Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9940. 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 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Wr ite Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcfc) pm6 geom=connectivity int egral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,131=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=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,131=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=1,18=20,25=1/1,2,3,16; 1/14=-1,18=10,26=1,42=200,44=3,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/5=20,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.60031 -0.70435 1.45237 C 0.99074 -1.35673 0.2907 C 0.99028 1.35661 0.29127 C 0.60016 0.70356 1.4527 H 0.13847 -1.25002 2.26991 H 0.1383 1.24875 2.27056 C -0.62244 -0.69941 -0.95618 H -0.29505 -1.41387 -1.68704 C -0.62251 0.69996 -0.95571 H -0.29536 1.4149 -1.68625 H 0.83583 2.43002 0.18953 H 0.83637 -2.43007 0.18823 C 2.0808 0.77158 -0.57413 H 2.01798 1.15735 -1.60844 H 3.05432 1.13745 -0.18252 C 2.08123 -0.77098 -0.57422 H 2.01909 -1.15668 -1.60859 H 3.05478 -1.13633 -0.18218 O -1.74899 -1.16429 -0.24419 O -1.74925 1.16422 -0.24354 C -2.40387 -0.00025 0.32815 H -3.44943 -0.00028 -0.00436 H -2.23754 -0.00055 1.41333 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 = All updating Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600310 -0.704347 1.452365 2 6 0 0.990742 -1.356734 0.290699 3 6 0 0.990277 1.356611 0.291274 4 6 0 0.600155 0.703557 1.452699 5 1 0 0.138467 -1.250020 2.269908 6 1 0 0.138300 1.248748 2.270555 7 6 0 -0.622444 -0.699410 -0.956175 8 1 0 -0.295048 -1.413868 -1.687039 9 6 0 -0.622511 0.699957 -0.955710 10 1 0 -0.295364 1.414895 -1.686245 11 1 0 0.835827 2.430024 0.189526 12 1 0 0.836365 -2.430071 0.188227 13 6 0 2.080801 0.771581 -0.574133 14 1 0 2.017976 1.157345 -1.608441 15 1 0 3.054318 1.137448 -0.182518 16 6 0 2.081227 -0.770982 -0.574220 17 1 0 2.019087 -1.156682 -1.608585 18 1 0 3.054778 -1.136333 -0.182180 19 8 0 -1.748986 -1.164292 -0.244189 20 8 0 -1.749245 1.164224 -0.243543 21 6 0 -2.403872 -0.000253 0.328146 22 1 0 -3.449430 -0.000276 -0.004355 23 1 0 -2.237543 -0.000554 1.413329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388349 0.000000 3 C 2.397447 2.713345 0.000000 4 C 1.407904 2.397416 1.388374 0.000000 5 H 1.086018 2.157552 3.381582 2.167360 0.000000 6 H 2.167364 3.381571 2.157557 1.086016 2.498768 7 C 2.701151 2.142228 2.895552 3.043968 3.360025 8 H 3.340800 2.359654 3.638865 3.891379 3.983994 9 C 3.044041 2.895876 2.141786 2.700992 3.845271 10 H 3.891567 3.639272 2.359418 3.340797 4.789690 11 H 3.387405 3.791276 1.089230 2.152170 4.284510 12 H 2.152183 1.089213 3.791209 3.387375 2.492585 13 C 2.911514 2.542811 1.510110 2.510973 3.993507 14 H 3.852818 3.313991 2.169053 3.403927 4.936553 15 H 3.476666 3.271578 2.129032 2.980791 4.496286 16 C 2.510897 1.510082 2.542814 2.911398 3.477479 17 H 3.403961 2.169054 3.314296 3.852962 4.311398 18 H 2.980396 2.128952 3.271252 3.476090 3.811893 19 O 2.934116 2.798079 3.761015 3.447717 3.144918 20 O 3.447908 3.761406 2.797860 2.934132 3.963517 21 C 3.284011 3.655796 3.655501 3.283922 3.434508 22 H 4.360980 4.652114 4.651832 4.360909 4.427995 23 H 2.924082 3.677138 3.676918 2.924013 2.817857 6 7 8 9 10 6 H 0.000000 7 C 3.845236 0.000000 8 H 4.789558 1.073220 0.000000 9 C 3.359880 1.399367 2.260604 0.000000 10 H 3.983960 2.260590 2.828763 1.073239 0.000000 11 H 2.492517 3.637656 4.424464 2.536030 2.414249 12 H 4.284518 2.536329 2.414412 3.637855 4.424728 13 C 3.477535 3.101178 3.414587 2.731049 2.701260 14 H 4.311397 3.293146 3.459392 2.758158 2.328933 15 H 3.812232 4.182245 4.471135 3.782631 3.682192 16 C 3.993372 2.731455 2.701546 3.101515 3.415090 17 H 4.936718 2.759062 2.329704 3.294145 3.460596 18 H 4.495594 3.783111 3.682792 4.182435 4.471513 19 O 3.963401 1.411431 2.063502 2.291426 3.293136 20 O 3.144942 2.291431 3.293164 1.411473 2.063491 21 C 3.434472 2.304731 3.241360 2.304740 3.241330 22 H 4.427989 3.063756 3.844450 3.063801 3.844424 23 H 2.817840 2.951524 3.922120 2.951506 3.922106 11 12 13 14 15 11 H 0.000000 12 H 4.860095 0.000000 13 C 2.209880 3.518578 0.000000 14 H 2.499975 4.182556 1.105692 0.000000 15 H 2.594392 4.217103 1.111286 1.762855 0.000000 16 C 3.518632 2.209883 1.542563 2.189077 2.177715 17 H 4.183033 2.499777 2.189086 2.314027 2.892819 18 H 4.216730 2.594671 2.177704 2.893119 2.273781 19 O 4.448424 2.910880 4.303921 4.630463 5.326682 20 O 2.910738 4.448681 3.864287 4.006863 4.804025 21 C 4.052297 4.052497 4.639195 4.964186 5.598837 22 H 4.930251 4.930419 5.612830 5.814268 6.604915 23 H 4.104998 4.105160 4.816045 5.346145 5.643188 16 17 18 19 20 16 C 0.000000 17 H 1.105684 0.000000 18 H 1.111296 1.762867 0.000000 19 O 3.864472 4.007494 4.804246 0.000000 20 O 4.304287 4.631444 5.326816 2.328516 0.000000 21 C 4.639440 4.964959 5.598926 1.453076 1.453056 22 H 5.613101 5.815110 6.605071 2.074600 2.074584 23 H 4.816190 5.346728 5.643076 2.083348 2.083355 21 22 23 21 C 0.000000 22 H 1.097155 0.000000 23 H 1.097856 1.865073 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9533355 1.0814931 0.9943488 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1448397388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615376542765E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-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=2.37D-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=8.29D-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=5.94D-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 -1.05742 -0.96428 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80107 -0.78771 -0.76551 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62155 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55264 -0.52880 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42938 -0.42392 -0.38879 -0.30844 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08346 0.08935 Alpha virt. eigenvalues -- 0.11346 0.14397 0.14882 0.16243 0.16810 Alpha virt. eigenvalues -- 0.17375 0.18489 0.18559 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21799 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174435 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.096691 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096630 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.174494 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856689 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856687 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.993869 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.825331 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.993837 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.825338 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867944 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867938 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.264560 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870737 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857828 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.264550 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.870736 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857819 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425863 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425902 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.786547 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871908 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.873668 Mulliken charges: 1 1 C -0.174435 2 C -0.096691 3 C -0.096630 4 C -0.174494 5 H 0.143311 6 H 0.143313 7 C 0.006131 8 H 0.174669 9 C 0.006163 10 H 0.174662 11 H 0.132056 12 H 0.132062 13 C -0.264560 14 H 0.129263 15 H 0.142172 16 C -0.264550 17 H 0.129264 18 H 0.142181 19 O -0.425863 20 O -0.425902 21 C 0.213453 22 H 0.128092 23 H 0.126332 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031124 2 C 0.035371 3 C 0.035426 4 C -0.031180 7 C 0.180801 9 C 0.180824 13 C 0.006875 16 C 0.006896 19 O -0.425863 20 O -0.425902 21 C 0.467877 APT charges: 1 1 C -0.174435 2 C -0.096691 3 C -0.096630 4 C -0.174494 5 H 0.143311 6 H 0.143313 7 C 0.006131 8 H 0.174669 9 C 0.006163 10 H 0.174662 11 H 0.132056 12 H 0.132062 13 C -0.264560 14 H 0.129263 15 H 0.142172 16 C -0.264550 17 H 0.129264 18 H 0.142181 19 O -0.425863 20 O -0.425902 21 C 0.213453 22 H 0.128092 23 H 0.126332 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031124 2 C 0.035371 3 C 0.035426 4 C -0.031180 7 C 0.180801 9 C 0.180824 13 C 0.006875 16 C 0.006896 19 O -0.425863 20 O -0.425902 21 C 0.467877 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1530 Y= 0.0003 Z= -0.8206 Tot= 1.4152 N-N= 3.821448397388D+02 E-N=-6.880821937032D+02 KE=-3.752899705755D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.130 -0.003 83.073 0.864 0.007 68.598 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008275 -0.000023353 -0.000000564 2 6 -0.000013222 -0.000000313 -0.000016948 3 6 -0.000001808 0.000000534 -0.000011549 4 6 -0.000002409 0.000027987 -0.000001089 5 1 0.000002827 -0.000001199 0.000002040 6 1 0.000002535 0.000000703 0.000001615 7 6 0.000014691 0.000003094 0.000015941 8 1 0.000004128 -0.000002284 -0.000000785 9 6 0.000005261 0.000002914 0.000014725 10 1 -0.000000858 -0.000000911 -0.000003882 11 1 0.000000915 -0.000000963 0.000001340 12 1 0.000003841 -0.000002907 0.000003998 13 6 0.000003223 0.000000151 0.000004391 14 1 0.000000687 -0.000000336 -0.000000121 15 1 -0.000000403 -0.000000092 0.000000760 16 6 0.000006413 0.000000642 0.000001264 17 1 -0.000003296 0.000001439 -0.000001316 18 1 0.000001626 -0.000000506 -0.000003371 19 8 -0.000011488 -0.000000547 -0.000001648 20 8 -0.000003201 -0.000002514 -0.000002152 21 6 -0.000001537 -0.000001475 -0.000002802 22 1 -0.000000341 -0.000000001 0.000000731 23 1 0.000000690 -0.000000064 -0.000000578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027987 RMS 0.000006719 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2579 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.639524 -0.709967 1.445139 2 6 0 1.040971 -1.360655 0.299292 3 6 0 1.040513 1.360538 0.299873 4 6 0 0.639369 0.709187 1.445476 5 1 0 0.165628 -1.247457 2.261432 6 1 0 0.165466 1.246193 2.262083 7 6 0 -0.597344 -0.692370 -0.971760 8 1 0 -0.242561 -1.420651 -1.675394 9 6 0 -0.597416 0.692929 -0.971304 10 1 0 -0.242876 1.421684 -1.674596 11 1 0 0.875183 2.431094 0.185436 12 1 0 0.875727 -2.431132 0.184140 13 6 0 2.117909 0.771474 -0.578260 14 1 0 2.051971 1.157754 -1.611875 15 1 0 3.093717 1.136596 -0.189810 16 6 0 2.118336 -0.770867 -0.578348 17 1 0 2.053086 -1.157083 -1.612022 18 1 0 3.094178 -1.135470 -0.189470 19 8 0 -1.711224 -1.164698 -0.247638 20 8 0 -1.711483 1.164638 -0.246992 21 6 0 -2.366896 -0.000249 0.324485 22 1 0 -3.412440 -0.000272 -0.007861 23 1 0 -2.199877 -0.000549 1.409538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377506 0.000000 3 C 2.399878 2.721193 0.000000 4 C 1.419154 2.399848 1.377526 0.000000 5 H 1.086189 2.151519 3.378575 2.172250 0.000000 6 H 2.172254 3.378567 2.151522 1.086188 2.493650 7 C 2.715060 2.178590 2.917886 3.055626 3.368053 8 H 3.319770 2.355937 3.644581 3.879928 3.961719 9 C 3.055705 2.918207 2.178166 2.714908 3.846806 10 H 3.880118 3.644984 2.355707 3.319767 4.773207 11 H 3.392440 3.797079 1.089275 2.146688 4.283102 12 H 2.146700 1.089259 3.797013 3.392409 2.494087 13 C 2.911088 2.544773 1.509601 2.507084 3.993912 14 H 3.850807 3.319196 2.172314 3.397653 4.934149 15 H 3.479355 3.269442 2.122636 2.980044 4.501777 16 C 2.507009 1.509575 2.544771 2.910974 3.479160 17 H 3.397691 2.172312 3.319497 3.850955 4.309792 18 H 2.979652 2.122559 3.269106 3.478778 3.820453 19 O 2.932284 2.812847 3.774737 3.450125 3.134463 20 O 3.450316 3.775121 2.812636 2.932300 3.953978 21 C 3.286050 3.669455 3.669166 3.285962 3.423590 22 H 4.362716 4.666676 4.666401 4.362646 4.416757 23 H 2.926899 3.685870 3.685654 2.926830 2.806443 6 7 8 9 10 6 H 0.000000 7 C 3.846771 0.000000 8 H 4.773077 1.073016 0.000000 9 C 3.367919 1.385299 2.255856 0.000000 10 H 3.961689 2.255848 2.842335 1.073034 0.000000 11 H 2.494023 3.641904 4.421309 2.554959 2.393467 12 H 4.283111 2.555256 2.393638 3.642109 4.421580 13 C 3.479215 3.109707 3.403077 2.744748 2.682915 14 H 4.309787 3.294172 3.452112 2.765075 2.310826 15 H 3.820790 4.192909 4.458388 3.798952 3.663157 16 C 3.993780 2.745150 2.683200 3.110052 3.403581 17 H 4.934322 2.765985 2.311597 3.295182 3.453317 18 H 4.501087 3.799428 3.663758 4.193111 4.458764 19 O 3.953866 1.410028 2.064213 2.283646 3.298731 20 O 3.134493 2.283654 3.298755 1.410065 2.064202 21 C 3.423560 2.300130 3.244974 2.300136 3.244947 22 H 4.416756 3.054975 3.853087 3.055014 3.853064 23 H 2.806430 2.952510 3.919768 2.952491 3.919756 11 12 13 14 15 11 H 0.000000 12 H 4.862226 0.000000 13 C 2.209510 3.518659 0.000000 14 H 2.497308 4.182023 1.105404 0.000000 15 H 2.595848 4.217583 1.111939 1.762938 0.000000 16 C 3.518714 2.209513 1.542341 2.189100 2.177325 17 H 4.182502 2.497113 2.189109 2.314837 2.892501 18 H 4.217212 2.596122 2.177314 2.892803 2.272067 19 O 4.450480 2.912491 4.303526 4.627803 5.327922 20 O 2.912344 4.450740 3.863749 4.003315 4.805622 21 C 4.054854 4.055057 4.639394 4.961536 5.601357 22 H 4.932810 4.932983 5.612995 5.811512 6.607243 23 H 4.106983 4.107149 4.815666 5.343109 5.645631 16 17 18 19 20 16 C 0.000000 17 H 1.105397 0.000000 18 H 1.111949 1.762950 0.000000 19 O 3.863936 4.003953 4.805843 0.000000 20 O 4.303892 4.628788 5.328056 2.329336 0.000000 21 C 4.639640 4.962314 5.601447 1.453674 1.453655 22 H 5.613266 5.812360 6.607401 2.075456 2.075441 23 H 4.815812 5.343697 5.645520 2.083328 2.083334 21 22 23 21 C 0.000000 22 H 1.097095 0.000000 23 H 1.097832 1.865296 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9490986 1.0784465 0.9918070 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9801349893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.071564 0.000008 -0.007556 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710630627327E-02 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000538770 -0.002570219 -0.000940852 2 6 0.008144388 -0.003132176 0.007014631 3 6 0.008160194 0.003131016 0.007024873 4 6 0.000544860 0.002575603 -0.000940114 5 1 -0.000525176 0.000158322 -0.000254126 6 1 -0.000525248 -0.000158803 -0.000254375 7 6 -0.007908281 0.002543667 -0.007677516 8 1 0.000604437 -0.000106972 0.000966616 9 6 -0.007921918 -0.002535455 -0.007683690 10 1 0.000599593 0.000103506 0.000963771 11 1 0.000201176 0.000069401 0.000085092 12 1 0.000204370 -0.000073351 0.000087893 13 6 -0.000328594 -0.000037320 0.000161555 14 1 -0.000263337 0.000025761 0.000064364 15 1 0.000120619 -0.000067538 -0.000232279 16 6 -0.000324555 0.000037853 0.000157926 17 1 -0.000266999 -0.000024722 0.000062941 18 1 0.000122759 0.000067096 -0.000236267 19 8 -0.000239615 -0.000324400 0.000611439 20 8 -0.000230931 0.000320840 0.000610499 21 6 -0.000646365 -0.000002051 0.000355143 22 1 -0.000045136 -0.000000030 0.000033061 23 1 -0.000015011 -0.000000027 0.000019414 ------------------------------------------------------------------- Cartesian Forces: Max 0.008160194 RMS 0.002767542 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 = 0.000014616 at pt 30 Maximum DWI gradient std dev = 0.087403127 at pt 1 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 0.25774 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.640622 -0.714784 1.442923 2 6 0 1.054053 -1.365304 0.311501 3 6 0 1.053616 1.365185 0.312096 4 6 0 0.640476 0.714014 1.443264 5 1 0 0.155019 -1.245002 2.257252 6 1 0 0.154858 1.243742 2.257903 7 6 0 -0.610425 -0.686843 -0.983962 8 1 0 -0.229570 -1.426874 -1.660773 9 6 0 -0.610519 0.687408 -0.983525 10 1 0 -0.229955 1.427873 -1.660035 11 1 0 0.879350 2.433091 0.187264 12 1 0 0.879945 -2.433148 0.186013 13 6 0 2.117498 0.771412 -0.578027 14 1 0 2.046991 1.158019 -1.611013 15 1 0 3.096353 1.135429 -0.194495 16 6 0 2.117922 -0.770805 -0.578128 17 1 0 2.048036 -1.157319 -1.611187 18 1 0 3.096829 -1.134323 -0.194237 19 8 0 -1.711590 -1.165132 -0.246907 20 8 0 -1.711841 1.165068 -0.246258 21 6 0 -2.367895 -0.000253 0.325027 22 1 0 -3.413440 -0.000273 -0.007163 23 1 0 -2.200154 -0.000549 1.409941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369020 0.000000 3 C 2.403248 2.730489 0.000000 4 C 1.428797 2.403226 1.369033 0.000000 5 H 1.086313 2.146784 3.377009 2.176233 0.000000 6 H 2.176231 3.377004 2.146784 1.086312 2.488744 7 C 2.730507 2.215631 2.942722 3.068971 3.376821 8 H 3.301096 2.354007 3.651626 3.869810 3.941055 9 C 3.069063 2.943046 2.215256 2.730385 3.850052 10 H 3.870043 3.652050 2.353887 3.301168 4.757900 11 H 3.397467 3.804439 1.089208 2.142387 4.282274 12 H 2.142399 1.089198 3.804391 3.397448 2.495444 13 C 2.911044 2.547103 1.508884 2.504098 3.994504 14 H 3.848608 3.324026 2.174409 3.391759 4.931282 15 H 3.483538 3.268133 2.117120 2.981808 4.508766 16 C 2.504037 1.508870 2.547096 2.910938 3.480982 17 H 3.391790 2.174395 3.324292 3.848738 4.307671 18 H 2.981486 2.117087 3.267818 3.483020 3.830965 19 O 2.931081 2.828546 3.789637 3.452547 3.124327 20 O 3.452718 3.789994 2.828349 2.931098 3.944765 21 C 3.288072 3.684193 3.683928 3.287998 3.412915 22 H 4.364481 4.682238 4.681986 4.364422 4.405772 23 H 2.929373 3.695807 3.695607 2.929316 2.795253 6 7 8 9 10 6 H 0.000000 7 C 3.850001 0.000000 8 H 4.757731 1.072739 0.000000 9 C 3.376710 1.374252 2.252549 0.000000 10 H 3.941095 2.252523 2.854748 1.072746 0.000000 11 H 2.495393 3.650368 4.420891 2.576405 2.377716 12 H 4.282289 2.576747 2.377863 3.650640 4.421228 13 C 3.481028 3.119752 3.393160 2.759269 2.666874 14 H 4.307670 3.295234 3.444834 2.770844 2.293405 15 H 3.831237 4.205251 4.447150 3.816307 3.646595 16 C 3.994383 2.759643 2.667071 3.120116 3.393705 17 H 4.931438 2.771673 2.294038 3.296194 3.445990 18 H 4.508145 3.816757 3.647088 4.205486 4.447573 19 O 3.944664 1.408750 2.064924 2.277470 3.303914 20 O 3.124353 2.277477 3.303959 1.408770 2.064902 21 C 3.412891 2.296424 3.248243 2.296423 3.248201 22 H 4.405775 3.046705 3.860913 3.046729 3.860851 23 H 2.795244 2.954490 3.917511 2.954472 3.917503 11 12 13 14 15 11 H 0.000000 12 H 4.866239 0.000000 13 C 2.209040 3.519162 0.000000 14 H 2.494592 4.181840 1.105213 0.000000 15 H 2.597069 4.218056 1.112548 1.763007 0.000000 16 C 3.519209 2.209047 1.542216 2.189119 2.176748 17 H 4.182260 2.494415 2.189120 2.315339 2.891830 18 H 4.217724 2.597328 2.176743 2.892101 2.269752 19 O 4.455185 2.917420 4.303691 4.624364 5.330258 20 O 2.917207 4.455488 3.863791 3.998928 4.808565 21 C 4.060141 4.060390 4.640014 4.957929 5.605149 22 H 4.938330 4.938558 5.613614 5.807778 6.610773 23 H 4.111069 4.111271 4.815606 5.339165 5.649571 16 17 18 19 20 16 C 0.000000 17 H 1.105210 0.000000 18 H 1.112554 1.763021 0.000000 19 O 3.863983 3.999514 4.808806 0.000000 20 O 4.304048 4.625277 5.330405 2.330200 0.000000 21 C 4.640258 4.958647 5.605262 1.454230 1.454217 22 H 5.613884 5.808561 6.610951 2.076215 2.076204 23 H 4.815755 5.339705 5.649501 2.083288 2.083293 21 22 23 21 C 0.000000 22 H 1.097048 0.000000 23 H 1.097805 1.865541 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9434986 1.0748430 0.9888314 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7482997735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.000081 0.000000 0.000203 Rot= 1.000000 0.000000 0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941880431282E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000636428 -0.002992761 -0.000776848 2 6 0.013133975 -0.005265341 0.010496394 3 6 0.013142232 0.005265459 0.010503542 4 6 0.000638874 0.002995725 -0.000773282 5 1 -0.000794499 0.000247302 -0.000393963 6 1 -0.000794049 -0.000247053 -0.000393848 7 6 -0.012456646 0.002680761 -0.012441990 8 1 0.000736199 -0.000058534 0.001401080 9 6 -0.012468325 -0.002679472 -0.012452919 10 1 0.000736414 0.000059754 0.001398519 11 1 0.000490153 0.000190575 0.000252263 12 1 0.000490954 -0.000191632 0.000252984 13 6 -0.000228755 -0.000004082 0.000451675 14 1 -0.000482349 0.000032745 0.000121205 15 1 0.000248880 -0.000129263 -0.000463889 16 6 -0.000232393 0.000003220 0.000444392 17 1 -0.000483701 -0.000031939 0.000120238 18 1 0.000248504 0.000128663 -0.000465694 19 8 -0.000662990 -0.000515361 0.000999815 20 8 -0.000660914 0.000513319 0.001001509 21 6 -0.001124264 -0.000002005 0.000629283 22 1 -0.000080067 -0.000000107 0.000057486 23 1 -0.000033660 0.000000025 0.000032046 ------------------------------------------------------------------- Cartesian Forces: Max 0.013142232 RMS 0.004323923 