): 1.8447503 0.9925027 0.9276657 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 375.6850154286 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000211 0.000000 0.000080 Rot= 1.000000 0.000000 0.000102 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.447543375059E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-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 8 0.002942541 0.000047872 -0.001204081 2 6 0.006128974 -0.000024290 -0.004906835 3 1 0.000516164 0.000003999 -0.000405938 4 6 0.006128850 0.000024536 -0.004906670 5 1 0.000516206 -0.000003974 -0.000405983 6 8 0.002943317 -0.000048183 -0.001205085 7 6 0.000941408 -0.000000197 0.000629276 8 1 -0.000131368 0.000000031 0.000007658 9 1 0.000134089 -0.000000067 0.000259651 10 6 -0.000978502 0.000084581 0.000449822 11 1 0.000008887 -0.000006443 -0.000022824 12 6 -0.006149679 0.000560777 0.004201833 13 1 -0.000951625 0.000068261 0.000650267 14 6 -0.000977886 -0.000084571 0.000449421 15 1 0.000008971 0.000006441 -0.000022882 16 6 -0.006148468 -0.000560569 0.004200862 17 1 -0.000951461 -0.000068235 0.000650142 18 6 -0.002076624 0.000010665 0.001001201 19 1 0.000308687 -0.000047878 0.000208467 20 1 -0.000222609 0.000010900 -0.000418758 21 6 -0.002076054 -0.000010624 0.001000812 22 1 0.000308726 0.000047852 0.000208411 23 1 -0.000222543 -0.000010884 -0.000418768 ------------------------------------------------------------------- Cartesian Forces: Max 0.006149679 RMS 0.001991534 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 = 0.000000214 at pt 68 Maximum DWI gradient std dev = 0.003607095 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 4.12533 # 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 8 0 1.751599 -1.167282 -0.250452 2 6 0 0.812907 0.673025 -1.170775 3 1 0 0.298735 1.451196 -1.689836 4 6 0 0.812843 -0.672827 -1.170896 5 1 0 0.298587 -1.450855 -1.690086 6 8 0 1.751699 1.167228 -0.250230 7 6 0 2.394160 -0.000110 0.340206 8 1 0 2.190955 -0.000204 1.418150 9 1 0 3.450009 -0.000128 0.040126 10 6 0 -0.655031 0.730567 1.447022 11 1 0 -0.077726 1.226984 2.223743 12 6 0 -1.262535 1.417425 0.465542 13 1 0 -1.176053 2.499430 0.384385 14 6 0 -0.655127 -0.730837 1.446902 15 1 0 -0.077886 -1.227457 2.223540 16 6 0 -1.262727 -1.417452 0.465312 17 1 0 -1.176391 -2.499456 0.383977 18 6 0 -2.155225 0.772017 -0.554621 19 1 0 -1.909616 1.146530 -1.567762 20 1 0 -3.191075 1.127562 -0.356409 21 6 0 -2.155334 -0.771758 -0.554741 22 1 0 -1.909785 -1.146148 -1.567942 23 1 0 -3.191233 -1.127187 -0.356577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.261608 0.000000 3 H 3.322509 1.067401 0.000000 4 C 1.404623 1.345852 2.246125 0.000000 5 H 2.064995 2.246125 2.902051 1.067401 0.000000 6 O 2.334510 1.404624 2.064995 2.261609 3.322510 7 C 1.457412 2.288348 3.258552 2.288349 3.258554 8 H 2.083108 3.009118 3.917478 3.009116 3.917471 9 H 2.081173 2.978880 3.876807 2.978883 3.876816 10 C 3.503586 3.001835 3.356911 3.313256 3.938202 11 H 3.898793 3.552865 3.938032 3.990736 4.757152 12 C 4.034645 2.745746 2.661645 3.369610 3.912910 13 H 4.734865 3.116125 2.752487 4.054358 4.699228 14 C 2.977218 3.313334 3.938304 3.001861 3.356887 15 H 3.077543 3.990829 4.757261 3.552915 3.938033 16 C 3.108225 3.369738 3.913051 2.745840 2.661683 17 H 3.278767 4.054528 4.699398 3.116289 2.752610 18 C 4.372262 3.033027 2.787816 3.358095 3.500234 19 H 4.526978 2.791762 2.232608 3.298386 3.411383 20 H 5.450464 4.111164 3.749872 4.464992 4.539237 21 C 3.938675 3.358177 3.500346 3.033070 2.787815 22 H 3.891267 3.298512 3.411541 2.791842 2.232638 23 H 4.944134 4.465066 4.539330 4.111227 3.749914 6 7 8 9 10 6 O 0.000000 7 C 1.457412 0.000000 8 H 2.083107 1.096930 0.000000 9 H 2.081174 1.097664 1.866593 0.000000 10 C 2.977194 3.325131 2.938451 4.400526 0.000000 11 H 3.077484 3.341212 2.702200 4.326535 1.087661 12 C 3.108139 3.923841 3.852756 4.939484 1.343182 13 H 3.278602 4.358449 4.318980 5.269417 2.128271 14 C 3.503672 3.325190 2.938509 4.400580 1.461404 15 H 3.898901 3.341307 2.702303 4.326624 2.184018 16 C 4.034765 3.923943 3.852845 4.939583 2.438655 17 H 4.735029 4.358610 4.319120 5.269579 3.440193 18 C 3.938642 4.700404 4.835022 5.689340 2.501774 19 H 3.891213 4.845370 5.200515 5.711892 3.291797 20 H 4.944073 5.740363 5.778163 6.747809 3.137115 21 C 4.372333 4.700454 4.835062 5.689390 2.918038 22 H 4.527089 4.845449 5.200577 5.711973 3.766494 23 H 5.450525 5.740420 5.778209 6.747869 3.624437 11 12 13 14 15 11 H 0.000000 12 C 2.128688 0.000000 13 H 2.491722 1.088486 0.000000 14 C 2.184019 2.438655 3.440193 0.000000 15 H 2.454441 3.389594 4.298622 1.087661 0.000000 16 C 3.389595 2.834877 3.918677 1.343182 2.128688 17 H 4.298623 3.918677 4.998886 2.128271 2.491724 18 C 3.498900 1.501392 2.196467 2.918039 4.003924 19 H 4.211627 2.150911 2.485825 3.766489 4.833737 20 H 4.044751 2.116339 2.547766 3.624445 4.679123 21 C 4.003923 2.574993 3.541415 2.501773 3.498900 22 H 4.833743 3.335550 4.200022 3.291798 4.211627 23 H 4.679113 3.297090 4.214537 3.137111 4.044748 16 17 18 19 20 16 C 0.000000 17 H 1.088486 0.000000 18 C 2.574993 3.541414 0.000000 19 H 3.335545 4.200014 1.107718 0.000000 20 H 3.297097 4.214544 1.112962 1.763483 0.000000 21 C 1.501392 2.196466 1.543774 2.183212 2.172443 22 H 2.150909 2.485819 2.183213 2.292678 2.877373 23 H 2.116339 2.547770 2.172443 2.877377 2.254748 21 22 23 21 C 0.000000 22 H 1.107718 0.000000 23 H 1.112962 1.763484 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): 1.8392824 0.9852980 0.9224134 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 375.1941910777 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000228 0.000000 0.000099 Rot= 1.000000 0.000000 0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.460078847761E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-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 8 0.002902766 0.000040358 -0.001278857 2 6 0.005501025 -0.000016225 -0.004283095 3 1 0.000483490 0.000002440 -0.000377187 4 6 0.005500947 0.000016426 -0.004282999 5 1 0.000483532 -0.000002417 -0.000377230 6 8 0.002903484 -0.000040604 -0.001279730 7 6 0.000855182 -0.000000178 0.000596503 8 1 -0.000143353 0.000000028 0.000001179 9 1 0.000124583 -0.000000062 0.000262601 10 6 -0.001063138 0.000064973 0.000470915 11 1 -0.000017236 -0.000004127 -0.000009712 12 6 -0.005457759 0.000407295 0.003684505 13 1 -0.000836337 0.000042292 0.000571174 14 6 -0.001062586 -0.000064938 0.000470560 15 1 -0.000017156 0.000004129 -0.000009767 16 6 -0.005456712 -0.000407130 0.003683688 17 1 -0.000836189 -0.000042276 0.000571067 18 6 -0.001982595 0.000009170 0.000949334 19 1 0.000248486 -0.000041323 0.000195722 20 1 -0.000198463 0.000010165 -0.000351656 21 6 -0.001982093 -0.000009143 0.000948985 22 1 0.000248527 0.000041302 0.000195674 23 1 -0.000198405 -0.000010157 -0.000351675 ------------------------------------------------------------------- Cartesian Forces: Max 0.005501025 RMS 0.001790820 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 = 0.000000211 at pt 68 Maximum DWI gradient std dev = 0.003792780 at pt 71 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 4.38319 # 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 8 0 1.757256 -1.167229 -0.252998 2 6 0 0.826507 0.672970 -1.181278 3 1 0 0.313103 1.451193 -1.700924 4 6 0 0.826443 -0.672772 -1.181399 5 1 0 0.312956 -1.450852 -1.701175 6 8 0 1.757356 1.167175 -0.252778 7 6 0 2.396295 -0.000111 0.341729 8 1 0 2.186294 -0.000203 1.418373 9 1 0 3.454017 -0.000129 0.048249 10 6 0 -0.657867 0.730661 1.448357 11 1 0 -0.078547 1.226905 2.223723 12 6 0 -1.275988 1.418313 0.474508 13 1 0 -1.200266 2.501691 0.400794 14 6 0 -0.657962 -0.730931 1.448236 15 1 0 -0.078704 -1.227377 2.223518 16 6 0 -1.276178 -1.418341 0.474276 17 1 0 -1.200600 -2.501716 0.400383 18 6 0 -2.160243 0.771983 -0.552171 19 1 0 -1.902522 1.145613 -1.562858 20 1 0 -3.197936 1.128147 -0.366179 21 6 0 -2.160351 -0.771724 -0.552292 22 1 0 -1.902689 -1.145231 -1.563040 23 1 0 -3.198093 -1.127772 -0.366348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.261489 0.000000 3 H 3.322379 1.067355 0.000000 4 C 1.404575 1.345742 2.246030 0.000000 5 H 2.064863 2.246030 2.902046 1.067354 0.000000 6 O 2.334404 1.404575 2.064863 2.261491 3.322381 7 C 1.457476 2.288411 3.258589 2.288411 3.258590 8 H 2.083148 3.010045 3.917322 3.010043 3.917315 9 H 2.081315 2.978021 3.877020 2.978024 3.877028 10 C 3.511327 3.020211 3.373413 3.329928 3.952348 11 H 3.903358 3.566511 3.950513 4.002829 4.767440 12 C 4.051526 2.778066 2.694215 3.396304 3.935791 13 H 4.757663 3.155151 2.794825 4.085107 4.725538 14 C 2.986274 3.330005 3.952447 3.020236 3.373390 15 H 3.083423 4.002920 4.767546 3.566559 3.950513 16 C 3.129489 3.396428 3.935928 2.778156 2.694252 17 H 3.310086 4.085272 4.725704 3.155309 2.794944 18 C 4.381420 3.053892 2.810409 3.376912 3.518227 19 H 4.523157 2.795817 2.240856 3.301406 3.416008 20 H 5.462188 4.131309 3.770053 4.483695 4.556295 21 C 3.948879 3.376993 3.518336 3.053933 2.810408 22 H 3.887402 3.301532 3.416163 2.795896 2.240886 23 H 4.956802 4.483769 4.556385 4.131371 3.770094 6 7 8 9 10 6 O 0.000000 7 C 1.457476 0.000000 8 H 2.083148 1.096934 0.000000 9 H 2.081315 1.097682 1.866644 0.000000 10 C 2.986253 3.329648 2.936718 4.404764 0.000000 11 H 3.083370 3.342501 2.698868 4.326351 1.087686 12 C 3.129408 3.938936 3.858817 4.956473 1.342878 13 H 3.309927 4.381524 4.331712 5.295823 2.127941 14 C 3.511412 3.329706 2.936775 4.404816 1.461592 15 H 3.903465 3.342594 2.698969 4.326436 2.184083 16 C 4.051645 3.939035 3.858905 4.956568 2.439129 17 H 4.757823 4.381680 4.331850 5.295979 3.441086 18 C 3.948848 4.707146 4.834428 5.698822 2.502189 19 H 3.887349 4.839417 5.188357 5.709720 3.284625 20 H 4.956744 5.750611 5.783402 6.759678 3.146822 21 C 4.381491 4.707194 4.834469 5.698871 2.918427 22 H 4.523267 4.839495 5.188419 5.709800 3.759929 23 H 5.462248 5.750667 5.783447 6.759736 3.633136 11 12 13 14 15 11 H 0.000000 12 C 2.128440 0.000000 13 H 2.491266 1.088520 0.000000 14 C 2.184084 2.439129 3.441086 0.000000 15 H 2.454282 3.390016 4.299556 1.087686 0.000000 16 C 3.390016 2.836654 3.921455 1.342878 2.128440 17 H 4.299557 3.921455 5.003407 2.127941 2.491267 18 C 3.499428 1.501239 2.195812 2.918428 4.004334 19 H 4.203771 2.148899 2.487577 3.759924 4.826390 20 H 4.055605 2.117743 2.542746 3.633145 4.688778 21 C 4.004333 2.575398 3.541946 2.502189 3.499428 22 H 4.826396 3.334084 4.201200 3.284626 4.203771 23 H 4.688767 3.299102 4.213410 3.146817 4.055603 16 17 18 19 20 16 C 0.000000 17 H 1.088520 0.000000 18 C 2.575399 3.541945 0.000000 19 H 3.334078 4.201192 1.107929 0.000000 20 H 3.299109 4.213416 1.112769 1.763645 0.000000 21 C 1.501238 2.195811 1.543706 2.182636 2.172724 22 H 2.148897 2.487571 2.182636 2.290844 2.877219 23 H 2.117743 2.542750 2.172724 2.877224 2.255919 21 22 23 21 C 0.000000 22 H 1.107929 0.000000 23 H 1.112769 1.763646 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): 1.8340319 0.9779403 0.9170112 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 374.6978773101 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000247 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) = -0.471301449164E-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=3.88D-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=3.06D-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 8 0.002846524 0.000032714 -0.001325443 2 6 0.004930420 -0.000010783 -0.003734868 3 1 0.000448644 0.000001297 -0.000346027 4 6 0.004930376 0.000010945 -0.003734814 5 1 0.000448678 -0.000001276 -0.000346062 6 8 0.002847174 -0.000032904 -0.001326187 7 6 0.000776068 -0.000000160 0.000562114 8 1 -0.000151615 0.000000026 -0.000005587 9 1 0.000114305 -0.000000058 0.000262621 10 6 -0.001138106 0.000050153 0.000493887 11 1 -0.000039188 -0.000002736 0.000002150 12 6 -0.004821522 0.000291541 0.003212115 13 1 -0.000727511 0.000022832 0.000495843 14 6 -0.001137619 -0.000050095 0.000493571 15 1 -0.000039115 0.000002740 0.000002100 16 6 -0.004820613 -0.000291412 0.003211427 17 1 -0.000727379 -0.000022820 0.000495751 18 6 -0.001885876 0.000008488 0.000902113 19 1 0.000193760 -0.000035375 0.000181660 20 1 -0.000177913 0.000009110 -0.000289878 21 6 -0.001885432 -0.000008476 0.000901798 22 1 0.000193802 0.000035359 0.000181618 23 1 -0.000177861 -0.000009106 -0.000289901 ------------------------------------------------------------------- Cartesian Forces: Max 0.004930420 RMS 0.001610402 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 = 0.000000202 at pt 68 Maximum DWI gradient std dev = 0.003915617 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 4.64104 # 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 8 0 1.763434 -1.167187 -0.255920 2 6 0 0.840127 0.672928 -1.191518 3 1 0 0.327934 1.451170 -1.712246 4 6 0 0.840063 -0.672728 -1.191639 5 1 0 0.327788 -1.450829 -1.712498 6 8 0 1.763536 1.167132 -0.255701 7 6 0 2.398460 -0.000111 0.343327 8 1 0 2.180847 -0.000202 1.418476 9 1 0 3.458219 -0.000131 0.057259 10 6 0 -0.661241 0.730732 1.449912 11 1 0 -0.080175 1.226849 2.224080 12 6 0 -1.289247 1.419015 0.483219 13 1 0 -1.223708 2.503548 0.416627 14 6 0 -0.661335 -0.731001 1.449790 15 1 0 -0.080330 -1.227321 2.223873 16 6 0 -1.289434 -1.419042 0.482985 17 1 0 -1.224037 -2.503572 0.416213 18 6 0 -2.165573 0.771948 -0.549568 19 1 0 -1.896404 1.144756 -1.557787 20 1 0 -3.204850 1.128730 -0.375084 21 6 0 -2.165680 -0.771689 -0.549690 22 1 0 -1.896570 -1.144375 -1.557970 23 1 0 -3.205005 -1.128355 -0.375254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.261385 0.000000 3 H 3.322249 1.067315 0.000000 4 C 1.404519 1.345656 2.245941 0.000000 5 H 2.064741 2.245941 2.901999 1.067315 0.000000 6 O 2.334319 1.404520 2.064741 2.261386 3.322251 7 C 1.457539 2.288478 3.258631 2.288479 3.258632 8 H 2.083191 3.010432 3.916783 3.010430 3.916777 9 H 2.081440 2.977727 3.877642 2.977729 3.877649 10 C 3.520087 3.038849 3.390684 3.346850 3.967143 11 H 3.909053 3.580516 3.963777 4.015266 4.778393 12 C 4.068615 2.809915 2.726971 3.422645 3.958785 13 H 4.780129 3.193229 2.836757 4.115143 4.751569 14 C 2.996533 3.346926 3.967240 3.038871 3.390661 15 H 3.090704 4.015355 4.778496 3.580561 3.963778 16 C 3.151097 3.422766 3.958918 2.810001 2.727006 17 H 3.341059 4.115304 4.751730 3.193382 2.836872 18 C 4.391307 3.075084 2.833856 3.396056 3.536947 19 H 4.520437 2.800960 2.250649 3.305384 3.421699 20 H 5.474421 4.151646 3.791112 4.502593 4.574094 21 C 3.959881 3.396136 3.537054 3.075123 2.833855 22 H 3.884776 3.305508 3.421852 2.801037 2.250680 23 H 4.970024 4.502666 4.574183 4.151705 3.791152 6 7 8 9 10 6 O 0.000000 7 C 1.457539 0.000000 8 H 2.083191 1.096951 0.000000 9 H 2.081441 1.097690 1.866705 0.000000 10 C 2.996516 3.334732 2.934744 4.409489 0.000000 11 H 3.090655 3.344592 2.695714 4.326756 1.087706 12 C 3.151021 3.953817 3.863992 4.973313 1.342617 13 H 3.340907 4.403837 4.343209 5.321465 2.127657 14 C 3.520172 3.334788 2.934800 4.409539 1.461734 15 H 3.909160 3.344682 2.695813 4.326839 2.184135 16 C 4.068732 3.953913 3.864078 4.973405 2.439488 17 H 4.780286 4.403989 4.343344 5.321615 3.441802 18 C 3.959852 4.714206 4.833300 5.708886 2.502525 19 H 3.884725 4.834337 5.176200 5.708863 3.277697 20 H 4.969969 5.760858 5.787667 6.771834 3.155782 21 C 4.391378 4.714254 4.833339 5.708934 2.918735 22 H 4.520547 4.834413 5.176262 5.708942 3.753588 23 H 5.474482 5.760913 5.787711 6.771891 3.641177 11 12 13 14 15 11 H 0.000000 12 C 2.128234 0.000000 13 H 2.490886 1.088550 0.000000 14 C 2.184135 2.439489 3.441802 0.000000 15 H 2.454169 3.390347 4.300330 1.087706 0.000000 16 C 3.390347 2.838057 3.923702 1.342617 2.128234 17 H 4.300331 3.923702 5.007121 2.127657 2.490888 18 C 3.499849 1.501097 2.195241 2.918736 4.004659 19 H 4.196181 2.146989 2.489406 3.753582 4.819318 20 H 4.065572 2.119077 2.538081 3.641186 4.697679 21 C 4.004658 2.575699 3.542352 2.502525 3.499848 22 H 4.819325 3.332606 4.202276 3.277698 4.196182 23 H 4.697668 3.300939 4.212284 3.155777 4.065569 16 17 18 19 20 16 C 0.000000 17 H 1.088550 0.000000 18 C 2.575699 3.542352 0.000000 19 H 3.332600 4.202268 1.108126 0.000000 20 H 3.300947 4.212291 1.112580 1.763824 0.000000 21 C 1.501097 2.195240 1.543638 2.182094 2.173006 22 H 2.146987 2.489400 2.182094 2.289131 2.877121 23 H 2.119077 2.538085 2.173006 2.877126 2.257085 21 22 23 21 C 0.000000 22 H 1.108126 0.000000 23 H 1.112580 1.763825 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): 1.8289819 0.9704350 0.9114564 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 374.1957539245 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000267 0.000000 0.000143 Rot= 1.000000 0.000000 0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.481339674147E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-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 8 0.002773504 0.000025967 -0.001345623 2 6 0.004414752 -0.000007144 -0.003255775 3 1 0.000412972 0.000000446 -0.000314098 4 6 0.004414724 0.000007276 -0.003255744 5 1 0.000413001 -0.000000428 -0.000314127 6 8 0.002774086 -0.000026118 -0.001346253 7 6 0.000704750 -0.000000145 0.000525257 8 1 -0.000156040 0.000000022 -0.000012619 9 1 0.000103375 -0.000000051 0.000259543 10 6 -0.001199950 0.000038653 0.000517828 11 1 -0.000057366 -0.000001947 0.000012841 12 6 -0.004240669 0.000205635 0.002783850 13 1 -0.000626641 0.000009134 0.000425433 14 6 -0.001199521 -0.000038583 0.000517550 15 1 -0.000057301 0.000001953 0.000012796 16 6 -0.004239877 -0.000205532 0.002783267 17 1 -0.000626522 -0.000009128 0.000425354 18 6 -0.001788126 0.000008048 0.000857728 19 1 0.000144881 -0.000030010 0.000166637 20 1 -0.000160632 0.000007961 -0.000233933 21 6 -0.001787735 -0.000008046 0.000857445 22 1 0.000144922 0.000029998 0.000166601 23 1 -0.000160586 -0.000007962 -0.000233957 ------------------------------------------------------------------- Cartesian Forces: Max 0.004414752 RMS 0.001448855 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 = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003965435 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 4.89889 # 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 8 0 1.770139 -1.167155 -0.259210 2 6 0 0.853760 0.672894 -1.201502 3 1 0 0.343131 1.451132 -1.723702 4 6 0 0.853696 -0.672694 -1.201623 5 1 0 0.342987 -1.450790 -1.723955 6 8 0 1.770243 1.167099 -0.258993 7 6 0 2.400660 -0.000112 0.344986 8 1 0 2.174640 -0.000201 1.418431 9 1 0 3.462598 -0.000133 0.067130 10 6 0 -0.665196 0.730784 1.451719 11 1 0 -0.082648 1.226804 2.224855 12 6 0 -1.302259 1.419561 0.491636 13 1 0 -1.246194 2.505041 0.431734 14 6 0 -0.665289 -0.731053 1.451596 15 1 0 -0.082800 -1.227276 2.224647 16 6 0 -1.302443 -1.419587 0.491401 17 1 0 -1.246519 -2.505064 0.431317 18 6 0 -2.171220 0.771915 -0.546803 19 1 0 -1.891363 1.143961 -1.552590 20 1 0 -3.211838 1.129299 -0.383021 21 6 0 -2.171326 -0.771656 -0.546926 22 1 0 -1.891528 -1.143580 -1.552775 23 1 0 -3.211991 -1.128924 -0.383192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.261293 0.000000 3 H 3.322125 1.067281 0.000000 4 C 1.404458 1.345589 2.245859 0.000000 5 H 2.064629 2.245859 2.901923 1.067281 0.000000 6 O 2.334254 1.404459 2.064629 2.261294 3.322126 7 C 1.457601 2.288551 3.258681 2.288551 3.258682 8 H 2.083238 3.010288 3.915838 3.010286 3.915834 9 H 2.081551 2.977991 3.878701 2.977993 3.878707 10 C 3.529916 3.057804 3.408654 3.364077 3.982538 11 H 3.915921 3.594941 3.977777 4.028100 4.789967 12 C 4.085890 2.841240 2.759715 3.448594 3.981783 13 H 4.802154 3.230175 2.877947 4.144321 4.777143 14 C 3.008048 3.364151 3.982633 3.057825 3.408632 15 H 3.099442 4.028187 4.790067 3.594984 3.977777 16 C 3.172996 3.448712 3.981913 2.841323 2.759749 17 H 3.371507 4.144477 4.777299 3.230322 2.878059 18 C 4.401933 3.096602 2.858040 3.415524 3.556311 19 H 4.518926 2.807288 2.261990 3.310403 3.428472 20 H 5.487178 4.172206 3.812979 4.521710 4.592575 21 C 3.971693 3.415603 3.556415 3.096640 2.858039 22 H 3.883513 3.310525 3.428622 2.807364 2.262020 23 H 4.983819 4.521782 4.592663 4.172264 3.813018 6 7 8 9 10 6 O 0.000000 7 C 1.457600 0.000000 8 H 2.083237 1.096982 0.000000 9 H 2.081551 1.097686 1.866775 0.000000 10 C 3.008034 3.340441 2.932596 4.414749 0.000000 11 H 3.099398 3.347543 2.692807 4.327807 1.087721 12 C 3.172924 3.968449 3.868268 4.989949 1.342394 13 H 3.371361 4.425252 4.353379 5.346171 2.127419 14 C 3.530002 3.340495 2.932651 4.414798 1.461838 15 H 3.916026 3.347631 2.692903 4.327886 2.184171 16 C 4.086005 3.968542 3.868352 4.990037 2.439753 17 H 4.802308 4.425399 4.353511 5.346316 3.442365 18 C 3.971667 4.721589 4.831647 5.719517 2.502777 19 H 3.883463 4.830234 5.164151 5.709408 3.271097 20 H 4.983767 5.771109 5.790953 6.784272 3.163932 21 C 4.402004 4.721636 4.831686 5.719564 2.918962 22 H 4.519034 4.830310 5.164213 5.709485 3.747548 23 H 5.487239 5.771162 5.790997 6.784327 3.648503 11 12 13 14 15 11 H 0.000000 12 C 2.128063 0.000000 13 H 2.490584 1.088576 0.000000 14 C 2.184171 2.439753 3.442365 0.000000 15 H 2.454080 3.390597 4.300954 1.087721 0.000000 16 C 3.390598 2.839148 3.925485 1.342394 2.128064 17 H 4.300955 3.925485 5.010105 2.127419 2.490586 18 C 3.500164 1.500965 