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 = 0.000044796 at pt 47 Maximum DWI gradient std dev = 0.064956568 at pt 27 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25762 NET REACTION COORDINATE UP TO THIS POINT = 0.51536 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.641398 -0.718336 1.441749 2 6 0 1.067858 -1.370607 0.323057 3 6 0 1.067429 1.370487 0.323659 4 6 0 0.641254 0.717568 1.442094 5 1 0 0.144141 -1.242510 2.253021 6 1 0 0.143986 1.241252 2.253676 7 6 0 -0.623782 -0.683173 -0.996885 8 1 0 -0.218948 -1.432273 -1.647733 9 6 0 -0.623887 0.683741 -0.996460 10 1 0 -0.219335 1.433275 -1.647004 11 1 0 0.886815 2.436191 0.191388 12 1 0 0.887419 -2.436254 0.190146 13 6 0 2.117491 0.771418 -0.577509 14 1 0 2.040467 1.158190 -1.609887 15 1 0 3.100328 1.133845 -0.201170 16 6 0 2.117910 -0.770812 -0.577618 17 1 0 2.041498 -1.157482 -1.610076 18 1 0 3.100801 -1.132747 -0.200931 19 8 0 -1.712290 -1.165577 -0.246104 20 8 0 -1.712540 1.165512 -0.245455 21 6 0 -2.369073 -0.000255 0.325678 22 1 0 -3.414649 -0.000274 -0.006336 23 1 0 -2.200615 -0.000549 1.410437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363377 0.000000 3 C 2.407241 2.741094 0.000000 4 C 1.435904 2.407221 1.363388 0.000000 5 H 1.086364 2.143461 3.376782 2.178677 0.000000 6 H 2.178676 3.376779 2.143459 1.086363 2.483763 7 C 2.747517 2.253100 2.970110 3.083993 3.385920 8 H 3.285544 2.354504 3.660138 3.861191 3.922210 9 C 3.084093 2.970434 2.252750 2.747412 3.854795 10 H 3.861435 3.660569 2.354403 3.285632 4.743642 11 H 3.402156 3.813375 1.088964 2.139680 4.281908 12 H 2.139692 1.088957 3.813333 3.402142 2.496586 13 C 2.911291 2.549710 1.507851 2.502193 3.995237 14 H 3.845936 3.328222 2.174965 3.386227 4.927624 15 H 3.489426 3.267725 2.112846 2.986745 4.517650 16 C 2.502136 1.507839 2.549700 2.911189 3.482927 17 H 3.386261 2.174948 3.328478 3.846068 4.304731 18 H 2.986435 2.112817 3.267411 3.488921 3.843926 19 O 2.930652 2.845208 3.805665 3.454767 3.114143 20 O 3.454933 3.806011 2.845019 2.930669 3.935508 21 C 3.290014 3.700050 3.699795 3.289943 3.402072 22 H 4.366243 4.698849 4.698607 4.366188 4.394637 23 H 2.931422 3.707070 3.706877 2.931367 2.783935 6 7 8 9 10 6 H 0.000000 7 C 3.854741 0.000000 8 H 4.743464 1.071748 0.000000 9 C 3.385828 1.366915 2.250699 0.000000 10 H 3.922267 2.250686 2.865548 1.071760 0.000000 11 H 2.496538 3.663923 4.423810 2.600824 2.368353 12 H 4.281928 2.601165 2.368507 3.664212 4.424170 13 C 3.482969 3.131499 3.385347 2.774592 2.653795 14 H 4.304725 3.296152 3.437570 2.774919 2.276786 15 H 3.844185 4.219444 4.437916 3.834691 3.633215 16 C 3.995122 2.774949 2.653975 3.131869 3.385897 17 H 4.927784 2.775732 2.277398 3.297105 3.438713 18 H 4.517048 3.835124 3.633687 4.219692 4.438344 19 O 3.935414 1.407563 2.065372 2.273243 3.308393 20 O 3.114174 2.273253 3.308427 1.407578 2.065356 21 C 3.402055 2.293816 3.250856 2.293813 3.250824 22 H 4.394647 3.039157 3.867468 3.039173 3.867413 23 H 2.783931 2.957630 3.915257 2.957613 3.915260 11 12 13 14 15 11 H 0.000000 12 H 4.872445 0.000000 13 C 2.208446 3.520160 0.000000 14 H 2.491745 4.182065 1.105138 0.000000 15 H 2.598046 4.218495 1.113083 1.763059 0.000000 16 C 3.520203 2.208454 1.542230 2.189207 2.175908 17 H 4.182469 2.491576 2.189206 2.315672 2.890729 18 H 4.218171 2.598294 2.175903 2.890996 2.266593 19 O 4.463124 2.926332 4.304532 4.619847 5.333915 20 O 2.926107 4.463435 3.864544 3.993343 4.813175 21 C 4.068797 4.069054 4.641172 4.953025 5.610534 22 H 4.947530 4.947766 5.614830 5.802733 6.615822 23 H 4.117767 4.117975 4.816004 5.334023 5.655450 16 17 18 19 20 16 C 0.000000 17 H 1.105135 0.000000 18 H 1.113088 1.763072 0.000000 19 O 3.864735 3.993921 4.813415 0.000000 20 O 4.304884 4.620745 5.334063 2.331089 0.000000 21 C 4.641414 4.953731 5.610648 1.454742 1.454731 22 H 5.615096 5.803503 6.615999 2.076883 2.076875 23 H 4.816152 5.334558 5.655385 2.083238 2.083241 21 22 23 21 C 0.000000 22 H 1.097024 0.000000 23 H 1.097761 1.865777 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9365998 1.0706374 0.9854148 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.4466568203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.000091 0.000000 0.000193 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124516803198E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000704961 -0.003048046 -0.000797392 2 6 0.015401842 -0.005994462 0.012333688 3 6 0.015410992 0.005993297 0.012342153 4 6 0.000707245 0.003050994 -0.000794345 5 1 -0.000867274 0.000248851 -0.000418960 6 1 -0.000866918 -0.000248634 -0.000418634 7 6 -0.014623536 0.002862431 -0.014646860 8 1 0.000649347 -0.000124678 0.001263869 9 6 -0.014634442 -0.002857676 -0.014660138 10 1 0.000648471 0.000123399 0.001263973 11 1 0.000777573 0.000330625 0.000450099 12 1 0.000778288 -0.000330588 0.000450686 13 6 0.000165041 0.000057591 0.000715605 14 1 -0.000619987 0.000011091 0.000147840 15 1 0.000348035 -0.000162244 -0.000652677 16 6 0.000161308 -0.000058529 0.000708106 17 1 -0.000621016 -0.000010496 0.000146673 18 1 0.000347963 0.000161688 -0.000654053 19 8 -0.001160859 -0.000608703 0.001168872 20 8 -0.001159035 0.000606244 0.001169744 21 6 -0.001393407 -0.000002030 0.000766657 22 1 -0.000105762 -0.000000142 0.000076019 23 1 -0.000048828 0.000000016 0.000039076 ------------------------------------------------------------------- Cartesian Forces: Max 0.015410992 RMS 0.005058119 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 = 0.000032523 at pt 35 Maximum DWI gradient std dev = 0.037763223 at pt 28 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 0.77312 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642117 -0.721275 1.440911 2 6 0 1.081853 -1.375931 0.334470 3 6 0 1.081433 1.375809 0.335079 4 6 0 0.641975 0.720510 1.441259 5 1 0 0.134813 -1.240313 2.249325 6 1 0 0.134662 1.239056 2.249982 7 6 0 -0.637264 -0.680170 -1.010137 8 1 0 -0.211911 -1.436199 -1.637939 9 6 0 -0.637379 0.680741 -1.009724 10 1 0 -0.212305 1.437196 -1.637214 11 1 0 0.896253 2.439842 0.197079 12 1 0 0.896863 -2.439907 0.195842 13 6 0 2.117832 0.771468 -0.576768 14 1 0 2.033539 1.158203 -1.608558 15 1 0 3.104850 1.132238 -0.208561 16 6 0 2.118248 -0.770863 -0.576883 17 1 0 2.034559 -1.157488 -1.608760 18 1 0 3.105323 -1.131145 -0.208335 19 8 0 -1.713222 -1.166011 -0.245304 20 8 0 -1.713471 1.165944 -0.244654 21 6 0 -2.370358 -0.000257 0.326372 22 1 0 -3.415964 -0.000276 -0.005464 23 1 0 -2.201175 -0.000549 1.410946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358733 0.000000 3 C 2.411146 2.751740 0.000000 4 C 1.441786 2.411128 1.358740 0.000000 5 H 1.086412 2.140548 3.377058 2.180598 0.000000 6 H 2.180598 3.377057 2.140545 1.086411 2.479369 7 C 2.765166 2.290724 2.998429 3.099629 3.396167 8 H 3.274110 2.359630 3.670549 3.855123 3.907609 9 C 3.099737 2.998752 2.290399 2.765076 3.861104 10 H 3.855372 3.670976 2.359547 3.274207 4.732307 11 H 3.406517 3.822753 1.088807 2.137461 4.281943 12 H 2.137472 1.088800 3.822714 3.406504 2.497306 13 C 2.911536 2.552435 1.506922 2.500636 3.995800 14 H 3.842883 3.332100 2.175220 3.380740 4.923544 15 H 3.495901 3.267768 2.109287 2.992855 4.526734 16 C 2.500582 1.506912 2.552422 2.911438 3.484515 17 H 3.380779 2.175203 3.332350 3.843018 4.301245 18 H 2.992555 2.109262 3.267453 3.495407 3.856933 19 O 2.930655 2.862281 3.822014 3.456937 3.105468 20 O 3.457097 3.822349 2.862101 2.930672 3.927615 21 C 3.291971 3.716222 3.715978 3.291903 3.392841 22 H 4.368051 4.715755 4.715523 4.367998 4.385178 23 H 2.933370 3.718703 3.718517 2.933317 2.774299 6 7 8 9 10 6 H 0.000000 7 C 3.861046 0.000000 8 H 4.732128 1.070813 0.000000 9 C 3.396093 1.360911 2.248803 0.000000 10 H 3.907677 2.248790 2.873396 1.070821 0.000000 11 H 2.497262 3.680152 4.429335 2.627324 2.366184 12 H 4.281964 2.627662 2.366339 3.680453 4.429704 13 C 3.484554 3.144140 3.380470 2.790496 2.645237 14 H 4.301233 3.297107 3.431301 2.778556 2.263288 15 H 3.857184 4.234474 4.431805 3.853569 3.624578 16 C 3.995692 2.790839 2.645402 3.144517 3.381021 17 H 4.923711 2.779357 2.263881 3.298059 3.432433 18 H 4.526147 3.853988 3.625033 4.234735 4.432237 19 O 3.927528 1.406661 2.065520 2.269861 3.311624 20 O 3.105504 2.269872 3.311657 1.406672 2.065503 21 C 3.392830 2.291756 3.252589 2.291751 3.252558 22 H 4.385194 3.031963 3.872055 3.031972 3.871999 23 H 2.774299 2.961308 3.913306 2.961293 3.913311 11 12 13 14 15 11 H 0.000000 12 H 4.879749 0.000000 13 C 2.207842 3.521451 0.000000 14 H 2.489245 4.182617 1.105106 0.000000 15 H 2.598514 4.218883 1.113525 1.763058 0.000000 16 C 3.521493 2.207849 1.542330 2.189251 2.175049 17 H 4.183011 2.489084 2.189250 2.315691 2.889451 18 H 4.218566 2.598752 2.175044 2.889716 2.263384 19 O 4.472944 2.937681 4.305887 4.615046 5.338270 20 O 2.937448 4.473258 3.865850 3.987528 4.818575 21 C 4.079404 4.079664 4.642743 4.947755 5.616636 22 H 4.958872 4.959113 5.616482 5.797333 6.621545 23 H 4.125899 4.126111 4.816725 5.328500 5.662148 16 17 18 19 20 16 C 0.000000 17 H 1.105103 0.000000 18 H 1.113529 1.763071 0.000000 19 O 3.866038 3.988101 4.818813 0.000000 20 O 4.306236 4.615935 5.338419 2.331954 0.000000 21 C 4.642982 4.948455 5.616751 1.455205 1.455196 22 H 5.616746 5.798095 6.621722 2.077448 2.077441 23 H 4.816873 5.329032 5.662088 2.083162 2.083164 21 22 23 21 C 0.000000 22 H 1.097000 0.000000 23 H 1.097691 1.865993 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9292563 1.0660431 0.9817810 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.1072298299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.000088 0.000000 0.000150 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.157686549599E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000625339 -0.002373105 -0.000289079 2 6 0.016287729 -0.006321121 0.012457927 3 6 0.016296612 0.006320735 0.012466167 4 6 0.000627290 0.002375406 -0.000285799 5 1 -0.000894455 0.000240392 -0.000400853 6 1 -0.000894080 -0.000240231 -0.000400567 7 6 -0.015437335 0.001948677 -0.015519241 8 1 0.000516439 -0.000206699 0.000994205 9 6 -0.015448232 -0.001944598 -0.015531305 10 1 0.000516412 0.000206686 0.000993869 11 1 0.001079024 0.000434568 0.000660680 12 1 0.001079435 -0.000434789 0.000661017 13 6 0.000651241 0.000119069 0.001011880 14 1 -0.000749213 -0.000004314 0.000185151 15 1 0.000448460 -0.000186055 -0.000819985 16 6 0.000647574 -0.000120207 0.001004556 17 1 -0.000749981 0.000004814 0.000183911 18 1 0.000448264 0.000185581 -0.000821084 19 8 -0.001636686 -0.000611044 0.001213987 20 8 -0.001635587 0.000608414 0.001214484 21 6 -0.001578985 -0.000002027 0.000873806 22 1 -0.000137042 -0.000000175 0.000095922 23 1 -0.000062224 0.000000023 0.000050351 ------------------------------------------------------------------- Cartesian Forces: Max 0.016296612 RMS 0.005284209 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 = 0.000020102 at pt 35 Maximum DWI gradient std dev = 0.029821916 at pt 29 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 1.03090 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642625 -0.723351 1.440632 2 6 0 1.095971 -1.381300 0.345322 3 6 0 1.095558 1.381178 0.345938 4 6 0 0.642484 0.722589 1.440983 5 1 0 0.124425 -1.237969 2.245222 6 1 0 0.124278 1.236714 2.245883 7 6 0 -0.650660 -0.678354 -1.023479 8 1 0 -0.205981 -1.440465 -1.629151 9 6 0 -0.650784 0.678930 -1.023077 10 1 0 -0.206376 1.441463 -1.628429 11 1 0 0.909363 2.444470 0.205272 12 1 0 0.909978 -2.444540 0.204040 13 6 0 2.118608 0.771563 -0.575840 14 1 0 2.024784 1.158041 -1.607004 15 1 0 3.110611 1.130433 -0.218211 16 6 0 2.119021 -0.770959 -0.575962 17 1 0 2.025795 -1.157321 -1.607221 18 1 0 3.111082 -1.129346 -0.217998 19 8 0 -1.714468 -1.166411 -0.244536 20 8 0 -1.714716 1.166342 -0.243886 21 6 0 -2.371767 -0.000259 0.327146 22 1 0 -3.417552 -0.000278 -0.004270 23 1 0 -2.201862 -0.000549 1.411550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355774 0.000000 3 C 2.415067 2.762478 0.000000 4 C 1.445940 2.415051 1.355780 0.000000 5 H 1.086613 2.138706 3.377915 2.181507 0.000000 6 H 2.181506 3.377916 2.138702 1.086613 2.474683 7 C 2.783246 2.327761 3.027583 3.115837 3.405633 8 H 3.264653 2.365825 3.681936 3.850249 3.893706 9 C 3.115953 3.027906 2.327459 2.783171 3.867458 10 H 3.850501 3.682362 2.365754 3.264756 4.721647 11 H 3.410624 3.832878 1.088598 2.136137 4.282275 12 H 2.136148 1.088592 3.832844 3.410613 2.497866 13 C 2.911950 2.555219 1.505967 2.499783 3.996671 14 H 3.839021 3.335044 2.174221 3.374996 4.918523 15 H 3.504173 3.268814 2.107505 3.001818 4.538186 16 C 2.499733 1.505959 2.555205 2.911857 3.486487 17 H 3.375041 2.174204 3.335289 3.839161 4.296863 18 H 3.001527 2.107482 3.268500 3.503692 3.872902 19 O 2.931208 2.879701 3.838635 3.458976 3.096053 20 O 3.459133 3.838960 2.879529 2.931227 3.919032 21 C 3.293823 3.732668 3.732434 3.293759 3.382590 22 H 4.369853 4.733005 4.732783 4.369804 4.374666 23 H 2.935029 3.730821 3.730641 2.934979 2.763663 6 7 8 9 10 6 H 0.000000 7 C 3.867396 0.000000 8 H 4.721467 1.070229 0.000000 9 C 3.405576 1.357284 2.248779 0.000000 10 H 3.893783 2.248772 2.881928 1.070236 0.000000 11 H 2.497825 3.700748 4.438674 2.657073 2.369252 12 H 4.282299 2.657405 2.369413 3.701061 4.439054 13 C 3.486523 3.157766 3.377313 2.806801 2.638609 14 H 4.296842 3.297097 3.424768 2.780141 2.249191 15 H 3.873144 4.250567 4.427194 3.872951 3.617713 16 C 3.996569 2.807130 2.638765 3.158149 3.377864 17 H 4.918697 2.780930 2.249772 3.298047 3.425888 18 H 4.537615 3.873357 3.618156 4.250840 4.427629 19 O 3.918952 1.405930 2.065865 2.267781 3.315193 20 O 3.096094 2.267794 3.315221 1.405938 2.065851 21 C 3.382587 2.290461 3.254523 2.290454 3.254497 22 H 4.374688 3.025602 3.876670 3.025607 3.876617 23 H 2.763668 2.965640 3.911875 2.965627 3.911884 11 12 13 14 15 11 H 0.000000 12 H 4.889010 0.000000 13 C 2.207040 3.523112 0.000000 14 H 2.486646 4.183450 1.105200 0.000000 15 H 2.598369 4.219183 1.113892 1.763101 0.000000 16 C 3.523150 2.207048 1.542522 2.189285 2.174057 17 H 4.183832 2.486492 2.189282 2.315362 2.887904 18 H 4.218872 2.598597 2.174054 2.888168 2.259779 19 O 4.486121 2.953396 4.307897 4.608839 5.343928 20 O 2.953159 4.486438 3.867870 3.980204 4.825529 21 C 4.093577 4.093839 4.644842 4.940876 5.624264 22 H 4.974224 4.974468 5.618852 5.790465 6.628815 23 H 4.136780 4.136995 4.817919 5.321517 5.670768 16 17 18 19 20 16 C 0.000000 17 H 1.105198 0.000000 18 H 1.113896 1.763114 0.000000 19 O 3.868057 3.980774 4.825765 0.000000 20 O 4.308242 4.609720 5.344079 2.332753 0.000000 21 C 4.645079 4.941570 5.624380 1.455600 1.455593 22 H 5.619112 5.791220 6.628992 2.078001 2.077996 23 H 4.818067 5.322047 5.670713 2.083125 2.083126 21 22 23 21 C 0.000000 22 H 1.097043 0.000000 23 H 1.097634 1.866132 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9214680 1.0611083 0.9778959 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.7274475051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.000109 0.000000 0.000143 Rot= 1.000000 0.000000 -0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.191375013801E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000572979 -0.002153538 -0.000323706 2 6 0.016176938 -0.005871482 0.012563090 3 6 0.016185207 0.005870806 0.012570934 4 6 0.000574806 0.002155761 -0.000320601 5 1 -0.000748767 0.000206656 -0.000384312 6 1 -0.000748490 -0.000206517 -0.000384021 7 6 -0.015275109 0.001876799 -0.015398693 8 1 0.000173506 -0.000098973 0.000651769 9 6 -0.015284666 -0.001871991 -0.015410152 10 1 0.000173321 0.000098602 0.000651823 11 1 0.001268663 0.000499434 0.000817331 12 1 0.001268856 -0.000499444 0.000817475 13 6 0.001140084 0.000158421 0.001169039 14 1 -0.000783226 -0.000042106 0.000198986 15 1 0.000446120 -0.000165963 -0.000904873 16 6 0.001136335 -0.000159690 0.001161589 17 1 -0.000783828 0.000042492 0.000197917 18 1 0.000445941 0.000165552 -0.000905736 19 8 -0.002034885 -0.000545646 0.001093793 20 8 -0.002034329 0.000542910 0.001093808 21 6 -0.001668875 -0.000001916 0.000889212 22 1 -0.000136048 -0.000000186 0.000109224 23 1 -0.000064533 0.000000022 0.000046102 ------------------------------------------------------------------- Cartesian Forces: Max 0.016185207 RMS 0.005245146 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 = 0.000013152 at pt 46 Maximum DWI gradient std dev = 0.021274455 at pt 29 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 1.28869 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643277 -0.725391 1.440300 2 6 0 1.110154 -1.386347 0.356462 3 6 0 1.109748 1.386225 0.357085 4 6 0 0.643138 0.724631 1.440654 5 1 0 0.118454 -1.236501 2.242697 6 1 0 0.118309 1.235247 2.243361 7 6 0 -0.664304 -0.676390 -1.037075 8 1 0 -0.206219 -1.441664 -1.626469 9 6 0 -0.664436 0.676969 -1.036682 10 1 0 -0.206612 1.442663 -1.625745 11 1 0 0.922511 2.448948 0.213912 12 1 0 0.923125 -2.449019 0.212678 13 6 0 2.119740 0.771672 -0.574675 14 1 0 2.017337 1.157647 -1.605247 15 1 0 3.115853 1.129172 -0.226630 16 6 0 2.120150 -0.771069 -0.574803 17 1 0 2.018346 -1.156926 -1.605475 18 1 0 3.116323 -1.128087 -0.226421 19 8 0 -1.715898 -1.166779 -0.243831 20 8 0 -1.716146 1.166709 -0.243181 21 6 0 -2.373251 -0.000261 0.327928 22 1 0 -3.419100 -0.000280 -0.003179 23 1 0 -2.202492 -0.000548 1.412088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352605 0.000000 3 C 2.418651 2.772572 0.000000 4 C 1.450022 2.418636 1.352610 0.000000 5 H 1.086514 2.136307 3.378889 2.182797 0.000000 6 H 2.182796 3.378890 2.136302 1.086514 2.471748 7 C 2.801706 2.365309 3.057012 3.132315 3.418090 8 H 3.261865 2.380738 3.696378 3.849868 3.888181 9 C 3.132438 3.057334 2.365028 2.801644 3.876675 10 H 3.850117 3.696798 2.380673 3.261969 4.716824 11 H 3.414444 3.842527 1.088548 2.134529 4.283108 12 H 2.134540 1.088543 3.842496 3.414435 2.497733 13 C 2.912261 2.557992 1.505302 2.498824 3.996935 14 H 3.835262 3.338142 2.174100 3.369487 4.913693 15 H 3.511651 3.269657 2.105055 3.009620 4.547349 16 C 2.498776 1.505295 2.557976 2.912172 3.487366 17 H 3.369538 2.174085 3.338384 3.835408 4.292360 18 H 3.009331 2.105032 3.269340 3.511174 3.885294 19 O 2.932035 2.897435 3.855283 3.461209 3.090717 20 O 3.461362 3.855598 2.897272 2.932056 3.914175 21 C 3.295850 3.749155 3.748930 3.295789 3.376867 22 H 4.371764 4.750228 4.750016 4.371718 4.368809 23 H 2.936766 3.742781 3.742607 2.936717 2.757586 6 7 8 9 10 6 H 0.000000 7 C 3.876609 0.000000 8 H 4.716647 1.069052 0.000000 9 C 3.418047 1.353359 2.246424 0.000000 10 H 3.888261 2.246419 2.884328 1.069058 0.000000 11 H 2.497694 3.721651 4.449483 2.687432 2.381567 12 H 4.283131 2.687755 2.381731 3.721969 4.449864 13 C 3.487400 3.172002 3.378640 2.823837 2.639487 14 H 4.292332 3.298138 3.420683 2.783204 2.242232 15 H 3.885535 4.266903 4.427743 3.892462 3.618642 16 C 3.996839 2.824154 2.639639 3.172391 3.379187 17 H 4.913876 2.783991 2.242812 3.299093 3.421799 18 H 4.546785 3.892856 3.619081 4.267187 4.428178 19 O 3.914099 1.405548 2.065521 2.265743 3.316145 20 O 3.090763 2.265756 3.316169 1.405554 2.065508 21 C 3.376867 2.289297 3.254741 2.289289 3.254718 22 H 4.368836 3.019100 3.877533 3.019100 3.877484 23 H 2.757593 2.970047 3.910850 2.970037 3.910860 11 12 13 14 15 11 H 0.000000 12 H 4.897967 0.000000 13 C 2.206464 3.524864 0.000000 14 H 2.485044 4.184519 1.105234 0.000000 15 H 2.597429 4.219538 1.114084 1.762990 0.000000 16 C 3.524900 2.206471 1.542740 2.189139 2.173376 17 H 4.184896 2.484894 2.189136 2.314573 2.886517 18 H 4.219228 2.597650 2.173371 2.886783 2.257259 19 O 4.499357 2.969340 4.310356 4.603635 5.349533 20 O 2.969104 4.499672 3.870396 3.974192 4.832173 21 C 4.107757 4.108016 4.647315 4.935097 5.631467 22 H 4.989532 4.989772 5.621500 5.784657 6.635601 23 H 4.147445 4.147658 4.819257 5.315326 5.678597 16 17 18 19 20 16 C 0.000000 17 H 1.105231 0.000000 18 H 1.114088 1.763002 0.000000 19 O 3.870580 3.974764 4.832406 0.000000 20 O 4.310699 4.604514 5.349684 2.333488 0.000000 21 C 4.647550 4.935792 5.631582 1.455949 1.455943 22 H 5.621758 5.785412 6.635777 2.078348 2.078344 23 H 4.819406 5.315860 5.678542 2.083011 2.083012 21 22 23 21 C 0.000000 22 H 1.097010 0.000000 23 H 1.097525 1.866311 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9136047 1.0558150 0.9738875 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.3250185792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.000078 0.000000 0.000059 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224194929166E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000520233 -0.001003387 0.000447559 2 6 0.015562196 -0.005658122 0.011126993 3 6 0.015569992 0.005658169 0.011134275 4 6 0.000522034 0.001004894 