2.194751 2.918963 4.004897 19 H 4.188963 2.145195 2.491250 3.747542 4.812607 20 H 4.074599 2.120323 2.533820 3.648513 4.705768 21 C 4.004896 2.575912 3.542653 2.502776 3.500164 22 H 4.812614 3.331148 4.203232 3.271099 4.188964 23 H 4.705757 3.302602 4.211195 3.163928 4.074595 16 17 18 19 20 16 C 0.000000 17 H 1.088576 0.000000 18 C 2.575912 3.542652 0.000000 19 H 3.331142 4.203224 1.108308 0.000000 20 H 3.302609 4.211202 1.112399 1.764018 0.000000 21 C 1.500965 2.194751 1.543571 2.181588 2.173284 22 H 2.145194 2.491244 2.181589 2.287540 2.877068 23 H 2.120323 2.533824 2.173284 2.877074 2.258224 21 22 23 21 C 0.000000 22 H 1.108308 0.000000 23 H 1.112399 1.764019 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): 1.8241158 0.9627915 0.9057506 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 373.6877298194 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000289 0.000000 0.000166 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) = -0.490316510284E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-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 8 0.002683970 0.000020637 -0.001341618 2 6 0.003950862 -0.000004761 -0.002839060 3 1 0.000377539 -0.000000189 -0.000282640 4 6 0.003950837 0.000004869 -0.002839043 5 1 0.000377561 0.000000205 -0.000282661 6 8 0.002684471 -0.000020757 -0.001342141 7 6 0.000641671 -0.000000132 0.000485316 8 1 -0.000156656 0.000000021 -0.000019810 9 1 0.000091997 -0.000000047 0.000253313 10 6 -0.001246073 0.000029460 0.000541239 11 1 -0.000072034 -0.000001520 0.000022321 12 6 -0.003714731 0.000142883 0.002398982 13 1 -0.000534748 0.000000299 0.000360823 14 6 -0.001245698 -0.000029384 0.000540998 15 1 -0.000071978 0.000001528 0.000022281 16 6 -0.003714038 -0.000142798 0.002398486 17 1 -0.000534642 -0.000000298 0.000360755 18 6 -0.001690270 0.000007499 0.000814564 19 1 0.000102088 -0.000025182 0.000151023 20 1 -0.000146185 0.000006853 -0.000184205 21 6 -0.001689926 -0.000007503 0.000814311 22 1 0.000102126 0.000025175 0.000150992 23 1 -0.000146144 -0.000006857 -0.000184229 ------------------------------------------------------------------- Cartesian Forces: Max 0.003950862 RMS 0.001304597 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 = 0.000000174 at pt 68 Maximum DWI gradient std dev = 0.003943485 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.15674 # 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 8 0 1.777361 -1.167132 -0.262851 2 6 0 0.867396 0.672868 -1.211240 3 1 0 0.358602 1.451085 -1.735200 4 6 0 0.867332 -0.672668 -1.211360 5 1 0 0.358458 -1.450742 -1.735454 6 8 0 1.777466 1.167077 -0.262635 7 6 0 2.402903 -0.000112 0.346687 8 1 0 2.167729 -0.000201 1.418209 9 1 0 3.467132 -0.000135 0.077800 10 6 0 -0.669761 0.730822 1.453807 11 1 0 -0.085992 1.226763 2.226088 12 6 0 -1.314974 1.419977 0.499724 13 1 0 -1.267562 2.506213 0.445984 14 6 0 -0.669852 -0.731091 1.453684 15 1 0 -0.086142 -1.227235 2.225878 16 6 0 -1.315156 -1.420004 0.499487 17 1 0 -1.267884 -2.506237 0.445564 18 6 0 -2.177182 0.771884 -0.543875 19 1 0 -1.887482 1.143226 -1.547315 20 1 0 -3.218917 1.129844 -0.389906 21 6 0 -2.177286 -0.771626 -0.543999 22 1 0 -1.887645 -1.142845 -1.547501 23 1 0 -3.219069 -1.129469 -0.390078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.261212 0.000000 3 H 3.322010 1.067252 0.000000 4 C 1.404393 1.345536 2.245783 0.000000 5 H 2.064529 2.245783 2.901828 1.067252 0.000000 6 O 2.334209 1.404393 2.064529 2.261213 3.322011 7 C 1.457661 2.288628 3.258741 2.288629 3.258741 8 H 2.083286 3.009633 3.914480 3.009631 3.914476 9 H 2.081646 2.978789 3.880201 2.978791 3.880206 10 C 3.540841 3.077123 3.427255 3.381650 3.998481 11 H 3.923982 3.609843 3.992466 4.041376 4.802124 12 C 4.103315 2.871986 2.792259 3.474109 4.004676 13 H 4.823637 3.265821 2.918093 4.172511 4.802095 14 C 3.020840 3.381723 3.998573 3.077143 3.427233 15 H 3.109667 4.041461 4.802222 3.609884 3.992465 16 C 3.195116 3.474223 4.004802 2.872066 2.792292 17 H 3.401260 4.172664 4.802247 3.265963 2.918201 18 C 4.413295 3.118434 2.882841 3.435307 3.576228 19 H 4.518703 2.814877 2.274856 3.316525 3.436323 20 H 5.500458 4.193014 3.835578 4.541064 4.611675 21 C 3.984307 3.435383 3.576329 3.118471 2.882840 22 H 3.883708 3.316645 3.436471 2.814952 2.274886 23 H 4.998191 4.541136 4.611761 4.193070 3.835617 6 7 8 9 10 6 O 0.000000 7 C 1.457661 0.000000 8 H 2.083286 1.097026 0.000000 9 H 2.081646 1.097672 1.866854 0.000000 10 C 3.020829 3.346826 2.930360 4.420585 0.000000 11 H 3.109627 3.351413 2.690235 4.329562 1.087732 12 C 3.195048 3.982798 3.871659 5.006323 1.342204 13 H 3.401121 4.445654 4.362174 5.369792 2.127226 14 C 3.540926 3.346879 2.930414 4.420632 1.461913 15 H 3.924087 3.351497 2.690330 4.329638 2.184191 16 C 4.103428 3.982889 3.871741 5.006408 2.439942 17 H 4.823788 4.445797 4.362303 5.369932 3.442797 18 C 3.984283 4.729297 4.829507 5.730687 2.502946 19 H 3.883660 4.827201 5.152329 5.711406 3.264913 20 H 4.998142 5.781369 5.793293 6.796974 3.171229 21 C 4.413365 4.729343 4.829546 5.730731 2.919111 22 H 4.518811 4.827275 5.152391 5.711481 3.741888 23 H 5.500520 5.781421 5.793336 6.797027 3.655074 11 12 13 14 15 11 H 0.000000 12 C 2.127924 0.000000 13 H 2.490356 1.088597 0.000000 14 C 2.184192 2.439942 3.442797 0.000000 15 H 2.453998 3.390777 4.301444 1.087732 0.000000 16 C 3.390778 2.839981 3.926870 1.342203 2.127925 17 H 4.301444 3.926870 5.012450 2.127226 2.490357 18 C 3.500384 1.500841 2.194339 2.919112 4.005054 19 H 4.182214 2.143531 2.493045 3.741882 4.806340 20 H 4.082651 2.121466 2.529998 3.655083 4.713007 21 C 4.005053 2.576056 3.542865 2.502945 3.500383 22 H 4.806347 3.329736 4.204059 3.264915 4.182215 23 H 4.712995 3.304089 4.210173 3.171225 4.082648 16 17 18 19 20 16 C 0.000000 17 H 1.088597 0.000000 18 C 2.576056 3.542864 0.000000 19 H 3.329730 4.204051 1.108473 0.000000 20 H 3.304096 4.210181 1.112229 1.764226 0.000000 21 C 1.500841 2.194338 1.543510 2.181121 2.173552 22 H 2.143530 2.493040 2.181121 2.286072 2.877052 23 H 2.121466 2.530002 2.173551 2.877058 2.259313 21 22 23 21 C 0.000000 22 H 1.108473 0.000000 23 H 1.112229 1.764227 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): 1.8194186 0.9550240 0.8999010 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 373.1739962850 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000312 0.000000 0.000188 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.498347541239E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-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 8 0.002578784 0.000016875 -0.001316097 2 6 0.003535081 -0.000003231 -0.002477874 3 1 0.000343162 -0.000000658 -0.000252560 4 6 0.003535053 0.000003317 -0.002477853 5 1 0.000343177 0.000000672 -0.000252575 6 8 0.002579209 -0.000016971 -0.001316516 7 6 0.000586997 -0.000000116 0.000442072 8 1 -0.000153635 0.000000021 -0.000026964 9 1 0.000080453 -0.000000045 0.000243992 10 6 -0.001274851 0.000021951 0.000562200 11 1 -0.000083398 -0.000001291 0.000030486 12 6 -0.003242901 0.000097774 0.002056659 13 1 -0.000452468 -0.000004666 0.000302642 14 6 -0.001274522 -0.000021869 0.000561986 15 1 -0.000083349 0.000001298 0.000030452 16 6 -0.003242297 -0.000097708 0.002056236 17 1 -0.000452373 0.000004665 0.000302583 18 6 -0.001592672 0.000006713 0.000771346 19 1 0.000065488 -0.000020865 0.000135276 20 1 -0.000134065 0.000005850 -0.000140921 21 6 -0.001592366 -0.000006722 0.000771124 22 1 0.000065522 0.000020861 0.000135249 23 1 -0.000134029 -0.000005856 -0.000140943 ------------------------------------------------------------------- Cartesian Forces: Max 0.003535081 RMS 0.001175938 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 = 0.000000158 at pt 45 Maximum DWI gradient std dev = 0.003872446 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.41458 # 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 8 0 1.785075 -1.167118 -0.266815 2 6 0 0.881020 0.672848 -1.220736 3 1 0 0.374256 1.451031 -1.746660 4 6 0 0.880956 -0.672647 -1.220857 5 1 0 0.374113 -1.450688 -1.746915 6 8 0 1.785181 1.167062 -0.266600 7 6 0 2.405199 -0.000113 0.348401 8 1 0 2.160210 -0.000200 1.417780 9 1 0 3.471794 -0.000137 0.089166 10 6 0 -0.674948 0.730848 1.456200 11 1 0 -0.090218 1.226721 2.227809 12 6 0 -1.327349 1.420289 0.507452 13 1 0 -1.287690 2.507114 0.459272 14 6 0 -0.675039 -0.731117 1.456076 15 1 0 -0.090365 -1.227193 2.227598 16 6 0 -1.327529 -1.420315 0.507214 17 1 0 -1.288008 -2.507137 0.458850 18 6 0 -2.183448 0.771857 -0.540788 19 1 0 -1.884810 1.142554 -1.542008 20 1 0 -3.226104 1.130356 -0.395687 21 6 0 -2.183552 -0.771598 -0.540912 22 1 0 -1.884971 -1.142173 -1.542196 23 1 0 -3.226253 -1.129981 -0.395860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.261140 0.000000 3 H 3.321905 1.067227 0.000000 4 C 1.404325 1.345495 2.245712 0.000000 5 H 2.064443 2.245712 2.901718 1.067227 0.000000 6 O 2.334180 1.404326 2.064443 2.261141 3.321906 7 C 1.457719 2.288709 3.258808 2.288709 3.258808 8 H 2.083334 3.008502 3.912720 3.008501 3.912716 9 H 2.081727 2.980078 3.882124 2.980079 3.882128 10 C 3.552854 3.096836 3.446419 3.399599 4.014919 11 H 3.933235 3.625265 4.007799 4.055130 4.814827 12 C 4.120843 2.902102 2.824434 3.499149 4.027363 13 H 4.844489 3.300040 2.956943 4.199612 4.826287 14 C 3.034899 3.399670 4.015010 3.096854 3.446397 15 H 3.121375 4.055213 4.814922 3.625303 4.007798 16 C 3.217380 3.499261 4.027486 2.902178 2.824465 17 H 3.430172 4.199761 4.826436 3.300177 2.957047 18 C 4.425366 3.140557 2.908137 3.455381 3.596605 19 H 4.519819 2.823766 2.289196 3.323786 3.445231 20 H 5.514246 4.214082 3.858828 4.560665 4.631324 21 C 3.997695 3.455457 3.596705 3.140593 2.908136 22 H 3.885417 3.323905 3.445376 2.823839 2.289225 23 H 5.013128 4.560735 4.631409 4.214136 3.858865 6 7 8 9 10 6 O 0.000000 7 C 1.457719 0.000000 8 H 2.083334 1.097083 0.000000 9 H 2.081727 1.097647 1.866941 0.000000 10 C 3.034891 3.353928 2.928144 4.427030 0.000000 11 H 3.121339 3.356248 2.688105 4.332079 1.087741 12 C 3.217316 3.996843 3.874216 5.022385 1.342042 13 H 3.430039 4.464965 4.369597 5.392215 2.127073 14 C 3.552939 3.353979 2.928197 4.427075 1.461965 15 H 3.933339 3.356329 2.688197 4.332152 2.184197 16 C 4.120955 3.996930 3.874297 5.022466 2.440070 17 H 4.844637 4.465103 4.369723 5.392349 3.443123 18 C 3.997673 4.737328 4.826947 5.742350 2.503041 19 H 3.885370 4.825299 5.140857 5.714865 3.259221 20 H 5.013081 5.791649 5.794755 6.809914 3.177654 21 C 4.425437 4.737373 4.826986 5.742394 2.919193 22 H 4.519926 4.825373 5.140919 5.714938 3.736675 23 H 5.514308 5.791700 5.794798 6.809966 3.660870 11 12 13 14 15 11 H 0.000000 12 C 2.127813 0.000000 13 H 2.490195 1.088615 0.000000 14 C 2.184197 2.440070 3.443123 0.000000 15 H 2.453914 3.390898 4.301815 1.087741 0.000000 16 C 3.390898 2.840605 3.927924 1.342042 2.127813 17 H 4.301815 3.927924 5.014251 2.127073 2.490196 18 C 3.500521 1.500726 2.193996 2.919194 4.005141 19 H 4.176023 2.142006 2.494735 3.736669 4.800589 20 H 4.089719 2.122497 2.526631 3.660879 4.719376 21 C 4.005140 2.576145 3.543005 2.503040 3.500520 22 H 4.800598 3.328395 4.204749 3.259223 4.176025 23 H 4.719365 3.305403 4.209244 3.177650 4.089716 16 17 18 19 20 16 C 0.000000 17 H 1.088615 0.000000 18 C 2.576145 3.543005 0.000000 19 H 3.328389 4.204741 1.108623 0.000000 20 H 3.305411 4.209252 1.112073 1.764446 0.000000 21 C 1.500726 2.193996 1.543455 2.180692 2.173806 22 H 2.142005 2.494729 2.180692 2.284726 2.877065 23 H 2.122497 2.526635 2.173806 2.877071 2.260336 21 22 23 21 C 0.000000 22 H 1.108623 0.000000 23 H 1.112073 1.764447 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): 1.8148766 0.9471512 0.8939195 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 372.6550416986 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000335 0.000000 0.000209 Rot= 1.000000 0.000000 0.000097 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.505539268717E-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=3.90D-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 8 0.002459424 0.000014569 -0.001272096 2 6 0.003163416 -0.000002270 -0.002165538 3 1 0.000310448 -0.000000997 -0.000224471 4 6 0.003163388 0.000002339 -0.002165518 5 1 0.000310459 0.000001009 -0.000224481 6 8 0.002459786 -0.000014648 -0.001272433 7 6 0.000540605 -0.000000101 0.000395745 8 1 -0.000147292 0.000000017 -0.000033802 9 1 0.000069093 -0.000000038 0.000231786 10 6 -0.001285657 0.000015767 0.000578639 11 1 -0.000091655 -0.000001162 0.000037219 12 6 -0.002823819 0.000065925 0.001755729 13 1 -0.000380077 -0.000006778 0.000251266 14 6 -0.001285373 -0.000015687 0.000578457 15 1 -0.000091612 0.000001170 0.000037189 16 6 -0.002823284 -0.000065870 0.001755362 17 1 -0.000379993 0.000006776 0.000251215 18 6 -0.001495402 0.000005694 0.000727263 19 1 0.000035039 -0.000017045 0.000119859 20 1 -0.000123730 0.000004974 -0.000104137 21 6 -0.001495136 -0.000005706 0.000727072 22 1 0.000035070 0.000017044 0.000119835 23 1 -0.000123698 -0.000004983 -0.000104158 ------------------------------------------------------------------- Cartesian Forces: Max 0.003163416 RMS 0.001061136 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 = 0.000000142 at pt 45 Maximum DWI gradient std dev = 0.003797208 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.67242 # 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 8 0 1.793243 -1.167110 -0.271064 2 6 0 0.894619 0.672832 -1.230000 3 1 0 0.390012 1.450971 -1.758016 4 6 0 0.894554 -0.672631 -1.230121 5 1 0 0.389869 -1.450628 -1.758272 6 8 0 1.793350 1.167053 -0.270851 7 6 0 2.407565 -0.000113 0.350094 8 1 0 2.152210 -0.000199 1.417113 9 1 0 3.476559 -0.000139 0.101087 10 6 0 -0.680753 0.730866 1.458912 11 1 0 -0.095315 1.226675 2.230034 12 6 0 -1.339351 1.420518 0.514804 13 1 0 -1.306502 2.507791 0.471534 14 6 0 -0.680842 -0.731134 1.458787 15 1 0 -0.095460 -1.227146 2.229821 16 6 0 -1.339529 -1.420544 0.514563 17 1 0 -1.306816 -2.507813 0.471109 18 6 0 -2.190002 0.771832 -0.537554 19 1 0 -1.883357 1.141942 -1.536717 20 1 0 -3.233404 1.130828 -0.400352 21 6 0 -2.190104 -0.771573 -0.537679 22 1 0 -1.883517 -1.141562 -1.536906 23 1 0 -3.233552 -1.130454 -0.400526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.261077 0.000000 3 H 3.321812 1.067207 0.000000 4 C 1.404258 1.345463 2.245646 0.000000 5 H 2.064371 2.245645 2.901599 1.067207 0.000000 6 O 2.334163 1.404258 2.064371 2.261078 3.321812 7 C 1.457776 2.288790 3.258880 2.288790 3.258880 8 H 2.083382 3.006945 3.910586 3.006944 3.910583 9 H 2.081794 2.981794 3.884425 2.981796 3.884429 10 C 3.565920 3.116956 3.466081 3.417937 4.031801 11 H 3.943647 3.641229 4.023728 4.069383 4.828036 12 C 4.138424 2.931552 2.856104 3.523687 4.049759 13 H 4.864645 3.332751 2.994315 4.225561 4.849617 14 C 3.050173 3.418007 4.031889 3.116973 3.466058 15 H 3.134523 4.069464 4.828130 3.641265 4.023726 16 C 3.239707 3.523796 4.049880 2.931625 2.856134 17 H 3.458131 4.225705 4.849762 3.332883 2.994414 18 C 4.438103 3.162937 2.933808 3.475717 3.617349 19 H 4.522277 2.833953 2.304925 3.332187 3.455150 20 H 5.528510 4.235404 3.882639 4.580505 4.651448 21 C 4.011806 3.475792 3.617447 3.162971 2.933807 22 H 3.888647 3.332304 3.455293 2.834024 2.304953 23 H 5.028596 4.580574 4.651532 4.235457 3.882675 6 7 8 9 10 6 O 0.000000 7 C 1.457776 0.000000 8 H 2.083382 1.097149 0.000000 9 H 2.081794 1.097612 1.867036 0.000000 10 C 3.050168 3.361773 2.926070 4.434106 0.000000 11 H 3.134491 3.362082 2.686527 4.335409 1.087747 12 C 3.239647 4.010574 3.876029 5.038096 1.341906 13 H 3.458005 4.483149 4.375709 5.413374 2.126955 14 C 3.566004 3.361823 2.926122 4.434150 1.461999 15 H 3.943749 3.362160 2.686618 4.335478 2.184188 16 C 4.138534 4.010659 3.876108 5.038175 2.440152 17 H 4.864789 4.483283 4.375833 5.413503 3.443363 18 C 4.011786 4.745676 4.824061 5.754452 2.503075 19 H 3.888602 4.824558 5.129854 5.719742 3.254080 20 H 5.028552 5.801959 5.795450 6.823059 3.183215 21 C 4.438173 4.745720 4.824098 5.754494 2.919219 22 H 4.522383 4.824631 5.129916 5.719815 3.731963 23 H 5.528572 5.802009 5.795492 6.823109 3.665897 11 12 13 14 15 11 H 0.000000 12 C 2.127725 0.000000 13 H 2.490091 1.088629 0.000000 14 C 2.184189 2.440152 3.443363 0.000000 15 H 2.453822 3.390969 4.302086 1.087747 0.000000 16 C 3.390969 2.841061 3.928709 1.341906 2.127725 17 H 4.302087 3.928708 5.015604 2.126955 2.490092 18 C 3.500591 1.500619 2.193714 2.919220 4.005169 19 H 4.170454 2.140627 2.496273 3.731957 4.795411 20 H 4.095817 2.123409 2.523719 3.665906 4.724885 21 C 4.005168 2.576192 3.543090 2.503075 3.500591 22 H 4.795419 3.327143 4.205300 3.254082 4.170456 23 H 4.724874 3.306551 4.208424 3.183210 4.095814 16 17 18 19 20 16 C 0.000000 17 H 1.088629 0.000000 18 C 2.576192 3.543090 0.000000 19 H 3.327136 4.205292 1.108757 0.000000 20 H 3.306559 4.208432 1.111931 1.764675 0.000000 21 C 1.500619 2.193714 1.543405 2.180301 2.174043 22 H 2.140626 2.496267 2.180301 2.283504 2.877100 23 H 2.123409 2.523723 2.174043 2.877107 2.261282 21 22 23 21 C 0.000000 22 H 1.108757 0.000000 23 H 1.111931 1.764675 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): 1.8104779 0.9391953 0.8878220 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 372.1316143248 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000357 0.000000 0.000228 Rot= 1.000000 0.000000 0.000094 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.511987780661E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-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=8.76D-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 8 0.002327949 0.000013442 -0.001212947 2 6 0.002831730 -0.000001678 -0.001895747 3 1 0.000279820 -0.000001229 -0.000198734 4 6 0.002831698 0.000001733 -0.001895726 5 1 0.000279827 0.000001239 -0.000198740 6 8 0.002328247 -0.000013506 -0.001213215 7 6 0.000502050 -0.000000090 0.000346990 8 1 -0.000138082 0.000000017 -0.000039997 9 1 0.000058303 -0.000000034 0.000217045 10 6 -0.001278816 0.000010742 0.000588709 11 1 -0.000097027 -0.000001075 0.000042427 12 6 -0.002455399 0.000043874 0.001494508 13 1 -0.000317507 -0.000007000 0.000206819 14 6 -0.001278568 -0.000010666 0.000588552 15 1 -0.000096990 0.000001083 0.000042402 16 6 -0.002454927 -0.000043827 0.001494191 17 1 -0.000317433 0.000006996 0.000206774 18 6 -0.001398471 0.000004558 0.000681952 19 1 0.000010544 -0.000013706 0.000105212 20 1 -0.000114655 0.000004221 -0.000073717 21 6 -0.001398236 -0.000004570 0.000681786 22 1 0.000010571 0.000013707 0.000105191 23 1 -0.000114627 -0.000004230 -0.000073735 ------------------------------------------------------------------- Cartesian Forces: Max 0.002831730 RMS 0.000958463 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 = 0.000000128 at pt 45 Maximum DWI gradient std dev = 0.003777565 at pt 71 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.93026 # 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 8 0 1.801815 -1.167105 -0.275556 2 6 0 0.908178 0.672820 -1.239041 3 1 0 0.405800 1.450908 -1.769219 4 6 0 0.908114 -0.672619 -1.239161 5 1 0 0.405657 -1.450564 -1.769475 6 8 0 1.801923 1.167048 -0.275343 7 6 0 2.410023 -0.000113 0.351726 8 1 0 2.143889 -0.000198 1.416185 9 1 0 3.481402 -0.000141 0.113394 10 6 0 -0.687152 0.730876 1.461945 11 1 0 -0.101250 1.226624 2.232761 12 6 0 -1.350966 1.420681 0.521773 13 1 0 -1.323981 2.508289 0.482750 14 6 0 -0.687240 -0.731144 1.461819 15 1 0 -0.101393 -1.227095 2.232546 16 6 0 -1.351141 -1.420707 0.521531 17 1 0 -1.324290 -2.508311 0.482322 18 6 0 -2.196817 0.771810 -0.534190 19 1 0 -1.883091 1.141392 -1.531481 20 1 0 -3.240819 1.131259 -0.403928 21 6 0 -2.196918 -0.771551 -0.534317 22 1 0 -1.883249 -1.141011 -1.531671 23 1 0 -3.240965 -1.130885 -0.404103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.261020 0.000000 3 H 3.321728 1.067190 0.000000 4 C 1.404192 1.345438 2.245584 0.000000 5 H 2.064316 2.245583 2.901472 1.067190 0.000000 6 O 2.334153 1.404192 2.064315 2.261021 3.321729 7 C 1.457830 2.288867 3.258953 2.288868 3.258954 8 H 2.083428 3.005022 3.908127 3.005021 3.908125 9 H 2.081850 2.983863 3.887043 2.983864 3.887046 10 C 3.579971 3.137479 3.486174 3.436662 4.049072 11 H 3.955154 3.657738 4.040203 4.084137 4.841712 12 C 4.156007 2.960320 2.887176 3.547708 4.071805 13 H 4.884070 3.363933 3.030109 4.250340 4.872030 14 C 3.066582 3.436730 4.049159 3.137494 3.486151 15 H 3.149027 4.084216 4.841804 3.657772 4.040199 16 C 3.262023 3.547815 4.071922 2.960390 2.887203 17 H 3.485074 4.250481 4.872172 3.364059 3.030204 18 C 4.451442 3.185531 2.959744 3.496277 3.638372 19 H 4.526040 2.845393 2.321926 3.341692 3.466013 20 H 5.543204 4.256965 3.906920 4.600568 4.671971 21 C 4.026572 3.496350 3.638468 3.185564 2.959742 22 H 3.893353 3.341808 3.466154 2.845463 2.321953 23 H 5.044548 4.600637 4.672055 4.257016 3.906954 6 7 8 9 10 6 O 0.000000 7 C 1.457830 0.000000 8 H 2.083428 1.097224 0.000000 9 H 2.081850 1.097568 1.867138 0.000000 10 C 3.066579 3.370374 2.924270 4.441826 0.000000 11 H 3.148999 3.368927 2.685617 4.339592 1.087752 12 C 3.261967 4.024004 3.877226 5.053443 1.341791 13 H 3.484954 4.500226 4.380631 5.433263 2.126868 14 C 3.580055 3.370422 2.924321 4.441867 1.462020 15 H 3.955255 3.369003 