0.000450322 5 1 -0.000817361 0.000183954 -0.000294808 6 1 -0.000817053 -0.000183888 -0.000294517 7 6 -0.014946556 0.000464513 -0.014775794 8 1 0.000214044 -0.000384934 0.000298995 9 6 -0.014954942 -0.000459741 -0.014785209 10 1 0.000213742 0.000384792 0.000299125 11 1 0.001538643 0.000540066 0.000991346 12 1 0.001538750 -0.000540190 0.000991479 13 6 0.001556137 0.000189874 0.001440141 14 1 -0.000892611 -0.000036493 0.000252297 15 1 0.000570038 -0.000177740 -0.001014311 16 6 0.001552923 -0.000191134 0.001433827 17 1 -0.000893173 0.000036780 0.000250820 18 1 0.000569993 0.000177326 -0.001015109 19 8 -0.002320554 -0.000445310 0.000953460 20 8 -0.002320483 0.000442570 0.000953106 21 6 -0.001711433 -0.000001803 0.000955061 22 1 -0.000185584 -0.000000215 0.000135112 23 1 -0.000068976 0.000000018 0.000065832 ------------------------------------------------------------------- Cartesian Forces: Max 0.015569992 RMS 0.004998011 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 = 0.000008923 at pt 33 Maximum DWI gradient std dev = 0.034783917 at pt 59 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.54637 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643387 -0.725892 1.440875 2 6 0 1.123996 -1.391261 0.366076 3 6 0 1.123597 1.391139 0.366705 4 6 0 0.643250 0.725132 1.441232 5 1 0 0.104529 -1.233598 2.237185 6 1 0 0.104389 1.232346 2.237854 7 6 0 -0.677133 -0.676574 -1.049893 8 1 0 -0.201197 -1.447744 -1.618624 9 6 0 -0.677272 0.677158 -1.049508 10 1 0 -0.201599 1.448739 -1.617905 11 1 0 0.944965 2.455742 0.228381 12 1 0 0.945585 -2.455819 0.227154 13 6 0 2.121394 0.771819 -0.573444 14 1 0 2.003714 1.157066 -1.603106 15 1 0 3.124364 1.127125 -0.242038 16 6 0 2.121800 -0.771217 -0.573579 17 1 0 2.004707 -1.156336 -1.603355 18 1 0 3.124834 -1.126050 -0.241848 19 8 0 -1.717736 -1.167025 -0.243310 20 8 0 -1.717985 1.166952 -0.242661 21 6 0 -2.374879 -0.000262 0.328819 22 1 0 -3.421374 -0.000283 -0.001048 23 1 0 -2.203378 -0.000548 1.412872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352366 0.000000 3 C 2.422037 2.782400 0.000000 4 C 1.451024 2.422023 1.352370 0.000000 5 H 1.087310 2.136637 3.380302 2.181831 0.000000 6 H 2.181831 3.380305 2.136633 1.087310 2.465944 7 C 2.819598 2.399961 3.086230 3.148633 3.424347 8 H 3.254985 2.387124 3.708890 3.846712 3.873834 9 C 3.148761 3.086552 2.399699 2.819550 3.881308 10 H 3.846967 3.709310 2.387078 3.255103 4.706418 11 H 3.418170 3.853628 1.088312 2.134725 4.284024 12 H 2.134735 1.088308 3.853602 3.418164 2.498285 13 C 2.912923 2.560549 1.504340 2.499201 3.998634 14 H 3.829079 3.338496 2.170151 3.362354 4.906121 15 H 3.524360 3.273154 2.107923 3.025049 4.564971 16 C 2.499157 1.504334 2.560533 2.912839 3.490498 17 H 3.362412 2.170139 3.338731 3.829230 4.285604 18 H 3.024775 2.107905 3.272847 3.523903 3.908890 19 O 2.933596 2.914975 3.871627 3.462975 3.078627 20 O 3.463124 3.871934 2.914819 2.933620 3.903055 21 C 3.297444 3.765420 3.765204 3.297386 3.363100 22 H 4.373549 4.767598 4.767395 4.373507 4.354624 23 H 2.937853 3.755167 3.754999 2.937806 2.743417 6 7 8 9 10 6 H 0.000000 7 C 3.881241 0.000000 8 H 4.706239 1.069894 0.000000 9 C 3.424321 1.353732 2.250722 0.000000 10 H 3.873930 2.250717 2.896483 1.069896 0.000000 11 H 2.498250 3.751879 4.467921 2.725439 2.395295 12 H 4.284050 2.725761 2.395458 3.752209 4.468316 13 C 3.490529 3.186942 3.378356 2.840445 2.635416 14 H 4.285566 3.294727 3.412757 2.779293 2.224567 15 H 3.909116 4.284547 4.425414 3.912405 3.613652 16 C 3.998546 2.840750 2.635550 3.187335 3.378906 17 H 4.906312 2.780065 2.225121 3.295673 3.413857 18 H 4.564432 3.912789 3.614067 4.284844 4.425859 19 O 3.902985 1.404981 2.066442 2.265729 3.321205 20 O 3.078681 2.265742 3.321228 1.404985 2.066428 21 C 3.363109 2.289232 3.257703 2.289225 3.257680 22 H 4.354659 3.014681 3.883456 3.014679 3.883405 23 H 2.743430 2.975172 3.910636 2.975164 3.910647 11 12 13 14 15 11 H 0.000000 12 H 4.911562 0.000000 13 C 2.205109 3.527198 0.000000 14 H 2.482308 4.185980 1.105653 0.000000 15 H 2.595438 4.219562 1.114460 1.763309 0.000000 16 C 3.527229 2.205117 1.543035 2.189097 2.172269 17 H 4.186338 2.482168 2.189090 2.313403 2.884616 18 H 4.219263 2.595646 2.172269 2.884883 2.253175 19 O 4.520720 2.995932 4.313586 4.593434 5.358084 20 O 2.995691 4.521040 3.873807 3.962569 4.842513 21 C 4.130788 4.131050 4.650447 4.923801 5.642566 22 H 5.014939 5.015183 5.625482 5.773874 6.646488 23 H 4.165147 4.165363 4.821375 5.304321 5.691679 16 17 18 19 20 16 C 0.000000 17 H 1.105653 0.000000 18 H 1.114464 1.763322 0.000000 19 O 3.873988 3.963133 4.842744 0.000000 20 O 4.313926 4.594300 5.358242 2.333977 0.000000 21 C 4.650679 4.924488 5.642686 1.456194 1.456189 22 H 5.625736 5.774617 6.646666 2.079028 2.079026 23 H 4.821523 5.304852 5.691634 2.083136 2.083135 21 22 23 21 C 0.000000 22 H 1.097253 0.000000 23 H 1.097536 1.866195 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9057085 1.0504582 0.9696859 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.8924282267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.000181 0.000000 0.000162 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.255084888274E-01 A.U. after 12 cycles NFock= 11 Conv=0.65D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000474438 -0.002462275 -0.000959265 2 6 0.014769599 -0.004177166 0.012520382 3 6 0.014775951 0.004175571 0.012526602 4 6 0.000475887 0.002464742 -0.000956344 5 1 -0.000251454 0.000136972 -0.000383416 6 1 -0.000251391 -0.000136783 -0.000383177 7 6 -0.013646333 0.002709540 -0.013777274 8 1 -0.000597110 0.000358368 0.000106158 9 6 -0.013653692 -0.002705844 -0.013786301 10 1 -0.000596331 -0.000357620 0.000105570 11 1 0.001341068 0.000453872 0.000934193 12 1 0.001340879 -0.000453516 0.000934032 13 6 0.001892332 0.000161465 0.001147567 14 1 -0.000680278 -0.000135931 0.000205185 15 1 0.000195002 -0.000062277 -0.000886631 16 6 0.001888481 -0.000163039 0.001139620 17 1 -0.000680694 0.000136181 0.000205017 18 1 0.000194670 0.000062015 -0.000887267 19 8 -0.002584299 -0.000330350 0.000621516 20 8 -0.002584856 0.000327827 0.000620786 21 6 -0.001704693 -0.000001610 0.000813806 22 1 -0.000079520 -0.000000168 0.000125443 23 1 -0.000037656 0.000000026 0.000013797 ------------------------------------------------------------------- Cartesian Forces: Max 0.014775951 RMS 0.004821900 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 = 0.000020310 at pt 28 Maximum DWI gradient std dev = 0.079515824 at pt 29 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25710 NET REACTION COORDINATE UP TO THIS POINT = 1.80347 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.644423 -0.728487 1.440066 2 6 0 1.138171 -1.395409 0.378032 3 6 0 1.137778 1.395286 0.378668 4 6 0 0.644286 0.727730 1.440425 5 1 0 0.107265 -1.233879 2.237621 6 1 0 0.107123 1.232626 2.238291 7 6 0 -0.691132 -0.673501 -1.063600 8 1 0 -0.212328 -1.443084 -1.626616 9 6 0 -0.691278 0.674089 -1.063224 10 1 0 -0.212714 1.444089 -1.625888 11 1 0 0.956945 2.459220 0.236928 12 1 0 0.957554 -2.459295 0.235692 13 6 0 2.123044 0.771882 -0.572015 14 1 0 1.999308 1.156155 -1.601082 15 1 0 3.127756 1.127388 -0.247305 16 6 0 2.123448 -0.771282 -0.572154 17 1 0 2.000311 -1.155432 -1.601334 18 1 0 3.128224 -1.126309 -0.247105 19 8 0 -1.719447 -1.167319 -0.242814 20 8 0 -1.719695 1.167244 -0.242165 21 6 0 -2.376462 -0.000264 0.329596 22 1 0 -3.422786 -0.000284 -0.000042 23 1 0 -2.203645 -0.000548 1.413236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347772 0.000000 3 C 2.424950 2.790696 0.000000 4 C 1.456217 2.424937 1.347774 0.000000 5 H 1.086302 2.132353 3.380854 2.184450 0.000000 6 H 2.184449 3.380856 2.132348 1.086303 2.466504 7 C 2.838146 2.438402 3.115274 3.164954 3.442313 8 H 3.263313 2.417589 3.728310 3.853954 3.883070 9 C 3.165087 3.115593 2.438159 2.838109 3.895328 10 H 3.854198 3.728718 2.417530 3.263417 4.711751 11 H 3.421504 3.861466 1.088461 2.131718 4.285290 12 H 2.131728 1.088456 3.861440 3.421498 2.496469 13 C 2.913057 2.563146 1.504386 2.497717 3.997561 14 H 3.825725 3.341995 2.172286 3.357141 4.901809 15 H 3.529652 3.273225 2.103241 3.029156 4.568786 16 C 2.497675 1.504380 2.563128 2.912976 3.489101 17 H 3.357205 2.172272 3.342235 3.825885 4.281046 18 H 3.028874 2.103217 3.272905 3.529187 3.913007 19 O 2.934712 2.933164 3.888048 3.465794 3.081211 20 O 3.465942 3.888346 2.933018 2.934738 3.905446 21 C 3.299879 3.781722 3.781515 3.299824 3.366195 22 H 4.375657 4.784521 4.784327 4.375617 4.357769 23 H 2.939746 3.766300 3.766138 2.939701 2.746092 6 7 8 9 10 6 H 0.000000 7 C 3.895256 0.000000 8 H 4.711579 1.067004 0.000000 9 C 3.442296 1.347590 2.242593 0.000000 10 H 3.883155 2.242597 2.887174 1.067012 0.000000 11 H 2.496435 3.771137 4.479730 2.755672 2.422535 12 H 4.285314 2.755973 2.422705 3.771461 4.480113 13 C 3.489132 3.201621 3.387067 2.858541 2.649203 14 H 4.281004 3.297726 3.412921 2.785844 2.230821 15 H 3.913246 4.300401 4.434635 3.931440 3.627607 16 C 3.997476 2.858836 2.649351 3.202019 3.387606 17 H 4.902010 2.786625 2.231402 3.298690 3.414029 18 H 4.568240 3.931816 3.628041 4.300706 4.435071 19 O 3.905377 1.405339 2.064549 2.262959 3.317015 20 O 3.081266 2.262972 3.317028 1.405341 2.064540 21 C 3.366204 2.287921 3.254531 2.287913 3.254517 22 H 4.357804 3.007709 3.877429 3.007703 3.877390 23 H 2.746103 2.979140 3.909853 2.979134 3.909866 11 12 13 14 15 11 H 0.000000 12 H 4.918516 0.000000 13 C 2.204832 3.528635 0.000000 14 H 2.482495 4.186941 1.105421 0.000000 15 H 2.592428 4.219877 1.114122 1.762650 0.000000 16 C 3.528667 2.204839 1.543164 2.188405 2.172351 17 H 4.187306 2.482351 2.188402 2.311587 2.883712 18 H 4.219569 2.592635 2.172345 2.883981 2.253697 19 O 4.532660 3.010731 4.316666 4.590485 5.362935 20 O 3.010504 4.532968 3.877081 3.959515 4.847618 21 C 4.143580 4.143829 4.653457 4.920588 5.648083 22 H 5.028654 5.028885 5.628466 5.770597 6.651496 23 H 4.174145 4.174353 4.822666 5.299895 5.696796 16 17 18 19 20 16 C 0.000000 17 H 1.105416 0.000000 18 H 1.114125 1.762661 0.000000 19 O 3.877261 3.960090 4.847846 0.000000 20 O 4.317005 4.591363 5.363090 2.334563 0.000000 21 C 4.653688 4.921285 5.648197 1.456482 1.456478 22 H 5.628718 5.771350 6.651669 2.079008 2.079006 23 H 4.822815 5.300437 5.696744 2.082859 2.082858 21 22 23 21 C 0.000000 22 H 1.097021 0.000000 23 H 1.097334 1.866456 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8982591 1.0446992 0.9655949 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.4818955322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.000022 0.000000 -0.000083 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284296187791E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000263523 0.001204531 0.001794775 2 6 0.013964964 -0.004964304 0.007981950 3 6 0.013971524 0.004965625 0.007987598 4 6 0.000265277 -0.001204242 0.001796868 5 1 -0.000864488 0.000102755 -0.000061224 6 1 -0.000864115 -0.000102865 -0.000061009 7 6 -0.013633755 -0.002290590 -0.012636826 8 1 0.000329721 -0.000913434 -0.000371121 9 6 -0.013638877 0.002296286 -0.012642510 10 1 0.000328198 0.000912255 -0.000370067 11 1 0.001803199 0.000563745 0.001151817 12 1 0.001803162 -0.000564037 0.001151893 13 6 0.002079411 0.000201527 0.001748004 14 1 -0.000973257 -0.000012099 0.000302382 15 1 0.000708422 -0.000155993 -0.001061669 16 6 0.002076925 -0.000202641 0.001743491 17 1 -0.000973824 0.000012168 0.000300245 18 1 0.000708834 0.000155554 -0.001062327 19 8 -0.002678649 -0.000167495 0.000505677 20 8 -0.002679417 0.000164975 0.000504689 21 6 -0.001698491 -0.000001487 0.001040006 22 1 -0.000244758 -0.000000240 0.000170710 23 1 -0.000053528 0.000000008 0.000086647 ------------------------------------------------------------------- Cartesian Forces: Max 0.013971524 RMS 0.004392235 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000044504 at pt 27 Maximum DWI gradient std dev = 0.106493613 at pt 59 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25666 NET REACTION COORDINATE UP TO THIS POINT = 2.06014 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643862 -0.726921 1.441810 2 6 0 1.151320 -1.399657 0.385525 3 6 0 1.150932 1.399536 0.386164 4 6 0 0.643728 0.726165 1.442171 5 1 0 0.090196 -1.230573 2.231363 6 1 0 0.090061 1.229322 2.232039 7 6 0 -0.702825 -0.676524 -1.074994 8 1 0 -0.210163 -1.451546 -1.622600 9 6 0 -0.702975 0.677117 -1.074621 10 1 0 -0.210568 1.452542 -1.621880 11 1 0 0.992773 2.469079 0.260329 12 1 0 0.993386 -2.469163 0.259100 13 6 0 2.125568 0.772057 -0.570508 14 1 0 1.979410 1.155113 -1.598014 15 1 0 3.139638 1.125219 -0.270010 16 6 0 2.125968 -0.771458 -0.570656 17 1 0 1.980392 -1.154380 -1.598295 18 1 0 3.140109 -1.124152 -0.269835 19 8 0 -1.721872 -1.167342 -0.242755 20 8 0 -1.722121 1.167266 -0.242107 21 6 0 -2.378255 -0.000265 0.330576 22 1 0 -3.426026 -0.000289 0.003539 23 1 0 -2.204522 -0.000548 1.414203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351231 0.000000 3 C 2.427617 2.799193 0.000000 4 C 1.453086 2.427605 1.351234 0.000000 5 H 1.087937 2.135812 3.383399 2.181294 0.000000 6 H 2.181294 3.383403 2.135808 1.087936 2.459895 7 C 2.854892 2.468580 3.143473 3.180701 3.444974 8 H 3.262675 2.426704 3.743846 3.855434 3.871960 9 C 3.180836 3.143792 2.468351 2.854866 3.898453 10 H 3.855685 3.744256 2.426671 3.262798 4.705002 11 H 3.425209 3.874007 1.088473 2.134557 4.288012 12 H 2.134567 1.088471 3.873989 3.425206 2.497935 13 C 2.914072 2.565054 1.502953 2.499767 4.000469 14 H 3.816578 3.338714 2.164043 3.348248 4.891294 15 H 3.548189 3.279959 2.112052 3.052928 4.594096 16 C 2.499728 1.502949 2.565037 2.913997 3.493775 17 H 3.348324 2.164039 3.338948 3.816747 4.271409 18 H 3.052666 2.112032 3.279659 3.547754 3.945794 19 O 2.937418 2.950244 3.903511 3.467045 3.067385 20 O 3.467189 3.903803 2.950104 2.937449 3.892580 21 C 3.300918 3.797264 3.797064 3.300867 3.349612 22 H 4.377283 4.801692 4.801506 4.377247 4.340578 23 H 2.939672 3.778539 3.778382 2.939629 2.728817 6 7 8 9 10 6 H 0.000000 7 C 3.898382 0.000000 8 H 4.704830 1.069227 0.000000 9 C 3.444973 1.353641 2.252632 0.000000 10 H 3.872066 2.252626 2.904088 1.069225 0.000000 11 H 2.497905 3.814834 4.512624 2.805135 2.454402 12 H 4.288038 2.805439 2.454560 3.815171 4.513021 13 C 3.493802 3.217561 3.392189 2.874683 2.650655 14 H 4.271353 3.289807 3.404337 2.774457 2.210212 15 H 3.946011 4.319583 4.437385 3.951439 3.627474 16 C 4.000392 2.874968 2.650777 3.217961 3.392734 17 H 4.891508 2.775220 2.210753 3.290756 3.405423 18 H 4.593583 3.951809 3.627876 4.319901 4.437839 19 O 3.892519 1.404272 2.066399 2.265431 3.324126 20 O 3.067451 2.265442 3.324147 1.404274 2.066386 21 C 3.349631 2.289108 3.259100 2.289102 3.259079 22 H 4.340625 3.006052 3.884874 3.006046 3.884826 23 H 2.728836 2.984650 3.912164 2.984647 3.912176 11 12 13 14 15 11 H 0.000000 12 H 4.938242 0.000000 13 C 2.203044 3.532080 0.000000 14 H 2.480604 4.190047 1.106283 0.000000 15 H 2.587711 4.219707 1.115060 1.763694 0.000000 16 C 3.532103 2.203052 1.543515 2.188292 2.171473 17 H 4.190386 2.480474 2.188283 2.309494 2.881799 18 H 4.219412 2.587904 2.171476 2.882071 2.249371 19 O 4.565736 3.052740 4.321051 4.574933 5.375021 20 O 3.052509 4.566048 3.881849 3.942076 4.862021 21 C 4.179285 4.179536 4.657559 4.903427 5.663440 22 H 5.068481 5.068713 5.634381 5.754882 6.667048 23 H 4.201568 4.201778 4.825523 5.283397 5.715239 16 17 18 19 20 16 C 0.000000 17 H 1.106285 0.000000 18 H 1.115064 1.763708 0.000000 19 O 3.882025 3.942640 4.862248 0.000000 20 O 4.321387 4.575794 5.375188 2.334608 0.000000 21 C 4.657787 4.904113 5.663564 1.456577 1.456573 22 H 5.634629 5.755619 6.667228 2.080100 2.080100 23 H 4.825672 5.283936 5.715203 2.083235 2.083233 21 22 23 21 C 0.000000 22 H 1.097624 0.000000 23 H 1.097465 1.866024 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8902887 1.0390543 0.9611669 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.9854042609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.000304 0.000000 0.000163 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.310253741409E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000746527 -0.003773021 -0.002331384 2 6 0.012855510 -0.002231884 0.012963376 3 6 0.012860560 0.002228720 0.012968799 4 6 0.000747593 0.003776350 -0.002328756 5 1 0.000171801 0.000079375 -0.000396698 6 1 0.000171739 -0.000079086 -0.000396511 7 6 -0.011843786 0.005311610 -0.011618076 8 1 -0.000782556 0.000508806 -0.000090255 9 6 -0.011848989 -0.005309781 -0.011625001 10 1 -0.000780940 -0.000506777 -0.000091698 11 1 0.000987460 0.000064362 0.000742534 12 1 0.000987253 -0.000063525 0.000742533 13 6 0.002286425 0.000097097 0.000711737 14 1 -0.000420451 -0.000213506 0.000142859 15 1 -0.000368476 0.000013181 -0.000692685 16 6 0.002283093 -0.000098982 0.000704073 17 1 -0.000420924 0.000213879 0.000143928 18 1 -0.000368988 -0.000013407 -0.000693507 19 8 -0.002886972 -0.000204967 0.000169219 20 8 -0.002888326 0.000202954 0.000168017 21 6 -0.001583820 -0.000001347 0.000718430 22 1 0.000064478 -0.000000084 0.000125583 23 1 0.000031788 0.000000033 -0.000036515 ------------------------------------------------------------------- Cartesian Forces: Max 0.012968799 RMS 0.004444121 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= -0.0225812660 Current lowest Hessian eigenvalue = 0.0002248525 Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000094659 at pt 27 Maximum DWI gradient std dev = 0.158650200 at pt 29 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25570 NET REACTION COORDINATE UP TO THIS POINT = 2.31584 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.645216 -0.729818 1.440701 2 6 0 1.166056 -1.402991 0.398260 3 6 0 1.165675 1.402867 0.398906 4 6 0 0.645082 0.729064 1.441065 5 1 0 0.091681 -1.230736 2.230817 6 1 0 0.091546 1.229486 2.231495 7 6 0 -0.717371 -0.672647 -1.088789 8 1 0 -0.217614 -1.449038 -1.627450 9 6 0 -0.717527 0.673244 -1.088424 10 1 0 -0.218011 1.450041 -1.626728 11 1 0 1.004306 2.471220 0.268550 12 1 0 1.004913 -2.471301 0.267317 13 6 0 2.127691 0.772073 -0.569192 14 1 0 1.974994 1.153963 -1.595863 15 1 0 3.141852 1.126194 -0.275117 16 6 0 2.128089 -0.771475 -0.569345 17 1 0 1.975976 -1.153233 -1.596148 18 1 0 3.142323 -1.125127 -0.274943 19 8 0 -1.724077 -1.167542 -0.242516 20 8 0 -1.724327 1.167464 -0.241869 21 6 0 -2.379954 -0.000266 0.331583 22 1 0 -3.427441 -0.000290 0.005131 23 1 0 -2.204090 -0.000548 1.414624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345778 0.000000 3 C 2.429931 2.805858 0.000000 4 C 1.458882 2.429920 1.345780 0.000000 5 H 1.087016 2.131248 3.383080 2.184211 0.000000 6 H 2.184211 3.383083 2.131243 1.087016 2.460222 7 C 2.873714 2.508389 3.172832 3.197066 3.462053 8 H 3.267308 2.453603 3.762044 3.860590 3.876796 9 C 3.197205 3.173147 2.508176 2.873696 3.911179 10 H 3.860837 3.762447 2.453569 3.267428 4.707773 11 H 3.427759 3.879754 1.088306 2.130479 4.288107 12 H 2.130487 1.088301 3.879734 3.427754 2.495662 13 C 2.914289 2.567413 1.503526 2.498222 3.999579 14 H 3.812829 3.341994 2.167038 3.342474 4.886424 15 H 3.552746 3.279326 2.106213 3.055626 4.597648 16 C 2.498186 1.503522 2.567395 2.914219 3.492676 17 H 3.342552 2.167029 3.342227 3.813002 4.266408 18 H 3.055364 2.106191 3.279019 3.552312 3.949229 19 O 2.939110 2.969663 3.920343 3.470514 3.068932 20 O 3.470657 3.920628 2.969532 2.939143 3.894025 21 C 3.303640 3.813957 3.813764 3.303591 3.351138 22 H 4.379452 4.818956 4.818778 4.379419 4.341877 23 H 2.941268 3.789159 3.789006 2.941226 2.729487 6 7 8 9 10 6 H 0.000000 7 C 3.911105 0.000000 8 H 4.707603 1.068969 0.000000 9 C 3.462060 1.345891 2.246006 0.000000 10 H 3.876900 2.246006 2.899079 1.068972 0.000000 11 H 2.495634 3.832812 4.522867 2.835279 2.475670 12 H 4.288129 2.835567 2.475830 3.833144 4.523258 13 C 3.492701 3.232890 3.399074 2.893896 2.660890 14 H 4.266351 3.292790 3.403549 2.781772 2.213117 15 H 3.949448 4.334916 4.443719 3.970068 3.635988 16 C 3.999507 2.894172 2.661015 3.233293 3.399614 17 H 4.886643 2.782534 2.213667 3.293746 3.404637 18 H 4.597137 3.970431 3.636395 4.335242 4.444170 19 O 3.893964 1.405188 2.065602 2.262122 3.322050 20 O 3.069001 2.262133 3.322063 1.405189 2.065593 21 C 3.351158 2.287735 3.257677 2.287728 3.257663 22 H 4.341925 2.998866 3.881646 2.998857 3.881605 23 H 2.729506 2.988164 3.911320 2.988162 3.911334 11 12 13 14 15 11 H 0.000000 12 H 4.942521 0.000000 13 C 2.202477 3.532683 0.000000 14 H 2.480612 4.189873 1.105988 0.000000 15 H 2.583364 4.219326 1.113735 1.762583 0.000000 16 C 3.532708 2.202483 1.543549 2.187348 2.171505 17 H 4.190215 2.480477 2.187341 2.307197 2.881003 18 H 4.219029 2.583554 2.171504 2.881273 2.251321 19 O 4.576664 3.067100 4.324921 4.572096 5.379549 20 O 3.066879 4.576968 3.886067 3.939348 4.866468 21 C 4.191114 4.191356 4.661198 4.900293 5.668098 22 H 5.081155 5.081377 5.637897 5.751677 6.671065 23 H 4.209148 4.209351 4.826675 5.278321 5.718729 16 17 18 19 20 16 C 0.000000 17 H 1.105985 0.000000 18 H 1.113738 1.762594 0.000000 19 O 3.886240 3.939913 4.866692 0.000000 20 O 4.325256 4.572959 5.379717 2.335007 0.000000 21 C 4.661425 4.900980 5.668220 1.456810 1.456807 22 H 5.638143 5.752416 6.671244 2.079725 2.079725 23 H 4.826824 5.278862 5.718693 2.082883 2.082881 21 22 23 21 C 0.000000 22 H 1.097178 0.000000 23 H 1.097227 1.866349 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8835980 1.0330122 0.9569098 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.5892973903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.000099 0.000000 0.000040 Rot= 1.000000 0.000000 -0.000064 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.336836795150E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032865 0.001195293 0.001516982 2 6 0.012245862 -0.003533365 0.007022689 3 6 0.012250378 0.003534766 0.007026246 4 6 -0.000031449 -0.001195035 0.001518769 5 1 -0.000357725 0.000052046 -0.000064258 6 1 -0.000357588 -0.000052056 -0.000064045 7 6 -0.010975457 -0.002834162 -0.010601173 8 1 -0.000677968 0.000194559 -0.000294410 9 6 -0.010979711 0.002837859 -0.010603761 10 1 -0.000677896 -0.000194404 -0.000294559 11 1 0.001560719 0.000454616 0.001031925 12 1 0.001560342 -0.000455255 0.001031675 13 6 0.002164368 0.000107034 0.001525196 14 1 -0.000757585 -0.000041037 0.000266087 15 1 0.000632228 -0.000021666 -0.000844929 16 6 0.002161772 -0.000108327 0.001520008 17 1 -0.000757985 0.000040936 0.000264813 18 1 0.000632287 0.000021518 -0.000845373 19 8 -0.002890365 0.000059282 -0.000141396 20 8 -0.002891843 -0.000061203 -0.000142865 21 6 -0.001590954 -0.000001211 0.000937057 22 1 -0.000216468 -0.000000205 0.000178749 23 1 -0.000012097 0.000000017 0.000056570 ------------------------------------------------------------------- Cartesian Forces: Max 0.012250378 RMS 0.003729509 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 = 0.000034845 at pt 27 Maximum DWI gradient std dev = 0.073838268 at pt 59 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25737 NET REACTION COORDINATE UP TO THIS POINT = 2.57321 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.645079 -0.729007 1.442005 2 6 0 1.180373 -1.406590 0.407093 3 6 0 1.179997 1.406468 0.407742 4 6 0 0.644947 0.728254 1.442371 5 1 0 0.086850 -1.229984 2.229048 6 1 0 0.086716 1.228734 2.229729 7 6 0 -0.730185 -0.674764 -1.100742 8 1 0 -0.230064 -1.447843 -1.636725 9 6 0 -0.730345 0.675365 -1.100380 10 1 0 -0.230456 1.448852 -1.636000 11 1 0 1.031106 2.477794 0.286396 12 1 0 1.031706 -2.477878 0.285160 13 6 0 2.130958 0.772190 -0.567267 14 1 0 1.962804 1.152912 -1.592554 15 1 0 3.150879 1.125706 -0.289889 16 6 0 2.131352 -0.771594 -0.567426 17 1 0 1.963779 -1.152183 -1.592856 18 1 0 3.151350 -1.124643 -0.289724 19 8 0 -1.727113 -1.167519 -0.242834 20 8 0 -1.727365 1.167440 -0.242189 21 6 0 -2.381914 -0.000268 0.332685 22 1 0 -3.430423 -0.000294 0.008559 23 1 0 -2.203984 -0.000547 1.415358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347851 0.000000 3 C 2.432302 2.813058 0.000000 4 C 1.457261 2.432291 1.347854 0.000000 5 H 1.087214 2.132253 3.385706 2.182895 0.000000 6 H 2.182895 3.385709 2.132249 1.087214 2.458719 7 C 2.891341 2.541528 3.202475 3.213544 3.473228 8 H 3.280424 2.483591 3.783544 3.870642 3.884855 9 C 3.213686 3.202788 2.541328 2.891333 3.922150 10 H 3.870885 3.783942 2.483558 3.280543 4.713326 11 H 3.430455 3.889124 1.088408 2.132203 4.291053 12 H 2.132211 1.088406 3.889109 3.430453 2.495735 13 C 2.915237 2.569061 1.502425 2.499761 4.000807 14 H 3.806123 3.340934 2.162930 3.335844 4.878734 15 H 3.566294 3.283474 2.109477 3.072196 4.613306 16 C 2.499728 1.502421 2.569044 2.915173 3.494335 17 H 3.335931 2.162925 3.341168 3.806306 4.258623 18 H 3.071939 2.109455 3.283171 3.565871 3.968182 19 O 2.942494 2.988818 3.936997 3.472829 3.066687 20 O 3.472969 3.937275 2.988695 2.942531 3.891791 21 C 3.305199 3.830557 3.830372 3.305152 3.347117 22 H 4.381268 4.836935 4.836765 4.381237 4.337502 23 H 2.940837 3.800976 3.800829 2.940796 2.724248 6 7 8 9 10 6 H 0.000000 7 C 3.922075 0.000000 8 H 4.713161 1.065387 0.000000 9 C 3.473246 1.350129 2.246321 0.000000 10 H 3.884960 2.246325 2.896695 1.065392 0.000000 11 H 2.495710 3.868451 4.549678 2.876562 2.519101 12 H 4.291076 2.876839 2.519261 3.868784 4.550068 13 C 3.494359 3.250294 3.412728 2.912154 2.678869 14 H 4.258557 3.291576 3.402139 2.779090 2.213563 15 H 3.968398 4.354518 4.457341 3.990438 3.653747 16 C 4.000741 2.912421 2.678992 3.250698 3.413264 17 H 4.878964 2.779847 2.214111 3.292532 3.403220 18 H 4.612809 3.990796 3.654152 4.354853 4.457796 19 O 3.891732 1.404521 2.064623 2.263880 3.320586 20 O 3.066762 2.263890 3.320594 1.404521 2.064616 21 C 3.347142 2.288638 3.256456 2.288632 3.256446 22 H 4.337555 2.996122 3.878744 2.996112 3.878710 23 H 2.724269 2.992893 3.912318 2.992893 3.912334 11 12 13 14 15 11 H 0.000000 12 H 4.955672 0.000000 13 C 2.201704 3.535241 0.000000 14 H 2.480690 4.192302 1.106544 0.000000 15 H 2.579474 4.219881 1.114518 1.763291 0.000000 16 C 3.535262 2.201711 1.543784 2.187012 2.171683 17 H 4.192636 2.480559 2.187005 2.305095 2.880226 18 H 4.219585 2.579656 2.171682 2.880497 2.250348 19 O 4.601757 3.099500 4.330409 4.563073 5.390352 20 O 3.099289 4.602056 3.892115 3.929510 4.878656 21 C 4.218014 4.218248 4.666114 4.890087 5.680424 22 H 5.111101 5.111314 5.644225 5.742852 6.683598 23 H 4.228775 4.228972 4.829042 5.266889 5.731567 16 17 18 19 20 16 C 0.000000 17 H 1.106542 0.000000 18 H 1.114521 1.763303 0.000000 19 O 3.892283 3.930074 4.878877 0.000000 20 O 4.330743 4.563934 5.390525 2.334959 0.000000 21 C 4.666339 4.890773 5.680547 1.456867 1.456865 22 H 5.644467 5.743588 6.683777 2.080115 2.080116 23 H 4.829191 5.267434 5.731535 2.082986 2.082983 21 22 23 21 C 0.000000 22 H 1.097465 0.000000 23 H 1.097197 1.866343 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8758187 1.0265095 0.9521267 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.0738153348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.000118 0.000000 -0.000039 Rot= 1.000000 0.000000 -0.000110 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.359864446166E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001182500 -0.001685839 -0.000998377 2 6 0.010091688 -0.001489901 0.009099814 3 6 0.010095722 0.001487963 0.009103946 4 6 0.001183570 0.001688300 -0.000996727 5 1 -0.000208551 0.000010029 -0.000107425 6 1 -0.000208398 -0.000010002 -0.000107309 7 6 -0.010955799 0.003843274 -0.008854603 8 1 0.000135857 -0.000942386 -0.000842499 9 6 -0.010957039 -0.003839660 -0.008859571 10 1 0.000134887 0.000942028 -0.000841678 11 1 0.001335050 0.000141052 0.000922541 12 1 0.001334782 -0.000140652 0.000922591 13 6 0.002495178 0.000105404 0.001097025 14 1 -0.000550066 -0.000122547 0.000279252 15 1 0.000060008 -0.000062707 -0.000753887 16 6 0.002492784 -0.000106631 0.001092528 17 1 -0.000550589 0.000122663 0.000278693 18 1 0.000060119 0.000062337 -0.000754567 19 8 -0.002883086 -0.000090496 -0.000310008 20 8 -0.002884776 0.000088931 -0.000311510 21 6 -0.001339363 -0.000001002 0.000721769 22 1 -0.000109030 -0.000000184 0.000192079 23 1 0.000044553 0.000000024 0.000027923 ------------------------------------------------------------------- Cartesian Forces: Max 0.010957039 RMS 0.003521210 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= -0.0000812651 Current lowest Hessian eigenvalue = 0.0002248509 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014928 at pt 24 Maximum DWI gradient std dev = 0.098053291 at pt 29 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25744 NET REACTION COORDINATE UP TO THIS POINT = 2.83064 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646768 -0.730391 1.441804 2 6 0 1.193907 -1.408846 0.418056 3 6 0 1.193536 1.408722 0.418711 4 6 0 0.646638 0.729640 1.442172 5 1 0 0.084355 -1.229301 2.227466 6 1 0 0.084224 1.228052 2.228150 7 6 0 -0.744503 -0.672302 -1.113624 8 1 0 -0.232962 -1.451758 -1.639259 9 6 0 -0.744665 0.672907 -1.113267 10 1 0 -0.233364 1.452762 -1.638539 11 1 0 1.051835 2.481370 0.300718 12 1 0 1.052430 -2.481456 0.299480 13 6 0 2.133859 0.772202 -0.565625 14 1 0 1.954074 1.152018 -1.589179 15 1 0 3.155864 1.125858 -0.299932 16 6 0 2.134250 -0.771608 -0.565790 17 1 0 1.955042 -1.151288 -1.589493 18 1 0 3.156337 -1.124798 -0.299775 19 8 0 -1.729960 -1.167564 -0.243273 20 8 0 -1.730214 1.167484 -0.242629 21 6 0 -2.383793 -0.000269 0.333730 22 1 0 -3.432887 -0.000297 0.011770 23 1 0 -2.203194 -0.000547 1.415891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344515 0.000000 3 C 2.433409 2.817568 0.000000 4 C 1.460032 2.433401 1.344516 0.000000 5 H 1.087421 2.130095 3.385417 2.184102 0.000000 6 H 2.184101 3.385420 2.130090 1.087421 2.457354 7 C 2.910193 2.577980 3.230280 3.229986 3.487139 8 H 3.284394 2.504066 3.801642 3.876521 3.886096 9 C 3.230127 3.230589 2.577790 2.910191 3.932705 10 H 3.876765 3.802038 2.504049 3.284523 4.715974 11 H 3.432429 3.894577 1.088382 2.129709 4.291557 12 H 2.129717 1.088379 3.894562 3.432427 2.494432 13 C 2.915304 2.570624 1.502758 2.498977 4.000980 14 H 3.799917 3.341388 2.162391 3.328195 4.871684 15 H 3.574195 3.284738 2.108836 3.080281 4.622627 16 C 2.498947 1.502754 2.570608 2.915244 3.494829 17 H 3.328287 2.162387 3.341620 3.800106 4.251439 18 H 3.080031 2.108814 3.284438 3.573781 3.979314 19 O 2.946089 3.007419 3.952506 3.476827 3.065959 20 O 3.476965 3.952779 3.007304 2.946131 3.890837 21 C 3.308354 3.845925 3.845746 3.308311 3.344923 22 H 4.384247 4.853483 4.853321 4.384219 4.334830 23 H 2.942045 3.810417 3.810274 2.942007 2.720547 6 7 8 9 10 6 H 0.000000 7 C 3.932631 0.000000 8 H 4.715808 1.070289 0.000000 9 C 3.487163 1.345209 2.247824 0.000000 10 H 3.886211 2.247821 2.904521 1.070287 0.000000 11 H 2.494408 3.895233 4.569870 2.915013 2.543715 12 H 4.291578 2.915283 2.543860 3.895564 4.570259 13 C 3.494851 3.266782 3.420604 2.931837 2.686643 14 H 4.251367 3.291901 3.400777 2.781947 2.208567 15 H 3.979524 4.371309 4.463413 4.010088 3.658635 16 C 4.000919 2.932099 2.686751 3.267186 3.421142 17 H 4.871921 2.782701 2.209100 3.292856 3.401854 18 H 4.622141 4.010444 3.659026 4.371651 4.463876 19 O 3.890781 1.404962 2.066530 2.261643 3.324557 20 O 3.066040 2.261651 3.324570 1.404963 2.066520 21 C 3.344953 2.287736 3.259691 2.287730 3.259677 22 H 4.334888 2.990904 3.882287 2.990894 3.882247 23 H 2.720570 2.996245 3.914304 2.996246 3.914318 11 12 13 14 15 11 H 0.000000 12 H 4.962827 0.000000 13 C 2.200586 3.536126 0.000000 14 H 2.480508 4.193105 1.106456 0.000000 15 H 2.573933 4.218584 1.113626 1.762709 0.000000 16 C 3.536146 2.200593 1.543810 2.186350 2.171349 17 H 4.193434 2.480378 2.186343 2.303307 2.879295 18 H 4.218290 2.574112 2.171348 2.879565 2.250657 19 O 4.620501 3.124514 4.335400 4.556756 5.397617 20 O 3.124311 4.620796 3.897644 3.922679 4.886591 21 C 4.238297 4.238525 4.670624 4.882872 5.688365 22 H 5.133702 5.133907 5.649672 5.736742 6.691564 23 H 4.242492 4.242685 4.830484 5.257541 5.738671 16 17 18 19 20 16 C 0.000000 17 H 1.106453 0.000000 18 H 1.113629 1.762720 0.000000 19 O 3.897809 3.923240 4.886811 0.000000 20 O 4.335734 4.557615 5.397796 2.335048 0.000000 21 C 4.670848 4.883557 5.688492 1.457055 1.457053 22 H 5.649912 5.737473 6.691744 2.080269 2.080271 23 H 4.830634 5.258086 5.738644 2.082957 2.082954 21 22 23 21 C 0.000000 22 H 1.097386 0.000000 23 H 1.097128 1.866468 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8696839 1.0202580 0.9476874 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.6442508898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.000239 0.000000 0.000108 Rot= 1.000000 0.000000 -0.000062 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.381007444334E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164339 0.000731711 0.001341602 2 6 0.010087646 -0.002374620 0.005756544 3 6 0.010091421 0.002375547 0.005758988 4 6 0.000165238 -0.000731666 0.001343148 5 1 -0.000185739 0.000056376 -0.000078563 6 1 -0.000185679 -0.000056297 -0.000078307 7 6 -0.008581994 -0.002832603 -0.008722979 8 1 -0.001235918 0.000877236 -0.000055925 9 6 -0.008586009 0.002834073 -0.008723247 10 1 -0.001234524 -0.000875762 -0.000057113 11 1 0.001403822 0.000282608 0.000947480 12 1 0.001403493 -0.000282836 0.000947353 13 6 0.002266797 0.000046144 0.001380734 14 1 -0.000613959 -0.000054688 0.000240074 15 1 0.000481029 0.000012632 -0.000709389 16 6 0.002264946 -0.000047381 0.001376609 17 1 -0.000614359 0.000054649 0.000239194 18 1 0.000481022 -0.000012779 -0.000709917 19 8 -0.003007760 0.000101580 -0.000634273 20 8 -0.003009584 -0.000102742 -0.000635853 21 6 -0.001415691 -0.000001030 0.000833690 22 1 -0.000173549 -0.000000185 0.000217723 23 1 0.000035011 0.000000031 0.000022428 ------------------------------------------------------------------- Cartesian Forces: Max 0.010091421 RMS 0.003069794 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 = 0.000015677 at pt 26 Maximum DWI gradient std dev = 0.092958344 at pt 59 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25743 NET REACTION COORDINATE UP TO THIS POINT = 3.08807 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646894 -0.729907 1.442955 2 6 0 1.208151 -1.411677 0.426993 3 6 0 1.207786 1.411555 0.427652 4 6 0 0.646764 0.729157 1.443325 5 1 0 0.080065 -1.228717 2.225757 6 1 0 0.079935 1.227468 2.226445 7 6 0 -0.756864 -0.674088 -1.124671 8 1 0 -0.250932 -1.447419 -1.652209 9 6 0 -0.757031 0.674696 -1.124317 10 1 0 -0.251319 1.448438 -1.651480 11 1 0 1.080113 2.487122 0.319622 12 1 0 1.080701 -2.487211 0.318383 13 6 0 2.137582 0.772241 -0.563687 14 1 0 1.942008 1.150666 -1.585542 15 1 0 3.164295 1.126036 -0.314616 16 6 0 2.137970 -0.771648 -0.563859 17 1 0 1.942967 -1.149936 -1.585872 18 1 0 3.164770 -1.124981 -0.314471 19 8 0 -1.733503 -1.167480 -0.244073 20 8 0 -1.733759 1.167398 -0.243431 21 6 0 -2.385769 -0.000271 0.334887 22 1 0 -3.436072 -0.000301 0.016288 23 1 0 -2.202151 -0.000546 1.416475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346105 0.000000 3 C 2.435426 2.823232 0.000000 4 C 1.459064 2.435417 1.346107 0.000000 5 H 1.087605 2.131104 3.387620 2.183258 0.000000 6 H 2.183258 3.387622 2.131101 1.087606 2.456185 7 C 2.926834 2.610170 3.258752 3.245593 3.497632 8 H 3.301659 2.540331 3.824579 3.889173 3.898206 9 C 3.245735 3.259058 2.609995 2.926840 3.942931 10 H 3.889409 3.824966 2.540303 3.301778 4.723340 11 H 3.434943 3.902379 1.088493 2.130949 4.294287 12 H 2.130955 1.088491 3.902366 3.434941 2.494626 13 C 2.916370 2.571923 1.501997 2.500498 4.002275 14 H 3.792845 3.339827 2.158725 3.321048 4.863568 15 H 3.587603 3.288841 2.111968 3.096100 4.637977 16 C 2.500470 1.501995 2.571908 2.916315 3.496547 17 H 3.321148 2.158724 3.340060 3.793042 4.243245 18 H 3.095856 2.111947 3.288548 3.587203 3.997364 19 O 2.950224 3.027093 3.969108 3.479974 3.064774 20 O 3.480111 3.969375 3.026988 2.950270 3.889501 21 C 3.310170 3.862229 3.862058 3.310130 3.341378 22 H 4.386150 4.871290 4.871137 4.386125 4.330587 23 H 2.941042 3.821064 3.820926 2.941005 2.715116 6 7 8 9 10 6 H 0.000000 7 C 3.942857 0.000000 8 H 4.723182 1.064098 0.000000 9 C 3.497667 1.348784 2.244589 0.000000 10 H 3.898315 2.244598 2.895857 1.064106 0.000000 11 H 2.494605 3.931122 4.597871 2.957186 2.595539 12 H 4.294307 2.957442 2.595697 3.931450 4.598257 13 C 3.496567 3.283959 3.437552 2.950018 2.710606 14 H 4.243166 3.290295 3.400511 2.779224 2.214429 15 H 3.997569 4.390003 4.480580 4.029408 3.682060 16 C 4.002220 2.950270 2.710724 3.284366 3.438081 17 H 4.863815 2.779969 2.214969 3.291247 3.401579 18 H 4.637507 4.029757 3.682462 4.390355 4.481042 19 O 3.889446 1.404533 2.063790 2.263170 3.319743 20 O 3.064863 2.263179 3.319744 1.404533 2.063787 21 C 3.341412 2.288595 3.255813 2.288589 3.255808 22 H 4.330649 2.988968 3.875971 2.988956 3.875944 23 H 2.715141 2.999990 3.913760 2.999991 3.913777 11 12 13 14 15 11 H 0.000000 12 H 4.974334 0.000000 13 C 2.199840 3.538230 0.000000 14 H 2.481659 4.195346 1.107088 0.000000 15 H 2.568780 4.218721 1.114158 1.763476 0.000000 16 C 3.538246 2.199847 1.543889 2.185756 2.171790 17 H 4.195667 2.481531 2.185749 2.300602 2.878851 18 H 4.218431 2.568952 2.171791 2.879122 2.251018 19 O 4.646537 3.158764 4.341655 4.547826 5.408662 20 O 3.158572 4.646825 3.904612 3.913158 4.898747 21 C 4.266110 4.266328 4.675993 4.872613 5.700319 22 H 5.164805 5.164999 5.656749 5.728379 6.703953 23 H 4.262023 4.262209 4.832342 5.245136 5.750184 16 17 18 19 20 16 C 0.000000 17 H 1.107086 0.000000 18 H 1.114161 1.763487 0.000000 19 O 3.904773 3.913715 4.898963 0.000000 20 O 4.341988 4.548681 5.408848 2.334878 0.000000 21 C 4.676214 4.873295 5.700449 1.457060 1.457058 22 H 5.656986 5.729104 6.704134 2.080585 2.080587 23 H 4.832492 5.245683 5.750162 2.082975 2.082972 21 22 23 21 C 0.000000 22 H 1.097562 0.000000 23 H 1.097064 1.866303 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8627246 1.0136269 0.9428539 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.1464874353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.000067 0.000000 -0.000042 Rot= 1.000000 0.000000 -0.000130 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.399975841412E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001148864 -0.001251495 -0.000601001 2 6 0.008310598 -0.000789704 0.007272889 3 6 0.008313302 0.000788105 0.007275881 4 6 0.001149903 0.001253657 -0.000599716 5 1 -0.000019657 0.000022267 -0.000132051 6 1 -0.000019543 -0.000022197 -0.000132013 7 6 -0.009495825 0.003527841 -0.006716981 8 1 0.000418004 -0.001349415 -0.001086932 9 6 -0.009494345 -0.003523085 -0.006720863 10 1 0.000415683 0.001347380 -0.001084973 11 1 0.001148653 0.000023196 0.000798453 12 1 0.001148268 -0.000023043 0.000798401 13 6 0.002406923 0.000095952 0.000999173 14 1 -0.000411779 -0.000114026 0.000308120 15 1 0.000019789 -0.000037631 -0.000609485 16 6 0.002404850 -0.000097146 0.000995161 17 1 -0.000412221 0.000114120 0.000307956 18 1 0.000019621 0.000037415 -0.000610106 19 8 -0.002940725 -0.000044269 -0.000693469 20 8 -0.002942651 0.000042941 -0.000695061 21 6 -0.001147591 -0.000000702 0.000688119 22 1 -0.000111276 -0.000000180 0.000208834 23 1 0.000091155 0.000000020 0.000029665 ------------------------------------------------------------------- Cartesian Forces: Max 0.009495825 RMS 0.002930413 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 = 0.000018667 at pt 25 Maximum DWI gradient std dev = 0.128015498 at pt 29 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25739 NET REACTION COORDINATE UP TO THIS POINT = 3.34547 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648953 -0.730929 1.443238 2 6 0 1.221623 -1.413280 0.437343 3 6 0 1.221261 1.413155 0.438004 4 6 0 0.648826 0.730181 1.443610 5 1 0 0.080260 -1.228570 2.224940 6 1 0 0.080132 1.227324 2.225630 7 6 0 -0.771488 -0.672121 -1.137249 8 1 0 -0.254838 -1.452611 -1.656498 9 6 0 -0.771653 0.672735 -1.136896 10 1 0 -0.255244 1.453617 -1.655778 11 1 0 1.101980 2.490020 0.334688 12 1 0 1.102561 -2.490110 0.333446 13 6 0 2.141141 0.772231 -0.561757 14 1 0 1.934145 1.149777 -1.581493 15 1 0 3.169563 1.126436 -0.324273 16 6 0 2.141526 -0.771640 -0.561934 17 1 0 1.935100 -1.149047 -1.581832 18 1 0 3.170038 -1.125383 -0.324135 19 8 0 -1.737123 -1.167514 -0.245094 20 8 0 -1.737381 1.167431 -0.244453 21 6 0 -2.387749 -0.000272 0.336142 22 1 0 -3.439005 -0.000305 0.020838 23 1 0 -2.200213 -0.000546 1.417040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343643 0.000000 3 C 2.436212 2.826435 0.000000 4 C 1.461110 2.436205 1.343644 0.000000 5 H 1.087252 2.128927 3.387291 2.184136 0.000000 6 H 2.184136 3.387294 2.128923 1.087252 2.455894 7 C 2.946188 2.645968 3.286465 3.262603 3.512752 8 H 3.308478 2.562353 3.844271 3.897674 3.902313 9 C 3.262742 3.286767 2.645797 2.946196 3.955080 10 H 3.897912 3.844658 2.562348 3.308612 4.729341 11 H 3.436369 3.906482 1.088365 2.128870 4.294750 12 H 2.128877 1.088363 3.906470 3.436367 2.492856 13 C 2.916525 2.572969 1.502160 2.500054 4.002014 14 H 3.786524 3.339557 2.157763 3.313511 4.856166 15 H 3.595465 3.290089 2.111671 3.104278 4.646324 16 C 2.500029 1.502158 2.572955 2.916475 3.496322 17 H 3.313615 2.157762 3.339789 3.786727 4.235359 18 H 3.104041 2.111647 3.289797 3.595073 4.006889 19 O 2.955406 3.046358 3.984785 3.485070 3.067193 20 O 3.485206 3.985049 