2.685705 4.339659 2.184168 16 C 4.156116 4.024087 3.877304 5.053519 2.440199 17 H 4.884212 4.500355 4.380753 5.433387 3.443536 18 C 4.026554 4.754334 4.820964 5.766927 2.503062 19 H 3.893310 4.824969 5.119427 5.725949 3.249522 20 H 5.044507 5.812317 5.795523 6.836369 3.187947 21 C 4.451512 4.754376 4.821001 5.766968 2.919203 22 H 4.526145 4.825040 5.119487 5.726020 3.727781 23 H 5.543266 5.812365 5.795564 6.836417 3.670184 11 12 13 14 15 11 H 0.000000 12 C 2.127658 0.000000 13 H 2.490034 1.088642 0.000000 14 C 2.184168 2.440199 3.443536 0.000000 15 H 2.453719 3.391002 4.302278 1.087752 0.000000 16 C 3.391002 2.841388 3.929281 1.341791 2.127658 17 H 4.302278 3.929281 5.016600 2.126868 2.490035 18 C 3.500611 1.500519 2.193484 2.919203 4.005153 19 H 4.165542 2.139395 2.497627 3.727774 4.790833 20 H 4.100989 2.124201 2.521245 3.670194 4.729569 21 C 4.005153 2.576207 3.543133 2.503062 3.500611 22 H 4.790842 3.325993 4.205718 3.249525 4.165544 23 H 4.729557 3.307542 4.207722 3.187942 4.100986 16 17 18 19 20 16 C 0.000000 17 H 1.088642 0.000000 18 C 2.576208 3.543133 0.000000 19 H 3.325986 4.205710 1.108876 0.000000 20 H 3.307550 4.207730 1.111805 1.764909 0.000000 21 C 1.500519 2.193483 1.543361 2.179949 2.174262 22 H 2.139395 2.497621 2.179949 2.282404 2.877154 23 H 2.124201 2.521249 2.174262 2.877160 2.262145 21 22 23 21 C 0.000000 22 H 1.108876 0.000000 23 H 1.111805 1.764910 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): 1.8062126 0.9311803 0.8816269 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 371.6046373993 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000377 0.000000 0.000244 Rot= 1.000000 0.000000 0.000090 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.517777954826E-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=4.11D-04 Max=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.67D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.84D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.53D-08 Max=7.84D-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 8 0.002186818 0.000013145 -0.001142111 2 6 0.002535911 -0.000001314 -0.001662676 3 1 0.000251528 -0.000001373 -0.000175505 4 6 0.002535879 0.000001359 -0.001662654 5 1 0.000251529 0.000001382 -0.000175506 6 8 0.002187064 -0.000013201 -0.001142322 7 6 0.000470610 -0.000000078 0.000296813 8 1 -0.000126574 0.000000015 -0.000045224 9 1 0.000048446 -0.000000030 0.000200242 10 6 -0.001255481 0.000006787 0.000591078 11 1 -0.000099778 -0.000001007 0.000046078 12 6 -0.002134729 0.000028923 0.001270681 13 1 -0.000264373 -0.000006155 0.000169153 14 6 -0.001255265 -0.000006714 0.000590942 15 1 -0.000099746 0.000001014 0.000046058 16 6 -0.002134311 -0.000028884 0.001270405 17 1 -0.000264308 0.000006152 0.000169114 18 6 -0.001301974 0.000003432 0.000635435 19 1 -0.000008371 -0.000010874 0.000091697 20 1 -0.000106391 0.000003560 -0.000049328 21 6 -0.001301770 -0.000003444 0.000635292 22 1 -0.000008348 0.000010877 0.000091680 23 1 -0.000106367 -0.000003570 -0.000049342 ------------------------------------------------------------------- Cartesian Forces: Max 0.002535911 RMS 0.000866276 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 = 0.000000115 at pt 45 Maximum DWI gradient std dev = 0.003863935 at pt 36 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 6.18811 # 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 8 0 1.810731 -1.167101 -0.280239 2 6 0 0.921687 0.672810 -1.247869 3 1 0 0.421569 1.450842 -1.780235 4 6 0 0.921622 -0.672609 -1.247989 5 1 0 0.421426 -1.450497 -1.780491 6 8 0 1.810840 1.167045 -0.280028 7 6 0 2.412596 -0.000114 0.353255 8 1 0 2.135423 -0.000197 1.414977 9 1 0 3.486304 -0.000143 0.125898 10 6 0 -0.694107 0.730882 1.465291 11 1 0 -0.107969 1.226567 2.235972 12 6 0 -1.362198 1.420796 0.528372 13 1 0 -1.340166 2.508650 0.492947 14 6 0 -0.694194 -0.731149 1.465164 15 1 0 -0.108111 -1.227038 2.235757 16 6 0 -1.362371 -1.420821 0.528129 17 1 0 -1.340471 -2.508671 0.492517 18 6 0 -2.203862 0.771790 -0.530720 19 1 0 -1.883935 1.140901 -1.526331 20 1 0 -3.248342 1.131646 -0.406487 21 6 0 -2.203962 -0.771532 -0.530847 22 1 0 -1.884092 -1.140520 -1.526522 23 1 0 -3.248487 -1.131273 -0.406663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.260969 0.000000 3 H 3.321654 1.067176 0.000000 4 C 1.404128 1.345419 2.245525 0.000000 5 H 2.064276 2.245525 2.901340 1.067176 0.000000 6 O 2.334146 1.404129 2.064276 2.260969 3.321654 7 C 1.457881 2.288937 3.259025 2.288937 3.259025 8 H 2.083471 3.002806 3.905406 3.002805 3.905403 9 H 2.081895 2.986196 3.889898 2.986197 3.889901 10 C 3.594917 3.158386 3.506639 3.455757 4.066686 11 H 3.967667 3.674777 4.057170 4.099380 4.855813 12 C 4.173552 2.988418 2.917600 3.571223 4.093469 13 H 4.902766 3.393630 3.064315 4.273986 4.893524 14 C 3.084013 3.455824 4.066771 3.158400 3.506615 15 H 3.164772 4.099458 4.855902 3.674810 4.057165 16 C 3.284267 3.571328 4.093585 2.988485 2.917625 17 H 3.510988 4.274123 4.893663 3.393752 3.064405 18 C 4.465311 3.208295 2.985848 3.517019 3.659594 19 H 4.531023 2.858000 2.340059 3.352229 3.477733 20 H 5.558273 4.278737 3.931579 4.620829 4.692819 21 C 4.041910 3.517091 3.659690 3.208326 2.985845 22 H 3.899441 3.352344 3.477872 2.858068 2.340085 23 H 5.060924 4.620897 4.692902 4.278786 3.931611 6 7 8 9 10 6 O 0.000000 7 C 1.457881 0.000000 8 H 2.083471 1.097306 0.000000 9 H 2.081895 1.097516 1.867246 0.000000 10 C 3.084012 3.379731 2.922883 4.450192 0.000000 11 H 3.164747 3.376777 2.685478 4.344656 1.087755 12 C 3.284214 4.037167 3.877969 5.068434 1.341695 13 H 3.510873 4.516263 4.384538 5.451934 2.126806 14 C 3.595000 3.379778 2.922933 4.450232 1.462031 15 H 3.967766 3.376850 2.685565 4.344720 2.184137 16 C 4.173659 4.037247 3.878045 5.068507 2.440221 17 H 4.902905 4.516389 4.384657 5.452054 3.443658 18 C 4.041894 4.763290 4.817790 5.779708 2.503017 19 H 3.899399 4.826483 5.109661 5.733351 3.245552 20 H 5.060885 5.822740 5.795147 6.849806 3.191909 21 C 4.465380 4.763332 4.817826 5.779748 2.919157 22 H 4.531128 4.826553 5.109722 5.733420 3.724131 23 H 5.558335 5.822787 5.795187 6.849853 3.673784 11 12 13 14 15 11 H 0.000000 12 C 2.127607 0.000000 13 H 2.490016 1.088653 0.000000 14 C 2.184138 2.440221 3.443658 0.000000 15 H 2.453605 3.391006 4.302407 1.087755 0.000000 16 C 3.391006 2.841618 3.929691 1.341695 2.127608 17 H 4.302407 3.929691 5.017321 2.126806 2.490017 18 C 3.500596 1.500427 2.193295 2.919157 4.005107 19 H 4.161288 2.138307 2.498781 3.724124 4.786856 20 H 4.105306 2.124878 2.519177 3.673793 4.733486 21 C 4.005106 2.576201 3.543147 2.503017 3.500596 22 H 4.786865 3.324951 4.206013 3.245556 4.161290 23 H 4.733475 3.308388 4.207140 3.191904 4.105303 16 17 18 19 20 16 C 0.000000 17 H 1.088653 0.000000 18 C 2.576202 3.543146 0.000000 19 H 3.324944 4.206005 1.108981 0.000000 20 H 3.308396 4.207148 1.111696 1.765147 0.000000 21 C 1.500427 2.193295 1.543322 2.179634 2.174461 22 H 2.138306 2.498776 2.179634 2.281420 2.877220 23 H 2.124878 2.519181 2.174461 2.877227 2.262920 21 22 23 21 C 0.000000 22 H 1.108981 0.000000 23 H 1.111696 1.765147 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): 1.8020721 0.9231302 0.8753533 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 371.0751011772 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000395 0.000000 0.000256 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) = -0.522983354279E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.09D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.63D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.41D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.31D-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 8 0.002038820 0.000013314 -0.001063032 2 6 0.002271970 -0.000001079 -0.001461066 3 1 0.000225674 -0.000001449 -0.000154768 4 6 0.002271935 0.000001115 -0.001461044 5 1 0.000225674 0.000001457 -0.000154768 6 8 0.002039021 -0.000013362 -0.001063198 7 6 0.000445262 -0.000000068 0.000246472 8 1 -0.000113409 0.000000014 -0.000049216 9 1 0.000039814 -0.000000026 0.000181948 10 6 -0.001217469 0.000003818 0.000585127 11 1 -0.000100211 -0.000000944 0.000048212 12 6 -0.001858091 0.000018990 0.001081236 13 1 -0.000220002 -0.000004874 0.000137880 14 6 -0.001217280 -0.000003751 0.000585010 15 1 -0.000100183 0.000000951 0.000048194 16 6 -0.001857722 -0.000018958 0.001080995 17 1 -0.000219944 0.000004871 0.000137845 18 6 -0.001206211 0.000002437 0.000588063 19 1 -0.000022227 -0.000008521 0.000079553 20 1 -0.000098598 0.000002997 -0.000030457 21 6 -0.001206036 -0.000002449 0.000587942 22 1 -0.000022209 0.000008525 0.000079538 23 1 -0.000098577 -0.000003007 -0.000030468 ------------------------------------------------------------------- Cartesian Forces: Max 0.002271970 RMS 0.000783092 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 = 0.000000103 at pt 45 Maximum DWI gradient std dev = 0.004067449 at pt 36 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 6.44597 # OF POINTS ALONG THE PATH = 45 # 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 8 0 1.819930 -1.167097 -0.285066 2 6 0 0.935140 0.672803 -1.256499 3 1 0 0.437283 1.450774 -1.791050 4 6 0 0.935075 -0.672602 -1.256619 5 1 0 0.437140 -1.450429 -1.791306 6 8 0 1.820040 1.167040 -0.284855 7 6 0 2.415314 -0.000114 0.354641 8 1 0 2.126998 -0.000197 1.413480 9 1 0 3.491257 -0.000145 0.138402 10 6 0 -0.701569 0.730883 1.468931 11 1 0 -0.115404 1.226506 2.239636 12 6 0 -1.373069 1.420875 0.534626 13 1 0 -1.355154 2.508908 0.502196 14 6 0 -0.701654 -0.731150 1.468804 15 1 0 -0.115544 -1.226975 2.239419 16 6 0 -1.373240 -1.420900 0.534381 17 1 0 -1.355455 -2.508930 0.501762 18 6 0 -2.211102 0.771773 -0.527165 19 1 0 -1.885779 1.140464 -1.521286 20 1 0 -3.255961 1.131991 -0.408134 21 6 0 -2.211200 -0.771515 -0.527293 22 1 0 -1.885935 -1.140083 -1.521479 23 1 0 -3.256105 -1.131619 -0.408311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.260922 0.000000 3 H 3.321588 1.067166 0.000000 4 C 1.404069 1.345405 2.245470 0.000000 5 H 2.064254 2.245470 2.901202 1.067166 0.000000 6 O 2.334137 1.404069 2.064254 2.260923 3.321588 7 C 1.457929 2.288997 3.259090 2.288997 3.259091 8 H 2.083508 3.000374 3.902494 3.000373 3.902492 9 H 2.081931 2.988703 3.892905 2.988704 3.892907 10 C 3.610650 3.179648 3.527421 3.475198 4.084596 11 H 3.981077 3.692315 4.074578 4.115084 4.870295 12 C 4.191031 3.015886 2.947378 3.594264 4.114754 13 H 4.920767 3.421949 3.097007 4.296578 4.914144 14 C 3.102337 3.475264 4.084680 3.179661 3.527397 15 H 3.181614 4.115160 4.870384 3.692346 4.074572 16 C 3.306395 3.594366 4.114867 3.015950 2.947401 17 H 3.535913 4.296712 4.914280 3.422066 3.097093 18 C 4.479626 3.231185 3.012040 3.537902 3.680953 19 H 4.537109 2.871655 2.359170 3.363700 3.490213 20 H 5.573655 4.300687 3.956530 4.641258 4.713922 21 C 4.057730 3.537973 3.681048 3.231215 3.012036 22 H 3.906774 3.363812 3.490351 2.871722 2.359194 23 H 5.077655 4.641325 4.714004 4.300735 3.956561 6 7 8 9 10 6 O 0.000000 7 C 1.457929 0.000000 8 H 2.083508 1.097391 0.000000 9 H 2.081931 1.097458 1.867359 0.000000 10 C 3.102339 3.389831 2.922044 4.459204 0.000000 11 H 3.181593 3.385607 2.686205 4.350617 1.087757 12 C 3.306346 4.050117 3.878440 5.083106 1.341614 13 H 3.535804 4.531378 4.387645 5.469497 2.126764 14 C 3.610732 3.389876 2.922093 4.459243 1.462033 15 H 3.981175 3.385678 2.686290 4.350678 2.184099 16 C 4.191136 4.050195 3.878515 5.083176 2.440225 17 H 4.920903 4.531500 4.387761 5.469611 3.443744 18 C 4.057715 4.772537 4.814681 5.792731 2.502951 19 H 3.906733 4.829019 5.100622 5.741783 3.242146 20 H 5.077619 5.833254 5.794513 6.863337 3.195181 21 C 4.479695 4.772578 4.814717 5.792770 2.919092 22 H 4.537213 4.829088 5.100682 5.741852 3.720993 23 H 5.573717 5.833300 5.794552 6.863383 3.676766 11 12 13 14 15 11 H 0.000000 12 C 2.127571 0.000000 13 H 2.490027 1.088664 0.000000 14 C 2.184099 2.440225 3.443744 0.000000 15 H 2.453481 3.390988 4.302488 1.087757 0.000000 16 C 3.390988 2.841774 3.929981 1.341614 2.127572 17 H 4.302489 3.929981 5.017838 2.126764 2.490028 18 C 3.500560 1.500343 2.193141 2.919093 4.005040 19 H 4.157664 2.137353 2.499736 3.720985 4.783452 20 H 4.108859 2.125449 2.517473 3.676775 4.736717 21 C 4.005040 2.576181 3.543139 2.502951 3.500560 22 H 4.783462 3.324019 4.206200 3.242150 4.157666 23 H 4.736705 3.309105 4.206670 3.195176 4.108855 16 17 18 19 20 16 C 0.000000 17 H 1.088664 0.000000 18 C 2.576181 3.543139 0.000000 19 H 3.324011 4.206192 1.109074 0.000000 20 H 3.309113 4.206678 1.111601 1.765384 0.000000 21 C 1.500343 2.193141 1.543288 2.179355 2.174640 22 H 2.137352 2.499731 2.179355 2.280547 2.877296 23 H 2.125448 2.517477 2.174640 2.877303 2.263610 21 22 23 21 C 0.000000 22 H 1.109074 0.000000 23 H 1.111601 1.765384 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): 1.7980495 0.9150668 0.8690192 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 370.5439540913 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000409 0.000000 0.000263 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.527666847662E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-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=7.38D-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 8 0.001886837 0.000013628 -0.000978978 2 6 0.002036172 -0.000000907 -0.001286237 3 1 0.000202241 -0.000001471 -0.000136399 4 6 0.002036137 0.000000937 -0.001286216 5 1 0.000202240 0.000001476 -0.000136398 6 8 0.001887001 -0.000013672 -0.000979107 7 6 0.000424799 -0.000000058 0.000197331 8 1 -0.000099257 0.000000012 -0.000051809 9 1 0.000032578 -0.000000023 0.000162788 10 6 -0.001167056 0.000001718 0.000571008 11 1 -0.000098664 -0.000000885 0.000048944 12 6 -0.001621088 0.000012512 0.000922571 13 1 -0.000183504 -0.000003575 0.000112406 14 6 -0.001166889 -0.000001657 0.000570905 15 1 -0.000098640 0.000000891 0.000048928 16 6 -0.001620761 -0.000012483 0.000922361 17 1 -0.000183452 0.000003572 0.000112376 18 6 -0.001111702 0.000001639 0.000540388 19 1 -0.000031665 -0.000006616 0.000068885 20 1 -0.000091070 0.000002503 -0.000016448 21 6 -0.001111553 -0.000001649 0.000540287 22 1 -0.000031651 0.000006620 0.000068871 23 1 -0.000091052 -0.000002513 -0.000016455 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036172 RMS 0.000707630 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 = 0.000000093 at pt 45 Maximum DWI gradient std dev = 0.004356577 at pt 36 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 6.70383 # 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 8 0 1.829351 -1.167091 -0.289988 2 6 0 0.948537 0.672798 -1.264949 3 1 0 0.452925 1.450704 -1.801662 4 6 0 0.948472 -0.672597 -1.265069 5 1 0 0.452782 -1.450358 -1.801918 6 8 0 1.829462 1.167034 -0.289777 7 6 0 2.418206 -0.000115 0.355848 8 1 0 2.118796 -0.000196 1.411693 9 1 0 3.496259 -0.000147 0.150717 10 6 0 -0.709481 0.730882 1.472839 11 1 0 -0.123475 1.226440 2.243707 12 6 0 -1.383620 1.420927 0.540573 13 1 0 -1.369078 2.509092 0.510598 14 6 0 -0.709566 -0.731149 1.472711 15 1 0 -0.123612 -1.226909 2.243489 16 6 0 -1.383789 -1.420952 0.540327 17 1 0 -1.369376 -2.509114 0.510162 18 6 0 -2.218499 0.771758 -0.523551 19 1 0 -1.888488 1.140079 -1.516355 20 1 0 -3.263663 1.132297 -0.408998 21 6 0 -2.218597 -0.771500 -0.523679 22 1 0 -1.888643 -1.139697 -1.516549 23 1 0 -3.263806 -1.131925 -0.409175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.260879 0.000000 3 H 3.321529 1.067159 0.000000 4 C 1.404014 1.345395 2.245418 0.000000 5 H 2.064247 2.245418 2.901062 1.067159 0.000000 6 O 2.334125 1.404015 2.064247 2.260880 3.321529 7 C 1.457973 2.289043 3.259148 2.289043 3.259148 8 H 2.083541 2.997806 3.899472 2.997805 3.899471 9 H 2.081961 2.991296 3.895976 2.991297 3.895978 10 C 3.627055 3.201231 3.548477 3.494953 4.102767 11 H 3.995263 3.710309 4.092376 4.131213 4.885121 12 C 4.208426 3.042788 2.976550 3.616882 4.135688 13 H 4.938138 3.449041 3.128326 4.318237 4.933979 14 C 3.121418 3.495018 4.102850 3.201242 3.548451 15 H 3.199398 4.131286 4.885207 3.710338 4.092369 16 C 3.328384 3.616981 4.135799 3.042849 2.976570 17 H 3.559932 4.318368 4.934112 3.449153 3.128408 18 C 4.494305 3.254163 3.038263 3.558892 3.702400 19 H 4.544154 2.886220 2.379097 3.375985 3.503349 20 H 5.589288 4.322779 3.981699 4.661822 4.735219 21 C 4.073940 3.558962 3.702493 3.254192 3.038257 22 H 3.915186 3.376097 3.503485 2.886286 2.379121 23 H 5.094673 4.661889 4.735301 4.322825 3.981728 6 7 8 9 10 6 O 0.000000 7 C 1.457973 0.000000 8 H 2.083541 1.097477 0.000000 9 H 2.081961 1.097396 1.867476 0.000000 10 C 3.121422 3.400655 2.921878 4.468855 0.000000 11 H 3.199380 3.395378 2.687873 4.357476 1.087759 12 C 3.328339 4.062925 3.878835 5.097516 1.341546 13 H 3.559828 4.545722 4.390190 5.486101 2.126736 14 C 3.627137 3.400698 2.921925 4.468892 1.462031 15 H 3.995359 3.395446 2.687956 4.357535 2.184053 16 C 4.208530 4.063001 3.878909 5.097583 2.440217 17 H 4.938271 4.545840 4.390304 5.486212 3.443803 18 C 4.073926 4.782066 4.811779 5.805940 2.502874 19 H 3.915146 4.832473 5.092349 5.751065 3.239256 20 H 5.094639 5.843884 5.793818 6.876937 3.197857 21 C 4.494374 4.782106 4.811814 5.805977 2.919018 22 H 4.544257 4.832542 5.092409 5.751132 3.718323 23 H 5.589351 5.843929 5.793857 6.876982 3.679212 11 12 13 14 15 11 H 0.000000 12 C 2.127548 0.000000 13 H 2.490059 1.088675 0.000000 14 C 2.184054 2.440217 3.443803 0.000000 15 H 2.453348 3.390955 4.302534 1.087759 0.000000 16 C 3.390955 2.841879 3.930184 1.341546 2.127548 17 H 4.302535 3.930184 5.018206 2.126736 2.490060 18 C 3.500511 1.500267 2.193013 2.919018 4.004963 19 H 4.154612 2.136521 2.500504 3.718315 4.780570 20 H 4.111751 2.125924 2.516083 3.679222 4.739353 21 C 4.004963 2.576151 3.543119 2.502873 3.500511 22 H 4.780580 3.323190 4.206297 3.239260 4.154615 23 H 4.739341 3.309709 4.206302 3.197852 4.111747 16 17 18 19 20 16 C 0.000000 17 H 1.088675 0.000000 18 C 2.576151 3.543119 0.000000 19 H 3.323182 4.206288 1.109157 0.000000 20 H 3.309717 4.206311 1.111521 1.765618 0.000000 21 C 1.500267 2.193013 1.543258 2.179108 2.174801 22 H 2.136520 2.500499 2.179108 2.279776 2.877378 23 H 2.125924 2.516087 2.174801 2.877386 2.264222 21 22 23 21 C 0.000000 22 H 1.109157 0.000000 23 H 1.111521 1.765619 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): 1.7941387 0.9070085 0.8626405 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 370.0120259150 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000419 0.000000 0.000267 Rot= 1.000000 0.000000 0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.531881821867E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-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=7.17D-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 8 0.001733736 0.000013841 -0.000892852 2 6 0.001825052 -0.000000778 -0.001134128 3 1 0.000181125 -0.000001458 -0.000120209 4 6 0.001825021 0.000000802 -0.001134110 5 1 0.000181123 0.000001462 -0.000120208 6 8 0.001733869 -0.000013879 -0.000892953 7 6 0.000407903 -0.000000050 0.000150680 8 1 -0.000084771 0.000000011 -0.000052957 9 1 0.000026792 -0.000000019 0.000143405 10 6 -0.001106776 0.000000352 0.000549533 11 1 -0.000095496 -0.000000826 0.000048453 12 6 -0.001418890 0.000008333 0.000790678 13 1 -0.000153845 -0.000002475 0.000092003 14 6 -0.001106627 -0.000000298 0.000549441 15 1 -0.000095474 0.000000832 0.000048440 16 6 -0.001418599 -0.000008309 0.000790494 17 1 -0.000153800 0.000002474 0.000091976 18 6 -0.001019137 0.000001062 0.000493082 19 1 -0.000037401 -0.000005113 0.000059673 20 1 -0.000083710 0.000002074 -0.000006548 21 6 -0.001019012 -0.000001071 0.000493001 22 1 -0.000037390 0.000005117 0.000059661 23 1 -0.000083695 -0.000002083 -0.000006553 ------------------------------------------------------------------- Cartesian Forces: Max 0.001825052 RMS 0.000638836 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 = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.004678482 at pt 36 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 6.96170 # 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 8 0 1.838937 -1.167082 -0.294961 2 6 0 0.961882 0.672795 -1.273237 3 1 0 0.468492 1.450633 -1.812082 4 6 0 0.961817 -0.672593 -1.273356 5 1 0 0.468349 -1.450287 -1.812338 6 8 0 1.839048 1.167025 -0.294751 7 6 0 2.421301 -0.000115 0.356842 8 1 0 2.110988 -0.000195 1.409624 9 1 0 3.501317 -0.000149 0.162667 10 6 0 -0.717787 0.730879 1.476982 11 1 0 -0.132097 1.226369 2.248135 12 6 0 -1.393900 1.420961 0.546258 13 1 0 -1.382102 2.509223 0.518277 14 6 0 -0.717870 -0.731145 1.476853 15 1 0 -0.132232 -1.226838 2.247916 16 6 0 -1.394067 -1.420986 0.546010 17 1 0 -1.382395 -2.509245 0.517839 18 6 0 -2.226020 0.771745 -0.519900 19 1 0 -1.891914 1.139738 -1.511538 20 1 0 -3.271431 1.132567 -0.409222 21 6 0 -2.226116 -0.771487 -0.520029 22 1 0 -1.892069 -1.139356 -1.511732 23 1 0 -3.271572 -1.132196 -0.409399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.260840 0.000000 3 H 3.321476 1.067155 0.000000 4 C 1.403964 1.345388 2.245369 0.000000 5 H 2.064255 2.245369 2.900920 1.067155 0.000000 6 O 2.334107 1.403965 2.064255 2.260840 3.321477 7 C 1.458015 2.289076 3.259196 2.289076 3.259197 8 H 2.083566 