3.046259 2.955457 3.891342 21 C 3.313772 3.877422 3.877255 3.313734 3.341757 22 H 4.389582 4.887885 4.887737 4.389561 4.330349 23 H 2.941411 3.829437 3.829301 2.941376 2.713172 6 7 8 9 10 6 H 0.000000 7 C 3.955010 0.000000 8 H 4.729183 1.070378 0.000000 9 C 3.512789 1.344857 2.248150 0.000000 10 H 3.902437 2.248142 2.906228 1.070371 0.000000 11 H 2.492837 3.959245 4.620618 2.996429 2.622622 12 H 4.294768 2.996680 2.622750 3.959568 4.620999 13 C 3.496340 3.301629 3.448056 2.970699 2.720998 14 H 4.235275 3.291978 3.401425 2.783268 2.211621 15 H 4.007089 4.407677 4.489190 4.049616 3.689073 16 C 4.001963 2.970950 2.721094 3.302032 3.448590 17 H 4.856420 2.784013 2.212138 3.292928 3.402490 18 H 4.645863 4.049966 3.689450 4.408031 4.489663 19 O 3.891290 1.404922 2.066521 2.261406 3.325105 20 O 3.067287 2.261412 3.325120 1.404923 2.066512 21 C 3.341794 2.287917 3.260247 2.287913 3.260233 22 H 4.330416 2.984652 3.880923 2.984643 3.880884 23 H 2.713200 3.002776 3.916582 3.002779 3.916594 11 12 13 14 15 11 H 0.000000 12 H 4.980130 0.000000 13 C 2.198697 3.538772 0.000000 14 H 2.482036 4.196105 1.106909 0.000000 15 H 2.562907 4.217167 1.113334 1.762782 0.000000 16 C 3.538787 2.198703 1.543871 2.185028 2.171643 17 H 4.196421 2.481907 2.185021 2.298824 2.878051 18 H 4.216877 2.563075 2.171643 2.878320 2.251818 19 O 4.666284 3.185557 4.347852 4.542467 5.417014 20 O 3.185376 4.666567 3.911496 3.907441 4.907765 21 C 4.287163 4.287373 4.681221 4.866077 5.708707 22 H 5.188522 5.188706 5.663413 5.723713 6.712809 23 H 4.275381 4.275561 4.833237 5.235204 5.756453 16 17 18 19 20 16 C 0.000000 17 H 1.106906 0.000000 18 H 1.113337 1.762792 0.000000 19 O 3.911652 3.907996 4.907978 0.000000 20 O 4.348185 4.543322 5.417205 2.334945 0.000000 21 C 4.681440 4.866758 5.708838 1.457259 1.457257 22 H 5.663648 5.724436 6.712991 2.080745 2.080747 23 H 4.833387 5.235753 5.756435 2.083016 2.083013 21 22 23 21 C 0.000000 22 H 1.097522 0.000000 23 H 1.097046 1.866544 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8567899 1.0069511 0.9380982 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.6878830343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.000321 0.000000 0.000121 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.417396085646E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000555737 0.000690453 0.001018953 2 6 0.008143422 -0.001443949 0.004664475 3 6 0.008146678 0.001444766 0.004666277 4 6 0.000556338 -0.000690302 0.001019985 5 1 -0.000191355 -0.000012449 0.000061560 6 1 -0.000191286 0.000012443 0.000061803 7 6 -0.006843051 -0.002591430 -0.006900817 8 1 -0.001310433 0.001022403 0.000019801 9 6 -0.006847438 0.002590280 -0.006899479 10 1 -0.001307793 -0.001019219 0.000017706 11 1 0.001173243 0.000196806 0.000793342 12 1 0.001172986 -0.000197102 0.000793283 13 6 0.002202914 0.000005280 0.001225344 14 1 -0.000477846 -0.000037705 0.000199024 15 1 0.000391843 0.000021016 -0.000554464 16 6 0.002201416 -0.000006245 0.001222364 17 1 -0.000478301 0.000037613 0.000198142 18 1 0.000392097 -0.000021192 -0.000554945 19 8 -0.003016954 0.000154601 -0.001021128 20 8 -0.003018839 -0.000154993 -0.001022618 21 6 -0.001183885 -0.000000966 0.000750375 22 1 -0.000146558 -0.000000159 0.000241442 23 1 0.000077064 0.000000049 -0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.008146678 RMS 0.002504035 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 = 0.000015328 at pt 25 Maximum DWI gradient std dev = 0.109599591 at pt 59 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25748 NET REACTION COORDINATE UP TO THIS POINT = 3.60294 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649901 -0.730510 1.444367 2 6 0 1.235753 -1.415236 0.446346 3 6 0 1.235399 1.415113 0.447013 4 6 0 0.649775 0.729763 1.444741 5 1 0 0.076468 -1.227984 2.223738 6 1 0 0.076341 1.226737 2.224431 7 6 0 -0.783958 -0.673583 -1.147645 8 1 0 -0.274011 -1.448076 -1.670315 9 6 0 -0.784131 0.674198 -1.147295 10 1 0 -0.274391 1.449106 -1.669580 11 1 0 1.130005 2.494587 0.353528 12 1 0 1.130578 -2.494679 0.352283 13 6 0 2.145428 0.772229 -0.559702 14 1 0 1.923086 1.148575 -1.577349 15 1 0 3.177582 1.126867 -0.337925 16 6 0 2.145810 -0.771640 -0.559885 17 1 0 1.924028 -1.147845 -1.577705 18 1 0 3.178060 -1.125820 -0.337801 19 8 0 -1.741449 -1.167343 -0.246589 20 8 0 -1.741710 1.167258 -0.245952 21 6 0 -2.389790 -0.000274 0.337409 22 1 0 -3.442553 -0.000309 0.026732 23 1 0 -2.197907 -0.000545 1.417482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344663 0.000000 3 C 2.437462 2.830349 0.000000 4 C 1.460272 2.437454 1.344664 0.000000 5 H 1.087991 2.130288 3.389076 2.183641 0.000000 6 H 2.183641 3.389077 2.130286 1.087992 2.454721 7 C 2.962722 2.677703 3.314120 3.278023 3.523338 8 H 3.327125 2.600139 3.867718 3.911513 3.915983 9 C 3.278165 3.314417 2.677550 2.962739 3.965197 10 H 3.911740 3.868092 2.600113 3.327241 4.737915 11 H 3.438266 3.912353 1.088628 2.129781 4.297110 12 H 2.129787 1.088627 3.912344 3.438264 2.493593 13 C 2.917382 2.573839 1.501641 2.501315 4.003622 14 H 3.779249 3.337798 2.154529 3.306018 4.848329 15 H 3.607712 3.293641 2.114542 3.118558 4.660939 16 C 2.501292 1.501639 2.573826 2.917338 3.498426 17 H 3.306129 2.154531 3.338030 3.779459 4.227395 18 H 3.118329 2.114522 3.293357 3.607335 4.023902 19 O 2.961202 3.066814 4.001473 3.489636 3.067738 20 O 3.489772 4.001730 3.066726 2.961257 3.891314 21 C 3.316372 3.893398 3.893241 3.316337 3.338853 22 H 4.392159 4.905573 4.905434 4.392140 4.326376 23 H 2.939997 3.838551 3.838422 2.939963 2.707293 6 7 8 9 10 6 H 0.000000 7 C 3.965127 0.000000 8 H 4.737766 1.064457 0.000000 9 C 3.523386 1.347781 2.244508 0.000000 10 H 3.916093 2.244523 2.897182 1.064471 0.000000 11 H 2.493577 3.994255 4.648848 3.038124 2.675505 12 H 4.297126 3.038359 2.675660 3.994575 4.649227 13 C 3.498442 3.319241 3.466541 2.989514 2.746911 14 H 4.227305 3.291352 3.402715 2.781906 2.219850 15 H 4.024095 4.426180 4.507670 4.068803 3.713928 16 C 4.003577 2.989753 2.747027 3.319647 3.467061 17 H 4.848590 2.782637 2.220381 3.292297 3.403769 18 H 4.660495 4.069146 3.714328 4.426544 4.508137 19 O 3.891263 1.404453 2.063778 2.262521 3.320085 20 O 3.067840 2.262529 3.320079 1.404452 2.063778 21 C 3.338894 2.288542 3.256318 2.288536 3.256319 22 H 4.326447 2.983385 3.875004 2.983372 3.874987 23 H 2.707322 3.005346 3.915509 3.005349 3.915527 11 12 13 14 15 11 H 0.000000 12 H 4.989266 0.000000 13 C 2.198087 3.540386 0.000000 14 H 2.483750 4.198196 1.107555 0.000000 15 H 2.557604 4.216896 1.113685 1.763633 0.000000 16 C 3.540399 2.198093 1.543870 2.184506 2.172130 17 H 4.198505 2.483623 2.184499 2.296420 2.877979 18 H 4.216611 2.557767 2.172132 2.878247 2.252687 19 O 4.692027 3.220095 4.355204 4.534668 5.428500 20 O 3.219926 4.692304 3.919736 3.899192 4.920318 21 C 4.314341 4.314542 4.687192 4.856650 5.720328 22 H 5.219155 5.219329 5.671530 5.716913 6.725302 23 H 4.293329 4.293503 4.834356 5.222267 5.766142 16 17 18 19 20 16 C 0.000000 17 H 1.107554 0.000000 18 H 1.113689 1.763644 0.000000 19 O 3.919888 3.899740 4.920530 0.000000 20 O 4.355537 4.535517 5.428700 2.334602 0.000000 21 C 4.687410 4.857325 5.720464 1.457206 1.457206 22 H 5.671761 5.717626 6.725486 2.080968 2.080970 23 H 4.834506 5.222814 5.766132 2.083004 2.083001 21 22 23 21 C 0.000000 22 H 1.097647 0.000000 23 H 1.096985 1.866368 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8506858 1.0000488 0.9330800 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.1963758341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.000095 0.000000 0.000021 Rot= 1.000000 0.000000 -0.000128 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.432918798978E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001090251 -0.000866421 -0.000122226 2 6 0.006760409 -0.000461452 0.005603322 3 6 0.006762161 0.000460035 0.005605293 4 6 0.001091225 0.000868076 -0.000121068 5 1 0.000137570 0.000055613 -0.000190460 6 1 0.000137647 -0.000055473 -0.000190487 7 6 -0.007759558 0.002810752 -0.005192136 8 1 0.000304360 -0.001151439 -0.000970290 9 6 -0.007755600 -0.002804009 -0.005195495 10 1 0.000300577 0.001147019 -0.000967325 11 1 0.000941639 -0.000069646 0.000659066 12 1 0.000941195 0.000069822 0.000658979 13 6 0.002239607 0.000070363 0.000914467 14 1 -0.000287868 -0.000098208 0.000297881 15 1 0.000025808 -0.000022208 -0.000467146 16 6 0.002237840 -0.000071430 0.000910995 17 1 -0.000288154 0.000098360 0.000297993 18 1 0.000025333 0.000022085 -0.000467668 19 8 -0.002972772 -0.000068310 -0.000978756 20 8 -0.002974780 0.000067029 -0.000980219 21 6 -0.000976781 -0.000000385 0.000648295 22 1 -0.000104935 -0.000000181 0.000228093 23 1 0.000124827 0.000000007 0.000018891 ------------------------------------------------------------------- Cartesian Forces: Max 0.007759558 RMS 0.002376509 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 = 0.000012874 at pt 24 Maximum DWI gradient std dev = 0.128000133 at pt 29 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25753 NET REACTION COORDINATE UP TO THIS POINT = 3.86047 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652354 -0.731200 1.445130 2 6 0 1.249192 -1.416403 0.456112 3 6 0 1.248838 1.416277 0.456779 4 6 0 0.652229 0.730455 1.445507 5 1 0 0.078397 -1.228197 2.223371 6 1 0 0.078273 1.226952 2.224066 7 6 0 -0.798512 -0.672107 -1.159688 8 1 0 -0.281133 -1.452195 -1.677075 9 6 0 -0.798679 0.672729 -1.159336 10 1 0 -0.281547 1.453201 -1.676358 11 1 0 1.152072 2.496734 0.368672 12 1 0 1.152638 -2.496829 0.367425 13 6 0 2.149643 0.772199 -0.557497 14 1 0 1.916195 1.147682 -1.572799 15 1 0 3.183273 1.127360 -0.347053 16 6 0 2.150023 -0.771611 -0.557685 17 1 0 1.917132 -1.146953 -1.573164 18 1 0 3.183751 -1.126315 -0.346936 19 8 0 -1.745940 -1.167407 -0.248229 20 8 0 -1.746205 1.167322 -0.247592 21 6 0 -2.391844 -0.000274 0.338852 22 1 0 -3.445927 -0.000313 0.032762 23 1 0 -2.194744 -0.000545 1.417995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343084 0.000000 3 C 2.438091 2.832680 0.000000 4 C 1.461655 2.438086 1.343085 0.000000 5 H 1.087240 2.128235 3.388808 2.184187 0.000000 6 H 2.184186 3.388811 2.128232 1.087240 2.455149 7 C 2.982210 2.712540 3.341550 3.295279 3.538826 8 H 3.337574 2.625579 3.888738 3.922454 3.923381 9 C 3.295414 3.341843 2.712382 2.982225 3.978125 10 H 3.922686 3.889115 2.625589 3.337715 4.746297 11 H 3.439192 3.915319 1.088354 2.128182 4.297417 12 H 2.128187 1.088351 3.915308 3.439190 2.491577 13 C 2.917636 2.574528 1.501680 2.501203 4.003107 14 H 3.772981 3.337050 2.153299 3.298766 4.840785 15 H 3.615483 3.294917 2.114630 3.126818 4.668617 16 C 2.501182 1.501678 2.574515 2.917596 3.497767 17 H 3.298881 2.153302 3.337280 3.773197 4.219149 18 H 3.126593 2.114605 3.294635 3.615113 4.032378 19 O 2.968090 3.086893 4.017606 3.495974 3.072573 20 O 3.496109 4.017864 3.086811 2.968151 3.895297 21 C 3.320428 3.908492 3.908336 3.320396 3.340852 22 H 4.396008 4.922263 4.922128 4.395993 4.327508 23 H 2.939483 3.845850 3.845722 2.939451 2.706091 6 7 8 9 10 6 H 0.000000 7 C 3.978061 0.000000 8 H 4.746147 1.069536 0.000000 9 C 3.538872 1.344836 2.247489 0.000000 10 H 3.923515 2.247473 2.905396 1.069521 0.000000 11 H 2.491562 4.022712 4.672601 3.076887 2.706728 12 H 4.297432 3.077120 2.706832 4.023025 4.672973 13 C 3.497781 3.337704 3.479951 3.010765 2.761576 14 H 4.219055 3.294226 3.405654 2.786946 2.221292 15 H 4.032568 4.444442 4.519422 4.089307 3.725346 16 C 4.003067 3.011007 2.761657 3.338104 3.480482 17 H 4.841052 2.787681 2.221788 3.295167 3.406706 18 H 4.668181 4.089656 3.725706 4.444805 4.519906 19 O 3.895247 1.404885 2.066003 2.261310 3.324393 20 O 3.072681 2.261313 3.324413 1.404886 2.065992 21 C 3.340897 2.288162 3.259929 2.288159 3.259910 22 H 4.327584 2.980277 3.879101 2.980270 3.879059 23 H 2.706124 3.007475 3.917735 3.007478 3.917744 11 12 13 14 15 11 H 0.000000 12 H 4.993563 0.000000 13 C 2.197034 3.540627 0.000000 14 H 2.484579 4.198803 1.107395 0.000000 15 H 2.552102 4.215294 1.113021 1.763052 0.000000 16 C 3.540639 2.197039 1.543810 2.183762 2.172110 17 H 4.199107 2.484452 2.183755 2.294635 2.877318 18 H 4.215008 2.552262 2.172111 2.877585 2.253675 19 O 4.712216 3.247791 4.362716 4.530492 5.438094 20 O 3.247635 4.712487 3.928078 3.894834 4.930643 21 C 4.335352 4.335545 4.693108 4.850918 5.729219 22 H 5.243060 5.243223 5.679401 5.713849 6.735147 23 H 4.305654 4.305821 4.834604 5.211822 5.771536 16 17 18 19 20 16 C 0.000000 17 H 1.107392 0.000000 18 H 1.113024 1.763060 0.000000 19 O 3.928224 3.895379 4.930850 0.000000 20 O 4.363050 4.531341 5.438299 2.334729 0.000000 21 C 4.693324 4.851593 5.729356 1.457413 1.457411 22 H 5.679629 5.714559 6.735330 2.081110 2.081112 23 H 4.834754 5.212371 5.771528 2.083097 2.083094 21 22 23 21 C 0.000000 22 H 1.097626 0.000000 23 H 1.096995 1.866636 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8450139 0.9930077 0.9280213 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.7180993070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.000313 0.000000 0.000107 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.447026117810E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000927695 0.000503411 0.000760524 2 6 0.006375724 -0.000752710 0.003747538 3 6 0.006378685 0.000753603 0.003749098 4 6 0.000928044 -0.000503229 0.000761042 5 1 -0.000158387 -0.000038334 0.000120864 6 1 -0.000158360 0.000038315 0.000121133 7 6 -0.005616492 -0.001963940 -0.005240096 8 1 -0.001078750 0.000769461 -0.000055390 9 6 -0.005622627 0.001958860 -0.005237557 10 1 -0.001074164 -0.000763175 -0.000058754 11 1 0.000947909 0.000147240 0.000640040 12 1 0.000947774 -0.000147692 0.000640043 13 6 0.002080526 -0.000003198 0.001087173 14 1 -0.000342811 -0.000026533 0.000179591 15 1 0.000305446 0.000018746 -0.000415059 16 6 0.002079364 0.000002415 0.001085221 17 1 -0.000343320 0.000026380 0.000178807 18 1 0.000305828 -0.000018912 -0.000415516 19 8 -0.002954147 0.000160811 -0.001274938 20 8 -0.002955764 -0.000160426 -0.001276246 21 6 -0.000961684 -0.000001039 0.000661787 22 1 -0.000123309 -0.000000129 0.000259137 23 1 0.000112822 0.000000077 -0.000018439 ------------------------------------------------------------------- Cartesian Forces: Max 0.006378685 RMS 0.002014495 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 = 0.000008659 at pt 25 Maximum DWI gradient std dev = 0.099171359 at pt 59 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 4.11810 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654463 -0.730900 1.446417 2 6 0 1.263000 -1.417598 0.465013 3 6 0 1.262657 1.417475 0.465688 4 6 0 0.654339 0.730156 1.446794 5 1 0 0.076244 -1.227670 2.222819 6 1 0 0.076120 1.226426 2.223518 7 6 0 -0.811379 -0.673177 -1.169665 8 1 0 -0.299485 -1.449027 -1.690404 9 6 0 -0.811557 0.673797 -1.169318 10 1 0 -0.299847 1.450079 -1.689652 11 1 0 1.178835 2.500110 0.386720 12 1 0 1.179391 -2.500207 0.385469 13 6 0 2.154528 0.772177 -0.555191 14 1 0 1.906990 1.146670 -1.568101 15 1 0 3.190884 1.127936 -0.358914 16 6 0 2.154904 -0.771591 -0.555385 17 1 0 1.907915 -1.145942 -1.568481 18 1 0 3.191363 -1.126897 -0.358811 19 8 0 -1.751213 -1.167210 -0.250528 20 8 0 -1.751479 1.167123 -0.249896 21 6 0 -2.393954 -0.000277 0.340257 22 1 0 -3.449877 -0.000318 0.040250 23 1 0 -2.190921 -0.000543 1.418262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343511 0.000000 3 C 2.438697 2.835074 0.000000 4 C 1.461057 2.438690 1.343513 0.000000 5 H 1.088080 2.129399 3.389967 2.183917 0.000000 6 H 2.183917 3.389968 2.129398 1.088081 2.454096 7 C 2.999317 2.743972 3.368505 3.311122 3.550251 8 H 3.356392 2.662362 3.912270 3.937085 3.937446 9 C 3.311262 3.368791 2.743841 2.999345 3.988779 10 H 3.937297 3.912627 2.662325 3.356495 4.755966 11 H 3.440544 3.919394 1.088742 2.128752 4.299222 12 H 2.128757 1.088742 3.919388 3.440543 2.492416 13 C 2.918196 2.575026 1.501346 2.502055 4.004497 14 H 3.765821 3.335229 2.150535 3.291232 4.833239 15 H 3.626006 3.297778 2.117041 3.138928 4.681368 16 C 2.502037 1.501343 2.575016 2.918161 3.499607 17 H 3.291353 2.150538 3.335462 3.766043 4.211371 18 H 3.138713 2.117021 3.297504 3.625651 4.047089 19 O 2.976116 3.108081 4.034473 3.502511 3.075825 20 O 3.502646 4.034720 3.108014 2.976182 3.897426 21 C 3.324192 3.923987 3.923845 3.324162 3.339523 22 H 4.399621 4.939667 4.939545 4.399608 4.324757 23 H 2.937759 3.853090 3.852970 2.937728 2.700591 6 7 8 9 10 6 H 0.000000 7 C 3.988713 0.000000 8 H 4.755830 1.065434 0.000000 9 C 3.550310 1.346973 2.245023 0.000000 10 H 3.937547 2.245054 2.899106 1.065462 0.000000 11 H 2.492404 4.056234 4.700592 3.117424 2.756881 12 H 4.299235 3.117635 2.757046 4.056542 4.700961 13 C 3.499621 3.356073 3.499234 3.030592 2.787564 14 H 4.211273 3.295470 3.408979 2.788034 2.230911 15 H 4.047272 4.463119 4.538313 4.108836 3.749646 16 C 4.004462 3.030818 2.787689 3.356478 3.499740 17 H 4.833513 2.788748 2.231443 3.296407 3.410017 18 H 4.680949 4.109171 3.750057 4.463495 4.538777 19 O 3.897376 1.404339 2.064020 2.261953 3.320804 20 O 3.075941 2.261961 3.320782 1.404337 2.064024 21 C 3.339572 2.288493 3.257186 2.288487 3.257199 22 H 4.324837 2.979648 3.875421 2.979634 3.875422 23 H 2.700623 3.008810 3.916560 3.008812 3.916580 11 12 13 14 15 11 H 0.000000 12 H 5.000317 0.000000 13 C 2.196571 3.541783 0.000000 14 H 2.486631 4.200660 1.107929 0.000000 15 H 2.546993 4.214692 1.113159 1.763765 0.000000 16 C 3.541793 2.196575 1.543768 2.183296 2.172570 17 H 4.200959 2.486504 2.183289 2.292612 2.877426 18 H 4.214411 2.547148 2.172573 2.877691 2.254833 19 O 4.737140 3.281739 4.371367 4.524653 5.450116 20 O 3.281596 4.737404 3.937776 3.888763 4.943721 21 C 4.361068 4.361249 4.699702 4.843082 5.740394 22 H 5.272300 5.272451 5.688642 5.709501 6.747740 23 H 4.321180 4.321341 4.834723 5.198783 5.778897 16 17 18 19 20 16 C 0.000000 17 H 1.107928 0.000000 18 H 1.113163 1.763776 0.000000 19 O 3.937918 3.889301 4.943926 0.000000 20 O 4.371700 4.525494 5.450328 2.334333 0.000000 21 C 4.699916 4.843749 5.740535 1.457352 1.457353 22 H 5.688867 5.710201 6.747925 2.081261 2.081264 23 H 4.834873 5.199330 5.778897 2.083103 2.083100 21 22 23 21 C 0.000000 22 H 1.097714 0.000000 23 H 1.096958 1.866517 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8395962 0.9857869 0.9227298 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.2239018604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.000172 0.000000 0.000099 Rot= 1.000000 0.000000 -0.000118 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.459585272360E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001093328 -0.000516443 0.000276801 2 6 0.005424398 -0.000343682 0.004110915 3 6 0.005425137 0.000341862 0.004111910 4 6 0.001094404 0.000517902 0.000277952 5 1 0.000183134 0.000057470 -0.000159713 6 1 0.000183301 -0.000057384 -0.000159921 7 6 -0.006066513 0.001926725 -0.004070443 8 1 0.000050691 -0.000735804 -0.000730124 9 6 -0.006057845 -0.001914320 -0.004074557 10 1 0.000043301 0.000725586 -0.000724830 11 1 0.000751404 -0.000118072 0.000527340 12 1 0.000750833 0.000118519 0.000527157 13 6 0.002034310 0.000045984 0.000863004 14 1 -0.000190786 -0.000074374 0.000255843 15 1 0.000064563 -0.000009665 -0.000337562 16 6 0.002032572 -0.000046655 0.000859949 17 1 -0.000190892 0.000074591 0.000255949 18 1 0.000064068 0.000009539 -0.000337898 19 8 -0.002953977 -0.000093325 -0.001153148 20 8 -0.002956148 0.000091642 -0.001154232 21 6 -0.000835298 0.000000129 0.000591015 22 1 -0.000092022 -0.000000199 0.000247237 23 1 0.000148038 -0.000000027 -0.000002642 ------------------------------------------------------------------- Cartesian Forces: Max 0.006066513 RMS 0.001886213 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 = 0.000005467 at pt 23 Maximum DWI gradient std dev = 0.103436213 at pt 29 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 4.37580 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657520 -0.731328 1.447666 2 6 0 1.276303 -1.418453 0.474142 3 6 0 1.275955 1.418325 0.474811 4 6 0 0.657399 0.730586 1.448046 5 1 0 0.079175 -1.227981 2.223003 6 1 0 0.079056 1.226740 2.223704 7 6 0 -0.825675 -0.672148 -1.181018 8 1 0 -0.310012 -1.451571 -1.699317 9 6 0 -0.825838 0.672780 -1.180664 10 1 0 -0.310456 1.452559 -1.698619 11 1 0 1.200632 2.501590 0.401567 12 1 0 1.201182 -2.501690 0.400315 13 6 0 2.159429 0.772142 -0.552688 14 1 0 1.901274 1.145815 -1.563147 15 1 0 3.197080 1.128444 -0.367243 16 6 0 2.159802 -0.771558 -0.552887 17 1 0 1.902194 -1.145086 -1.563535 18 1 0 3.197560 -1.127407 -0.367149 19 8 0 -1.756703 -1.167297 -0.252849 20 8 0 -1.756974 1.167210 -0.252216 21 6 0 -2.396092 -0.000276 0.341862 22 1 0 -3.453735 -0.000323 0.048030 23 1 0 -2.186348 -0.000544 1.418623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342678 0.000000 3 C 2.439245 2.836779 0.000000 4 C 1.461914 2.439243 1.342678 0.000000 5 H 1.087334 2.127889 3.389896 2.184236 0.000000 6 H 2.184236 3.389899 2.127886 1.087333 2.454721 7 C 3.018833 2.777560 3.395394 3.328536 3.565819 8 H 3.370219 2.690988 3.934264 3.950138 3.947918 9 C 3.328662 3.395679 2.777404 3.018849 4.002111 10 H 3.950374 3.934642 2.691036 3.370385 4.766155 11 H 3.441084 3.921446 1.088348 2.127599 4.299419 12 H 2.127603 1.088345 3.921436 3.441083 2.490668 13 C 2.918488 2.575461 1.501278 2.502151 4.004050 14 H 3.759732 3.334157 2.149083 3.284346 4.825960 15 H 3.633458 3.299091 2.117501 3.146991 4.688652 16 C 2.502136 1.501277 2.575449 2.918457 3.498986 17 H 3.284470 2.149092 3.334383 3.759958 4.203349 18 H 3.146782 2.117477 3.298820 3.633111 4.055038 19 O 2.985012 3.129013 4.051166 3.510398 3.082852 20 O 3.510531 4.051422 3.128944 2.985084 3.903216 21 C 3.328932 3.938935 3.938786 3.328905 3.342588 22 H 4.404063 4.956403 4.956276 4.404055 4.326558 23 H 2.936405 3.859075 3.858952 2.936377 2.699300 6 7 8 9 10 6 H 0.000000 7 C 4.002055 0.000000 8 H 4.766006 1.068664 0.000000 9 C 3.565870 1.344928 2.246763 0.000000 10 H 3.948080 2.246718 2.904131 1.068622 0.000000 11 H 2.490655 4.084497 4.724748 3.155089 2.791887 12 H 4.299430 3.155312 2.791937 4.084797 4.725110 13 C 3.498995 3.375148 3.515366 3.052220 2.806504 14 H 4.203245 3.299586 3.413904 2.794136 2.237006 15 H 4.055212 4.481844 4.553087 4.129547 3.765691 16 C 4.004018 3.052460 2.806547 3.375539 3.515904 17 H 4.826238 2.794863 2.237459 3.300513 3.414942 18 H 4.688240 4.129899 3.766008 4.482210 4.553594 19 O 3.903170 1.404807 2.065429 2.261245 3.323481 20 O 3.082974 2.261245 3.323525 1.404810 2.065411 21 C 3.342642 2.288402 3.259509 2.288403 3.259474 22 H 4.326645 2.978021 3.878446 2.978020 3.878383 23 H 2.699340 3.010086 3.917610 3.010091 3.917612 11 12 13 14 15 11 H 0.000000 12 H 5.003281 0.000000 13 C 2.195652 3.541812 0.000000 14 H 2.487795 4.201143 1.107837 0.000000 15 H 2.542126 4.213150 1.112682 1.763406 0.000000 16 C 3.541820 2.195656 1.543700 2.182608 2.172652 17 H 4.201436 2.487670 2.182601 2.290901 2.876941 18 H 4.212869 2.542279 2.172654 2.877204 2.255851 19 O 4.757607 3.310032 4.380344 4.521964 5.461088 20 O 3.309900 4.757869 3.947731 3.886101 4.955542 21 C 4.381703 4.381880 4.706339 4.838382 5.749819 22 H 5.296008 5.296150 5.697823 5.708384 6.758692 23 H 4.332057 4.332210 4.834138 5.187846 5.783186 16 17 18 19 20 16 C 0.000000 17 H 1.107834 0.000000 18 H 1.112685 1.763413 0.000000 19 O 3.947866 3.886633 4.955742 0.000000 20 O 4.380681 4.522807 5.461308 2.334507 0.000000 21 C 4.706551 4.839048 5.749962 1.457545 1.457540 22 H 5.698045 5.709081 6.758878 2.081412 2.081413 23 H 4.834288 5.188393 5.783189 2.083201 2.083198 21 22 23 21 C 0.000000 22 H 1.097701 0.000000 23 H 1.096999 1.866761 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8342401 0.9784166 0.9173547 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.7288259962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.000299 -0.000001 0.000115 Rot= 1.000000 0.000000 -0.000094 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470870364460E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001203834 0.000308454 0.000612007 2 6 0.004867204 -0.000306604 0.002972441 3 6 0.004870796 0.000308866 0.002974255 4 6 0.001203492 -0.000308994 0.000612028 5 1 -0.000096313 -0.000039301 0.000124851 6 1 -0.000096537 0.000039403 0.000125427 7 6 -0.004631570 -0.001351860 -0.003887708 8 1 -0.000815256 0.000483784 -0.000139070 9 6 -0.004645693 0.001335299 -0.003882371 10 1 -0.000803877 -0.000467017 -0.000146896 11 1 0.000739075 0.000127047 0.000494521 12 1 0.000739275 -0.000127973 0.000494721 13 6 0.001922067 -0.000011183 0.000967585 14 1 -0.000223156 -0.000018195 0.000151855 15 1 0.000239235 0.000015494 -0.000290692 16 6 0.001921688 0.000010067 0.000966825 17 1 -0.000223743 0.000017979 0.000151472 18 1 0.000239341 -0.000015510 -0.000291223 19 8 -0.002837863 0.000146687 -0.001403973 20 8 -0.002838530 -0.000144911 -0.001405322 21 6 -0.000775757 -0.000001624 0.000572660 22 1 -0.000093363 -0.000000066 0.000266610 23 1 0.000135651 0.000000157 -0.000040002 ------------------------------------------------------------------- Cartesian Forces: Max 0.004870796 RMS 0.001616239 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 = 0.000003449 at pt 23 Maximum DWI gradient std dev = 0.078817457 at pt 59 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 4.63354 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660956 -0.731136 1.449297 2 6 0 1.289561 -1.419080 0.482704 3 6 0 1.289239 1.418961 0.483393 4 6 0 0.660833 0.730395 1.449677 5 1 0 0.079153 -1.227549 2.223220 6 1 0 0.079028 1.226305 2.223925 7 6 0 -0.838836 -0.672911 -1.190568 8 1 0 -0.327779 -1.449567 -1.712306 9 6 0 -0.839029 0.673531 -1.190229 10 1 0 -0.328072 1.450683 -1.711498 11 1 0 1.225745 2.504006 0.418471 12 1 0 1.226278 -2.504106 0.417210 13 6 0 2.164907 0.772105 -0.550075 14 1 0 1.894188 1.144928 -1.558040 15 1 0 3.204469 1.129101 -0.377101 16 6 0 2.165275 -0.771523 -0.550279 17 1 0 1.895097 -1.144203 -1.558440 18 1 0 3.204943 -1.128071 -0.377013 19 8 0 -1.763008 -1.167113 -0.255975 20 8 0 -1.763279 1.167025 -0.255350 21 6 0 -2.398269 -0.000281 0.343390 22 1 0 -3.458066 -0.000328 0.057218 23 1 0 -2.180924 -0.000538 1.418635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342652 0.000000 3 C 2.439391 2.838041 0.000000 4 C 1.461532 2.439381 1.342655 0.000000 5 H 1.088061 2.128654 3.390475 2.184094 0.000000 6 H 2.184094 3.390473 2.128657 1.088064 2.453855 7 C 3.036717 2.808323 3.421516 3.345022 3.578307 8 H 3.389613 2.726681 3.957815 3.965821 3.962734 9 C 3.345166 3.421786 2.808238 3.036762 4.013577 10 H 3.965997 3.958130 2.726581 3.389657 4.777108 11 H 3.442053 3.924131 1.088838 2.127958 4.300732 12 H 2.127960 1.088841 3.924130 3.442051 2.491419 13 C 2.918748 2.575685 1.501091 2.502596 4.005016 14 H 3.752940 3.332319 2.146743 3.277097 4.818810 15 H 3.642207 3.301418 2.119569 3.156923 4.699262 16 C 2.502581 1.501086 2.575682 2.918720 3.500309 17 H 3.277226 2.146742 3.332559 3.753171 4.195897 18 H 3.156713 2.119549 3.301150 3.641866 4.067145 19 O 2.995601 3.150763 4.068249 3.519203 3.089275 20 O 3.519339 4.068476 3.150726 2.995677 3.907922 21 C 3.334072 3.953794 3.953677 3.334047 3.343288 22 H 4.408889 4.973314 4.973219 4.408881 4.325455 23 H 2.934449 3.864258 3.864154 2.934418 2.694599 6 7 8 9 10 6 H 0.000000 7 C 4.013509 0.000000 8 H 4.776997 1.066108 0.000000 9 C 3.578384 1.346441 2.245326 0.000000 10 H 3.962780 2.245417 2.900250 1.066191 0.000000 11 H 2.491414 4.116345 4.752303 3.194033 2.839120 12 H 4.300741 3.194201 2.839363 4.116640 4.752657 13 C 3.500324 3.394226 3.535547 3.072970 2.832722 14 H 4.195794 3.302877 3.419408 2.797853 2.248439 15 H 4.067329 4.500810 4.572645 4.149530 3.789839 16 C 4.004991 3.073170 2.832908 3.394637 3.536015 17 H 4.819098 2.798542 2.249022 3.303813 3.420429 18 H 4.698863 4.149843 3.790316 4.501200 4.573075 19 O 3.907870 1.404205 2.064113 2.261534 3.321210 20 O 3.089403 2.261546 3.321135 1.404198 2.064133 21 C 3.343341 2.288512 3.257798 2.288501 3.257848 22 H 4.325538 2.978204 3.876880 2.978180 3.876937 23 H 2.694628 3.010186 3.916200 3.010186 3.916226 11 12 13 14 15 11 H 0.000000 12 H 5.008111 0.000000 13 C 2.195356 3.542629 0.000000 14 H 2.490081 4.202757 1.108277 0.000000 15 H 2.537449 4.212405 1.112680 1.764002 0.000000 16 C 3.542638 2.195357 1.543628 2.182168 2.173082 17 H 4.203050 2.489949 2.182162 2.289131 2.877138 18 H 4.212126 2.537592 2.173084 2.877400 2.257172 19 O 4.781697 3.343136 4.390395 4.518406 5.473855 20 O 3.343024 4.781944 3.958973 3.882597 4.969384 21 C 4.405742 4.405897 4.713537 4.832405 5.760667 22 H 5.323558 5.323681 5.708176 5.706776 6.771529 23 H 4.344935 4.345081 4.833119 5.174865 5.788195 16 17 18 19 20 16 C 0.000000 17 H 1.108275 0.000000 18 H 1.112681 1.764009 0.000000 19 O 3.959105 3.883127 4.969578 0.000000 20 O 4.390727 4.519240 5.474075 2.334138 0.000000 21 C 4.713745 4.833064 5.760805 1.457495 1.457500 22 H 5.708393 5.707464 6.771709 2.081513 2.081517 23 H 4.833268 5.175412 5.788199 2.083235 2.083232 21 22 23 21 C 0.000000 22 H 1.097753 0.000000 23 H 1.096991 1.866694 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8293509 0.9708987 0.9117705 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.2273405093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.000245 0.000001 0.000159 Rot= 1.000000 -0.000001 -0.000111 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.480936064998E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001089436 -0.000252588 0.000563009 2 6 0.004345409 -0.000335477 0.002921673 3 6 0.004343117 0.000329944 0.002921302 4 6 0.001092164 0.000255849 0.000564075 5 1 0.000191408 0.000049997 -0.000103305 6 1 0.000192165 -0.000050212 -0.000104367 7 6 -0.004715005 0.001314592 -0.003188023 8 1 -0.000092214 -0.000450302 -0.000534446 9 6 -0.004688339 -0.001279174 -0.003197650 10 1 -0.000114067 0.000417805 -0.000519553 11 1 0.000561731 -0.000146296 0.000393248 12 1 0.000560543 0.000147704 0.000392608 13 6 0.001809313 0.000035014 0.000794861 14 1 -0.000103032 -0.000054584 0.000209058 15 1 0.000082898 -0.000001592 -0.000220497 16 6 0.001806425 -0.000034004 0.000791361 17 1 -0.000102903 0.000054877 0.000208315 18 1 0.000083484 0.000001078 -0.000220386 19 8 -0.002859395 -0.000111110 -0.001209557 20 8 -0.002863009 0.000107170 -0.001209471 21 6 -0.000711245 0.000001780 0.000523351 22 1 -0.000068136 -0.000000283 0.000253608 23 1 0.000159253 -0.000000188 -0.000029212 ------------------------------------------------------------------- Cartesian Forces: Max 0.004715005 RMS 0.001505555 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 = 0.000002197 at pt 22 Maximum DWI gradient std dev = 0.081845383 at pt 29 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 4.89131 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664774 -0.731391 1.451050 2 6 0 1.302643 -1.419758 0.491159 3 6 0 1.302281 1.419618 0.491815 4 6 0 0.664658 0.730654 1.451434 5 1 0 0.083116 -1.227859 2.224143 6 1 0 0.083013 1.226626 2.224846 7 6 0 -0.852940 -0.672178 -1.201300 8 1 0 -0.340515 -1.451171 -1.722408 9 6 0 -0.853076 0.672829 -1.200931 10 1 0 -0.341093 1.452056 -1.721812 11 1 0 1.246261 2.504824 0.432227 12 1 0 1.246805 -2.504932 0.430980 13 6 0 2.170495 0.772085 -0.547258 14 1 0 1.890320 1.144167 -1.552795 15 1 0 3.211064 1.129550 -0.383938 16 6 0 2.170863 -0.771503 -0.547468 17 1 0 1.891213 -1.143434 -1.553208 18 1 0 3.211557 -1.128518 -0.383881 19 8 0 -1.769537 -1.167224 -0.258971 20 8 0 -1.769819 1.167137 -0.258334 21 6 0 -2.400484 -0.000275 0.345155 22 1 0 -3.462354 -0.000333 0.066826 23 1 0 -2.174842 -0.000547 1.418772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342430 0.000000 3 C 2.439956 2.839377 0.000000 4 C 1.462045 2.439964 1.342424 0.000000 5 H 1.087419 2.127747 3.390642 2.184272 0.000000 6 H 2.184271 3.390652 2.127735 1.087413 2.454485 7 C 3.056455 2.840744 3.447786 3.362742 3.594251 8 H 3.405807 2.756960 3.980326 3.980453 3.975500 9 C 3.362841 3.448073 2.840536 3.056452 4.027431 10 H 3.980736 3.980757 2.757150 3.406089 4.788784 11 H 3.442269 3.925430 1.088283 2.127139 4.300789 12 H 2.127146 1.088275 3.925414 3.442272 2.490084 13 C 2.919053 2.575976 1.500923 2.502804 4.004696 14 H 3.747368 3.331190 2.145249 3.270876 4.812250 15 H 3.648819 3.302551 2.120033 3.164157 4.705691 16 C 2.502796 1.500929 2.575958 2.919030 3.499825 17 H 3.271008 2.145275 3.331396 3.747601 4.188642 18 H 3.163982 2.120016 3.302298 3.648505 4.074162 19 O 3.006658 3.172500 4.085523 3.528843 3.098686 20 O 3.528973 4.085803 3.172423 3.006743 3.915618 21 C 3.339662 3.968551 3.968385 3.339642 3.347511 22 H 4.414036 4.989992 4.989852 4.414036 4.327955 23 H 2.932336 3.868789 3.868656 2.932317 2.693194 6 7 8 9 10 6 H 0.000000 7 C 4.027399 0.000000 8 H 4.788611 1.068159 0.000000 9 C 3.594287 1.345007 2.246338 0.000000 10 H 3.975776 2.246173 2.903228 1.068006 0.000000 11 H 2.490064 4.143476 4.776003 3.229648 2.875395 12 H 4.300802 3.229899 2.875252 4.143766 4.776368 13 C 3.499822 3.413916 3.553732 3.095015 2.854823 14 H 4.188524 3.308796 3.426540 2.805742 2.258886 15 H 4.074296 4.520004 4.589699 4.170528 3.809428 16 C 4.004668 3.095278 2.854724 3.414281 3.554325 17 H 4.812532 2.806474 2.259190 3.309687 3.427563 18 H 4.705310 4.170917 3.809590 4.520360 4.590288 19 O 3.915585 1.404708 2.065037 2.261190 3.322797 20 O 3.098824 2.261179 3.322945 1.404723 2.064994 21 C 3.347579 2.288639 3.259354 2.288651 3.259249 22 H 4.328061 2.978013 3.879713 2.978034 3.879552 23 H 2.693255 3.010529 3.916130 3.010538 3.916114 11 12 13 14 15 11 H 0.000000 12 H 5.009756 0.000000 13 C 2.194535 3.542456 0.000000 14 H 2.491287 4.203023 1.108173 0.000000 15 H 2.533369 4.210923 1.112313 1.763748 0.000000 16 C 3.542458 2.194544 1.543588 2.181555 2.173192 17 H 4.203297 2.491173 2.181547 2.287602 2.876744 18 H 4.210652 2.533529 2.173198 2.876999 2.258068 19 O 4.801742 3.371026 4.400895 4.517860 5.486089 20 O 3.370907 4.802006 3.970594 3.882366 4.982608 21 C 4.425139 4.425312 4.720889 4.829385 5.770404 22 H 5.346063 5.346195 5.718629 5.708255 6.783387 23 H 4.353631 4.353773 4.831582 5.163925 5.790930 16 17 18 19 20 16 C 0.000000 17 H 1.108174 0.000000 18 H 1.112323 1.763762 0.000000 19 O 3.970715 3.882873 4.982810 0.000000 20 O 4.401238 4.518693 5.486337 2.334361 0.000000 21 C 4.721100 4.830037 5.770566 1.457680 1.457666 22 H 5.718846 5.708929 6.783585 2.081684 2.081680 23 H 4.831731 5.164461 5.790955 2.083321 2.083318 21 22 23 21 C 0.000000 22 H 1.097741 0.000000 23 H 1.097072 1.866935 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8242832 0.9632390 0.9060756 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.7160405527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.000310 -0.000003 0.000146 Rot= 1.000000 0.000002 -0.000094 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.489948585690E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001431754 0.000144168 0.000486415 2 6 0.003578710 0.000031322 0.002373670 3 6 0.003588271 -0.000019624 0.002376710 4 6 0.001426667 -0.000150374 0.000487031 5 1 -0.000044381 -0.000035900 0.000114836 6 1 -0.000045981 0.000036605 0.000117301 7 6 -0.003780525 -0.000961958 -0.002878433 8 1 -0.000632327 0.000326138 -0.000151770 9 6 -0.003830363 0.000899302 -0.002861815 10 1 -0.000592449 -0.000265663 -0.000178420 11 1 0.000555807 0.000154793 0.000365164 12 1 0.000557469 -0.000157558 0.000366365 13 6 0.001745151 -0.000035708 0.000872563 14 1 -0.000134554 -0.000004061 0.000097889 15 1 0.000210947 0.000016016 -0.000185571 16 6 0.001748052 0.000030826 0.000874254 17 1 -0.000135132 0.000003878 0.000100262 18 1 0.000207719 -0.000014874 -0.000186732 19 8 -0.002660664 0.000144015 -0.001430616 20 8 -0.002657207 -0.000137280 -0.001433774 21 6 -0.000623380 -0.000004720 0.000482772 22 1 -0.000053951 0.000000155 0.000260358 23 1 0.000140366 0.000000502 -0.000068459 ------------------------------------------------------------------- Cartesian Forces: Max 0.003830363 RMS 0.001305156 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 = 0.000001511 at pt 22 Maximum DWI gradient std dev = 0.066872007 at pt 59 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 5.14908 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669789 -0.731281 1.453181 2 6 0 1.315050 -1.419898 0.499193 3 6 0 1.314801 1.419806 0.499936 4 6 0 0.669662 0.730538 1.453565 5 1 0 0.085413 -1.227471 2.225278 6 1 0 0.085259 1.226212 2.225992 7 6 0 -0.866196 -0.672764 -1.210320 8 1 0 -0.358231 -1.449683 -1.735242 9 6 0 -0.866456 0.673361 -1.210016 10 1 0 -0.358219 1.451055 -1.734187 11 1 0 1.269375 2.506559 0.447743 12 1 0 1.269857 -2.506651 0.446448 13 6 0 2.176516 0.772030 -0.544336 14 1 0 1.885250 1.143372 -1.547516 15 1 0 3.218451 1.130266 -0.391838 16 6 0 2.176872 -0.771453 -0.544545 17 1 0 1.886171 -1.142660 -1.547922 18 1 0 3.218885 -1.129252 -0.391717 19 8 0 -1.776905 -1.167055 -0.262903 20 8 0 -1.777174 1.166963 -0.262300 21 6 0 -2.402754 -0.000293 0.346716 22 1 0 -3.466995 -0.000340 0.077551 23 1 0 -2.167981 -0.000523 1.418378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341882 0.000000 3 C 2.439649 2.839704 0.000000 4 C 1.461819 2.439616 1.341902 0.000000 5 H 1.088041 2.128004 3.390615 2.184190 0.000000 6 H 2.184191 3.390593 2.128032 1.088055 2.453683 7 C 3.075209 2.870276 3.472834 3.380000 3.607852 8 H 3.426217 2.791676 4.003626 3.997301 3.991480 9 C 3.380190 3.473054 2.870366 3.075320 4.039859 10 H 3.997337 4.003772 2.791286 3.425996 4.800903 11 H 3.442966 3.927059 1.088953 2.127341 4.301671 12 H 2.127329 1.088970 3.927078 3.442951 2.490671 13 C 2.918946 2.575971 1.500890 2.502786 4.005181 14 H 3.741102 3.329339 2.143336 3.264134 4.805651 15 H 3.655835 3.304574 2.122022 3.172005 4.714249 16 C 2.502762 1.500869 2.575990 2.918921 3.500581 17 H 3.264266 2.143297 3.329627 3.741348 4.181741 18 H 3.171738 2.121976 3.304282 3.655465 4.083742 19 O 3.020124 3.194512 4.102733 3.540171 3.108524 20 O 3.540315 4.102874 3.194565 3.020210 3.923084 21 C 3.346510 3.982536 3.982508 3.346486 3.350513 22 H 4.420364 5.006085 5.006076 4.420354 4.328763 23 H 2.930556 3.871826 3.871775 2.930514 2.689661 6 7 8 9 10 6 H 0.000000 7 C 4.039755 0.000000 8 H 4.800882 1.066384 0.000000 9 C 3.607986 1.346125 2.245322 0.000000 10 H 3.991271 2.245682 2.900738 1.066709 0.000000 11 H 2.490700 4.173480 4.802746 3.266582 2.919584 12 H 4.301664 3.266610 2.920209 4.173749 4.803044 13 C 3.500622 3.433521 3.574802 3.116496 2.881268 14 H 4.181650 3.313986 3.434003 2.811886 2.272150 15 H 4.084009 4.539293 4.610155 4.191020 3.833716 16 C 4.005170 3.116610 2.881753 3.433976 3.575120 17 H 4.805961 2.812526 2.273036 3.314976 3.435017 18 H 4.713833 4.191227 3.834513 4.539718 4.610411 19 O 3.923006 1.404035 2.064049 2.261210 3.321422 20 O 3.108660 2.261243 3.321113 1.404000 2.064121 21 C 3.350553 2.288577 3.258121 2.288544 3.258326 22 H 4.328827 2.979081 3.879591 2.979011 3.879875 23 H 2.689649 3.009420 3.914151 3.009410 3.914204 11 12 13 14 15 11 H 0.000000 12 H 5.013209 0.000000 13 C 2.194474 3.543082 0.000000 14 H 2.493720 4.204434 1.108649 0.000000 15 H 2.529422 4.210333 1.112303 1.764424 0.000000 16 C 3.543099 2.194459 1.543484 2.181181 2.173648 17 H 4.204749 2.493556 2.181175 2.286032 2.877098 18 H 4.210036 2.529517 2.173638 2.877373 2.259518 19 O 4.824964 3.403007 4.412346 4.516600 5.499808 20 O 3.402961 4.825159 3.983364 3.881454 4.997440 21 C 4.447364 4.447454 4.728654 4.825252 5.781139 22 H 5.371665 5.371727 5.729967 5.709242 6.796602 23 H 4.363830 4.363950 4.829466 5.151088 5.793895 16 17 18 19 20 16 C 0.000000 17 H 1.108633 0.000000 18 H 1.112280 1.764403 0.000000 19 O 3.983488 3.882009 4.997593 0.000000 20 O 4.412664 4.517442 5.499997 2.334018 0.000000 21 C 4.728848 4.825922 5.781233 1.457619 1.457647 22 H 5.730171 5.709943 6.796738 2.081715 2.081727 23 H 4.829612 5.151656 5.793859 2.083373 2.083370 21 22 23 21 C 0.000000 22 H 1.097752 0.000000 23 H 1.097078 1.866884 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8198688 0.9554805 0.9002249 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.2085399144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.000308 0.000005 0.000209 Rot= 1.000000 -0.000003 -0.000112 0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.497998818120E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000947051 0.000009953 0.000885645 2 6 0.003608841 -0.000493811 0.001901553 3 6 0.003589320 0.000462029 0.001899026 4 6 0.000963766 0.000009575 0.000881895 5 1 0.000191828 0.000046809 -0.000050513 6 1 0.000196195 -0.000048502 -0.000056585 7 6 -0.003710214 0.000998963 -0.002515099 8 1 -0.000108248 -0.000326934 -0.000404728 9 6 -0.003603075 -0.000862596 -0.002549211 10 1 -0.000192813 0.000197654 -0.000348343 11 1 0.000384940 -0.000175537 0.000264635 12 1 0.000380284 0.000181029 0.000261381 13 6 0.001581650 0.000047478 0.000687263 14 1 -0.000018071 -0.000047381 0.000188018 15 1 0.000061114 -0.000002141 -0.000122301 16 6 0.001571079 -0.000034705 0.000680491 17 1 -0.000018568 0.000047059 0.000178586 18 1 0.000072848 -0.000001874 -0.000120329 19 8 -0.002694945 -0.000136194 -0.001152611 20 8 -0.002707815 0.000121417 -0.001146676 21 6 -0.000612724 0.000009400 0.000448111 22 1 -0.000039660 -0.000000724 0.000244046 23 1 0.000157218 -0.000000967 -0.000054253 ------------------------------------------------------------------- Cartesian Forces: Max 0.003710214 RMS 