2.995180 3.896419 2.995179 3.896418 9 H 2.081986 2.993894 3.899029 2.993895 3.899031 10 C 3.644019 3.223099 3.569768 3.514991 4.121168 11 H 4.010103 3.728712 4.110519 4.147723 4.900252 12 C 4.225737 3.069205 3.005187 3.639144 4.156322 13 H 4.954964 3.475090 3.158462 4.339108 4.953146 14 C 3.141119 3.515055 4.121250 3.223109 3.569742 15 H 3.217966 4.147796 4.900337 3.728738 4.110510 16 C 3.350226 3.639241 4.156431 3.069263 3.005205 17 H 3.583158 4.339235 4.953276 3.475198 3.158539 18 C 4.509270 3.277198 3.064477 3.579960 3.723902 19 H 4.552003 2.901548 2.399688 3.388961 3.517038 20 H 5.605114 4.344980 4.007020 4.682491 4.756661 21 C 4.090454 3.580029 3.723994 3.277225 3.064470 22 H 3.924500 3.389072 3.517172 2.901612 2.399711 23 H 5.111910 4.682557 4.756743 4.345025 4.007048 6 7 8 9 10 6 O 0.000000 7 C 1.458015 0.000000 8 H 2.083567 1.097564 0.000000 9 H 2.081986 1.097332 1.867597 0.000000 10 C 3.141125 3.412176 2.922494 4.479137 0.000000 11 H 3.217950 3.406038 2.690537 4.365229 1.087760 12 C 3.350184 4.075672 3.879346 5.111737 1.341488 13 H 3.583060 4.559465 4.392420 5.501926 2.126720 14 C 3.644100 3.412218 2.922541 4.479172 1.462024 15 H 4.010197 3.406104 2.690618 4.365285 2.184003 16 C 4.225839 4.075745 3.879418 5.111802 2.440202 17 H 4.955094 4.559579 4.392532 5.502032 3.443844 18 C 4.090442 4.791872 4.809219 5.819287 2.502793 19 H 3.924461 4.836728 5.084866 5.761011 3.236818 20 H 5.111878 5.854659 5.793254 6.890590 3.200034 21 C 4.509339 4.791911 4.809254 5.819324 2.918940 22 H 4.552106 4.836796 5.084926 5.761078 3.716063 23 H 5.605176 5.854703 5.793292 6.890633 3.681209 11 12 13 14 15 11 H 0.000000 12 C 2.127534 0.000000 13 H 2.490108 1.088686 0.000000 14 C 2.184003 2.440202 3.443844 0.000000 15 H 2.453208 3.390912 4.302555 1.087760 0.000000 16 C 3.390912 2.841946 3.930325 1.341488 2.127534 17 H 4.302556 3.930325 5.018468 2.126720 2.490109 18 C 3.500459 1.500198 2.192906 2.918941 4.004882 19 H 4.152060 2.135796 2.501109 3.716055 4.778144 20 H 4.114094 2.126320 2.514956 3.681219 4.741492 21 C 4.004882 2.576116 3.543091 2.502792 3.500459 22 H 4.778154 3.322456 4.206321 3.236822 4.152063 23 H 4.741479 3.310218 4.206021 3.200029 4.114090 16 17 18 19 20 16 C 0.000000 17 H 1.088686 0.000000 18 C 2.576116 3.543091 0.000000 19 H 3.322448 4.206311 1.109230 0.000000 20 H 3.310226 4.206030 1.111453 1.765848 0.000000 21 C 1.500198 2.192906 1.543232 2.178890 2.174944 22 H 2.135796 2.501103 2.178890 2.279094 2.877465 23 H 2.126319 2.514960 2.174944 2.877473 2.264763 21 22 23 21 C 0.000000 22 H 1.109230 0.000000 23 H 1.111453 1.765848 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): 1.7903344 0.8989704 0.8562304 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 369.4799907851 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000426 0.000000 0.000267 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.535673735556E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-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=7.77D-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 8 0.001582181 0.000013803 -0.000807191 2 6 0.001635537 -0.000000657 -0.001001233 3 1 0.000162155 -0.000001422 -0.000105962 4 6 0.001635510 0.000000676 -0.001001218 5 1 0.000162151 0.000001427 -0.000105960 6 8 0.001582286 -0.000013839 -0.000807269 7 6 0.000393228 -0.000000042 0.000107700 8 1 -0.000070538 0.000000011 -0.000052733 9 1 0.000022377 -0.000000017 0.000124392 10 6 -0.001039236 -0.000000457 0.000521985 11 1 -0.000091066 -0.000000768 0.000046961 12 6 -0.001246504 0.000005655 0.000681417 13 1 -0.000129938 -0.000001650 0.000075866 14 6 -0.001039102 0.000000505 0.000521904 15 1 -0.000091048 0.000000773 0.000046950 16 6 -0.001246246 -0.000005633 0.000681257 17 1 -0.000129898 0.000001648 0.000075843 18 6 -0.000929299 0.000000682 0.000446852 19 1 -0.000040172 -0.000003954 0.000051807 20 1 -0.000076516 0.000001703 0.000000026 21 6 -0.000929195 -0.000000690 0.000446786 22 1 -0.000040165 0.000003957 0.000051796 23 1 -0.000076504 -0.000001711 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635537 RMS 0.000575883 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 = 0.000000077 at pt 45 Maximum DWI gradient std dev = 0.004983255 at pt 36 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 7.21958 # 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 8 0 1.848636 -1.167071 -0.299949 2 6 0 0.975184 0.672793 -1.281382 3 1 0 0.483992 1.450562 -1.822328 4 6 0 0.975118 -0.672591 -1.281502 5 1 0 0.483848 -1.450216 -1.822584 6 8 0 1.848748 1.167013 -0.299740 7 6 0 2.424628 -0.000115 0.357599 8 1 0 2.103720 -0.000194 1.407289 9 1 0 3.506444 -0.000151 0.174105 10 6 0 -0.726429 0.730875 1.481327 11 1 0 -0.141188 1.226296 2.252866 12 6 0 -1.403965 1.420982 0.551728 13 1 0 -1.394394 2.509317 0.525363 14 6 0 -0.726511 -0.731140 1.481198 15 1 0 -0.141321 -1.226764 2.252646 16 6 0 -1.404130 -1.421006 0.551479 17 1 0 -1.394683 -2.509339 0.524923 18 6 0 -2.233633 0.771733 -0.516231 19 1 0 -1.895913 1.139437 -1.506825 20 1 0 -3.279250 1.132806 -0.408947 21 6 0 -2.233729 -0.771475 -0.516360 22 1 0 -1.896067 -1.139054 -1.507021 23 1 0 -3.279389 -1.132436 -0.409124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.260802 0.000000 3 H 3.321429 1.067153 0.000000 4 C 1.403919 1.345384 2.245323 0.000000 5 H 2.064276 2.245323 2.900778 1.067153 0.000000 6 O 2.334084 1.403920 2.064275 2.260803 3.321429 7 C 1.458054 2.289094 3.259235 2.289094 3.259235 8 H 2.083586 2.992567 3.893409 2.992567 3.893408 9 H 2.082008 2.996427 3.901990 2.996427 3.901992 10 C 3.661434 3.245216 3.591268 3.535280 4.139777 11 H 4.025478 3.747474 4.128965 4.164573 4.915656 12 C 4.242969 3.095227 3.033380 3.661122 4.176718 13 H 4.971339 3.500293 3.187624 4.359345 4.971775 14 C 3.161314 3.535342 4.139858 3.245225 3.591241 15 H 3.237165 4.164644 4.915740 3.747499 4.128954 16 C 3.371928 3.661217 4.176825 3.095282 3.033396 17 H 3.605720 4.359469 4.971903 3.500396 3.187696 18 C 4.524451 3.300265 3.090660 3.601082 3.745439 19 H 4.560502 2.917495 2.420803 3.402504 3.531185 20 H 5.621079 4.367260 4.032444 4.703239 4.778209 21 C 4.107193 3.601151 3.745531 3.300291 3.090652 22 H 3.934540 3.402614 3.531318 2.917559 2.420825 23 H 5.129305 4.703305 4.778291 4.367303 4.032469 6 7 8 9 10 6 O 0.000000 7 C 1.458054 0.000000 8 H 2.083586 1.097648 0.000000 9 H 2.082008 1.097267 1.867720 0.000000 10 C 3.161321 3.424364 2.923984 4.490038 0.000000 11 H 3.237152 3.417533 2.694233 4.373858 1.087760 12 C 3.371889 4.088438 3.880152 5.125849 1.341439 13 H 3.605627 4.572781 4.394570 5.517157 2.126712 14 C 3.661514 3.424405 2.924030 4.490072 1.462015 15 H 4.025570 3.417597 2.694311 4.373912 2.183949 16 C 4.243069 4.088509 3.880222 5.125912 2.440182 17 H 4.971466 4.572891 4.394678 5.517259 3.443872 18 C 4.107182 4.801949 4.807122 5.832739 2.502713 19 H 3.934501 4.841666 5.078177 5.771451 3.234760 20 H 5.129274 5.865605 5.792993 6.904287 3.201809 21 C 4.524519 4.801988 4.807157 5.832775 2.918863 22 H 4.560604 4.841734 5.078237 5.771517 3.714150 23 H 5.621141 5.865648 5.793030 6.904329 3.682844 11 12 13 14 15 11 H 0.000000 12 C 2.127529 0.000000 13 H 2.490168 1.088697 0.000000 14 C 2.183949 2.440182 3.443872 0.000000 15 H 2.453061 3.390863 4.302558 1.087760 0.000000 16 C 3.390863 2.841988 3.930423 1.341439 2.127529 17 H 4.302558 3.930423 5.018656 2.126712 2.490169 18 C 3.500407 1.500136 2.192815 2.918864 4.004801 19 H 4.149926 2.135163 2.501576 3.714141 4.776099 20 H 4.115996 2.126648 2.514040 3.682855 4.743231 21 C 4.004801 2.576080 3.543059 2.502713 3.500407 22 H 4.776111 3.321806 4.206290 3.234765 4.149929 23 H 4.743218 3.310649 4.205810 3.201803 4.115992 16 17 18 19 20 16 C 0.000000 17 H 1.088697 0.000000 18 C 2.576080 3.543059 0.000000 19 H 3.321798 4.206280 1.109296 0.000000 20 H 3.310657 4.205820 1.111395 1.766070 0.000000 21 C 1.500136 2.192815 1.543208 2.178698 2.175072 22 H 2.135163 2.501571 2.178698 2.278491 2.877553 23 H 2.126648 2.514045 2.175072 2.877562 2.265242 21 22 23 21 C 0.000000 22 H 1.109296 0.000000 23 H 1.111395 1.766070 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): 1.7866319 0.8909637 0.8497997 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 368.9483726181 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000429 0.000000 0.000264 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.539081727303E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-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 8 0.001434539 0.000013453 -0.000724051 2 6 0.001464914 -0.000000542 -0.000884584 3 1 0.000145125 -0.000001375 -0.000093415 4 6 0.001464892 0.000000558 -0.000884572 5 1 0.000145122 0.000001378 -0.000093413 6 8 0.001434626 -0.000013484 -0.000724111 7 6 0.000379520 -0.000000036 0.000069312 8 1 -0.000057055 0.000000009 -0.000051301 9 1 0.000019162 -0.000000014 0.000106276 10 6 -0.000966959 -0.000000866 0.000489898 11 1 -0.000085727 -0.000000708 0.000044706 12 6 -0.001099062 0.000003930 0.000590766 13 1 -0.000110716 -0.000001083 0.000063195 14 6 -0.000966839 0.000000908 0.000489825 15 1 -0.000085710 0.000000712 0.000044695 16 6 -0.001098836 -0.000003910 0.000590625 17 1 -0.000110681 0.000001081 0.000063174 18 6 -0.000842983 0.000000462 0.000402358 19 1 -0.000040694 -0.000003076 0.000045121 20 1 -0.000069530 0.000001388 0.000004039 21 6 -0.000842898 -0.000000469 0.000402308 22 1 -0.000040690 0.000003079 0.000045112 23 1 -0.000069520 -0.000001394 0.000004039 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464914 RMS 0.000518134 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 = 0.000000071 at pt 45 Maximum DWI gradient std dev = 0.005236517 at pt 36 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 7.47746 # 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 8 0 1.858405 -1.167056 -0.304921 2 6 0 0.988452 0.672792 -1.289406 3 1 0 0.499438 1.450492 -1.832421 4 6 0 0.988386 -0.672590 -1.289525 5 1 0 0.499293 -1.450145 -1.832677 6 8 0 1.858517 1.166999 -0.304712 7 6 0 2.428208 -0.000116 0.358101 8 1 0 2.097112 -0.000194 1.404708 9 1 0 3.511657 -0.000152 0.184909 10 6 0 -0.735354 0.730869 1.485843 11 1 0 -0.150670 1.226220 2.257848 12 6 0 -1.413868 1.420994 0.557030 13 1 0 -1.406118 2.509386 0.531982 14 6 0 -0.735435 -0.731135 1.485712 15 1 0 -0.150802 -1.226688 2.257627 16 6 0 -1.414030 -1.421019 0.556780 17 1 0 -1.406403 -2.509407 0.531540 18 6 0 -2.241311 0.771723 -0.512561 19 1 0 -1.900348 1.139169 -1.502207 20 1 0 -3.287104 1.133020 -0.408303 21 6 0 -2.241406 -0.771465 -0.512691 22 1 0 -1.900501 -1.138786 -1.502403 23 1 0 -3.287242 -1.132650 -0.408481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.260768 0.000000 3 H 3.321386 1.067154 0.000000 4 C 1.403878 1.345382 2.245280 0.000000 5 H 2.064307 2.245280 2.900637 1.067154 0.000000 6 O 2.334055 1.403879 2.064306 2.260768 3.321387 7 C 1.458089 2.289100 3.259264 2.289100 3.259265 8 H 2.083599 2.990032 3.890509 2.990031 3.890508 9 H 2.082028 2.998837 3.904799 2.998837 3.904800 10 C 3.679204 3.267550 3.612955 3.555790 4.158576 11 H 4.041280 3.766549 4.147679 4.181721 4.931307 12 C 4.260133 3.120940 3.061222 3.682891 4.196943 13 H 4.987358 3.524839 3.216022 4.379099 4.989999 14 C 3.181887 3.555851 4.158656 3.267557 3.612927 15 H 3.256857 4.181789 4.931389 3.766571 4.147667 16 C 3.393502 3.682983 4.197048 3.120992 3.061236 17 H 3.627746 4.379219 4.990124 3.524938 3.216090 18 C 4.539785 3.323348 3.116803 3.622245 3.767004 19 H 4.569506 2.933931 2.442321 3.416502 3.545707 20 H 5.637135 4.389593 4.057930 4.724044 4.799832 21 C 4.124089 3.622312 3.767095 3.323373 3.116794 22 H 3.945141 3.416611 3.545840 2.933994 2.442343 23 H 5.146804 4.724109 4.799914 4.389635 4.057954 6 7 8 9 10 6 O 0.000000 7 C 1.458089 0.000000 8 H 2.083599 1.097730 0.000000 9 H 2.082028 1.097204 1.867845 0.000000 10 C 3.181896 3.437188 2.926415 4.501546 0.000000 11 H 3.256848 3.429803 2.698975 4.383344 1.087760 12 C 3.393467 4.101301 3.881406 5.139934 1.341397 13 H 3.627658 4.585835 4.396847 5.531975 2.126710 14 C 3.679283 3.437227 2.926459 4.501579 1.462004 15 H 4.041371 3.429864 2.699051 4.383395 2.183892 16 C 4.260231 4.101369 3.881475 5.139994 2.440160 17 H 4.987482 4.585942 4.396953 5.532072 3.443892 18 C 4.124080 4.812296 4.805590 5.846272 2.502637 19 H 3.945102 4.847175 5.072277 5.782232 3.233011 20 H 5.146776 5.876747 5.793183 6.918029 3.203270 21 C 4.539853 4.812333 4.805624 5.846307 2.918790 22 H 4.569609 4.847243 5.072337 5.782297 3.712518 23 H 5.637197 5.876789 5.793219 6.918070 3.684196 11 12 13 14 15 11 H 0.000000 12 C 2.127531 0.000000 13 H 2.490236 1.088708 0.000000 14 C 2.183892 2.440160 3.443892 0.000000 15 H 2.452908 3.390809 4.302547 1.087760 0.000000 16 C 3.390809 2.842013 3.930491 1.341397 2.127531 17 H 4.302548 3.930491 5.018793 2.126710 2.490237 18 C 3.500359 1.500080 2.192736 2.918791 4.004724 19 H 4.148128 2.134606 2.501936 3.712509 4.774363 20 H 4.117556 2.126925 2.513290 3.684207 4.744659 21 C 4.004724 2.576043 3.543025 2.502637 3.500359 22 H 4.774375 3.321227 4.206222 3.233016 4.148132 23 H 4.744646 3.311018 4.205654 3.203264 4.117551 16 17 18 19 20 16 C 0.000000 17 H 1.088708 0.000000 18 C 2.576043 3.543025 0.000000 19 H 3.321219 4.206211 1.109357 0.000000 20 H 3.311027 4.205664 1.111345 1.766283 0.000000 21 C 1.500080 2.192736 1.543187 2.178528 2.175187 22 H 2.134607 2.501931 2.178528 2.277955 2.877642 23 H 2.126925 2.513295 2.175187 2.877651 2.265670 21 22 23 21 C 0.000000 22 H 1.109357 0.000000 23 H 1.111345 1.766283 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): 1.7830269 0.8829973 0.8433568 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 368.4175754616 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000428 0.000000 0.000258 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.542140050280E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-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 8 0.001292813 0.000012800 -0.000645016 2 6 0.001310839 -0.000000430 -0.000781698 3 1 0.000129823 -0.000001324 -0.000082339 4 6 0.001310818 0.000000443 -0.000781690 5 1 0.000129821 0.000001327 -0.000082337 6 8 0.001292880 -0.000012830 -0.000645062 7 6 0.000365694 -0.000000031 0.000036167 8 1 -0.000044712 0.000000008 -0.000048895 9 1 0.000016913 -0.000000012 0.000089476 10 6 -0.000892257 -0.000001018 0.000454846 11 1 -0.000079795 -0.000000648 0.000041916 12 6 -0.000972081 0.000002812 0.000515036 13 1 -0.000095192 -0.000000720 0.000053239 14 6 -0.000892150 0.000001054 0.000454781 15 1 -0.000079779 0.000000652 0.000041906 16 6 -0.000971879 -0.000002795 0.000514912 17 1 -0.000095160 0.000000719 0.000053220 18 6 -0.000760895 0.000000361 0.000360169 19 1 -0.000039622 -0.000002421 0.000039437 20 1 -0.000062818 0.000001121 0.000006186 21 6 -0.000760829 -0.000000366 0.000360130 22 1 -0.000039621 0.000002422 0.000039429 23 1 -0.000062810 -0.000001126 0.000006188 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310839 RMS 0.000465104 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 = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.005422153 at pt 71 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 7.73535 # 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 8 0 1.868207 -1.167041 -0.309854 2 6 0 1.001696 0.672792 -1.297323 3 1 0 0.514845 1.450423 -1.842384 4 6 0 1.001630 -0.672590 -1.297443 5 1 0 0.514701 -1.450076 -1.842640 6 8 0 1.868320 1.166983 -0.309645 7 6 0 2.432056 -0.000116 0.358340 8 1 0 2.091254 -0.000193 1.401909 9 1 0 3.516972 -0.000154 0.194994 10 6 0 -0.744516 0.730864 1.490497 11 1 0 -0.160475 1.226143 2.263034 12 6 0 -1.423657 1.421000 0.562204 13 1 0 -1.417419 2.509437 0.538246 14 6 0 -0.744596 -0.731129 1.490366 15 1 0 -0.160605 -1.226610 2.262811 16 6 0 -1.423818 -1.421025 0.561953 17 1 0 -1.417701 -2.509457 0.537802 18 6 0 -2.249033 0.771713 -0.508903 19 1 0 -1.905102 1.138929 -1.497670 20 1 0 -3.294981 1.133212 -0.407405 21 6 0 -2.249128 -0.771455 -0.509033 22 1 0 -1.905255 -1.138546 -1.497867 23 1 0 -3.295119 -1.132843 -0.407582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.260735 0.000000 3 H 3.321348 1.067157 0.000000 4 C 1.403841 1.345383 2.245241 0.000000 5 H 2.064345 2.245241 2.900500 1.067157 0.000000 6 O 2.334023 1.403841 2.064345 2.260735 3.321349 7 C 1.458123 2.289096 3.259287 2.289096 3.259287 8 H 2.083606 2.987624 3.887774 2.987624 3.887773 9 H 2.082048 3.001081 3.907410 3.001081 3.907411 10 C 3.697246 3.290072 3.634812 3.576495 4.177551 11 H 4.057416 3.785893 4.166632 4.199127 4.947178 12 C 4.277243 3.146426 3.088803 3.704514 4.217059 13 H 5.003109 3.548900 3.243849 4.398505 5.007939 14 C 3.202741 3.576555 4.177630 3.290078 3.634783 15 H 3.276924 4.199194 4.947259 3.785913 4.166618 16 C 3.414964 3.704605 4.217163 3.146475 3.088813 17 H 3.649355 4.398622 5.008061 3.548995 3.243912 18 C 4.555223 3.346436 3.142904 3.643435 3.788592 19 H 4.578893 2.950745 2.464143 3.430857 3.560533 20 H 5.653246 4.411958 4.083450 4.744887 4.821510 21 C 4.141088 3.643502 3.788683 3.346459 3.142894 22 H 3.956160 3.430966 3.560666 2.950808 2.464164 23 H 5.164364 4.744952 4.821592 4.411999 4.083473 6 7 8 9 10 6 O 0.000000 7 C 1.458123 0.000000 8 H 2.083606 1.097807 0.000000 9 H 2.082048 1.097144 1.867971 0.000000 10 C 3.202752 3.450612 2.929827 4.513646 0.000000 11 H 3.276917 3.442788 2.704759 4.393656 1.087759 12 C 3.414932 4.114323 3.883232 5.154061 1.341361 13 H 3.649271 4.598769 4.399425 5.546538 2.126711 14 C 3.697323 3.450650 2.929870 4.513677 1.461992 15 H 4.057505 3.442846 2.704833 4.393704 2.183832 16 C 4.277340 4.114390 3.883300 5.154119 2.440137 17 H 5.003230 4.598873 4.399529 5.546631 3.443906 18 C 4.141079 4.822907 4.804699 5.859869 2.502567 19 H 3.956122 4.853157 5.067150 5.793229 3.231504 20 H 5.164336 5.888103 5.793941 6.931819 3.204495 21 C 4.555291 4.822944 4.804733 5.859904 2.918723 22 H 4.578996 4.853225 5.067211 5.793295 3.711109 23 H 5.653307 5.888144 5.793976 6.931859 3.685333 11 12 13 14 15 11 H 0.000000 12 C 2.127539 0.000000 13 H 2.490310 1.088718 0.000000 14 C 2.183832 2.440137 3.443906 0.000000 15 H 2.452752 3.390753 4.302528 1.087759 0.000000 16 C 3.390753 2.842025 3.930538 1.341361 2.127539 17 H 4.302528 3.930538 5.018894 2.126711 2.490311 18 C 3.500317 1.500030 2.192666 2.918723 4.004651 19 H 4.146592 2.134112 2.502215 3.711098 4.772868 20 H 4.118860 2.127162 2.512666 3.685345 4.745854 21 C 4.004651 2.576007 3.542991 2.502567 3.500317 22 H 4.772881 3.320709 4.206129 3.231510 4.146597 23 H 4.745839 3.311339 4.205538 3.204488 4.118855 16 17 18 19 20 16 C 0.000000 17 H 1.088718 0.000000 18 C 2.576007 3.542991 0.000000 19 H 3.320700 4.206118 1.109413 0.000000 20 H 3.311349 4.205548 1.111301 1.766487 0.000000 21 C 1.500030 2.192666 1.543169 2.178377 2.175292 22 H 2.134113 2.502210 2.178377 2.277475 2.877730 23 H 2.127161 2.512671 2.175292 2.877740 2.266055 21 22 23 21 C 0.000000 22 H 1.109413 0.000000 23 H 1.111301 1.766487 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): 1.7795155 0.8750780 0.8369091 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 367.8879239581 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000425 0.000000 0.000250 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.544879207933E-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 8 0.001158566 0.000011912 -0.000571207 2 6 0.001171316 -0.000000322 -0.000690516 3 1 0.000116043 -0.000001274 -0.000072523 4 6 0.001171298 0.000000332 -0.000690508 5 1 0.000116041 0.000001276 -0.000072522 6 8 0.001158620 -0.000011938 -0.000571240 7 6 0.000350902 -0.000000026 0.000008595 8 1 -0.000033776 0.000000006 -0.000045778 9 1 0.000015372 -0.000000010 0.000074299 10 6 -0.000817125 -0.000001011 0.000418273 11 1 -0.000073547 -0.000000586 0.000038800 12 6 -0.000861631 0.000002073 0.000451037 13 1 -0.000082508 -0.000000500 0.000045344 14 6 -0.000817029 0.000001043 0.000418213 15 1 -0.000073532 0.000000590 0.000038791 16 6 -0.000861451 -0.000002058 0.000450928 17 1 -0.000082480 0.000000499 0.000045327 18 6 -0.000683612 0.000000336 0.000320715 19 1 -0.000037515 -0.000001934 0.000034579 20 1 -0.000056440 0.000000898 0.000007064 21 6 -0.000683562 -0.000000340 0.000320689 22 1 -0.000037515 0.000001935 0.000034572 23 1 -0.000056434 -0.000000902 0.000007068 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171316 RMS 0.000416414 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 = 0.000000060 at pt 45 Maximum DWI gradient std dev = 0.005537741 at pt 71 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 7.99324 # 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 8 0 1.878014 -1.167024 -0.314730 2 6 0 1.014925 0.672793 -1.305151 3 1 0 0.530231 1.450357 -1.852236 4 6 0 1.014859 -0.672591 -1.305271 5 1 0 0.530086 -1.450009 -1.852492 6 8 0 1.878127 1.166966 -0.314521 7 6 0 2.436182 -0.000116 0.358315 8 1 0 2.086198 -0.000192 1.398917 9 1 0 3.522406 -0.000155 0.204308 10 6 0 -0.753875 0.730858 1.495265 11 1 0 -0.170544 1.226063 2.268383 12 6 0 -1.433373 1.421002 0.567285 13 1 0 -1.428418 2.509475 0.544248 14 6 0 -0.753954 -0.731122 1.495133 15 1 0 -0.170672 -1.226530 2.268159 16 6 0 -1.433532 -1.421027 0.567033 17 1 0 -1.428696 -2.509495 0.543801 18 6 0 -2.256783 0.771705 -0.505266 19 1 0 -1.910082 1.138713 -1.493202 20 1 0 -3.302872 1.133387 -0.406342 21 6 0 -2.256877 -0.771447 -0.505397 22 1 0 -1.910235 -1.138330 -1.493400 23 1 0 -3.303009 -1.133018 -0.406518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.260705 0.000000 3 H 3.321314 1.067162 0.000000 4 C 1.403806 1.345384 2.245204 0.000000 5 H 2.064390 2.245204 2.900366 1.067162 0.000000 6 O 2.333990 1.403807 2.064390 2.260705 3.321315 7 C 1.458154 2.289082 3.259303 2.289082 3.259303 8 H 2.083607 2.985384 3.885244 2.985384 3.885243 9 H 2.082068 3.003130 3.909792 3.003130 3.909794 10 C 3.715491 3.312756 3.656825 3.597372 4.196691 11 H 4.073810 3.805468 4.185797 4.216760 4.963251 12 C 4.294312 3.171749 3.116197 3.726048 4.237121 13 H 5.018663 3.572618 3.271265 4.417676 5.025696 14 C 3.223797 3.597430 4.196768 3.312761 3.656795 15 H 3.297267 4.216825 4.963330 3.805487 4.185782 16 C 3.436329 3.726136 4.237224 3.171796 3.116205 17 H 3.670645 4.417790 5.025815 3.572708 3.271323 18 C 4.570724 3.369521 3.168965 3.664647 3.810206 19 H 4.588561 2.967845 2.486192 3.445492 3.575610 20 H 5.669379 4.434340 4.108985 4.765756 4.843227 21 C 4.158144 3.664713 3.810296 3.369544 3.168955 22 H 3.967483 3.445601 3.575742 2.967909 2.486214 23 H 5.181948 4.765821 4.843310 4.434380 4.109007 6 7 8 9 10 6 O 0.000000 7 C 1.458154 0.000000 8 H 2.083607 1.097880 0.000000 9 H 2.082068 1.097088 1.868096 0.000000 10 C 3.223810 3.464598 2.934234 4.526315 0.000000 11 H 3.297262 3.456428 2.711560 4.404758 1.087757 12 C 3.436299 4.127554 3.885716 5.168287 1.341329 13 H 3.670566 4.611697 4.402433 5.560977 2.126716 14 C 3.715567 3.464634 2.934277 4.526345 1.461980 15 H 4.073897 3.456484 2.711632 4.404804 2.183771 16 C 4.294406 4.127618 3.885782 5.168342 2.440114 17 H 5.018781 4.611796 4.402534 5.561066 3.443916 18 C 4.158136 4.833777 4.804500 5.873525 2.502504 19 H 3.967444 4.859532 5.062777 5.804351 3.230185 20 H 5.181922 5.899683 5.795346 6.945663 3.205546 21 C 4.570792 4.833813 4.804534 5.873558 2.918661 22 H 4.588664 4.859601 5.062838 5.804416 3.709871 23 H 5.669441 5.899724 5.795381 6.945702 3.686312 11 12 13 14 15 11 H 0.000000 12 C 2.127551 0.000000 13 H 2.490388 1.088728 0.000000 14 C 2.183772 2.440114 3.443916 0.000000 15 H 2.452593 3.390695 4.302502 1.087757 0.000000 16 C 3.390696 2.842029 3.930571 1.341329 2.127551 17 H 4.302503 3.930571 5.018970 2.126716 2.490389 18 C 3.500281 1.499985 2.192604 2.918661 4.004584 19 H 4.145255 2.133669 2.502437 3.709860 4.771557 20 H 4.119978 2.127369 2.512134 3.686324 4.746877 21 C 4.004583 2.575973 3.542958 2.502504 3.500281 22 H 4.771571 3.320241 4.206024 3.230191 4.145261 23 H 4.746862 3.311623 4.205449 3.205539 4.119973 16 17 18 19 20 16 C 0.000000 17 H 1.088728 0.000000 18 C 2.575974 3.542958 0.000000 19 H 3.320230 4.206012 1.109465 0.000000 20 H 3.311634 4.205461 1.111261 1.766680 0.000000 21 C 1.499985 2.192604 1.543152 2.178242 2.175387 22 H 2.133669 2.502431 2.178241 2.277042 2.877816 23 H 2.127368 2.512140 2.175388 2.877827 2.266405 21 22 23 21 C 0.000000 22 H 1.109465 0.000000 23 H 1.111262 1.766680 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): 1.7760944 0.8672113 0.8304628 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 367.3596995371 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000419 0.000000 0.000241 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.547326767551E-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=5.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.37D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.20D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.56D-06 Max=1.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.35D-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 8 0.001032921 0.000010873 -0.000503301 2 6 0.001044673 -0.000000221 -0.000609349 3 1 0.000103597 -0.000001229 -0.000063790 4 6 0.001044662 0.000000229 -0.000609345 5 1 0.000103595 0.000001231 -0.000063788 6 8 0.001032965 -0.000010896 -0.000503325 7 6 0.000334569 -0.000000022 -0.000013366 8 1 -0.000024394 0.000000005 -0.000042216 9 1 0.000014284 -0.000000008 0.000060923 10 6 -0.000743187 -0.000000926 0.000381397 11 1 -0.000067208 -0.000000524 0.000035528 12 6 -0.000764448 0.000001575 0.000396152 13 1 -0.000071962 -0.000000373 0.000038972 14 6 -0.000743099 0.000000953 0.000381342 15 1 -0.000067194 0.000000527 0.000035520 16 6 -0.000764289 -0.000001562 0.000396056 17 1 -0.000071937 0.000000373 0.000038957 18 6 -0.000611524 0.000000357 0.000284281 19 1 -0.000034822 -0.000001571 0.000030394 20 1 -0.000050445 0.000000711 0.000007149 21 6 -0.000611489 -0.000000360 0.000284265 22 1 -0.000034826 0.000001570 0.000030388 23 1 -0.000050442 -0.000000713 0.000007156 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044673 RMS 0.000371752 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 = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.005593564 at pt 71 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 8.25113 # 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 8 0 1.887806 -1.167007 -0.319539 2 6 0 1.028146 0.672795 -1.312901 3 1 0 0.545606 1.450293 -1.861994 4 6 0 1.028079 -0.672592 -1.313021 5 1 0 0.545461 -1.449945 -1.862250 6 8 0 1.887919 1.166949 -0.319330 7 6 0 2.440584 -0.000117 0.358031 8 1 0 2.081966 -0.000192 1.395761 9 1 0 3.527969 -0.000157 0.212834 10 6 0 -0.763396 0.730852 1.500123 11 1 0 -0.180827 1.225983 2.273860 12 6 0 -1.443045 1.421002 0.572296 13 1 0 -1.439205 2.509505 0.550058 14 6 0 -0.763474 -0.731116 1.499991 15 1 0 -0.180952 -1.226449 2.273635 16 6 0 -1.443201 -1.421026 0.572043 17 1 0 -1.439479 -2.509525 0.549609 18 6 0 -2.264548 0.771698 -0.501655 19 1 0 -1.915219 1.138515 -1.488791 20 1 0 -3.310769 1.133548 -0.405178 21 6 0 -2.264642 -0.771440 -0.501786 22 1 0 -1.915374 -1.138133 -1.488990 23 1 0 -3.310906 -1.133179 -0.405353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.260676 0.000000 3 H 3.321284 1.067169 0.000000 4 C 1.403774 1.345388 2.245171 0.000000 5 H 2.064437 2.245171 2.900237 1.067169 0.000000 6 O 2.333956 1.403774 2.064437 2.260676 3.321284 7 C 1.458183 2.289063 3.259316 2.289063 3.259316 8 H 2.083604 2.983336 3.882946 2.983336 3.882945 9 H 2.082090 3.004971 3.911931 3.004971 3.911933 10 C 3.733886 3.335581 3.678982 3.618400 4.215985 11 H 4.090398 3.825243 4.205152 4.234590 4.979507 12 C 4.311348 3.196962 3.143463 3.747534 4.257171 13 H 5.034077 3.596100 3.298393 4.436699 5.043349 14 C 3.244992 3.618457 4.216061 3.335584 3.678952 15 H 3.317807 4.234653 4.979584 3.825260 4.205136 16 C 3.457608 3.747620 4.257271 3.197006 3.143468 17 H 3.691693 4.436809 5.043465 3.596186 3.298448 18 C 4.586261 3.392600 3.194992 3.685876 3.831849 19 H 4.598433 2.985168 2.508414 3.460349 3.590897 20 H 5.685514 4.456729 4.134521 4.786641 4.864977 21 C 4.175226 3.685943 3.831938 3.392622 3.194982 22 H 3.979023 3.460458 3.591030 2.985232 2.508437 23 H 5.199530 4.786706 4.865060 4.456769 4.134544 6 7 8 9 10 6 O 0.000000 7 C 1.458183 0.000000 8 H 2.083604 1.097948 0.000000 9 H 2.082090 1.097036 1.868219 0.000000 10 C 3.245006 3.479106 2.939626 4.539527 0.000000 11 H 3.317805 3.470665 2.719337 4.416607 1.087755 12 C 3.457580 4.141022 3.888905 5.182652 1.341302 13 H 3.691619 4.624698 4.405954 5.575387 2.126722 14 C 3.733961 3.479141 2.939667 4.539555 1.461968 15 H 4.090483 3.470718 2.719406 4.416650 2.183710 16 C 4.311441 4.141084 3.888969 5.182706 2.440091 17 H 5.034192 4.624794 4.406052 5.575472 3.443923 18 C 4.175219 4.844897 4.805016 5.887233 2.502447 19 H 3.978983 4.866236 5.059128 5.815531 3.229008 20 H 5.199505 5.911493 5.797442 6.959567 3.206470 21 C 4.586328 4.844933 4.805050 5.887266 2.918606 22 H 4.598537 4.866306 5.059191 5.815598 3.708766 23 H 5.685576 5.911533 5.797476 6.959606 3.687174 11 12 13 14 15 11 H 0.000000 12 C 2.127568 0.000000 13 H 2.490469 1.088737 0.000000 14 C 2.183710 2.440091 3.443923 0.000000 15 H 2.452433 3.390638 4.302472 1.087755 0.000000 16 C 3.390638 2.842028 3.930594 1.341302 2.127568 17 H 4.302472 3.930594 5.019030 2.126722 2.490469 18 C 3.500251 1.499945 2.192548 2.918606 4.004522 19 H 4.144069 2.133267 2.502620 3.708754 4.770386 20 H 4.120963 2.127553 2.511671 3.687188 4.747776 21 C 4.004522 2.575942 3.542925 2.502447 3.500251 22 H 4.770402 3.319814 4.205914 3.229015 4.144075 23 H 4.747760 3.311879 4.205380 3.206462 4.120957 16 17 18 19 20 16 C 0.000000 17 H 1.088737 0.000000 18 C 2.575942 3.542925 0.000000 19 H 3.319803 4.205901 1.109515 0.000000 20 H 3.311890 4.205392 1.111225 1.766862 0.000000 21 C 1.499945 2.192547 1.543138 2.178120 2.175475 22 H 2.133268 2.502614 2.178120 2.276648 2.877900 23 H 2.127553 2.511677 2.175476 2.877911 2.266726 21 22 23 21 C 0.000000 22 H 1.109515 0.000000 23 H 1.111226 1.766862 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): 1.7727605 0.8594021 0.8240235 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 366.8331644534 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000412 0.000000 0.000231 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.549507901341E-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 8 0.000916541 0.000009780 -0.000441595 2 6 0.000929533 -0.000000127 -0.000536835 3 1 0.000092324 -0.000001191 -0.000055987 4 6 0.000929522 0.000000133 -0.000536830 5 1 0.000092323 0.000001192 -0.000055986 6 8 0.000916574 -0.000009801 -0.000441611 7 6 0.000316428 -0.000000018 -0.000029953 8 1 -0.000016601 0.000000005 -0.000038450 9 1 0.000013427 -0.000000006 0.000049407 10 6 -0.000671672 -0.000000806 0.000345161 11 1 -0.000060953 -0.000000464 0.000032232 12 6 -0.000677962 0.000001229 0.000348351 13 1 -0.000063005 -0.000000301 0.000033709 14 6 -0.000671591 0.000000829 0.000345111 15 1 -0.000060940 0.000000467 0.000032224 16 6 -0.000677820 -0.000001217 0.000348266 17 1 -0.000062982 0.000000301 0.000033695 18 6 -0.000544832 0.000000402 0.000250994 19 1 -0.000031881 -0.000001296 0.000026755 20 1 -0.000044867 0.000000554 0.000006798 21 6 -0.000544813 -0.000000405 0.000250988 22 1 -0.000031886 0.000001295 0.000026749 23 1 -0.000044866 -0.000000555 0.000006807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929533 RMS 0.000330844 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.005607748 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 8.50902 # 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 8 0 1.897568 -1.166991 -0.324276 2 6 0 1.041363 0.672797 -1.320584 3 1 0 0.560980 1.450231 -1.871670 4 6 0 1.041297 -0.672595 -1.320703 5 1 0 0.560835 -1.449883 -1.871926 6 8 0 1.897682 1.166932 -0.324067 7 6 0 2.445255 -0.000117 0.357503 8 1 0 2.078545 -0.000191 1.392467 9 1 0 3.533667 -0.000158 0.220583 10 6 0 -0.773053 0.730846 1.505054 11 1 0 -0.191285 1.225903 2.279438 12 6 0 -1.452692 1.420999 0.577257 13 1 0 -1.449844 2.509528 0.555727 14 6 0 -0.773129 -0.731110 1.504921 15 1 0 -0.191408 -1.226369 2.279211 16 6 0 -1.452846 -1.421023 0.577003 17 1 0 -1.450114 -2.509548 0.555275 18 6 0 -2.272322 0.771692 -0.498072 19 1 0 -1.920469 1.138335 -1.484429 20 1 0 -3.318670 1.133696 -0.403957 21 6 0 -2.272416 -0.771434 -0.498203 22 1 0 -1.920625 -1.137952 -1.484628 23 1 0 -3.318806 -1.133327 -0.404130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.260649 0.000000 3 H 3.321257 1.067178 0.000000 4 C 1.403743 1.345392 2.245141 0.000000 5 H 2.064487 2.245141 2.900115 1.067178 0.000000 6 O 2.333923 1.403743 2.064487 2.260649 3.321257 7 C 1.458211 2.289039 3.259328 2.289039 3.259328 8 H 2.083598 2.981494 3.880892 2.981493 3.880891 9 H 2.082112 3.006600 3.913825 3.006600 3.913826 10 C 3.752391 3.358526 3.701273 3.639562 4.235425 11 H 4.107136 3.845192 4.224680 4.252595 4.995932 12 C 4.328359 3.222098 3.170642 3.769001 4.277237 13 H 5.049392 3.619425 3.325324 4.455634 5.060955 14 C 3.266278 3.639617 4.235500 3.358529 3.701241 15 H 3.338486 4.252655 4.996007 3.845206 4.224661 16 C 3.478809 3.769085 4.277335 3.222139 3.170646 17 H 3.712553 4.455741 5.061069 3.619506 3.325374 18 C 4.601812 3.415672 3.220992 3.707122 3.853524 19 H 4.608458 3.002668 2.530775 3.475389 3.606368 20 H 5.701635 4.479120 4.160055 4.807538 4.886755 21 C 4.192312 3.707188 3.853614 3.415695 3.220981 22 H 3.990721 3.475499 3.606502 3.002733 2.530799 23 H 5.217093 4.807603 4.886838 4.479160 4.160077 6 7 8 9 10 6 O 0.000000 7 C 1.458211 0.000000 8 H 2.083598 1.098010 0.000000 9 H 2.082112 1.096991 1.868339 0.000000 10 C 3.266294 3.494093 2.945964 4.553248 0.000000 11 H 3.338487 3.485441 2.728031 4.429150 1.087753 12 C 3.478784 4.154739 3.892812 5.197180 1.341278 13 H 3.712483 4.637824 4.410029 5.589833 2.126730 14 C 3.752465 3.494126 2.946003 4.553275 1.461955 15 H 4.107218 3.485491 2.728097 4.429190 2.183648 16 C 4.328450 4.154798 3.892874 5.197231 2.440069 17 H 5.049504 4.637916 4.410125 5.589914 3.443929 18 C 4.192306 4.856257 4.806245 5.900994 2.502397 19 H 3.990680 4.873226 5.056173 5.826734 3.227943 20 H 5.217069 5.923528 5.800239 6.973536 3.207301 21 C 4.601880 4.856293 4.806278 5.901027 2.918556 22 H 4.608563 4.873297 5.056237 5.826802 3.707765 23 H 5.701697 5.923567 5.800272 6.973574 3.687951 11 12 13 14 15 11 H 0.000000 12 C 2.127588 0.000000 13 H 2.490551 1.088745 0.000000 14 C 2.183648 2.440069 3.443929 0.000000 15 H 2.452271 3.390581 4.302439 1.087753 0.000000 16 C 3.390581 2.842023 3.930610 1.341278 2.127588 17 H 4.302439 3.930610 5.019076 2.126730 2.490551 18 C 3.500227 1.499910 2.192496 2.918556 4.004466 19 H 4.142999 2.132900 2.502777 3.707751 4.769325 20 H 4.121850 2.127722 2.511258 3.687966 4.748585 21 C 4.004466 2.575912 3.542894 2.502397 3.500227 22 H 4.769342 3.319423 4.205805 3.227951 4.143005 23 H 4.748567 3.312112 4.205323 3.207292 4.121843 16 17 18 19 20 16 C 0.000000 17 H 1.088745 0.000000 18 C 2.575912 3.542894 0.000000 19 H 3.319410 4.205791 1.109562 0.000000 20 H 3.312125 4.205336 1.111192 1.767034 0.000000 21 C 1.499909 2.192496 1.543125 2.178009 2.175557 22 H 2.132901 2.502771 2.178009 2.276287 2.877980 23 H 2.127721 2.511264 2.175557 2.877993 2.267023 21 22 23 21 C 0.000000 22 H 1.109562 0.000000 23 H 1.111192 1.767034 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): 1.7695111 0.8516546 0.8175964 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 366.3085722956 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000405 0.000000 0.000222 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.551445735085E-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 8 0.000809677 0.000008714 -0.000386051 2 6 0.000824749 -0.000000049 -0.000471872 3 1 0.000082092 -0.000001159 -0.000048996 4 6 0.000824740 0.000000054 -0.000471868 5 1 0.000082091 0.000001160 -0.000048996 6 8 0.000809703 -0.000008732 -0.000386064 7 6 0.000296471 -0.000000016 -0.000041622 8 1 -0.000010339 0.000000004 -0.000034683 9 1 0.000012628 -0.000000005 0.000039704 10 6 -0.000603423 -0.000000670 0.000310232 11 1 -0.000054903 -0.000000401 0.000029004 12 6 -0.000600262 0.000000979 0.000306141 13 1 -0.000055239 -0.000000261 0.000029249 14 6 -0.000603348 0.000000691 0.000310184 15 1 -0.000054890 0.000000403 0.000028996 16 6 -0.000600134 -0.000000969 0.000306065 17 1 -0.000055218 0.000000261 0.000029236 18 6 -0.000483559 0.000000454 0.000220853 19 1 -0.000028916 -0.000001086 0.000023559 20 1 -0.000039721 0.000000421 0.000006252 21 6 -0.000483553 -0.000000455 0.000220857 22 1 -0.000028924 0.000001083 0.000023554 23 1 -0.000039722 -0.000000420 0.000006264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824749 RMS 0.000293439 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 = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.005604483 at pt 71 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 8.76691 # 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 8 0 1.907292 -1.166975 -0.328941 2 6 0 1.054581 0.672800 -1.328207 3 1 0 0.576361 1.450173 -1.881275 4 6 0 1.054515 -0.672597 -1.328326 5 1 0 0.576215 -1.449825 -1.881531 6 8 0 1.907407 1.166917 -0.328732 7 6 0 2.450179 -0.000117 0.356749 8 1 0 2.075900 -0.000191 1.389060 9 1 0 3.539499 -0.000159 0.227595 10 6 0 -0.782822 0.730840 1.510041 11 1 0 -0.201885 1.225822 2.285093 12 6 0 -1.462325 1.420996 0.582177 13 1 0 -1.460376 2.509547 0.561286 14 6 0 -0.782897 -0.731103 1.509908 15 1 0 -0.202006 -1.226288 2.284865 16 6 0 -1.462477 -1.421020 0.581922 17 1 0 -1.460642 -2.509567 0.560831 18 6 0 -2.280103 0.771686 -0.494516 19 1 0 -1.925805 1.138169 -1.480109 20 1 0 -3.326571 1.133834 -0.402699 21 6 0 -2.280196 -0.771428 -0.494647 22 1 0 -1.925964 -1.137787 -1.480308 23 1 0 -3.326707 -1.133465 -0.402870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.260624 0.000000 3 H 3.321233 1.067188 0.000000 4 C 1.403713 1.345397 2.245114 0.000000 5 H 2.064536 2.245114 2.899998 1.067188 0.000000 6 O 2.333892 1.403714 2.064536 2.260624 3.321233 7 C 1.458237 2.289014 3.259339 2.289014 3.259339 8 H 2.083589 2.979857 3.879081 2.979857 3.879080 9 H 2.082136 3.008024 3.915481 3.008025 3.915482 10 C 3.770977 3.381578 3.723687 3.660843 4.255002 11 H 4.123989 3.865292 4.244364 4.270754 5.012513 12 C 4.345348 3.247181 3.197763 3.790467 4.297338 13 H 5.064633 3.642641 3.352114 4.474522 5.078551 14 C 3.287623 3.660897 4.255076 3.381579 3.723654 15 H 3.359262 4.270812 5.012586 3.865303 4.244343 16 C 3.499937 3.790548 4.297435 3.247219 3.197764 17 H 3.733260 4.474625 5.078662 3.642717 3.352159 18 C 4.617370 3.438741 3.246972 3.728387 3.875238 19 H 4.618605 3.020322 2.553256 3.490590 3.622010 20 H 5.717735 4.501513 4.185587 4.828446 4.908562 21 C 4.209392 3.728453 3.875328 3.438763 3.246961 22 H 4.002543 3.490703 3.622145 3.020389 2.553281 23 H 5.234629 4.828512 4.908646 4.501553 4.185609 6 7 8 9 10 6 O 0.000000 7 C 1.458237 0.000000 8 H 2.083589 1.098068 0.000000 9 H 2.082136 1.096950 1.868455 0.000000 10 C 3.287641 3.509512 2.953190 4.567438 0.000000 11 H 3.359266 3.500698 2.737570 4.442329 1.087750 12 C 3.499915 4.168701 3.897418 5.211876 1.341258 13 H 3.733195 4.651095 4.414662 5.604349 2.126738 14 C 3.771049 3.509544 2.953229 4.567463 1.461943 15 H 4.124069 3.500745 2.737634 4.442366 2.183586 16 C 4.345437 4.168759 3.897479 5.211925 2.440049 17 H 5.064742 4.651184 4.414755 5.604426 3.443933 18 C 4.209386 4.867843 4.808161 5.914808 2.502353 19 H 4.002500 4.880469 5.053874 5.837945 3.226968 20 H 5.234605 5.935777 5.803716 6.987570 3.208059 21 C 4.617437 4.867879 4.808195 5.914841 2.918512 22 H 4.618713 4.880543 5.053940 5.838015 3.706849 23 H 5.717797 5.935816 5.803748 6.987608 3.688660 11 12 13 14 15 11 H 0.000000 12 C 2.127610 0.000000 13 H 2.490634 1.088753 0.000000 14 C 2.183586 2.440049 3.443933 0.000000 15 H 2.452110 3.390525 4.302404 1.087750 0.000000 16 C 3.390525 2.842015 3.930621 1.341258 2.127610 17 H 4.302404 3.930621 5.019113 2.126738 2.490635 18 C 3.500208 1.499878 2.192448 2.918512 4.004415 19 H 4.142020 2.132564 2.502917 3.706833 4.768350 20 H 4.122664 2.127877 2.510884 3.688677 4.749325 21 C 4.004415 2.575885 3.542865 2.502353 3.500208 22 H 4.768369 3.319062 4.205701 3.226977 4.142027 23 H 4.749305 3.312327 4.205273 3.208050 4.122656 16 17 18 19 20 16 C 0.000000 17 H 1.088753 0.000000 18 C 2.575885 3.542865 0.000000 19 H 3.319049 4.205685 1.109607 0.000000 20 H 3.312341 4.205289 1.111161 1.767194 0.000000 21 C 1.499878 2.192448 1.543114 2.177909 2.175633 22 H 2.132565 2.502909 2.177909 2.275955 2.878056 23 H 2.127876 2.510891 2.175633 2.878070 2.267299 21 22 23 21 C 0.000000 22 H 1.109607 0.000000 23 H 1.111161 1.767194 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): 1.7663439 0.8439726 0.8111864 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 365.7861694742 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000397 0.000000 0.000212 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.553161582795E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.51D-06 Max=1.