0.001223592 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 = 0.000001329 at pt 22 Maximum DWI gradient std dev = 0.077667548 at pt 29 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 5.40684 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674149 -0.731393 1.455463 2 6 0 1.328040 -1.420654 0.506936 3 6 0 1.327535 1.420443 0.507482 4 6 0 0.674057 0.730673 1.455846 5 1 0 0.090263 -1.227763 2.227008 6 1 0 0.090247 1.226581 2.227701 7 6 0 -0.880247 -0.672164 -1.220640 8 1 0 -0.371677 -1.451145 -1.745393 9 6 0 -0.880241 0.672880 -1.220191 10 1 0 -0.372878 1.451525 -1.745293 11 1 0 1.287677 2.506781 0.459531 12 1 0 1.288288 -2.506927 0.458350 13 6 0 2.182820 0.772043 -0.541196 14 1 0 1.884199 1.142793 -1.542045 15 1 0 3.225295 1.130511 -0.396299 16 6 0 2.183195 -0.771461 -0.541428 17 1 0 1.884974 -1.142020 -1.542518 18 1 0 3.225893 -1.129478 -0.396420 19 8 0 -1.784374 -1.167195 -0.266448 20 8 0 -1.784678 1.167117 -0.265775 21 6 0 -2.405034 -0.000258 0.348645 22 1 0 -3.471593 -0.000341 0.088841 23 1 0 -2.160512 -0.000572 1.418266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342519 0.000000 3 C 2.440487 2.841097 0.000000 4 C 1.462066 2.440560 1.342465 0.000000 5 H 1.087469 2.127898 3.391255 2.184257 0.000000 6 H 2.184251 3.391315 2.127820 1.087437 2.454344 7 C 3.095348 2.901946 3.498530 3.398144 3.624480 8 H 3.443439 2.821871 4.026014 4.012707 4.005404 9 C 3.398122 3.498908 2.901376 3.095215 4.054319 10 H 4.013257 4.026794 2.822652 3.444269 4.813758 11 H 3.442973 3.927928 1.088125 2.126906 4.301696 12 H 2.126951 1.088085 3.927873 3.443012 2.489915 13 C 2.919427 2.576267 1.500553 2.503248 4.005118 14 H 3.736555 3.328497 2.141850 3.259084 4.800364 15 H 3.661155 3.305126 2.121879 3.177913 4.719282 16 C 2.503277 1.500603 2.576200 2.919418 3.500402 17 H 3.259232 2.141978 3.328581 3.736774 4.175843 18 H 3.177945 2.121952 3.304980 3.660999 4.089524 19 O 3.033024 3.217061 4.120536 3.551349 3.120137 20 O 3.551455 4.121002 3.216827 3.033124 3.932534 21 C 3.352756 3.997302 3.996961 3.352753 3.355820 22 H 4.425977 5.022805 5.022501 4.426002 4.331875 23 H 2.927591 3.875197 3.874957 2.927612 2.688132 6 7 8 9 10 6 H 0.000000 7 C 4.054398 0.000000 8 H 4.813426 1.068093 0.000000 9 C 3.624416 1.345044 2.246321 0.000000 10 H 4.006216 2.245605 2.902670 1.067445 0.000000 11 H 2.489814 4.198638 4.824969 3.299171 2.955039 12 H 4.301742 3.299683 2.954089 4.198951 4.825438 13 C 3.500322 3.453948 3.594177 3.138982 2.905707 14 H 4.175675 3.322579 3.443667 2.822505 2.287142 15 H 4.089392 4.559019 4.628522 4.212321 3.856122 16 C 4.005081 3.139405 2.904974 3.454197 3.595061 17 H 4.800610 2.823264 2.286742 3.323276 3.444631 18 H 4.719035 4.212940 3.855607 4.559323 4.629490 19 O 3.932575 1.404629 2.064854 2.261185 3.322198 20 O 3.120305 2.261132 3.322822 1.404702 2.064714 21 C 3.355952 2.288905 3.259541 2.288963 3.259127 22 H 4.332062 2.980127 3.883134 2.980251 3.882525 23 H 2.688310 3.008976 3.913162 3.009001 3.913097 11 12 13 14 15 11 H 0.000000 12 H 5.013708 0.000000 13 C 2.193639 3.542728 0.000000 14 H 2.494515 4.204419 1.108299 0.000000 15 H 2.526050 4.208726 1.111868 1.763922 0.000000 16 C 3.542702 2.193685 1.543504 2.180596 2.173599 17 H 4.204605 2.494489 2.180595 2.284813 2.876573 18 H 4.208528 2.526323 2.173647 2.876771 2.259989 19 O 4.843825 3.429499 4.424337 4.519028 5.512993 20 O 3.429305 4.844180 3.996621 3.884600 5.011807 21 C 4.464712 4.464980 4.736736 4.824810 5.790871 22 H 5.392005 5.392214 5.741594 5.714110 6.809001 23 H 4.369897 4.370066 4.827107 5.141051 5.794732 16 17 18 19 20 16 C 0.000000 17 H 1.108346 0.000000 18 H 1.111945 1.764018 0.000000 19 O 3.996726 3.884984 5.012094 0.000000 20 O 4.424713 4.519793 5.513369 2.334313 0.000000 21 C 4.736964 4.825379 5.791165 1.457841 1.457778 22 H 5.741819 5.714680 6.809313 2.081943 2.081920 23 H 4.827262 5.141508 5.794901 2.083447 2.083445 21 22 23 21 C 0.000000 22 H 1.097746 0.000000 23 H 1.097215 1.867164 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8149806 0.9475874 0.8942269 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.6798965876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.000349 -0.000011 0.000193 Rot= 1.000000 0.000007 -0.000079 -0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505207165463E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001759093 -0.000123677 0.000194453 2 6 0.002310917 0.000483530 0.002092321 3 6 0.002362572 -0.000403580 0.002096118 4 6 0.001715324 0.000072850 0.000212169 5 1 -0.000008561 -0.000036656 0.000090380 6 1 -0.000019144 0.000040742 0.000105137 7 6 -0.003018947 -0.000835559 -0.002129814 8 1 -0.000562280 0.000331733 -0.000093831 9 6 -0.003236279 0.000566075 -0.002064657 10 1 -0.000394383 -0.000073338 -0.000204007 11 1 0.000411270 0.000230591 0.000267125 12 1 0.000421146 -0.000241922 0.000274581 13 6 0.001563753 -0.000104910 0.000831945 14 1 -0.000098792 0.000027666 -0.000021044 15 1 0.000264747 0.000032353 -0.000107008 16 6 0.001585686 0.000068095 0.000839954 17 1 -0.000095387 -0.000024885 0.000007664 18 1 0.000227865 -0.000021078 -0.000112112 19 8 -0.002418909 0.000181926 -0.001391101 20 8 -0.002393087 -0.000152117 -0.001407257 21 6 -0.000496532 -0.000021167 0.000383091 22 1 -0.000005435 0.000001171 0.000239825 23 1 0.000125365 0.000002158 -0.000103936 ------------------------------------------------------------------- Cartesian Forces: Max 0.003236279 RMS 0.001073188 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 = 0.000001564 at pt 22 Maximum DWI gradient std dev = 0.088815118 at pt 59 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 5.66453 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681408 -0.731407 1.458253 2 6 0 1.338789 -1.420064 0.514217 3 6 0 1.338972 1.420164 0.515282 4 6 0 0.681226 0.730622 1.458657 5 1 0 0.095637 -1.227420 2.229345 6 1 0 0.095255 1.226024 2.230109 7 6 0 -0.893209 -0.672755 -1.228837 8 1 0 -0.390504 -1.449115 -1.758865 9 6 0 -0.893823 0.673214 -1.228733 10 1 0 -0.389050 1.451676 -1.756630 11 1 0 1.308880 2.508148 0.474025 12 1 0 1.309097 -2.508145 0.472522 13 6 0 2.189169 0.771949 -0.538073 14 1 0 1.879893 1.141914 -1.537071 15 1 0 3.233084 1.131468 -0.403343 16 6 0 2.189482 -0.771386 -0.538241 17 1 0 1.881152 -1.141331 -1.537344 18 1 0 3.233186 -1.130471 -0.402714 19 8 0 -1.792746 -1.167024 -0.271124 20 8 0 -1.792983 1.166907 -0.270624 21 6 0 -2.407451 -0.000347 0.349997 22 1 0 -3.476430 -0.000364 0.100603 23 1 0 -2.152645 -0.000454 1.417189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340747 0.000000 3 C 2.439435 2.840229 0.000000 4 C 1.462029 2.439222 1.340916 0.000000 5 H 1.087998 2.127017 3.390221 2.184217 0.000000 6 H 2.184233 3.390051 2.127241 1.088083 2.453445 7 C 3.115015 2.928912 3.522059 3.416276 3.639299 8 H 3.466115 2.856256 4.049148 4.031415 4.023842 9 C 3.416754 3.521966 2.929999 3.115468 4.068138 10 H 4.030782 4.048341 2.854581 3.464604 4.827057 11 H 3.443420 3.928532 1.089181 2.126746 4.302044 12 H 2.126608 1.089284 3.928656 3.443298 2.489813 13 C 2.918688 2.575924 1.500858 2.502505 4.004867 14 H 3.730639 3.326306 2.140600 3.252745 4.794080 15 H 3.667000 3.307656 2.124824 3.184289 4.726412 16 C 2.502373 1.500710 2.576076 2.918640 3.500240 17 H 3.252849 2.140269 3.326934 3.730959 4.169343 18 H 3.183398 2.124469 3.307039 3.666179 4.096504 19 O 3.049909 3.238410 4.137588 3.565634 3.134005 20 O 3.565841 4.137196 3.238970 3.049995 3.943290 21 C 3.362102 4.009598 4.010094 3.362048 3.362010 22 H 4.434553 5.037158 5.037654 4.434497 4.335537 23 H 2.927087 3.875663 3.875949 2.926947 2.686972 6 7 8 9 10 6 H 0.000000 7 C 4.067768 0.000000 8 H 4.827447 1.066010 0.000000 9 C 3.639706 1.345970 2.244695 0.000000 10 H 4.022382 2.246320 2.900793 1.067462 0.000000 11 H 2.490092 4.226948 4.851148 3.334407 2.995817 12 H 4.301924 3.333682 2.998212 4.227076 4.851083 13 C 3.500499 3.473526 3.616375 3.160949 2.931573 14 H 4.169370 3.328383 3.452148 2.829885 2.300491 15 H 4.097558 4.578533 4.650509 4.233512 3.879919 16 C 4.004896 3.160639 2.933524 3.474250 3.615978 17 H 4.794528 2.830516 2.303089 3.329910 3.453344 18 H 4.725615 4.233099 3.882243 4.579060 4.649857 19 O 3.943019 1.403810 2.063790 2.260875 3.321849 20 O 3.134103 2.261000 3.320449 1.403636 2.064058 21 C 3.361896 2.288619 3.257960 2.288480 3.258863 22 H 4.335408 2.982038 3.883226 2.981728 3.884541 23 H 2.686660 3.006597 3.910382 3.006554 3.910509 11 12 13 14 15 11 H 0.000000 12 H 5.016294 0.000000 13 C 2.194001 3.543282 0.000000 14 H 2.497430 4.205616 1.109289 0.000000 15 H 2.523407 4.208996 1.112279 1.765382 0.000000 16 C 3.543372 2.193867 1.543335 2.180418 2.174432 17 H 4.206162 2.496996 2.180380 2.283246 2.877377 18 H 4.208465 2.523121 2.174281 2.877830 2.261940 19 O 4.866438 3.460209 4.436950 4.519081 5.528066 20 O 3.460489 4.866331 4.010617 3.885167 5.027943 21 C 4.485426 4.485175 4.744894 4.821524 5.802082 22 H 5.415836 5.415585 5.753554 5.716378 6.822946 23 H 4.377762 4.377736 4.824003 5.127769 5.796694 16 17 18 19 20 16 C 0.000000 17 H 1.109114 0.000000 18 H 1.112038 1.765078 0.000000 19 O 4.010738 3.886064 5.027787 0.000000 20 O 4.437186 4.520156 5.527908 2.333932 0.000000 21 C 4.745024 4.822448 5.801770 1.457666 1.457814 22 H 5.753708 5.717374 6.822714 2.081843 2.081905 23 H 4.824117 5.128585 5.796220 2.083463 2.083459 21 22 23 21 C 0.000000 22 H 1.097686 0.000000 23 H 1.097190 1.867032 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8110959 0.9397102 0.8882225 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1755768629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.000363 0.000023 0.000240 Rot= 1.000000 -0.000016 -0.000138 0.000006 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.511625175894E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000382152 0.000526968 0.001552705 2 6 0.003561880 -0.001128009 0.000725840 3 6 0.003424436 0.000898916 0.000729691 4 6 0.000515432 -0.000374893 0.001486070 5 1 0.000162301 0.000047482 0.000031778 6 1 0.000191632 -0.000058077 -0.000008331 7 6 -0.003093579 0.001066584 -0.002032902 8 1 0.000065436 -0.000467227 -0.000383949 9 6 -0.002596632 -0.000459008 -0.002174797 10 1 -0.000309881 -0.000114299 -0.000137965 11 1 0.000222151 -0.000248638 0.000134926 12 1 0.000195686 0.000274734 0.000114437 13 6 0.001374960 0.000164320 0.000461023 14 1 0.000107173 -0.000082018 0.000307897 15 1 -0.000141152 -0.000044315 -0.000038680 16 6 0.001313135 -0.000052450 0.000447680 17 1 0.000089261 0.000069197 0.000211363 18 1 -0.000017684 0.000007745 -0.000026472 19 8 -0.002475885 -0.000215803 -0.000991100 20 8 -0.002544819 0.000146649 -0.000950018 21 6 -0.000550741 0.000050042 0.000388338 22 1 -0.000020626 -0.000003067 0.000213967 23 1 0.000145362 -0.000004834 -0.000061501 ------------------------------------------------------------------- Cartesian Forces: Max 0.003561880 RMS 0.001074673 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 = 0.000003399 at pt 23 Maximum DWI gradient std dev = 0.150453890 at pt 29 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25747 NET REACTION COORDINATE UP TO THIS POINT = 5.92200 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684976 -0.731249 1.460947 2 6 0 1.352891 -1.421678 0.521510 3 6 0 1.351393 1.420999 0.521317 4 6 0 0.685043 0.730659 1.461279 5 1 0 0.099866 -1.227547 2.231732 6 1 0 0.100429 1.226730 2.232309 7 6 0 -0.907640 -0.671999 -1.239307 8 1 0 -0.402375 -1.452164 -1.767316 9 6 0 -0.906866 0.673031 -1.238405 10 1 0 -0.406405 1.450218 -1.769512 11 1 0 1.324813 2.507928 0.483044 12 1 0 1.325952 -2.508315 0.482304 13 6 0 2.196277 0.772032 -0.534558 14 1 0 1.884088 1.141945 -1.530876 15 1 0 3.239293 1.131026 -0.403128 16 6 0 2.196719 -0.771428 -0.534959 17 1 0 1.883783 -1.140799 -1.531822 18 1 0 3.240755 -1.130058 -0.404767 19 8 0 -1.800759 -1.167180 -0.274925 20 8 0 -1.801153 1.167160 -0.274037 21 6 0 -2.409654 -0.000149 0.352289 22 1 0 -3.481167 -0.000320 0.113739 23 1 0 -2.143690 -0.000711 1.417038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343631 0.000000 3 C 2.441145 2.842678 0.000000 4 C 1.461908 2.441668 1.343176 0.000000 5 H 1.087554 2.128994 3.392143 2.184170 0.000000 6 H 2.184119 3.392574 2.128414 1.087358 2.454278 7 C 3.135492 2.961841 3.547346 3.434713 3.656749 8 H 3.481915 2.884547 4.070455 4.046111 4.036716 9 C 3.434016 3.548466 2.959022 3.134612 4.082592 10 H 4.047934 4.073290 2.887663 3.485259 4.841145 11 H 3.443538 3.929894 1.087927 2.127190 4.302578 12 H 2.127570 1.087678 3.929590 3.443851 2.490813 13 C 2.919919 2.576615 1.499953 2.503779 4.005698 14 H 3.727965 3.326653 2.138488 3.249593 4.791154 15 H 3.669793 3.306020 2.121992 3.187554 4.728779 16 C 2.504121 1.500332 2.576244 2.919999 3.501344 17 H 3.249852 2.139372 3.325903 3.728001 4.165840 18 H 3.189348 2.122984 3.306843 3.670975 4.101927 19 O 3.063032 3.262604 4.155566 3.577066 3.146323 20 O 3.577005 4.157280 3.261222 3.063173 3.953148 21 C 3.367546 4.025684 4.024140 3.367653 3.366973 22 H 4.439141 5.055161 5.053702 4.439313 4.337716 23 H 2.921809 3.879072 3.878038 2.922086 2.683728 6 7 8 9 10 6 H 0.000000 7 C 4.083319 0.000000 8 H 4.840071 1.068992 0.000000 9 C 3.656102 1.345030 2.247378 0.000000 10 H 4.039975 2.244139 2.902386 1.066094 0.000000 11 H 2.490082 4.249973 4.871306 3.363128 3.031480 12 H 4.302905 3.365254 3.027104 4.250562 4.872547 13 C 3.500697 3.495168 3.635895 3.183504 2.959561 14 H 4.165356 3.342028 3.466009 2.845144 2.323432 15 H 4.099653 4.598603 4.668579 4.254184 3.906405 16 C 4.005601 3.184814 2.955908 3.494787 3.638143 17 H 4.791058 2.845590 2.319250 3.341227 3.466241 18 H 4.729721 4.256226 3.902908 4.598787 4.671416 19 O 3.953675 1.404599 2.064927 2.261352 3.320961 20 O 3.146639 2.261110 3.323751 1.404962 2.064434 21 C 3.367525 2.289237 3.260405 2.289508 3.258621 22 H 4.338413 2.984112 3.889110 2.984748 3.886497 23 H 2.684651 3.005764 3.908837 3.005834 3.908639 11 12 13 14 15 11 H 0.000000 12 H 5.016243 0.000000 13 C 2.192783 3.542901 0.000000 14 H 2.496912 4.205806 1.107676 0.000000 15 H 2.519205 4.205908 1.110870 1.763098 0.000000 16 C 3.542700 2.193134 1.543460 2.179583 2.173401 17 H 4.205395 2.497594 2.179705 2.282744 2.876204 18 H 4.206421 2.520507 2.173873 2.875876 2.261085 19 O 4.883659 3.485449 4.450196 4.526319 5.540786 20 O 3.484608 4.884666 4.025350 3.893749 5.042229 21 C 4.500421 4.501395 4.753668 4.825651 5.810406 22 H 5.433704 5.434544 5.766298 5.726734 6.834594 23 H 4.381338 4.381806 4.820910 5.120435 5.793992 16 17 18 19 20 16 C 0.000000 17 H 1.108197 0.000000 18 H 1.111565 1.764013 0.000000 19 O 4.025427 3.893113 5.043322 0.000000 20 O 4.450751 4.526307 5.542124 2.334340 0.000000 21 C 4.754025 4.825407 5.811794 1.458119 1.457796 22 H 5.766611 5.726364 6.835890 2.082401 2.082265 23 H 4.821146 5.120168 5.795399 2.083505 2.083505 21 22 23 21 C 0.000000 22 H 1.097746 0.000000 23 H 1.097465 1.867467 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8061150 0.9316862 0.8819657 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6241455676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.000456 -0.000044 0.000298 Rot= 1.000000 0.000033 -0.000028 -0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517327887679E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002681789 -0.000969329 -0.000800886 2 6 0.000498614 0.001631349 0.002619357 3 6 0.000838569 -0.001047804 0.002595971 4 6 0.002328803 0.000575146 -0.000601168 5 1 0.000048202 -0.000041160 -0.000018194 6 1 -0.000022804 0.000066247 0.000079076 7 6 -0.002167935 -0.001200483 -0.001578536 8 1 -0.000735293 0.000722039 0.000119546 9 6 -0.003179065 -0.000010064 -0.001307149 10 1 0.000012041 0.000438867 -0.000364252 11 1 0.000273390 0.000312869 0.000198129 12 1 0.000335479 -0.000372306 0.000247426 13 6 0.001314613 -0.000383130 0.000995708 14 1 -0.000208134 0.000138525 -0.000450482 15 1 0.000681525 0.000138832 -0.000056543 16 6 0.001461835 0.000076402 0.000996558 17 1 -0.000145870 -0.000092871 -0.000170005 18 1 0.000322698 -0.000035390 -0.000085802 19 8 -0.002148206 0.000330413 -0.001331276 20 8 -0.001997813 -0.000184947 -0.001422239 21 6 -0.000349629 -0.000109323 0.000297820 22 1 0.000078943 0.000006262 0.000192033 23 1 0.000078249 0.000009856 -0.000155093 ------------------------------------------------------------------- Cartesian Forces: Max 0.003179065 RMS 0.001045045 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 = 0.000008426 at pt 23 Maximum DWI gradient std dev = 0.256940337 at pt 58 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25673 NET REACTION COORDINATE UP TO THIS POINT = 6.17873 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696073 -0.731747 1.464373 2 6 0 1.359282 -1.419135 0.527196 3 6 0 1.361763 1.420341 0.529947 4 6 0 0.695460 0.730617 1.464923 5 1 0 0.111200 -1.227779 2.235728 6 1 0 0.109501 1.225521 2.236816 7 6 0 -0.918974 -0.673062 -1.245777 8 1 0 -0.426594 -1.446876 -1.784946 9 6 0 -0.921252 0.672817 -1.246712 10 1 0 -0.419831 1.453870 -1.778566 11 1 0 1.345267 2.509184 0.498283 12 1 0 1.344540 -2.508702 0.495983 13 6 0 2.202325 0.771825 -0.531686 14 1 0 1.876025 1.140293 -1.527752 15 1 0 3.249427 1.132797 -0.414040 16 6 0 2.202449 -0.771321 -0.531451 17 1 0 1.879911 -1.140574 -1.526784 18 1 0 3.247292 -1.131587 -0.409778 19 8 0 -1.809762 -1.167023 -0.279959 20 8 0 -1.809800 1.166789 -0.279899 21 6 0 -2.411891 -0.000587 0.353290 22 1 0 -3.485832 -0.000433 0.126909 23 1 0 -2.134322 -0.000179 1.415010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338151 0.000000 3 C 2.438807 2.839478 0.000000 4 C 1.462365 2.437503 1.339350 0.000000 5 H 1.087710 2.124478 3.389121 2.184220 0.000000 6 H 2.184407 3.388061 2.125915 1.088162 2.453301 7 C 3.155429 2.981695 3.568934 3.453202 3.672853 8 H 3.511390 2.921664 4.096081 4.069659 4.062394 9 C 3.455217 3.567050 2.987886 3.157540 4.099465 10 H 4.066795 4.090958 2.916236 3.505309 4.856726 11 H 3.443606 3.928450 1.089428 2.126016 4.301922 12 H 2.125055 1.090115 3.929228 3.442868 2.487691 13 C 2.917837 2.575317 1.501394 2.501757 4.003723 14 H 3.721509 3.322725 2.139396 3.243095 4.783947 15 H 3.677577 3.312239 2.130040 3.196091 4.737305 16 C 2.500810 1.500443 2.576180 2.917592 3.498423 17 H 3.242781 2.137168 3.325193 3.722175 4.158418 18 H 3.190773 2.127249 3.309176 3.673440 4.104027 19 O 3.084051 3.279923 4.172406 3.594689 3.165828 20 O 3.595320 4.169111 3.283131 3.083987 3.968952 21 C 3.380612 4.032897 4.036174 3.380239 3.378692 22 H 4.451063 5.064393 5.067565 4.450609 4.346508 23 H 2.923827 3.873876 3.876058 2.923050 2.687554 6 7 8 9 10 6 H 0.000000 7 C 4.097662 0.000000 8 H 4.858361 1.063922 0.000000 9 C 3.674629 1.345882 2.242205 0.000000 10 H 4.056554 2.248743 2.900761 1.069736 0.000000 11 H 2.489459 4.277292 4.899290 3.399171 3.068111 12 H 4.301191 3.395114 3.076853 4.277016 4.897812 13 C 3.500051 3.512852 3.661217 3.205901 2.982549 14 H 4.159308 3.343618 3.472988 2.849960 2.330707 15 H 4.110325 4.618276 4.695447 4.277790 3.927909 16 C 4.003888 3.203623 2.989898 3.514917 3.658295 17 H 4.785127 2.851541 2.341032 3.348632 3.476110 18 H 4.733514 4.273981 3.935471 4.618777 4.691052 19 O 3.967618 1.403676 2.063118 2.260326 3.323674 20 O 3.165600 2.260872 3.318083 1.402945 2.064082 21 C 3.377636 2.288676 3.256564 2.288118 3.260147 22 H 4.345238 2.987550 3.886686 2.986164 3.891811 23 H 2.685600 3.001605 3.904995 3.001538 3.905467 11 12 13 14 15 11 H 0.000000 12 H 5.017887 0.000000 13 C 2.194038 3.543128 0.000000 14 H 2.502076 4.206322 1.111030 0.000000 15 H 2.520436 4.209186 1.113805 1.768231 0.000000 16 C 3.543562 2.193199 1.543146 2.180237 2.176146 17 H 4.208025 2.499997 2.179779 2.280870 2.877844 18 H 4.206839 2.517402 2.174809 2.879528 2.264389 19 O 4.906564 3.514515 4.463109 4.523905 5.559005 20 O 3.515970 4.905211 4.039375 3.891420 5.061119 21 C 4.520642 4.519046 4.761385 4.819351 5.824420 22 H 5.456704 5.455284 5.777998 5.726139 6.851317 23 H 4.386894 4.386318 4.815821 5.103274 5.797742 16 17 18 19 20 16 C 0.000000 17 H 1.109534 0.000000 18 H 1.111887 1.765649 0.000000 19 O 4.039513 3.894735 5.058844 0.000000 20 O 4.462925 4.526877 5.556401 2.333812 0.000000 21 C 4.761190 4.822220 5.821322 1.457442 1.458152 22 H 5.777911 5.729382 6.848541 2.082231 2.082543 23 H 4.815699 5.105754 5.794110 2.083215 2.083230 21 22 23 21 C 0.000000 22 H 1.097542 0.000000 23 H 1.097403 1.867026 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8029716 0.9240644 0.8762025 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.1521960599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.000524 0.000074 0.000290 Rot= 1.000000 -0.000062 -0.000259 0.000024 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.522093795046E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001320106 