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.22D-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 8 0.000712217 0.000007737 -0.000336392 2 6 0.000729389 0.000000017 -0.000413579 3 1 0.000072796 -0.000001134 -0.000042722 4 6 0.000729381 -0.000000013 -0.000413576 5 1 0.000072795 0.000001134 -0.000042722 6 8 0.000712238 -0.000007753 -0.000336402 7 6 0.000274931 -0.000000013 -0.000048991 8 1 -0.000005476 0.000000003 -0.000031063 9 1 0.000011771 -0.000000004 0.000031687 10 6 -0.000538970 -0.000000539 0.000277032 11 1 -0.000049135 -0.000000343 0.000025903 12 6 -0.000529967 0.000000792 0.000268478 13 1 -0.000048389 -0.000000237 0.000025389 14 6 -0.000538899 0.000000556 0.000276985 15 1 -0.000049122 0.000000344 0.000025896 16 6 -0.000529850 -0.000000783 0.000268409 17 1 -0.000048370 0.000000237 0.000025377 18 6 -0.000427583 0.000000501 0.000193745 19 1 -0.000026067 -0.000000920 0.000020729 20 1 -0.000035009 0.000000309 0.000005660 21 6 -0.000427590 -0.000000501 0.000193758 22 1 -0.000026078 0.000000916 0.000020724 23 1 -0.000035012 -0.000000307 0.000005674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729389 RMS 0.000259296 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 = 0.000000045 at pt 35 Maximum DWI gradient std dev = 0.005609682 at pt 71 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.02480 # 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 8 0 1.916976 -1.166962 -0.333536 2 6 0 1.067803 0.672803 -1.335777 3 1 0 0.591753 1.450119 -1.890817 4 6 0 1.067736 -0.672600 -1.335896 5 1 0 0.591607 -1.449770 -1.891072 6 8 0 1.917090 1.166903 -0.333327 7 6 0 2.455335 -0.000117 0.355791 8 1 0 2.073972 -0.000191 1.385562 9 1 0 3.545459 -0.000160 0.233927 10 6 0 -0.792684 0.730834 1.515074 11 1 0 -0.212603 1.225743 2.290809 12 6 0 -1.471949 1.420992 0.587063 13 1 0 -1.470822 2.509562 0.566753 14 6 0 -0.792758 -0.731098 1.514939 15 1 0 -0.212721 -1.226208 2.290578 16 6 0 -1.472100 -1.421015 0.586805 17 1 0 -1.471084 -2.509582 0.566296 18 6 0 -2.287890 0.771681 -0.490984 19 1 0 -1.931221 1.138015 -1.475824 20 1 0 -3.334476 1.133963 -0.401412 21 6 0 -2.287984 -0.771423 -0.491114 22 1 0 -1.931382 -1.137634 -1.476024 23 1 0 -3.334612 -1.133593 -0.401579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.260601 0.000000 3 H 3.321212 1.067199 0.000000 4 C 1.403684 1.345403 2.245090 0.000000 5 H 2.064583 2.245090 2.899889 1.067199 0.000000 6 O 2.333864 1.403684 2.064583 2.260601 3.321213 7 C 1.458261 2.288988 3.259351 2.288988 3.259351 8 H 2.083579 2.978420 3.877503 2.978420 3.877502 9 H 2.082162 3.009258 3.916915 3.009258 3.916916 10 C 3.789623 3.404722 3.746215 3.682231 4.274708 11 H 4.140932 3.885525 4.264191 4.289051 5.029240 12 C 4.362318 3.272223 3.224841 3.811942 4.317487 13 H 5.079815 3.665777 3.378800 4.493385 5.096159 14 C 3.309002 3.682283 4.274781 3.404721 3.746181 15 H 3.380102 4.289107 5.029311 3.885534 4.264168 16 C 3.520995 3.812021 4.317582 3.272258 3.224840 17 H 3.753835 4.493484 5.096266 3.665849 3.378840 18 C 4.632928 3.461810 3.272943 3.749674 3.896999 19 H 4.628861 3.038121 2.575854 3.505945 3.637819 20 H 5.733813 4.523910 4.211123 4.849371 4.930405 21 C 4.226461 3.749740 3.897089 3.461832 3.272932 22 H 4.014474 3.506061 3.637957 3.038191 2.575882 23 H 5.252135 4.849438 4.930491 4.523951 4.211147 6 7 8 9 10 6 O 0.000000 7 C 1.458261 0.000000 8 H 2.083579 1.098120 0.000000 9 H 2.082162 1.096915 1.868566 0.000000 10 C 3.309021 3.525316 2.961231 4.582050 0.000000 11 H 3.380110 3.516378 2.747873 4.456078 1.087747 12 C 3.520976 4.182893 3.902681 5.226736 1.341239 13 H 3.753776 4.664515 4.419827 5.618946 2.126747 14 C 3.789693 3.525346 2.961268 4.582073 1.461932 15 H 4.141009 3.516422 2.747933 4.456111 2.183524 16 C 4.362405 4.182949 3.902740 5.226782 2.440029 17 H 5.079920 4.664600 4.419917 5.619019 3.443937 18 C 4.226455 4.879639 4.810723 5.928676 2.502314 19 H 4.014428 4.887947 5.052189 5.849163 3.226071 20 H 5.252111 5.948227 5.807830 7.001671 3.208759 21 C 4.632996 4.879676 4.810756 5.928709 2.918473 22 H 4.628973 4.888024 5.052259 5.849237 3.706005 23 H 5.733874 5.948265 5.807862 7.001708 3.689315 11 12 13 14 15 11 H 0.000000 12 C 2.127634 0.000000 13 H 2.490718 1.088760 0.000000 14 C 2.183524 2.440029 3.443937 0.000000 15 H 2.451951 3.390470 4.302368 1.087747 0.000000 16 C 3.390470 2.842007 3.930628 1.341239 2.127634 17 H 4.302368 3.930628 5.019143 2.126747 2.490718 18 C 3.500194 1.499849 2.192405 2.918473 4.004369 19 H 4.141119 2.132254 2.503044 3.705987 4.767450 20 H 4.123417 2.128021 2.510542 3.689333 4.750008 21 C 4.004369 2.575861 3.542837 2.502314 3.500194 22 H 4.767472 3.318730 4.205603 3.226081 4.141128 23 H 4.749985 3.312526 4.205230 3.208748 4.123408 16 17 18 19 20 16 C 0.000000 17 H 1.088760 0.000000 18 C 2.575861 3.542837 0.000000 19 H 3.318715 4.205585 1.109651 0.000000 20 H 3.312541 4.205247 1.111131 1.767344 0.000000 21 C 1.499849 2.192404 1.543104 2.177817 2.175704 22 H 2.132255 2.503036 2.177817 2.275649 2.878127 23 H 2.128019 2.510550 2.175704 2.878144 2.267556 21 22 23 21 C 0.000000 22 H 1.109651 0.000000 23 H 1.111132 1.767344 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): 1.7632570 0.8363592 0.8047980 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 365.2661907789 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000389 0.000000 0.000204 Rot= 1.000000 0.000000 0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.554675122064E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-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 8 0.000623780 0.000006879 -0.000292176 2 6 0.000642681 0.000000070 -0.000361246 3 1 0.000064351 -0.000001114 -0.000037089 4 6 0.000642675 -0.000000067 -0.000361244 5 1 0.000064350 0.000001115 -0.000037089 6 8 0.000623797 -0.000006893 -0.000292184 7 6 0.000252197 -0.000000010 -0.000052753 8 1 -0.000001836 0.000000003 -0.000027685 9 1 0.000010794 -0.000000003 0.000025172 10 6 -0.000478575 -0.000000415 0.000245791 11 1 -0.000043693 -0.000000287 0.000022966 12 6 -0.000466134 0.000000644 0.000234659 13 1 -0.000042279 -0.000000219 0.000021995 14 6 -0.000478505 0.000000430 0.000245745 15 1 -0.000043681 0.000000288 0.000022958 16 6 -0.000466027 -0.000000638 0.000234596 17 1 -0.000042260 0.000000219 0.000021984 18 6 -0.000376671 0.000000537 0.000169480 19 1 -0.000023403 -0.000000785 0.000018203 20 1 -0.000030722 0.000000215 0.000005101 21 6 -0.000376694 -0.000000536 0.000169503 22 1 -0.000023417 0.000000780 0.000018198 23 1 -0.000030727 -0.000000212 0.000005117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642681 RMS 0.000228187 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 = 0.000000042 at pt 35 Maximum DWI gradient std dev = 0.005648910 at pt 71 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.28270 # 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 8 0 1.926618 -1.166949 -0.338065 2 6 0 1.081031 0.672806 -1.343302 3 1 0 0.607163 1.450068 -1.900304 4 6 0 1.080965 -0.672603 -1.343421 5 1 0 0.607017 -1.449719 -1.900559 6 8 0 1.926732 1.166890 -0.337857 7 6 0 2.460696 -0.000118 0.354654 8 1 0 2.072691 -0.000190 1.381991 9 1 0 3.551536 -0.000161 0.239649 10 6 0 -0.802624 0.730829 1.520139 11 1 0 -0.223412 1.225664 2.296566 12 6 0 -1.481566 1.420987 0.591915 13 1 0 -1.481195 2.509574 0.572140 14 6 0 -0.802696 -0.731092 1.520004 15 1 0 -0.223527 -1.226129 2.296334 16 6 0 -1.481714 -1.421010 0.591657 17 1 0 -1.481452 -2.509594 0.571680 18 6 0 -2.295688 0.771676 -0.487469 19 1 0 -1.936717 1.137873 -1.471571 20 1 0 -3.342387 1.134083 -0.400089 21 6 0 -2.295783 -0.771419 -0.487599 22 1 0 -1.936883 -1.137494 -1.471772 23 1 0 -3.342523 -1.133712 -0.400252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.260579 0.000000 3 H 3.321194 1.067211 0.000000 4 C 1.403655 1.345409 2.245070 0.000000 5 H 2.064629 2.245070 2.899787 1.067211 0.000000 6 O 2.333839 1.403656 2.064629 2.260579 3.321194 7 C 1.458285 2.288964 3.259365 2.288964 3.259365 8 H 2.083568 2.977169 3.876143 2.977168 3.876141 9 H 2.082188 3.010317 3.918149 3.010317 3.918150 10 C 3.808312 3.427946 3.768850 3.703715 4.294538 11 H 4.157945 3.905876 4.284149 4.307473 5.046103 12 C 4.379268 3.297232 3.251890 3.833432 4.337690 13 H 5.094946 3.688853 3.405403 4.512237 5.113792 14 C 3.330397 3.703765 4.294609 3.427944 3.768815 15 H 3.400982 4.307525 5.046171 3.905881 4.284123 16 C 3.541984 3.833509 4.337783 3.297265 3.251885 17 H 3.774291 4.512332 5.113896 3.688919 3.405437 18 C 4.648490 3.484890 3.298918 3.770992 3.918816 19 H 4.639224 3.056067 2.598577 3.521456 3.653799 20 H 5.749870 4.546323 4.236677 4.870321 4.952295 21 C 4.243521 3.771059 3.918907 3.484913 3.298908 22 H 4.026512 3.521576 3.653941 3.056142 2.598609 23 H 5.269613 4.870389 4.952383 4.546365 4.236703 6 7 8 9 10 6 O 0.000000 7 C 1.458285 0.000000 8 H 2.083568 1.098167 0.000000 9 H 2.082188 1.096885 1.868670 0.000000 10 C 3.330418 3.541454 2.970001 4.597032 0.000000 11 H 3.400994 3.532422 2.758851 4.470323 1.087744 12 C 3.541968 4.197292 3.908543 5.241742 1.341224 13 H 3.774236 4.678072 4.425481 5.633622 2.126757 14 C 3.808380 3.541482 2.970037 4.597054 1.461921 15 H 4.158018 3.532461 2.758907 4.470352 2.183464 16 C 4.379352 4.197345 3.908600 5.241786 2.440011 17 H 5.095048 4.678152 4.425567 5.633690 3.443940 18 C 4.243514 4.891629 4.813876 5.942597 2.502280 19 H 4.026462 4.895648 5.051075 5.860402 3.225242 20 H 5.269589 5.960857 5.812526 7.015835 3.209406 21 C 4.648559 4.891665 4.813910 5.942631 2.918439 22 H 4.639340 4.895729 5.051149 5.860480 3.705227 23 H 5.749932 5.960896 5.812556 7.015872 3.689919 11 12 13 14 15 11 H 0.000000 12 C 2.127660 0.000000 13 H 2.490801 1.088767 0.000000 14 C 2.183464 2.440011 3.443940 0.000000 15 H 2.451793 3.390417 4.302331 1.087744 0.000000 16 C 3.390417 2.841997 3.930633 1.341224 2.127660 17 H 4.302331 3.930633 5.019168 2.126757 2.490801 18 C 3.500184 1.499824 2.192364 2.918439 4.004328 19 H 4.140288 2.131969 2.503162 3.705206 4.766617 20 H 4.124117 2.128155 2.510227 3.689941 4.750640 21 C 4.004327 2.575838 3.542811 2.502279 3.500184 22 H 4.766642 3.318424 4.205512 3.225254 4.140298 23 H 4.750615 3.312709 4.205190 3.209394 4.124107 16 17 18 19 20 16 C 0.000000 17 H 1.088767 0.000000 18 C 2.575838 3.542811 0.000000 19 H 3.318406 4.205491 1.109692 0.000000 20 H 3.312728 4.205210 1.111104 1.767482 0.000000 21 C 1.499823 2.192364 1.543095 2.177734 2.175769 22 H 2.131970 2.503152 2.177733 2.275367 2.878194 23 H 2.128153 2.510237 2.175770 2.878214 2.267795 21 22 23 21 C 0.000000 22 H 1.109692 0.000000 23 H 1.111104 1.767482 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): 1.7602485 0.8288174 0.7984352 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 364.7488555995 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000383 0.000000 0.000196 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.556004542154E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-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 8 0.000543825 0.000006152 -0.000252860 2 6 0.000563949 0.000000093 -0.000314312 3 1 0.000056694 -0.000001101 -0.000032034 4 6 0.000563943 -0.000000090 -0.000314310 5 1 0.000056693 0.000001102 -0.000032034 6 8 0.000543840 -0.000006164 -0.000252866 7 6 0.000228737 -0.000000008 -0.000053630 8 1 0.000000777 0.000000002 -0.000024601 9 1 0.000009682 -0.000000003 0.000019947 10 6 -0.000422340 -0.000000307 0.000216630 11 1 -0.000038590 -0.000000239 0.000020197 12 6 -0.000408106 0.000000528 0.000204202 13 1 -0.000036779 -0.000000202 0.000018979 14 6 -0.000422271 0.000000319 0.000216583 15 1 -0.000038577 0.000000240 0.000020189 16 6 -0.000408006 -0.000000521 0.000204144 17 1 -0.000036761 0.000000201 0.000018968 18 6 -0.000330527 0.000000558 0.000147838 19 1 -0.000020950 -0.000000669 0.000015940 20 1 -0.000026846 0.000000135 0.000004603 21 6 -0.000330564 -0.000000555 0.000147871 22 1 -0.000020968 0.000000662 0.000015935 23 1 -0.000026854 -0.000000131 0.000004622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563949 RMS 0.000199896 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 = 0.000000039 at pt 42 Maximum DWI gradient std dev = 0.005746662 at pt 95 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.54059 # 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 8 0 1.936218 -1.166938 -0.342532 2 6 0 1.094272 0.672809 -1.350787 3 1 0 0.622599 1.450021 -1.909744 4 6 0 1.094205 -0.672606 -1.350906 5 1 0 0.622453 -1.449671 -1.910000 6 8 0 1.936333 1.166879 -0.342324 7 6 0 2.466236 -0.000118 0.353365 8 1 0 2.071978 -0.000190 1.378364 9 1 0 3.557713 -0.000162 0.244839 10 6 0 -0.812624 0.730824 1.525228 11 1 0 -0.234291 1.225587 2.302351 12 6 0 -1.491171 1.420982 0.596735 13 1 0 -1.491495 2.509584 0.577448 14 6 0 -0.812694 -0.731087 1.525091 15 1 0 -0.234402 -1.226052 2.302116 16 6 0 -1.491317 -1.421005 0.596475 17 1 0 -1.491748 -2.509603 0.576985 18 6 0 -2.303503 0.771672 -0.483967 19 1 0 -1.942306 1.137742 -1.467346 20 1 0 -3.350309 1.134195 -0.398720 21 6 0 -2.303599 -0.771415 -0.484095 22 1 0 -1.942478 -1.137365 -1.467546 23 1 0 -3.350448 -1.133822 -0.398876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.260558 0.000000 3 H 3.321178 1.067224 0.000000 4 C 1.403627 1.345415 2.245051 0.000000 5 H 2.064673 2.245051 2.899692 1.067224 0.000000 6 O 2.333817 1.403627 2.064673 2.260558 3.321178 7 C 1.458308 2.288941 3.259380 2.288941 3.259380 8 H 2.083559 2.976088 3.874980 2.976088 3.874978 9 H 2.082215 3.011222 3.919203 3.011222 3.919204 10 C 3.827030 3.451242 3.791588 3.725286 4.314486 11 H 4.175008 3.926328 4.304228 4.326005 5.063093 12 C 4.396197 3.322216 3.278919 3.854943 4.357956 13 H 5.110029 3.711876 3.431938 4.531085 5.131459 14 C 3.351791 3.725334 4.314555 3.451238 3.791551 15 H 3.421877 4.326054 5.063159 3.926329 4.304198 16 C 3.562904 3.855017 4.358046 3.322246 3.278911 17 H 3.794629 4.531175 5.131560 3.711936 3.431966 18 C 4.664059 3.507994 3.324917 3.792353 3.940705 19 H 4.649700 3.074175 2.621445 3.537134 3.669965 20 H 5.765912 4.568765 4.262270 4.891308 4.974251 21 C 4.260578 3.792421 3.940797 3.508018 3.324908 22 H 4.038665 3.537261 3.670112 3.074256 2.621483 23 H 5.287070 4.891378 4.974341 4.568809 4.262299 6 7 8 9 10 6 O 0.000000 7 C 1.458308 0.000000 8 H 2.083559 1.098209 0.000000 9 H 2.082215 1.096859 1.868766 0.000000 10 C 3.351814 3.557873 2.979409 4.612329 0.000000 11 H 3.421894 3.548766 2.770407 4.484987 1.087741 12 C 3.562890 4.211867 3.914934 5.256873 1.341210 13 H 3.794581 4.691743 4.431566 5.648359 2.126768 14 C 3.827096 3.557898 2.979442 4.612348 1.461910 15 H 4.175077 3.548801 2.770459 4.485011 2.183405 16 C 4.396280 4.211918 3.914989 5.256914 2.439995 17 H 5.110126 4.691818 4.431649 5.648422 3.443943 18 C 4.260570 4.903794 4.817560 5.956571 2.502249 19 H 4.038609 4.903565 5.050488 5.871679 3.224478 20 H 5.287044 5.973650 5.817736 7.030057 3.210005 21 C 4.664129 4.903831 4.817594 5.956606 2.918408 22 H 4.649822 4.903653 5.050568 5.871763 3.704510 23 H 5.765975 5.973689 5.817766 7.030095 3.690478 11 12 13 14 15 11 H 0.000000 12 C 2.127687 0.000000 13 H 2.490883 1.088773 0.000000 14 C 2.183405 2.439995 3.443943 0.000000 15 H 2.451639 3.390366 4.302294 1.087741 0.000000 16 C 3.390366 2.841987 3.930635 1.341210 2.127687 17 H 4.302294 3.930635 5.019187 2.126768 2.490883 18 C 3.500177 1.499801 2.192326 2.918408 4.004290 19 H 4.139522 2.131707 2.503270 3.704486 4.765847 20 H 4.124767 2.128279 2.509938 3.690503 4.751226 21 C 4.004289 2.575817 3.542787 2.502249 3.500177 22 H 4.765876 3.318143 4.205428 3.224492 4.139534 23 H 4.751196 3.312879 4.205153 3.209990 4.124755 16 17 18 19 20 16 C 0.000000 17 H 1.088773 0.000000 18 C 2.575817 3.542786 0.000000 19 H 3.318122 4.205403 1.109731 0.000000 20 H 3.312901 4.205177 1.111078 1.767611 0.000000 21 C 1.499800 2.192326 1.543087 2.177658 2.175831 22 H 2.131709 2.503259 2.177657 2.275107 2.878257 23 H 2.128277 2.509949 2.175831 2.878279 2.268016 21 22 23 21 C 0.000000 22 H 1.109731 0.000000 23 H 1.111078 1.767611 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): 1.7573170 0.8213495 0.7921016 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 364.2343634111 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000377 0.000000 0.000189 Rot= 1.000000 0.000000 0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.557166675749E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-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 8 0.000471670 0.000005565 -0.000217956 2 6 0.000492662 0.000000123 -0.000272230 3 1 0.000049765 -0.000001095 -0.000027508 4 6 0.000492655 -0.000000120 -0.000272228 5 1 0.000049764 0.000001095 -0.000027508 6 8 0.000471683 -0.000005574 -0.000217963 7 6 0.000205047 -0.000000008 -0.000052285 8 1 0.000002555 0.000000002 -0.000021831 9 1 0.000008441 -0.000000002 0.000015802 10 6 -0.000370206 -0.000000211 0.000189530 11 1 -0.000033844 -0.000000191 0.000017624 12 6 -0.000355394 0.000000433 0.000176779 13 1 -0.000031845 -0.000000186 0.000016303 14 6 -0.000370136 0.000000221 0.000189483 15 1 -0.000033830 0.000000192 0.000017616 16 6 -0.000355294 -0.000000428 0.000176720 17 1 -0.000031829 0.000000185 0.000016293 18 6 -0.000288828 0.000000563 0.000128567 19 1 -0.000018709 -0.000000573 0.000013904 20 1 -0.000023351 0.000000074 0.000004178 21 6 -0.000288883 -0.000000559 0.000128613 22 1 -0.000018731 0.000000564 0.000013898 23 1 -0.000023362 -0.000000068 0.000004201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492662 RMS 0.000174217 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 = 0.000000037 at pt 47 Maximum DWI gradient std dev = 0.005929695 at pt 95 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 9.79849 # 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 8 0 1.945778 -1.166929 -0.346940 2 6 0 1.107531 0.672813 -1.358241 3 1 0 0.638074 1.449977 -1.919151 4 6 0 1.107464 -0.672609 -1.358360 5 1 0 0.637927 -1.449628 -1.919406 6 8 0 1.945893 1.166869 -0.346732 7 6 0 2.471923 -0.000118 0.351950 8 1 0 2.071751 -0.000189 1.374696 9 1 0 3.563973 -0.000163 0.249577 10 6 0 -0.822668 0.730819 1.530327 11 1 0 -0.245214 1.225513 2.308143 12 6 0 -1.500764 1.420977 0.601522 13 1 0 -1.501726 2.509592 0.582681 14 6 0 -0.822736 -0.731082 1.530188 15 1 0 -0.245321 -1.225976 2.307905 16 6 0 -1.500907 -1.421000 0.601260 17 1 0 -1.501973 -2.509611 0.582213 18 6 0 -2.311343 0.771669 -0.480468 19 1 0 -1.948003 1.137621 -1.463143 20 1 0 -3.358252 1.134299 -0.397286 21 6 0 -2.311440 -0.771411 -0.480595 22 1 0 -1.948184 -1.137247 -1.463344 23 1 0 -3.358393 -1.133923 -0.397433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.260539 0.000000 3 H 3.321164 1.067237 0.000000 4 C 1.403599 1.345422 2.245036 0.000000 5 H 2.064713 2.245036 2.899605 1.067237 0.000000 6 O 2.333799 1.403600 2.064713 2.260539 3.321165 7 C 1.458329 2.288920 3.259398 2.288920 3.259398 8 H 2.083550 2.975162 3.873995 2.975162 3.873994 9 H 2.082242 3.011989 3.920098 3.011989 3.920099 10 C 3.845760 3.474601 3.814426 3.746936 4.334552 11 H 4.192099 3.946868 4.324419 4.344635 5.080205 12 C 4.413104 3.347181 3.305943 3.876480 4.378293 13 H 5.125064 3.734857 3.458423 4.549936 5.149172 14 C 3.373165 3.746982 4.334619 3.474594 3.814387 15 H 3.442761 4.344678 5.080267 3.946864 4.324385 16 C 3.583751 3.876551 4.378381 3.347207 3.305932 17 H 3.814853 4.550021 5.149268 3.734911 3.458444 18 C 4.679644 3.531141 3.350965 3.813774 3.962687 19 H 4.660299 3.092465 2.644485 3.552997 3.686335 20 H 5.781947 4.591255 4.287930 4.912352 4.996296 21 C 4.277640 3.813844 3.962782 3.531167 3.350958 22 H 4.050948 3.553133 3.686491 3.092555 2.644531 23 H 5.304513 4.912425 4.996389 4.591303 4.287965 6 7 8 9 10 6 O 0.000000 7 C 1.458329 0.000000 8 H 2.083550 1.098247 0.000000 9 H 2.082242 1.096838 1.868855 0.000000 10 C 3.373191 3.574516 2.989356 4.627880 0.000000 11 H 3.442783 3.565347 2.782444 4.499987 1.087737 12 C 3.583742 4.226587 3.921782 5.272103 1.341198 13 H 3.814812 4.705504 4.438020 5.663138 2.126778 14 C 3.845823 3.574540 2.989387 4.627896 1.461901 15 H 4.192163 3.565375 2.782491 4.500006 2.183347 16 C 4.413184 4.226635 3.921835 5.272141 2.439979 17 H 5.125156 4.705574 4.438099 5.663195 3.443946 18 C 4.277631 4.916117 4.821712 5.970596 2.502222 19 H 4.050883 4.911696 5.050382 5.883013 3.223775 20 H 5.304486 5.986585 5.823393 7.044333 3.210556 21 C 4.679716 4.916156 4.821748 5.970633 2.918381 22 H 4.660430 4.911792 5.050470 5.883106 3.703852 23 H 5.782012 5.986624 5.823422 7.044372 3.690992 11 12 13 14 15 11 H 0.000000 12 C 2.127715 0.000000 13 H 2.490964 1.088778 0.000000 14 C 2.183348 2.439979 3.443946 0.000000 15 H 2.451489 3.390316 4.302258 1.087738 0.000000 16 C 3.390316 2.841977 3.930636 1.341198 2.127715 17 H 4.302258 3.930636 5.019203 2.126778 2.490964 18 C 3.500173 1.499780 2.192291 2.918381 4.004255 19 H 4.138818 2.131468 2.503370 3.703823 4.765136 20 H 4.125369 2.128394 2.509672 3.691021 4.751768 21 C 4.004255 2.575798 3.542763 2.502222 3.500173 22 H 4.765171 3.317885 4.205350 3.223793 4.138833 23 H 4.751732 3.313035 4.205119 3.210538 4.125354 16 17 18 19 20 16 C 0.000000 17 H 1.088778 0.000000 18 C 2.575798 3.542763 0.000000 19 H 3.317860 4.205321 1.109769 0.000000 20 H 3.313061 4.205148 1.111053 1.767729 0.000000 21 C 1.499780 2.192291 1.543080 2.177588 2.175887 22 H 2.131469 2.503357 2.177588 2.274867 2.878314 23 H 2.128392 2.509685 2.175888 2.878341 2.268221 21 22 23 21 C 0.000000 22 H 1.109768 0.000000 23 H 1.111053 1.767729 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): 1.7544612 0.8139574 0.7858006 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 363.7228981621 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000372 0.000000 0.000184 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.558177117541E-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=1.04D-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 8 0.000406674 0.000005104 -0.000186949 2 6 0.000428280 0.000000146 -0.000234589 3 1 0.000043521 -0.000001096 -0.000023462 4 6 0.000428274 -0.000000142 -0.000234586 5 1 0.000043519 0.000001096 -0.000023461 6 8 0.000406688 -0.000005112 -0.000186956 7 6 0.000181565 -0.000000006 -0.000049320 8 1 0.000003675 0.000000002 -0.000019372 9 1 0.000007100 -0.000000002 0.000012541 10 6 -0.000322101 -0.000000125 0.000164492 11 1 -0.000029444 -0.000000148 0.000015238 12 6 -0.000307610 0.000000357 0.000152121 13 1 -0.000027414 -0.000000169 0.000013925 14 6 -0.000322028 0.000000133 0.000164441 15 1 -0.000029428 0.000000148 0.000015229 16 6 -0.000307513 -0.000000353 0.000152063 17 1 -0.000027396 0.000000168 0.000013914 18 6 -0.000251240 0.000000552 0.000111437 19 1 -0.000016666 -0.000000490 0.000012070 20 1 -0.000020216 0.000000027 0.000003817 21 6 -0.000251316 -0.000000547 0.000111497 22 1 -0.000016693 0.000000478 0.000012063 23 1 -0.000020231 -0.000000019 0.000003846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428280 RMS 0.000150960 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 = 0.000000036 at pt 14 Maximum DWI gradient std dev = 0.006222260 at pt 95 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 10.05638 # 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 8 0 1.955296 -1.166921 -0.351292 2 6 0 1.120819 0.672816 -1.365673 3 1 0 0.653604 1.449937 -1.928539 4 6 0 1.120751 -0.672613 -1.365792 5 1 0 0.653456 -1.449587 -1.928794 6 8 0 1.955411 1.166861 -0.351085 7 6 0 2.477725 -0.000118 0.350437 8 1 0 2.071924 -0.000189 1.370999 9 1 0 3.570292 -0.000164 0.253942 10 6 0 -0.832737 0.730815 1.535424 11 1 0 -0.256155 1.225440 2.313925 12 6 0 -1.510342 1.420972 0.606274 13 1 0 -1.511887 2.509598 0.587838 14 6 0 -0.832803 -0.731077 1.535284 15 1 0 -0.256255 -1.225904 2.313682 16 6 0 -1.510481 -1.420995 0.606010 17 1 0 -1.512126 -2.509617 0.587366 18 6 0 -2.319218 0.771666 -0.476964 19 1 0 -1.953829 1.137508 -1.458959 20 1 0 -3.366224 1.134396 -0.395767 21 6 0 -2.319319 -0.771408 -0.477089 22 1 0 -1.954023 -1.137139 -1.459160 23 1 0 -3.366369 -1.134015 -0.395901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.260520 0.000000 3 H 3.321153 1.067251 0.000000 4 C 1.403572 1.345429 2.245023 0.000000 5 H 2.064751 2.245023 2.899525 1.067251 0.000000 6 O 2.333782 1.403572 2.064751 2.260521 3.321153 7 C 1.458350 2.288901 3.259418 2.288901 3.259419 8 H 2.083543 2.974376 3.873170 2.974375 3.873169 9 H 2.082269 3.012636 3.920853 3.012636 3.920854 10 C 3.864483 3.498015 3.837367 3.768658 4.354736 11 H 4.209191 3.967479 4.344716 4.363347 5.097433 12 C 4.429984 3.372138 3.332983 3.898050 4.398716 13 H 5.140050 3.757807 3.484879 4.568799 5.166943 14 C 3.394499 3.768701 4.354801 3.498004 3.837324 15 H 3.463600 4.363384 5.097490 3.967469 4.344676 16 C 3.604524 3.898117 4.398801 3.372160 3.332968 17 H 3.834961 4.568878 5.167034 3.757853 3.484892 18 C 4.695251 3.554353 3.377098 3.835277 3.984792 19 H 4.671036 3.110964 2.667737 3.569070 3.702937 20 H 5.797983 4.613819 4.313696 4.933475 5.018463 21 C 4.294716 3.835350 3.984890 3.554383 3.377094 22 H 4.063377 3.569220 3.703107 3.111068 2.667795 23 H 5.321953 4.933553 5.018562 4.613873 4.313738 6 7 8 9 10 6 O 0.000000 7 C 1.458350 0.000000 8 H 2.083543 1.098281 0.000000 9 H 2.082269 1.096820 1.868936 0.000000 10 C 3.394528 3.591325 2.999744 4.643618 0.000000 11 H 3.463630 3.582091 2.794858 4.515233 1.087734 12 C 3.604518 4.241418 3.929012 5.287400 1.341187 13 H 3.834928 4.719326 4.444780 5.677934 2.126789 14 C 3.864543 3.591345 2.999772 4.643632 1.461892 15 H 4.209248 3.582112 2.794897 4.515244 2.183292 16 C 4.430061 4.241462 3.929062 5.287435 2.439965 17 H 5.140136 4.719389 4.444854 5.677984 3.443949 18 C 4.294704 4.928580 4.826268 5.984670 2.502199 19 H 4.063300 4.920038 5.050714 5.894425 3.223131 20 H 5.321922 5.999640 5.829426 7.058655 3.211064 21 C 4.695326 4.928622 4.826305 5.984709 2.918356 22 H 4.671180 4.920147 5.050813 5.894531 3.703251 23 H 5.798050 5.999681 5.829454 7.058695 3.691462 11 12 13 14 15 11 H 0.000000 12 C 2.127743 0.000000 13 H 2.491044 1.088783 0.000000 14 C 2.183292 2.439965 3.443949 0.000000 15 H 2.451344 3.390269 4.302223 1.087734 0.000000 16 C 3.390269 2.841966 3.930635 1.341187 2.127743 17 H 4.302223 3.930635 5.019215 2.126789 2.491044 18 C 3.500171 1.499761 2.192258 2.918357 4.004223 19 H 4.138174 2.131248 2.503462 3.703215 4.764483 20 H 4.125924 2.128500 2.509428 3.691499 4.752266 21 C 4.004223 2.575781 3.542742 2.502198 3.500171 22 H 4.764526 3.317650 4.205280 3.223153 4.138192 23 H 4.752222 3.313178 4.205088 3.211041 4.125905 16 17 18 19 20 16 C 0.000000 17 H 1.088783 0.000000 18 C 2.575781 3.542741 0.000000 19 H 3.317619 4.205244 1.109804 0.000000 20 H 3.313210 4.205123 1.111030 1.767837 0.000000 21 C 1.499761 2.192258 1.543074 2.177525 2.175940 22 H 2.131251 2.503446 2.177524 2.274647 2.878365 23 H 2.128497 2.509444 2.175940 2.878399 2.268411 21 22 23 21 C 0.000000 22 H 1.109804 0.000000 23 H 1.111030 1.767837 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): 1.7516799 0.8066432 0.7795351 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 363.2146318955 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000368 0.000000 0.000179 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.559050329350E-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=1.05D-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=6.39D-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 8 0.000348209 0.000004759 -0.000159407 2 6 0.000370326 0.000000164 -0.000200992 3 1 0.000037916 -0.000001109 -0.000019850 4 6 0.000370320 -0.000000160 -0.000200989 5 1 0.000037914 0.000001109 -0.000019849 6 8 0.000348225 -0.000004764 -0.000159414 7 6 0.000158668 -0.000000004 -0.000045235 8 1 0.000004288 0.000000001 -0.000017211 9 1 0.000005689 -0.000000001 0.000009994 10 6 -0.000277900 -0.000000062 0.000141468 11 1 -0.000025382 -0.000000109 0.000013040 12 6 -0.000264430 0.000000298 0.000130014 13 1 -0.000023441 -0.000000152 0.000011817 14 6 -0.000277817 0.000000066 0.000141408 15 1 -0.000025363 0.000000109 0.000013029 16 6 -0.000264326 -0.000000296 0.000129954 17 1 -0.000023422 0.000000151 0.000011804 18 6 -0.000217438 0.000000528 0.000096230 19 1 -0.000014805 -0.000000418 0.000010418 20 1 -0.000017414 -0.000000008 0.000003507 21 6 -0.000217542 -0.000000521 0.000096312 22 1 -0.000014839 0.000000402 0.000010408 23 1 -0.000017435 0.000000018 0.000003543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370326 RMS 0.000129951 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 = 0.000000031 at pt 64 Maximum DWI gradient std dev = 0.006658117 at pt 143 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 10.31428 # 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 8 0 1.964769 -1.166914 -0.355588 2 6 0 1.134149 0.672820 -1.373096 3 1 0 0.669214 1.449901 -1.937929 4 6 0 1.134081 -0.672616 -1.373215 5 1 0 0.669065 -1.449551 -1.938183 6 8 0 1.964885 1.166854 -0.355380 7 6 0 2.483606 -0.000118 0.348855 8 1 0 2.072411 -0.000188 1.367287 9 1 0 3.576644 -0.000165 0.258019 10 6 0 -0.842812 0.730811 1.540504 11 1 0 -0.267081 1.225370 2.319672 12 6 0 -1.519900 1.420967 0.610990 13 1 0 -1.521977 2.509603 0.592922 14 6 0 -0.842874 -0.731073 1.540362 15 1 0 -0.267172 -1.225834 2.319423 16 6 0 -1.520036 -1.420990 0.610723 17 1 0 -1.522207 -2.509622 0.592443 18 6 0 -2.327142 0.771663 -0.473444 19 1 0 -1.959808 1.137404 -1.454789 20 1 0 -3.374238 1.134487 -0.394139 21 6 0 -2.327248 -0.771406 -0.473565 22 1 0 -1.960023 -1.137041 -1.454989 23 1 0 -3.374389 -1.134099 -0.394254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.260503 0.000000 3 H 3.321143 1.067265 0.000000 4 C 1.403545 1.345436 2.245013 0.000000 5 H 2.064786 2.245013 2.899452 1.067266 0.000000 6 O 2.333768 1.403545 2.064786 2.260503 3.321143 7 C 1.458370 2.288885 3.259441 2.288885 3.259441 8 H 2.083539 2.973715 3.872490 2.973714 3.872488 9 H 2.082296 3.013176 3.921483 3.013176 3.921484 10 C 3.883173 3.521478 3.860416 3.790445 4.375045 11 H 4.226250 3.988144 4.365114 4.382125 5.114773 12 C 4.446832 3.397101 3.360066 3.919665 4.419245 13 H 5.154983 3.780741 3.511337 4.587686 5.184791 14 C 3.415764 3.790484 4.375107 3.521463 3.860368 15 H 3.484352 4.382155 5.114823 3.988124 4.365065 16 C 3.625214 3.919729 4.419327 3.397118 3.360045 17 H 3.854949 4.587756 5.184875 3.780776 3.511338 18 C 4.710889 3.577664 3.403361 3.856889 4.007058 19 H 4.681926 3.129709 2.691251 3.585384 3.719809 20 H 5.814028 4.636491 4.339617 4.954710 5.040796 21 C 4.311815 3.856969 4.007162 3.577698 3.403363 22 H 4.075974 3.585554 3.719998 3.129833 2.691327 23 H 5.339398 4.954795 5.040904 4.636554 4.339671 6 7 8 9 10 6 O 0.000000 7 C 1.458370 0.000000 8 H 2.083539 1.098311 0.000000 9 H 2.082297 1.096806 1.869008 0.000000 10 C 3.415798 3.608233 3.010464 4.659473 0.000000 11 H 3.484394 3.598919 2.807535 4.530625 1.087731 12 C 3.625213 4.256320 3.936542 5.302732 1.341179 13 H 3.854927 4.733177 4.451777 5.692717 2.126800 14 C 3.883230 3.608248 3.010488 4.659482 1.461884 15 H 4.226299 3.598930 2.807564 4.530625 2.183239 16 C 4.446905 4.256360 3.936590 5.302762 2.439953 17 H 5.155062 4.733232 4.451845 5.692758 3.443951 18 C 4.311799 4.941166 4.831161 5.998787 2.502177 19 H 4.075878 4.928592 5.051438 5.905936 3.222542 20 H 5.339362 6.012795 5.835760 7.073012 3.211528 21 C 4.710968 4.941212 4.831202 5.998830 2.918335 22 H 4.682091 4.928720 5.051555 5.906062 3.702703 23 H 5.814099 6.012838 5.835787 7.073056 3.691891 11 12 13 14 15 11 H 0.000000 12 C 2.127771 0.000000 13 H 2.491121 1.088788 0.000000 14 C 2.183239 2.439953 3.443951 0.000000 15 H 2.451204 3.390224 4.302188 1.087731 0.000000 16 C 3.390224 2.841956 3.930633 1.341178 2.127771 17 H 4.302189 3.930633 5.019225 2.126800 2.491121 18 C 3.500171 1.499744 2.192227 2.918335 4.004195 19 H 4.137586 2.131049 2.503547 3.702657 4.763883 20 H 4.126433 2.128597 2.509204 3.691938 4.752724 21 C 4.004194 2.575765 3.542721 2.502177 3.500171 22 H 4.763938 3.317436 4.205216 3.222570 4.137610 23 H 4.752668 3.313307 4.205058 3.211500 4.126409 16 17 18 19 20 16 C 0.000000 17 H 1.088788 0.000000 18 C 2.575765 3.542721 0.000000 19 H 3.317396 4.205170 1.109837 0.000000 20 H 3.313348 4.205103 1.111009 1.767937 0.000000 21 C 1.499744 2.192227 1.543069 2.177468 2.175988 22 H 2.131052 2.503526 2.177467 2.274445 2.878411 23 H 2.128593 2.509225 2.175989 2.878454 2.268586 21 22 23 21 C 0.000000 22 H 1.109837 0.000000 23 H 1.111009 1.767937 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): 1.7489722 0.7994084 0.7733083 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 362.7097356722 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000364 0.000000 0.000175 Rot= 1.000000 0.000000 0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.559799733209E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.06D-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 8 0.000295709 0.000004521 -0.000134965 2 6 0.000318349 0.000000179 -0.000171078 3 1 0.000032910 -0.000001135 -0.000016627 4 6 0.000318337 -0.000000174 -0.000171071 5 1 0.000032909 0.000001134 -0.000016627 6 8 0.000295727 -0.000004524 -0.000134975 7 6 0.000136634 -0.000000002 -0.000040433 8 1 0.000004520 0.000000002 -0.000015335 9 1 0.000004231 -0.000000001 0.000008020 10 6 -0.000237467 -0.000000011 0.000120408 11 1 -0.000021647 -0.000000074 0.000011025 12 6 -0.000225533 0.000000258 0.000110255 13 1 -0.000019893 -0.000000135 0.000009953 14 6 -0.000237365 0.000000013 0.000120335 15 1 -0.000021624 0.000000073 0.000011013 16 6 -0.000225420 -0.000000257 0.000110190 17 1 -0.000019870 0.000000132 0.000009938 18 6 -0.000187116 0.000000490 0.000082748 19 1 -0.000013110 -0.000000355 0.000008929 20 1 -0.000014919 -0.000000031 0.000003239 21 6 -0.000187260 -0.000000480 0.000082857 22 1 -0.000013155 0.000000333 0.000008916 23 1 -0.000014948 0.000000044 0.000003286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318349 RMS 0.000111028 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 = 0.000000030 at pt 16 Maximum DWI gradient std dev = 0.007284672 at pt 143 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 10.57218 # 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 8 0 1.974192 -1.166908 -0.359824 2 6 0 1.147539 0.672823 -1.380526 3 1 0 0.684936 1.449869 -1.947347 4 6 0 1.147471 -0.672620 -1.380645 5 1 0 0.684786 -1.449518 -1.947601 6 8 0 1.974309 1.166848 -0.359617 7 6 0 2.489526 -0.000118 0.347235 8 1 0 2.073115 -0.000188 1.363575 9 1 0 3.582995 -0.000166 0.261897 10 6 0 -0.852867 0.730807 1.545551 11 1 0 -0.277953 1.225303 2.325357 12 6 0 -1.529435 1.420962 0.615669 13 1 0 -1.531997 2.509607 0.597933 14 6 0 -0.852924 -0.731069 1.545405 15 1 0 -0.278031 -1.225767 2.325098 16 6 0 -1.529566 -1.420985 0.615398 17 1 0 -1.532214 -2.509626 0.597445 18 6 0 -2.335130 0.771661 -0.469895 19 1 0 -1.965970 1.137305 -1.450626 20 1 0 -3.382308 1.134573 -0.392373 21 6 0 -2.335244 -0.771403 -0.470010 22 1 0 -1.966217 -1.136954 -1.450825 23 1 0 -3.382469 -1.134174 -0.392458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.260487 0.000000 3 H 3.321134 1.067280 0.000000 4 C 1.403519 1.345443 2.245005 0.000000 5 H 2.064818 2.245005 2.899387 1.067280 0.000000 6 O 2.333757 1.403519 2.064817 2.260487 3.321135 7 C 1.458389 2.288872 3.259465 2.288872 3.259465 8 H 2.083537 2.973167 3.871938 2.973167 3.871937 9 H 2.082324 3.013621 3.922003 3.013622 3.922004 10 C 3.901800 3.544984 3.883584 3.812293 4.395487 11 H 4.243233 4.008844 4.385611 4.400953 5.132222 12 C 4.463638 3.422090 3.387230 3.941342 4.439908 13 H 5.169857 3.803681 3.537837 4.606613 5.202743 14 C 3.436923 3.812327 4.395545 3.544963 3.883530 15 H 3.504965 4.400971 5.132263 4.008810 4.385549 16 C 3.645810 3.941400 4.439987 3.422099 3.387201 17 H 3.874808 4.606672 5.202818 3.803701 3.537821 18 C 4.726566 3.601111 3.429815 3.878649 4.029534 19 H 4.692987 3.148745 2.715093 3.601977 3.736997 20 H 5.830092 4.659310 4.365756 4.976095 5.063350 21 C 4.328950 3.878738 4.029647 3.601154 3.429824 22 H 4.088766 3.602181 3.737218 3.148902 2.715198 23 H 5.356860 4.976192 5.063471 4.659388 4.365830 6 7 8 9 10 6 O 0.000000 7 C 1.458389 0.000000 8 H 2.083537 1.098337 0.000000 9 H 2.082324 1.096794 1.869073 0.000000 10 C 3.436964 3.625163 3.021397 4.675357 0.000000 11 H 3.505023 3.615738 2.820350 4.546049 1.087727 12 C 3.645817 4.271250 3.944287 5.318055 1.341171 13 H 3.874801 4.747022 4.458936 5.707453 2.126811 14 C 3.901852 3.625172 3.021416 4.675360 1.461876 15 H 4.243270 3.615733 2.820365 4.546033 2.183188 16 C 4.463707 4.271285 3.944330 5.318080 2.439941 17 H 5.169926 4.747065 4.458995 5.707482 3.443955 18 C 4.328926 4.953852 4.836320 6.012940 2.502158 19 H 4.088640 4.937356 5.052507 5.917566 3.222005 20 H 5.356814 6.026025 5.842317 7.087393 3.211953 21 C 4.726653 4.953905 4.836366 6.012990 2.918315 22 H 4.693185 4.937515 5.052651 5.917724 3.702209 23 H 5.830167 6.026072 5.842343 7.087443 3.692278 11 12 13 14 15 11 H 0.000000 12 C 2.127798 0.000000 13 H 2.491196 1.088792 0.000000 14 C 2.183188 2.439941 3.443955 0.000000 15 H 2.451070 3.390182 4.302156 1.087727 0.000000 16 C 3.390182 2.841947 3.930631 1.341171 2.127798 17 H 4.302156 3.930631 5.019233 2.126811 2.491196 18 C 3.500172 1.499728 2.192199 2.918315 4.004168 19 H 4.137051 2.130868 2.503625 3.702147 4.763333 20 H 4.126900 2.128685 2.508998 3.692341 4.753145 21 C 4.004168 2.575750 3.542702 2.502158 3.500172 22 H 4.763407 3.317244 4.205159 3.222042 4.137083 23 H 4.753069 3.313423 4.205028 3.211915 4.126867 16 17 18 19 20 16 C 0.000000 17 H 1.088792 0.000000 18 C 2.575751 3.542701 0.000000 19 H 3.317191 4.205098 1.109868 0.000000 20 H 3.313477 4.205089 1.110989 1.768027 0.000000 21 C 1.499728 2.192199 1.543064 2.177416 2.176032 22 H 2.130872 2.503596 2.177414 2.274260 2.878450 23 H 2.128681 2.509027 2.176034 2.878508 2.268747 21 22 23 21 C 0.000000 22 H 1.109868 0.000000 23 H 1.110989 1.768027 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): 1.7463373 0.7922551 0.7671231 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 362.2083964287 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000362 0.000000 0.000171 Rot= 1.000000 0.000000 0.000031 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) = -0.560437794139E-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=1.08D-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 8 0.000248654 0.000004390 -0.000113325 2 6 0.000271918 0.000000195 -0.000144503 3 1 0.000028468 -0.000001180 -0.000013752 4 6 0.000271908 -0.000000188 -0.000144497 5 1 0.000028465 0.000001179 -0.000013751 6 8 0.000248681 -0.000004390 -0.000113341 7 6 0.000115667 -0.000000001 -0.000035240 8 1 0.000004474 0.000000002 -0.000013739 9 1 0.000002738 -0.000000001 0.000006504 10 6 -0.000200654 0.000000019 0.000101251 11 1 -0.000018230 -0.000000044 0.000009195 12 6 -0.000190626 0.000000234 0.000092669 13 1 -0.000016733 -0.000000117 0.000008312 14 6 -0.000200527 -0.000000019 0.000101159 15 1 -0.000018200 0.000000041 0.000009179 16 6 -0.000190489 -0.000000237 0.000092590 17 1 -0.000016706 0.000000113 0.000008295 18 6 -0.000159979 0.000000441 0.000070810 19 1 -0.000011565 -0.000000300 0.000007587 20 1 -0.000012707 -0.000000043 0.000003001 21 6 -0.000160183 -0.000000426 0.000070962 22 1 -0.000011626 0.000000270 0.000007569 23 1 -0.000012749 0.000000061 0.000003065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271918 RMS 0.000094041 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 = 0.000000027 at pt 96 Maximum DWI gradient std dev = 0.008178511 at pt 191 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 10.83008 # 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 8 0 1.983556 -1.166903 -0.363996 2 6 0 1.161014 0.672827 -1.387982 3 1 0 0.700816 1.449840 -1.956830 4 6 0 1.160945 -0.672623 -1.388100 5 1 0 0.700664 -1.449488 -1.957082 6 8 0 1.983674 1.166844 -0.363790 7 6 0 2.495435 -0.000118 0.345614 8 1 0 2.073926 -0.000187 1.359875 9 1 0 3.589304 -0.000167 0.265675 10 6 0 -0.862873 0.730804 1.550544 11 1 0 -0.288724 1.225239 2.330947 12 6 0 -1.538944 1.420957 0.620308 13 1 0 -1.541946 2.509609 0.602872 14 6 0 -0.862922 -0.731066 1.550391 15 1 0 -0.288781 -1.225703 2.330673 16 6 0 -1.539066 -1.420980 0.620032 17 1 0 -1.542143 -2.509629 0.602369 18 6 0 -2.343201 0.771659 -0.466303 19 1 0 -1.972350 1.137211 -1.446463 20 1 0 -3.390450 1.134656 -0.390435 21 6 0 -2.343328 -0.771401 -0.466408 22 1 0 -1.972649 -1.136879 -1.446660 23 1 0 -3.390629 -1.134239 -0.390470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.260472 0.000000 3 H 3.321128 1.067295 0.000000 4 C 1.403493 1.345450 2.244999 0.000000 5 H 2.064847 2.244999 2.899328 1.067295 0.000000 6 O 2.333747 1.403493 2.064846 2.260472 3.321128 7 C 1.458408 2.288862 3.259492 2.288862 3.259492 8 H 2.083537 2.972722 3.871504 2.972721 3.871502 9 H 2.082351 3.013983 3.922424 3.013983 3.922425 10 C 3.920320 3.568531 3.906892 3.834198 4.416080 11 H 4.260085 4.029557 4.406208 4.419811 5.149782 12 C 4.480389 3.447129 3.414528 3.963102 4.460744 13 H 5.184665 3.826651 3.564431 4.625602 5.220835 14 C 3.457929 3.834224 4.416133 3.568499 3.906827 15 H 3.525368 4.419810 5.149808 4.029501 4.406124 16 C 3.666297 3.963153 4.460818 3.447128 3.414487 17 H 3.894526 4.625644 5.220896 3.826649 3.564390 18 C 4.742290 3.624746 3.456536 3.900602 4.052287 19 H 4.704240 3.168129 2.739348 3.618901 3.754563 20 H 5.846180 4.682330 4.392197 4.997679 5.086197 21 C 4.346129 3.900706 4.052417 3.624804 3.456558 22 H 4.101783 3.619161 3.754837 3.168340 2.739499 23 H 5.374349 4.997796 5.086341 4.682433 4.392303 6 7 8 9 10 6 O 0.000000 7 C 1.458408 0.000000 8 H 2.083537 1.098361 0.000000 9 H 2.082351 1.096786 1.869129 0.000000 10 C 3.457981 3.642023 3.032406 4.691170 0.000000 11 H 3.525452 3.632436 2.833154 4.561367 1.087724 12 C 3.666314 4.286155 3.952143 5.333318 1.341164 13 H 3.894541 4.760815 4.466168 5.722098 2.126822 14 C 3.920365 3.642023 3.032417 4.691164 1.461870 15 H 4.260102 3.632407 2.833147 4.561327 2.183140 16 C 4.480451 4.286182 3.952181 5.333334 2.439931 17 H 5.184718 4.760841 4.466214 5.722107 3.443958 18 C 4.346094 4.966613 4.841661 6.027115 2.502141 19 H 4.101608 4.946328 5.053865 5.929337 3.221515 20 H 5.374287 6.039299 5.849005 7.101779 3.212342 21 C 4.742391 4.966677 4.841716 6.027177 2.918298 22 H 4.704492 4.946539 5.054055 5.929547 3.701766 23 H 5.846266 6.039354 5.849029 7.101838 3.692624 11 12 13 14 15 11 H 0.000000 12 C 2.127825 0.000000 13 H 2.491268 1.088796 0.000000 14 C 2.183140 2.439931 3.443958 0.000000 15 H 2.450942 3.390142 4.302125 1.087724 0.000000 16 C 3.390142 2.841937 3.930628 1.341164 2.127825 17 H 4.302125 3.930628 5.019238 2.126822 2.491268 18 C 3.500174 1.499714 2.192172 2.918298 4.004144 19 H 4.136565 2.130703 2.503697 3.701679 4.762827 20 H 4.127327 2.128766 2.508809 3.692713 4.753533 21 C 4.004144 2.575737 3.542683 2.502141 3.500174 22 H 4.762932 3.317074 4.205112 3.221567 4.136610 23 H 4.753426 3.313523 4.204996 3.212288 4.127281 16 17 18 19 20 16 C 0.000000 17 H 1.088796 0.000000 18 C 2.575737 3.542683 0.000000 19 H 3.316998 4.205025 1.109898 0.000000 20 H 3.313600 4.205082 1.110970 1.768109 0.000000 21 C 1.499714 2.192172 1.543060 2.177368 2.176073 22 H 2.130709 2.503657 2.177366 2.274090 2.878479 23 H 2.128760 2.508850 2.176075 2.878562 2.268895 21 22 23 21 C 0.000000 22 H 1.109897 0.000000 23 H 1.110971 1.768109 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): 1.7437742 0.7851860 0.7609835 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 361.7108436453 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000361 0.000000 0.000169 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.560976095869E-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=1.09D-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 8 0.000206577 0.000004373 -0.000094244 2 6 0.000230653 0.000000215 -0.000120960 3 1 0.000024556 -0.000001249 -0.000011177 4 6 0.000230637 -0.000000205 -0.000120948 5 1 0.000024552 0.000001247 -0.000011177 6 8 0.000206615 -0.000004369 -0.000094266 7 6 0.000095894 0.000000001 -0.000029906 8 1 0.000004233 0.000000003 -0.000012426 9 1 0.000001205 -0.000000001 0.000005357 10 6 -0.000167318 0.000000036 0.000083948 11 1 -0.000015121 -0.000000016 0.000007545 12 6 -0.000159427 0.000000231 0.000077083 13 1 -0.000013930 -0.000000099 0.000006875 14 6 -0.000167143 -0.000000039 0.000083821 15 1 -0.000015080 0.000000012 0.000007524 16 6 -0.000159251 -0.000000235 0.000076982 17 1 -0.000013893 0.000000094 0.000006851 18 6 -0.000135748 0.000000381 0.000060252 19 1 -0.000010153 -0.000000251 0.000006379 20 1 -0.000010753 -0.000000044 0.000002784 21 6 -0.000136044 -0.000000359 0.000060475 22 1 -0.000010241 0.000000207 0.000006351 23 1 -0.000010818 0.000000070 0.000002876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230653 RMS 0.000078854 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 = 0.000000025 at pt 24 Maximum DWI gradient std dev = 0.009470197 at pt 192 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 11.08797 # 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 8 0 1.992845 -1.166900 -0.368096 2 6 0 1.174607 0.672831 -1.395493 3 1 0 0.716914 1.449814 -1.966427 4 6 0 1.174536 -0.672626 -1.395610 5 1 0 0.716758 -1.449462 -1.966677 6 8 0 1.992966 1.166840 -0.367891 7 6 0 2.501270 -0.000118 0.344036 8 1 0 2.074707 -0.000185 1.356205 9 1 0 3.595512 -0.000168 0.269473 10 6 0 -0.872791 0.730800 1.555458 11 1 0 -0.299336 1.225179 2.336402 12 6 0 -1.548418 1.420952 0.624907 13 1 0 -1.551822 2.509611 0.607741 14 6 0 -0.872826 -0.731063 1.555295 15 1 0 -0.299358 -1.225644 2.336102 16 6 0 -1.548527 -1.420976 0.624621 17 1 0 -1.551986 -2.509631 0.607214 18 6 0 -2.351375 0.771657 -0.462649 19 1 0 -1.978985 1.137116 -1.442292 20 1 0 -3.398683 1.134742 -0.388287 21 6 0 -2.351527 -0.771400 -0.462736 22 1 0 -1.979380 -1.136818 -1.442484 23 1 0 -3.398894 -1.134290 -0.388233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.260457 0.000000 3 H 3.321122 1.067311 0.000000 4 C 1.403467 1.345457 2.244995 0.000000 5 H 2.064873 2.244995 2.899276 1.067311 0.000000 6 O 2.333740 1.403467 2.064873 2.260457 3.321123 7 C 1.458426 2.288855 3.259520 2.288855 3.259521 8 H 2.083540 2.972368 3.871174 2.972367 3.871172 9 H 2.082377 3.014269 3.922757 3.014270 3.922759 10 C 3.938679 3.592117 3.930371 3.856158 4.436850 11 H 4.276733 4.050263 4.426914 4.438679 5.167459 12 C 4.497063 3.472256 3.442030 3.984976 4.481807 13 H 5.199390 3.849691 3.591194 4.644683 5.239116 14 C 3.478715 3.856170 4.436894 3.592067 3.930287 15 H 3.545466 4.438646 5.167460 4.050168 4.426792 16 C 3.686646 3.985015 4.481873 3.472237 3.441969 17 H 3.914076 4.644697 5.239155 3.849651 3.591110 18 C 4.758066 3.648631 3.483625 3.922807 4.075402 19 H 4.715699 3.187929 2.764123 3.636213 3.772584 20 H 5.862298 4.705614 4.419043 5.019523 5.109430 21 C 4.363364 3.922939 4.075562 3.648716 3.483673 22 H 4.115068 3.636574 3.772955 3.188238 2.764359 23 H 5.391876 5.019678 5.109615 4.705763 4.419209 6 7 8 9 10 6 O 0.000000 7 C 1.458426 0.000000 8 H 2.083540 1.098381 0.000000 9 H 2.082377 1.096779 1.869179 0.000000 10 C 3.478787 3.658698 3.043318 4.706782 0.000000 11 H 3.545596 3.648872 2.845766 4.576408 1.087720 12 C 3.686681 4.300965 3.959983 5.348451 1.341159 13 H 3.914130 4.774499 4.473365 5.736590 2.126833 14 C 3.938711 3.658681 3.043316 4.706759 1.461864 15 H 4.276716 3.648801 2.845721 4.576325 2.183095 16 C 4.497115 4.300979 3.960011 5.348454 2.439922 17 H 5.199419 4.774495 4.473389 5.736567 3.443961 18 C 4.363306 4.979411 4.847079 6.041289 2.502126 19 H 4.114804 4.955498 5.055439 5.941260 3.221065 20 H 5.391783 6.052574 5.855708 7.116139 3.212701 21 C 4.758191 4.979497 4.847150 6.041373 2.918282 22 H 4.716049 4.955801 5.055711 5.941564 3.701377 23 H 5.862403 6.052644 5.855730 7.116215 3.692925 11 12 13 14 15 11 H 0.000000 12 C 2.127851 0.000000 13 H 2.491336 1.088800 0.000000 14 C 2.183095 2.439922 3.443961 0.000000 15 H 2.450823 3.390105 4.302096 1.087720 0.000000 16 C 3.390105 2.841928 3.930625 1.341159 2.127851 17 H 4.302096 3.930624 5.019242 2.126833 2.491336 18 C 3.500176 1.499700 2.192146 2.918283 4.004122 19 H 4.136122 2.130554 2.503766 3.701244 4.762357 20 H 4.127719 2.128840 2.508632 3.693061 4.753897 21 C 4.004121 2.575724 3.542666 2.502126 3.500176 22 H 4.762516 3.316930 4.205078 3.221146 4.136191 23 H 4.753735 3.313605 4.204956 3.212618 4.127648 16 17 18 19 20 16 C 0.000000 17 H 1.088800 0.000000 18 C 2.575724 3.542665 0.000000 19 H 3.316813 4.204945 1.109925 0.000000 20 H 3.313722 4.205088 1.110953 1.768183 0.000000 21 C 1.499700 2.192146 1.543056 2.177326 2.176110 22 H 2.130563 2.503706 2.177323 2.273934 2.878496 23 H 2.128831 2.508694 2.176113 2.878622 2.269032 21 22 23 21 C 0.000000 22 H 1.109924 0.000000 23 H 1.110954 1.768183 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): 1.7412815 0.7782048 0.7548944 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 361.2173939376 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000360 0.000000 0.000167 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) = -0.561425414570E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.10D-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=2.86D-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 8 0.000169041 0.000004490 -0.000077519 2 6 0.000194199 0.000000240 -0.000100148 3 1 0.000021152 -0.000001354 -0.000008858 4 6 0.000194172 -0.000000225 -0.000100128 5 1 0.000021147 0.000001350 -0.000008857 6 8 0.000169102 -0.000004479 -0.000077556 7 6 0.000077371 0.000000004 -0.000024642 8 1 0.000003872 0.000000003 -0.000011419 9 1 -0.000000397 -0.000000001 0.000004504 10 6 -0.000137321 0.000000032 0.000068448 11 1 -0.000012312 0.000000008 0.000006076 12 6 -0.000131673 0.000000244 0.000063351 13 1 -0.000011456 -0.000000082 0.000005625 14 6 -0.000137062 -0.000000041 0.000068255 15 1 -0.000012248 -0.000000014 0.000006042 16 6 -0.000131418 -0.000000256 0.000063209 17 1 -0.000011403 0.000000074 0.000005589 18 6 -0.000114140 0.000000315 0.000050923 19 1 -0.000008857 -0.000000213 0.000005292 20 1 -0.000009031 -0.000000034 0.000002577 21 6 -0.000114609 -0.000000279 0.000051271 22 1 -0.000008994 0.000000144 0.000005248 23 1 -0.000009134 0.000000074 0.000002717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194199 RMS 0.000065342 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 = 0.000000023 at pt 34 Maximum DWI gradient std dev = 0.011388960 at pt 288 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 11.34587 # 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 8 0 2.002034 -1.166896 -0.372111 2 6 0 1.188361 0.672835 -1.403096 3 1 0 0.733317 1.449792 -1.976209 4 6 0 1.188288 -0.672629 -1.403211 5 1 0 0.733152 -1.449438 -1.976452 6 8 0 2.002158 1.166838 -0.371909 7 6 0 2.506942 -0.000118 0.342560 8 1 0 2.075280 -0.000182 1.352584 9 1 0 3.601537 -0.000171 0.273448 10 6 0 -0.882573 0.730797 1.560264 11 1 0 -0.309718 1.225123 2.341676 12 6 0 -1.557848 1.420947 0.629462 13 1 0 -1.561624 2.509612 0.612545 14 6 0 -0.882582 -0.731062 1.560082 15 1 0 -0.309670 -1.225589 2.341325 16 6 0 -1.557934 -1.420971 0.629158 17 1 0 -1.561726 -2.509633 0.611971 18 6 0 -2.359673 0.771655 -0.458913 19 1 0 -1.985912 1.137009 -1.438102 20 1 0 -3.407024 1.134839 -0.385891 21 6 0 -2.359875 -0.771398 -0.458963 22 1 0 -1.986496 -1.136781 -1.438284 23 1 0 -3.407300 -1.134318 -0.385661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.260444 0.000000 3 H 3.321119 1.067326 0.000000 4 C 1.403442 1.345464 2.244993 0.000000 5 H 2.064897 2.244993 2.899230 1.067326 0.000000 6 O 2.333734 1.403443 2.064897 2.260444 3.321119 7 C 1.458444 2.288851 3.259551 2.288851 3.259551 8 H 2.083545 2.972096 3.870937 2.972095 3.870934 9 H 2.082404 3.014491 3.923014 3.014491 3.923017 10 C 3.956800 3.615748 3.954073 3.878177 4.457842 11 H 4.293086 4.070944 4.447755 4.457540 5.185276 12 C 4.513628 3.497518 3.469840 4.007004 4.503174 13 H 5.214012 3.872851 3.618234 4.663898 5.257659 14 C 3.499189 3.878164 4.457869 3.615663 3.953951 15 H 3.565130 4.457443 5.185227 4.070773 4.447559 16 C 3.706813 4.007021 4.503226 3.497467 3.469739 17 H 3.933414 4.663859 5.257655 3.872741 3.618068 18 C 4.773887 3.672845 3.511216 3.945336 4.098993 19 H 4.727370 3.208223 2.789552 3.653978 3.791153 20 H 5.878442 4.729241 4.446429 5.041703 5.133169 21 C 4.380663 3.945526 4.099214 3.672985 3.511313 22 H 4.128680 3.654540 3.791715 3.208725 2.789957 23 H 5.409449 5.041932 5.133437 4.729481 4.446713 6 7 8 9 10 6 O 0.000000 7 C 1.458444 0.000000 8 H 2.083545 1.098400 0.000000 9 H 2.082404 1.096775 1.869224 0.000000 10 C 3.499300 3.675031 3.053908 4.722019 0.000000 11 H 3.565349 3.664867 2.857951 4.590951 1.087716 12 C 3.706880 4.315583 3.967635 5.363355 1.341154 13 H 3.933540 4.787992 4.480379 5.750846 2.126844 14 C 3.956809 3.674984 3.053880 4.721965 1.461859 15 H 4.293005 3.664716 2.857834 4.590785 2.183053 16 C 4.513662 4.315574 3.967647 5.363333 2.439913 17 H 5.213993 4.787933 4.480364 5.750764 3.443965 18 C 4.380561 4.992187 4.852428 6.055419 2.502113 19 H 4.128240 4.964832 5.057115 5.953333 3.220646 20 H 5.409295 6.065786 5.862271 7.130421 3.213039 21 C 4.774062 4.992316 4.852533 6.055547 2.918268 22 H 4.727915 4.965319 5.057551 5.953824 3.701052 23 H 5.878584 6.065886 5.862290 7.130534 3.693172 11 12 13 14 15 11 H 0.000000 12 C 2.127875 0.000000 13 H 2.491401 1.088804 0.000000 14 C 2.183053 2.439913 3.443965 0.000000 15 H 2.450712 3.390070 4.302069 1.087716 0.000000 16 C 3.390070 2.841918 3.930621 1.341154 2.127875 17 H 4.302070 3.930620 5.019245 2.126844 2.491401 18 C 3.500179 1.499688 2.192122 2.918269 4.004101 19 H 4.135712 2.130418 2.503839 3.700828 4.761904 20 H 4.128085 2.128909 2.508461 3.693400 4.754254 21 C 4.004101 2.575712 3.542649 2.502112 3.500178 22 H 4.762171 3.316819 4.205068 3.220781 4.135829 23 H 4.753982 3.313658 4.204898 3.212901 4.127965 16 17 18 19 20 16 C 0.000000 17 H 1.088803 0.000000 18 C 2.575712 3.542649 0.000000 19 H 3.316624 4.204846 1.109951 0.000000 20 H 3.313854 4.205119 1.110936 1.768251 0.000000 21 C 1.499688 2.192122 1.543053 2.177287 2.176143 22 H 2.130434 2.503737 2.177282 2.273791 2.878487 23 H 2.128892 2.508566 2.176148 2.878699 2.269157 21 22 23 21 C 0.000000 22 H 1.109949 0.000000 23 H 1.110938 1.768250 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): 1.7388561 0.7713182 0.7488636 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 360.7285322035 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Endo_PM6.chk" B after Tr= -0.000361 0.000000 0.000166 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561795795335E-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=1.11D-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 8 0.000135626 0.000004787 -0.000063005 2 6 0.000162267 0.000000277 -0.000081784 3 1 0.000018248 -0.000001512 -0.000006735 4 6 0.000162226 -0.000000253 -0.000081751 5 1 0.000018238 0.000001504 -0.000006734 6 8 0.000135729 -0.000004764 -0.000063068 7 6 0.000060092 0.000000010 -0.000019622 8 1 0.000003458 0.000000004 -0.000010770 9 1 -0.000002130 0.000000000 0.000003885 10 6 -0.000110541 0.000000013 0.000054716 11 1 -0.000009799 0.000000027 0.000004785 12 6 -0.000107135 0.000000272 0.000051362 13 1 -0.000009290 -0.000000066 0.000004546 14 6 -0.000110111 -0.000000032 0.000054397 15 1 -0.000009695 -0.000000038 0.000004728 16 6 -0.000106717 -0.000000291 0.000051121 17 1 -0.000009202 0.000000052 0.000004488 18 6 -0.000094866 0.000000246 0.000042659 19 1 -0.000007650 -0.000000190 0.000004324 20 1 -0.000007509 -0.000000011 0.000002357 21 6 -0.000095674 -0.000000184 0.000043257 22 1 -0.000007884 0.000000071 0.000004248 23 1 -0.000007684 0.000000079 0.000002599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162267 RMS 0.000053396 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 = 0.000000022 at pt 46 Maximum DWI gradient std dev = 0.014360699 at pt 385 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 11.60376 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001295 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 -0.05003 -11.60376 2 -0.04999 -11.34587 3 -0.04994 -11.08797 4 -0.04989 -10.83008 5 -0.04983 -10.57218 6 -0.04975 -10.31428 7 -0.04966 -10.05638 8 -0.04956 -9.79849 9 -0.04945 -9.54059 10 -0.04931 -9.28270 11 -0.04916 -9.02480 12 -0.04899 -8.76691 13 -0.04880 -8.50902 14 -0.04858 -8.25113 15 -0.04833 -7.99324 16 -0.04806 -7.73535 17 -0.04775 -7.47746 18 -0.04741 -7.21958 19 -0.04703 -6.96170 20 -0.04661 -6.70383 21 -0.04614 -6.44597 22 -0.04562 -6.18811 23 -0.04504 -5.93026 24 -0.04440 -5.67242 25 -0.04368 -5.41458 26 -0.04288 -5.15674 27 -0.04198 -4.89889 28 -0.04098 -4.64104 29 -0.03985 -4.38319 30 -0.03860 -4.12533 31 -0.03720 -3.86747 32 -0.03565 -3.60960 33 -0.03392 -3.35173 34 -0.03201 -3.09387 35 -0.02990 -2.83600 36 -0.02760 -2.57813 37 -0.02507 -2.32027 38 -0.02234 -2.06242 39 -0.01940 -1.80458 40 -0.01626 -1.54675 41 -0.01298 -1.28893 42 -0.00961 -1.03112 43 -0.00630 -0.77333 44 -0.00328 -0.51555 45 -0.00096 -0.25779 46 0.00000 0.00000 47 -0.00122 0.25789 48 -0.00505 0.51572 49 -0.01118 0.77357 50 -0.01890 1.03141 51 -0.02759 1.28924 52 -0.03682 1.54708 53 -0.04628 1.80493 54 -0.05571 2.06278 55 -0.06492 2.32063 56 -0.07370 2.57849 57 -0.08185 2.83634 58 -0.08916 3.09417 59 -0.09540 3.35197 60 -0.10036 3.60965 61 -0.10389 3.86685 62 -0.10601 4.12209 63 -0.10712 4.37527 64 -0.10767 4.63033 65 -0.10785 4.87062 66 -0.10790 5.12171 -------------------------------------------------------------------------- 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 8 0 2.002034 -1.166896 -0.372111 2 6 0 1.188361 0.672835 -1.403096 3 1 0 0.733317 1.449792 -1.976209 4 6 0 1.188288 -0.672629 -1.403211 5 1 0 0.733152 -1.449438 -1.976452 6 8 0 2.002158 1.166838 -0.371909 7 6 0 2.506942 -0.000118 0.342560 8 1 0 2.075280 -0.000182 1.352584 9 1 0 3.601537 -0.000171 0.273448 10 6 0 -0.882573 0.730797 1.560264 11 1 0 -0.309718 1.225123 2.341676 12 6 0 -1.557848 1.420947 0.629462 13 1 0 -1.561624 2.509612 0.612545 14 6 0 -0.882582 -0.731062 1.560082 15 1 0 -0.309670 -1.225589 2.341325 16 6 0 -1.557934 -1.420971 0.629158 17 1 0 -1.561726 -2.509633 0.611971 18 6 0 -2.359673 0.771655 -0.458913 19 1 0 -1.985912 1.137009 -1.438102 20 1 0 -3.407024 1.134839 -0.385891 21 6 0 -2.359875 -0.771398 -0.458963 22 1 0 -1.986496 -1.136781 -1.438284 23 1 0 -3.407300 -1.134318 -0.385661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.260444 0.000000 3 H 3.321119 1.067326 0.000000 4 C 1.403442 1.345464 2.244993 0.000000 5 H 2.064897 2.244993 2.899230 1.067326 0.000000 6 O 2.333734 1.403443 2.064897 2.260444 3.321119 7 C 1.458444 2.288851 3.259551 2.288851 3.259551 8 H 2.083545 2.972096 3.870937 2.972095 3.870934 9 H 2.082404 3.014491 3.923014 3.014491 3.923017 10 C 3.956800 3.615748 3.954073 3.878177 4.457842 11 H 4.293086 4.070944 4.447755 4.457540 5.185276 12 C 4.513628 3.497518 3.469840 4.007004 4.503174 13 H 5.214012 3.872851 3.618234 4.663898 5.257659 14 C 3.499189 3.878164 4.457869 3.615663 3.953951 15 H 3.565130 4.457443 5.185227 4.070773 4.447559 16 C 3.706813 4.007021 4.503226 3.497467 3.469739 17 H 3.933414 4.663859 5.257655 3.872741 3.618068 18 C 4.773887 3.672845 3.511216 3.945336 4.098993 19 H 4.727370 3.208223 2.789552 3.653978 3.791153 20 H 5.878442 4.729241 4.446429 5.041703 5.133169 21 C 4.380663 3.945526 4.099214 3.672985 3.511313 22 H 4.128680 3.654540 3.791715 3.208725 2.789957 23 H 5.409449 5.041932 5.133437 4.729481 4.446713 6 7 8 9 10 6 O 0.000000 7 C 1.458444 0.000000 8 H 2.083545 1.098400 0.000000 9 H 2.082404 1.096775 1.869224 0.000000 10 C 3.499300 3.675031 3.053908 4.722019 0.000000 11 H 3.565349 3.664867 2.857951 4.590951 1.087716 12 C 3.706880 4.315583 3.967635 5.363355 1.341154 13 H 3.933540 4.787992 4.480379 5.750846 2.126844 14 C 3.956809 3.674984 3.053880 4.721965 1.461859 15 H 4.293005 3.664716 2.857834 4.590785 2.183053 16 C 4.513662 4.315574 3.967647 5.363333 2.439913 17 H 5.213993 4.787933 4.480364 5.750764 3.443965 18 C 4.380561 4.992187 4.852428 6.055419 2.502113 19 H 4.128240 4.964832 5.057115 5.953333 3.220646 20 H 5.409295 6.065786 5.862271 7.130421 3.213039 21 C 4.774062 4.992316 4.852533 6.055547 2.918268 22 H 4.727915 4.965319 5.057551 5.953824 3.701052 23 H 5.878584 6.065886 5.862290 7.130534 3.693172 11 12 13 14 15 11 H 0.000000 12 C 2.127875 0.000000 13 H 2.491401 1.088804 0.000000 14 C 2.183053 2.439913 3.443965 0.000000 15 H 2.450712 3.390070 4.302069 1.087716 0.000000 16 C 3.390070 2.841918 3.930621 1.341154 2.127875 17 H 4.302070 3.930620 5.019245 2.126844 2.491401 18 C 3.500179 1.499688 2.192122 2.918269 4.004101 19 H 4.135712 2.130418 2.503839 3.700828 4.761904 20 H 4.128085 2.128909 2.508461 3.693400 4.754254 21 C 4.004101 2.575712 3.542649 2.502112 3.500178 22 H 4.762171 3.316819 4.205068 3.220781 4.135829 23 H 4.753982 3.313658 4.204898 3.212901 4.127965 16 17 18 19 20 16 C 0.000000 17 H 1.088803 0.000000 18 C 2.575712 3.542649 0.000000 19 H 3.316624 4.204846 1.109951 0.000000 20 H 3.313854 4.205119 1.110936 1.768251 0.000000 21 C 1.499688 2.192122 1.543053 2.177287 2.176143 22 H 2.130434 2.503737 2.177282 2.273791 2.878487 23 H 2.128892 2.508566 2.176148 2.878699 2.269157 21 22 23 21 C 0.000000 22 H 1.109949 0.000000 23 H 1.110938 1.768250 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): 1.7388561 0.7713182 0.7488636 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17686 -1.07175 -1.06692 -0.97583 -0.95399 Alpha occ. eigenvalues -- -0.94897 -0.88186 -0.81062 -0.79877 -0.76023 Alpha occ. eigenvalues -- -0.65695 -0.63378 -0.62701 -0.58865 -0.57864 Alpha occ. eigenvalues -- -0.57441 -0.57337 -0.53426 -0.51070 -0.50330 Alpha occ. eigenvalues -- -0.49019 -0.48527 -0.46285 -0.46276 -0.45723 Alpha occ. eigenvalues -- -0.42838 -0.41701 -0.41268 -0.32135 -0.31696 Alpha virt. eigenvalues -- 0.02288 0.03219 0.05458 0.07658 0.08243 Alpha virt. eigenvalues -- 0.10452 0.14573 0.15272 0.15702 0.16996 Alpha virt. eigenvalues -- 0.17099 0.17972 0.18263 0.18745 0.19427 Alpha virt. eigenvalues -- 0.20492 0.20647 0.21213 0.21676 0.21719 Alpha virt. eigenvalues -- 0.22195 0.22878 0.23244 0.23602 0.24228 Alpha virt. eigenvalues -- 0.24238 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.396647 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.021485 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.814849 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.021478 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.814848 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.396647 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.797009 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867523 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.869915 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.163048 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859979 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.127558 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.866069 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.163046 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.859979 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.127560 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.866069 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.254877 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.866641 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.861628 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.254878 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.866643 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861624 Mulliken charges: 1 1 O -0.396647 2 C -0.021485 3 H 0.185151 4 C -0.021478 5 H 0.185152 6 O -0.396647 7 C 0.202991 8 H 0.132477 9 H 0.130085 10 C -0.163048 11 H 0.140021 12 C -0.127558 13 H 0.133931 14 C -0.163046 15 H 0.140021 16 C -0.127560 17 H 0.133931 18 C -0.254877 19 H 0.133359 20 H 0.138372 21 C -0.254878 22 H 0.133357 23 H 0.138376 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.396647 2 C 0.163666 4 C 0.163673 6 O -0.396647 7 C 0.465553 10 C -0.023027 12 C 0.006373 14 C -0.023025 16 C 0.006371 18 C 0.016854 21 C 0.016855 APT charges: 1 1 O -0.396647 2 C -0.021485 3 H 0.185151 4 C -0.021478 5 H 0.185152 6 O -0.396647 7 C 0.202991 8 H 0.132477 9 H 0.130085 10 C -0.163048 11 H 0.140021 12 C -0.127558 13 H 0.133931 14 C -0.163046 15 H 0.140021 16 C -0.127560 17 H 0.133931 18 C -0.254877 19 H 0.133359 20 H 0.138372 21 C -0.254878 22 H 0.133357 23 H 0.138376 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.396647 2 C 0.163666 4 C 0.163673 6 O -0.396647 7 C 0.465553 10 C -0.023027 12 C 0.006373 14 C -0.023025 16 C 0.006371 18 C 0.016854 21 C 0.016855 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8726 Y= 0.0001 Z= -0.8205 Tot= 1.1978 N-N= 3.607285322035D+02 E-N=-6.454701557059D+02 KE=-3.713611700098D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 38.451 -0.001 77.951 24.594 0.001 53.048 This type of calculation cannot be archived. ASKING FOR EFFICIENCY AND ADAPTABILITY IN THE SAME PROGRAM IS LIKE ASKING FOR A BEAUTIFUL AND MODEST WIFE ... WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 11 minutes 59.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 17:46:27 2017.