0.002076480 0.003320857 2 6 0.005168080 -0.003170187 -0.001247123 3 6 0.004301027 0.001643299 -0.001109663 4 6 -0.000377310 -0.001040546 0.002710723 5 1 -0.000018333 0.000033069 0.000275378 6 1 0.000144069 -0.000097322 0.000038549 7 6 -0.003316326 0.001888076 -0.001705739 8 1 0.000759316 -0.001299452 -0.000614884 9 6 -0.001245256 0.000563285 -0.002242686 10 1 -0.000734043 -0.001037224 0.000373316 11 1 0.000048042 -0.000335223 -0.000014239 12 1 -0.000110468 0.000508923 -0.000140887 13 6 0.001409638 0.000734048 -0.000091268 14 1 0.000407046 -0.000261414 0.000963564 15 1 -0.001168148 -0.000281015 0.000050503 16 6 0.001032616 0.000081078 -0.000034645 17 1 0.000207875 0.000119317 0.000187617 18 1 -0.000175065 -0.000006515 0.000115746 19 8 -0.002185580 -0.000439949 -0.000789416 20 8 -0.002509072 0.000112698 -0.000609688 21 6 -0.000439243 0.000241402 0.000500226 22 1 0.000024191 -0.000014515 0.000109961 23 1 0.000097051 -0.000018313 -0.000046202 ------------------------------------------------------------------- Cartesian Forces: Max 0.005168080 RMS 0.001397908 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 = 0.000026548 at pt 23 Maximum DWI gradient std dev = 0.447801164 at pt 28 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25544 NET REACTION COORDINATE UP TO THIS POINT = 6.43417 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696787 -0.730635 1.467809 2 6 0 1.377459 -1.423302 0.535417 3 6 0 1.373030 1.420953 0.533196 4 6 0 0.697753 0.730620 1.467912 5 1 0 0.115110 -1.227067 2.240883 6 1 0 0.117223 1.227273 2.240848 7 6 0 -0.934846 -0.671464 -1.257389 8 1 0 -0.436201 -1.453940 -1.792118 9 6 0 -0.931774 0.673727 -1.254815 10 1 0 -0.444691 1.448002 -1.796755 11 1 0 1.363012 2.509340 0.507499 12 1 0 1.363547 -2.509973 0.506426 13 6 0 2.209329 0.772036 -0.528405 14 1 0 1.885678 1.141185 -1.519749 15 1 0 3.251209 1.131598 -0.407897 16 6 0 2.210105 -0.771369 -0.529264 17 1 0 1.882316 -1.139214 -1.522596 18 1 0 3.256046 -1.130971 -0.413684 19 8 0 -1.817194 -1.167105 -0.283735 20 8 0 -1.817971 1.167188 -0.282348 21 6 0 -2.413186 0.000137 0.356406 22 1 0 -3.489901 -0.000341 0.143037 23 1 0 -2.122399 -0.000966 1.414998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346275 0.000000 3 C 2.441339 2.844259 0.000000 4 C 1.461256 2.443548 1.343969 0.000000 5 H 1.087399 2.130879 3.392723 2.183918 0.000000 6 H 2.183320 3.394442 2.128530 1.086788 2.454341 7 C 3.176859 3.020955 3.593145 3.472533 3.694456 8 H 3.526182 2.950885 4.116480 4.084844 4.076826 9 C 3.469456 3.596528 3.011220 3.173616 4.114473 10 H 4.087397 4.123547 2.955251 3.532402 4.875643 11 H 3.444342 3.932767 1.088737 2.128099 4.303791 12 H 2.129523 1.087147 3.931028 3.445168 2.492545 13 C 2.920732 2.577447 1.499161 2.504368 4.006385 14 H 3.720575 3.325446 2.134399 3.241273 4.783919 15 H 3.675766 3.305797 2.120598 3.193678 4.734390 16 C 2.506011 1.500621 2.576003 2.920941 3.502910 17 H 3.242674 2.137990 3.322665 3.720566 4.158666 18 H 3.201576 2.124932 3.309780 3.681140 4.113567 19 O 3.094918 3.307938 4.188430 3.604801 3.179794 20 O 3.603997 4.194061 3.303331 3.095621 3.979442 21 C 3.382481 4.053050 4.047888 3.383340 3.383721 22 H 4.451596 5.086253 5.081377 4.452644 4.347634 23 H 2.912562 3.878880 3.875236 2.913979 2.681764 6 7 8 9 10 6 H 0.000000 7 C 4.117003 0.000000 8 H 4.874423 1.070912 0.000000 9 C 3.691405 1.345197 2.249723 0.000000 10 H 4.082488 2.241273 2.901958 1.063226 0.000000 11 H 2.490017 4.302615 4.922702 3.426553 3.115095 12 H 4.304480 3.431293 3.104449 4.301908 4.923407 13 C 3.500415 3.535668 3.681137 3.225502 3.018189 14 H 4.156553 3.363017 3.492847 2.868230 2.366746 15 H 4.104494 4.636348 4.711482 4.292349 3.960898 16 C 4.006026 3.229685 3.010588 3.533572 3.685116 17 H 4.783234 2.868019 2.355253 3.358209 3.490532 18 H 4.739205 4.299600 3.954375 4.637054 4.717991 19 O 3.981022 1.404350 2.065099 2.261776 3.318400 20 O 3.180426 2.260808 3.325508 1.405183 2.063537 21 C 3.385256 2.289295 3.261743 2.290052 3.256898 22 H 4.349620 2.989967 3.896519 2.992052 3.890218 23 H 2.684494 3.000250 3.903843 3.000117 3.902508 11 12 13 14 15 11 H 0.000000 12 H 5.019313 0.000000 13 C 2.192618 3.543700 0.000000 14 H 2.500952 4.208202 1.106248 0.000000 15 H 2.510261 4.202415 1.108747 1.760961 0.000000 16 C 3.543374 2.193641 1.543406 2.178114 2.172535 17 H 4.207483 2.503004 2.179044 2.280404 2.876284 18 H 4.205237 2.515909 2.174906 2.874715 2.262582 19 O 4.925039 3.541859 4.475826 4.535107 5.566701 20 O 3.541735 4.926026 4.054113 3.904978 5.070859 21 C 4.536364 4.537276 4.769315 4.827233 5.826640 22 H 5.475591 5.475971 5.790390 5.741497 6.857651 23 H 4.390135 4.390039 4.810220 5.097248 5.786304 16 17 18 19 20 16 C 0.000000 17 H 1.108812 0.000000 18 H 1.112054 1.765471 0.000000 19 O 4.054138 3.901529 5.075033 0.000000 20 O 4.477094 4.533192 5.571753 2.334294 0.000000 21 C 4.770163 4.824947 5.832035 1.458576 1.457496 22 H 5.791075 5.738648 6.862657 2.083608 2.083129 23 H 4.810850 5.095372 5.792120 2.082961 2.082845 21 22 23 21 C 0.000000 22 H 1.097653 0.000000 23 H 1.097805 1.867604 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7970148 0.9162225 0.8700506 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5743323476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.000832 -0.000057 0.000583 Rot= 1.000000 0.000061 -0.000071 -0.000024 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.526407706254E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004803117 -0.002994738 -0.002876805 2 6 -0.001787796 0.003938718 0.004150876 3 6 -0.000101928 -0.001086140 0.003762153 4 6 0.003003707 0.001137440 -0.001646281 5 1 -0.000072010 -0.000077599 -0.000196041 6 1 -0.000275958 0.000200257 0.000171874 7 6 -0.001232963 -0.001889638 -0.001495641 8 1 -0.000993655 0.001527610 0.000656584 9 6 -0.004013762 -0.001409573 -0.000803856 10 1 0.000963588 0.001545646 -0.000704198 11 1 -0.000075003 -0.000093577 -0.000041482 12 1 0.000220876 -0.000419148 0.000192143 13 6 0.000600537 -0.000998443 0.001269603 14 1 -0.000429542 0.000355230 -0.001288392 15 1 0.001666105 0.000408614 0.000022333 16 6 0.001278411 -0.000392392 0.001115433 17 1 -0.000071427 -0.000079021 0.000035327 18 1 -0.000033346 0.000096264 -0.000112060 19 8 -0.001988964 0.000568788 -0.001218649 20 8 -0.001575920 -0.000004602 -0.001356151 21 6 -0.000059407 -0.000376916 0.000466892 22 1 0.000211075 0.000026247 0.000034834 23 1 -0.000035736 0.000016973 -0.000138492 ------------------------------------------------------------------- Cartesian Forces: Max 0.004803117 RMS 0.001523741 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 = 0.000049040 at pt 24 Maximum DWI gradient std dev = 0.546503725 at pt 37 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25442 NET REACTION COORDINATE UP TO THIS POINT = 6.68859 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.710772 -0.732437 1.470665 2 6 0 1.379560 -1.418536 0.538707 3 6 0 1.385089 1.421558 0.543346 4 6 0 0.708974 0.730798 1.471490 5 1 0 0.124637 -1.227579 2.243087 6 1 0 0.122591 1.225065 2.244885 7 6 0 -0.944633 -0.673499 -1.262874 8 1 0 -0.460934 -1.448075 -1.809031 9 6 0 -0.948675 0.671792 -1.265588 10 1 0 -0.454972 1.453631 -1.805241 11 1 0 1.377723 2.508503 0.517454 12 1 0 1.379162 -2.508657 0.516754 13 6 0 2.215964 0.771874 -0.524720 14 1 0 1.881938 1.140939 -1.517120 15 1 0 3.264596 1.131748 -0.415585 16 6 0 2.215303 -0.771284 -0.524798 17 1 0 1.885766 -1.140249 -1.515708 18 1 0 3.259630 -1.131079 -0.411279 19 8 0 -1.826415 -1.167099 -0.288188 20 8 0 -1.825959 1.166821 -0.288147 21 6 0 -2.414016 -0.000809 0.359033 22 1 0 -3.493438 -0.000342 0.160324 23 1 0 -2.108974 -0.000322 1.414078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336621 0.000000 3 C 2.440147 2.840103 0.000000 4 C 1.463237 2.437090 1.340049 0.000000 5 H 1.088740 2.125137 3.390543 2.184503 0.000000 6 H 2.185678 3.388162 2.127850 1.089167 2.452645 7 C 3.196259 3.033586 3.616531 3.490446 3.707035 8 H 3.555480 2.983315 4.144427 4.108284 4.100144 9 C 3.494667 3.611873 3.046447 3.200449 4.131635 10 H 4.107239 4.136295 2.983741 3.551651 4.890173 11 H 3.443418 3.927097 1.087278 2.125475 4.301900 12 H 2.124064 1.090342 3.930309 3.443072 2.489020 13 C 2.917210 2.574557 1.501069 2.501512 4.004025 14 H 3.715915 3.321102 2.138019 3.236641 4.778822 15 H 3.681731 3.311794 2.129809 3.202033 4.742816 16 C 2.499399 1.499481 2.576576 2.917266 3.498610 17 H 3.235019 2.134082 3.324641 3.716048 4.151836 18 H 3.193322 2.125974 3.307743 3.676581 4.108911 19 O 3.117661 3.320430 4.207891 3.623076 3.196501 20 O 3.624307 4.200370 3.326725 3.116460 3.993134 21 C 3.396366 4.053819 4.060824 3.394978 3.391074 22 H 4.464116 5.089259 5.095932 4.462510 4.351377 23 H 2.913788 3.866197 3.871485 2.911815 2.680007 6 7 8 9 10 6 H 0.000000 7 C 4.128908 0.000000 8 H 4.890851 1.064059 0.000000 9 C 3.711757 1.345300 2.242110 0.000000 10 H 4.097480 2.249136 2.901714 1.070626 0.000000 11 H 2.491303 4.322967 4.944462 3.459027 3.141089 12 H 4.301870 3.454693 3.149614 4.325601 4.945243 13 C 3.501187 3.552935 3.707211 3.251744 3.039478 14 H 4.153921 3.368432 3.503891 2.880232 2.375277 15 H 4.118131 4.657728 4.740966 4.322698 3.983709 16 C 4.004497 3.246461 3.044593 3.555558 3.704072 17 H 4.779703 2.879747 2.384910 3.373442 3.505866 18 H 4.737893 4.313979 3.987078 4.657254 4.735200 19 O 3.992184 1.403991 2.063117 2.259924 3.324234 20 O 3.196324 2.261328 3.318744 1.403593 2.064810 21 C 3.390218 2.289580 3.257240 2.288888 3.261492 22 H 4.350021 2.995837 3.894916 2.993461 3.899969 23 H 2.678003 2.995818 3.898777 2.996438 3.900477 11 12 13 14 15 11 H 0.000000 12 H 5.017160 0.000000 13 C 2.191952 3.542145 0.000000 14 H 2.502789 4.208203 1.110243 0.000000 15 H 2.515215 4.204363 1.114024 1.767826 0.000000 16 C 3.541868 2.191444 1.543158 2.180007 2.175885 17 H 4.207760 2.502017 2.178831 2.281192 2.876354 18 H 4.201270 2.509009 2.173323 2.878017 2.262836 19 O 4.942227 3.566992 4.489587 4.537532 5.587425 20 O 3.565485 4.942651 4.068058 3.906347 5.092271 21 C 4.549618 4.549986 4.776481 4.824806 5.842033 22 H 5.490907 5.491896 5.801972 5.745521 6.876360 23 H 4.388074 4.389081 4.802116 5.081513 5.788308 16 17 18 19 20 16 C 0.000000 17 H 1.107534 0.000000 18 H 1.110386 1.762768 0.000000 19 O 4.067940 3.909963 5.087661 0.000000 20 O 4.488213 4.539425 5.581999 2.333920 0.000000 21 C 4.775498 4.827121 5.836192 1.457533 1.458770 22 H 5.801161 5.748418 6.870896 2.083615 2.084198 23 H 4.801353 5.083407 5.782080 2.083007 2.083240 21 22 23 21 C 0.000000 22 H 1.097560 0.000000 23 H 1.098258 1.867790 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7944453 0.9089762 0.8645144 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.1401986335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.000952 -0.000038 0.000641 Rot= 1.000000 -0.000038 -0.000260 0.000012 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.530535859106E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002836211 0.003517037 0.004610131 2 6 0.005571818 -0.004433841 -0.001848088 3 6 0.002691554 -0.000000736 -0.000824196 4 6 0.000063720 -0.000788927 0.002508391 5 1 0.000348007 0.000151444 -0.000070377 6 1 0.000451195 -0.000313179 -0.000452980 7 6 -0.003430716 0.001342531 -0.001438790 8 1 0.000894121 -0.001226171 -0.000460458 9 6 -0.000801541 0.001644849 -0.001790715 10 1 -0.000821269 -0.001383520 0.000707924 11 1 -0.000021088 0.000697696 0.000029373 12 1 -0.000476170 0.000454116 -0.000323718 13 6 0.001875973 0.000738591 0.000212376 14 1 0.000168894 -0.000177891 0.000633412 15 1 -0.001199694 -0.000296806 -0.000012671 16 6 0.000961206 0.000852194 0.000250067 17 1 -0.000213123 -0.000128349 -0.000783707 18 1 0.000593105 -0.000271990 0.000192955 19 8 -0.001858582 -0.000386287 -0.000667742 20 8 -0.002184984 -0.000407306 -0.000755558 21 6 0.000062366 0.000459009 0.000617594 22 1 0.000266710 -0.000036568 -0.000050693 23 1 -0.000105290 -0.000005897 -0.000282528 ------------------------------------------------------------------- Cartesian Forces: Max 0.005571818 RMS 0.001519845 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 = 0.000054130 at pt 24 Maximum DWI gradient std dev = 0.564008503 at pt 27 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25433 NET REACTION COORDINATE UP TO THIS POINT = 6.94292 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712747 -0.730421 1.476025 2 6 0 1.399456 -1.423713 0.548715 3 6 0 1.392703 1.419714 0.545750 4 6 0 0.715217 0.730792 1.475962 5 1 0 0.136126 -1.227524 2.250650 6 1 0 0.137584 1.227359 2.250306 7 6 0 -0.961623 -0.671261 -1.274158 8 1 0 -0.471867 -1.450665 -1.817762 9 6 0 -0.958162 0.674367 -1.270478 10 1 0 -0.475477 1.450939 -1.817625 11 1 0 1.393807 2.509833 0.528149 12 1 0 1.391033 -2.509040 0.524350 13 6 0 2.222258 0.771902 -0.522663 14 1 0 1.880656 1.139362 -1.513048 15 1 0 3.267856 1.133808 -0.418499 16 6 0 2.223740 -0.771397 -0.522840 17 1 0 1.880550 -1.138715 -1.514593 18 1 0 3.272407 -1.132168 -0.420377 19 8 0 -1.834034 -1.167066 -0.292433 20 8 0 -1.835302 1.167000 -0.291912 21 6 0 -2.415131 0.000195 0.361149 22 1 0 -3.495822 -0.000531 0.173313 23 1 0 -2.099235 -0.000464 1.412211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346153 0.000000 3 C 2.439433 2.843437 0.000000 4 C 1.461216 2.443331 1.341229 0.000000 5 H 1.086115 2.128632 3.390212 2.184146 0.000000 6 H 2.182482 3.393511 2.125520 1.086207 2.454884 7 C 3.220330 3.076320 3.636908 3.512935 3.733464 8 H 3.573667 3.017083 4.159554 4.125112 4.119639 9 C 3.508368 3.642769 3.062808 3.216569 4.148855 10 H 4.125329 4.168760 3.012741 3.575483 4.909081 11 H 3.444061 3.933604 1.090261 2.126927 4.303093 12 H 2.128202 1.085633 3.928813 3.443662 2.489415 13 C 2.920677 2.577903 1.499776 2.503471 4.005111 14 H 3.714117 3.324421 2.134326 3.234094 4.776082 15 H 3.686890 3.311697 2.127844 3.204274 4.744257 16 C 2.506041 1.501063 2.575554 2.920175 3.501203 17 H 3.236397 2.137736 3.320929 3.714361 4.150657 18 H 3.210857 2.128870 3.313426 3.688624 4.120648 19 O 3.131165 3.350948 4.219693 3.637000 3.217523 20 O 3.635707 4.228724 3.344481 3.133816 4.010598 21 C 3.400055 4.075999 4.068011 3.402303 3.403884 22 H 4.465630 5.111763 5.104261 4.468174 4.360262 23 H 2.905882 3.874545 3.867983 2.908598 2.684305 6 7 8 9 10 6 H 0.000000 7 C 4.151489 0.000000 8 H 4.908403 1.069035 0.000000 9 C 3.728590 1.345638 2.247612 0.000000 10 H 4.119938 2.243976 2.901606 1.065560 0.000000 11 H 2.487702 4.349221 4.966849 3.483641 3.180901 12 H 4.302411 3.485262 3.174279 4.344445 4.964891 13 C 3.498952 3.575550 3.724969 3.268610 3.068515 14 H 4.148359 3.378458 3.512187 2.886858 2.396082 15 H 4.114593 4.677490 4.756361 4.335456 4.008823 16 C 4.004673 3.274300 3.066680 3.574031 3.728407 17 H 4.776055 2.890375 2.392299 3.377150 3.514114 18 H 4.746265 4.343776 4.009204 4.678029 4.761447 19 O 4.010744 1.403820 2.064596 2.261548 3.320517 20 O 3.218508 2.259940 3.322551 1.403444 2.063382 21 C 3.404585 2.288618 3.260203 2.288990 3.257909 22 H 4.361565 2.994532 3.900202 2.996621 3.897831 23 H 2.685760 2.993445 3.896683 2.992368 3.895510 11 12 13 14 15 11 H 0.000000 12 H 5.018875 0.000000 13 C 2.193385 3.542846 0.000000 14 H 2.506332 4.207323 1.110217 0.000000 15 H 2.510308 4.204970 1.111351 1.767029 0.000000 16 C 3.543986 2.193037 1.543300 2.179271 2.175057 17 H 4.209705 2.504937 2.179713 2.278078 2.879305 18 H 4.206306 2.515523 2.176869 2.879366 2.265982 19 O 4.961038 3.587351 4.501789 4.539652 5.598142 20 O 3.592052 4.958709 4.083275 3.911558 5.104835 21 C 4.564447 4.561774 4.783516 4.823288 5.847159 22 H 5.507840 5.504290 5.811839 5.748886 6.883626 23 H 4.391411 4.388989 4.797456 5.069111 5.783056 16 17 18 19 20 16 C 0.000000 17 H 1.111879 0.000000 18 H 1.113713 1.770485 0.000000 19 O 4.083524 3.910578 5.108163 0.000000 20 O 4.504057 4.540796 5.602800 2.334066 0.000000 21 C 4.784967 4.823733 5.851592 1.458540 1.457438 22 H 5.813110 5.748902 6.887815 2.083090 2.082520 23 H 4.798632 5.069565 5.787372 2.082571 2.082467 21 22 23 21 C 0.000000 22 H 1.096894 0.000000 23 H 1.097508 1.866902 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7886936 0.9010842 0.8583835 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.5692849630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.000956 0.000108 0.000583 Rot= 1.000000 0.000009 -0.000252 0.000002 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534306035257E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005437347 -0.003116666 -0.002991517 2 6 -0.002022744 0.004829694 0.003181574 3 6 0.002345036 0.001167219 0.001112046 4 6 0.001279959 -0.000461341 0.000184119 5 1 -0.000653180 -0.000183442 0.000242606 6 1 -0.000579646 0.000323473 0.000534615 7 6 -0.000988641 -0.000712821 -0.001357330 8 1 -0.000452974 0.000770370 0.000410346 9 6 -0.002760724 -0.001175649 -0.001675408 10 1 0.000540763 0.000613512 -0.000153166 11 1 -0.000259423 -0.000701806 -0.000259615 12 1 0.000307468 -0.001168581 0.000168680 13 6 0.000464040 -0.000317363 -0.000102830 14 1 0.000324054 -0.000161440 0.000318722 15 1 -0.000047732 0.000052441 0.000081487 16 6 0.001276103 -0.000921981 0.000162574 17 1 0.000525309 0.000296587 0.001271386 18 1 -0.001106042 0.000367463 -0.000162542 19 8 -0.001794071 0.000372969 -0.000935092 20 8 -0.001681889 0.000542788 -0.000531836 21 6 -0.000048988 -0.000465873 0.000439036 22 1 -0.000105306 0.000042125 -0.000060879 23 1 0.000001280 0.000008321 0.000123024 ------------------------------------------------------------------- Cartesian Forces: Max 0.005437347 RMS 0.001374896 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 = 0.000046181 at pt 23 Maximum DWI gradient std dev = 0.574804293 at pt 27 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25417 NET REACTION COORDINATE UP TO THIS POINT = 7.19709 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726841 -0.732465 1.478721 2 6 0 1.401614 -1.418954 0.550327 3 6 0 1.407680 1.422538 0.553915 4 6 0 0.723311 0.730327 1.479308 5 1 0 0.141576 -1.227388 2.252982 6 1 0 0.139726 1.225070 2.254205 7 6 0 -0.972621 -0.672988 -1.280920 8 1 0 -0.490062 -1.450537 -1.829077 9 6 0 -0.975193 0.672228 -1.282937 10 1 0 -0.489966 1.451133 -1.828464 11 1 0 1.405969 2.509155 0.533340 12 1 0 1.409031 -2.510780 0.534339 13 6 0 2.230237 0.771841 -0.518326 14 1 0 1.893412 1.140157 -1.505307 15 1 0 3.274428 1.131447 -0.412055 16 6 0 2.229080 -0.771303 -0.519000 17 1 0 1.891056 -1.139287 -1.505936 18 1 0 3.273109 -1.131868 -0.414616 19 8 0 -1.843534 -1.167042 -0.296682 20 8 0 -1.843054 1.167188 -0.295199 21 6 0 -2.416658 -0.000667 0.363832 22 1 0 -3.499784 -0.000219 0.187888 23 1 0 -2.088934 -0.000750 1.411763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337349 0.000000 3 C 2.441893 2.841501 0.000000 4 C 1.462797 2.437727 1.343082 0.000000 5 H 1.089479 2.126835 3.392927 2.183950 0.000000 6 H 2.185869 3.389163 2.130184 1.088947 2.452460 7 C 3.241501 3.089810 3.663834 3.530487 3.746633 8 H 3.596944 3.039901 4.187438 4.144135 4.136661 9 C 3.535086 3.658293 3.100818 3.243191 4.166345 10 H 4.145623 4.180206 3.045917 3.596243 4.922552 11 H 3.444279 3.928148 1.086813 2.127230 4.303210 12 H 2.125945 1.091968 3.933367 3.444990 2.491439 13 C 2.917418 2.574532 1.499903 2.502617 4.004943 14 H 3.711068 3.319118 2.134495 3.231876 4.774823 15 H 3.679592 3.307288 2.121929 3.200992 4.741444 16 C 2.499824 1.499203 2.576584 2.918128 3.499938 17 H 3.229409 2.132132 3.322588 3.710899 4.147036 18 H 3.198082 2.125094 3.308001 3.681874 4.114815 19 O 3.154004 3.363313 4.242620 3.652785 3.231886 20 O 3.655111 4.234491 3.369491 3.150548 4.020693 21 C 3.414688 4.077441 4.084997 3.411458 3.408562 22 H 4.479598 5.115455 5.122637 4.476158 4.362345 23 H 2.910065 3.864881 3.871429 2.906503 2.680945 6 7 8 9 10 6 H 0.000000 7 C 4.163779 0.000000 8 H 4.922266 1.066734 0.000000 9 C 3.749673 1.345220 2.244939 0.000000 10 H 4.137125 2.246029 2.901670 1.067585 0.000000 11 H 2.492714 4.367524 4.985490 3.513274 3.208130 12 H 4.304143 3.513533 3.211916 4.372476 4.988565 13 C 3.501797 3.595466 3.749274 3.296866 3.094738 14 H 4.149284 3.398822 3.535177 2.915013 2.425207 15 H 4.116317 4.695565 4.779746 4.362177 4.034733 16 C 4.005193 3.292579 3.093766 3.596490 3.747950 17 H 4.774516 2.910105 2.423018 3.398043 3.533209 18 H 4.742980 4.357439 4.032829 4.696468 4.778242 19 O 4.020267 1.404032 2.064096 2.260449 3.321647 20 O 3.230206 2.261758 3.322026 1.404918 2.064552 21 C 3.407498 2.289644 3.259256 2.289642 3.259759 22 H 4.360852 2.999429 3.902563 2.998178 3.902705 23 H 2.679416 2.991422 3.893754 2.992445 3.894064 11 12 13 14 15 11 H 0.000000 12 H 5.019936 0.000000 13 C 2.191729 3.543738 0.000000 14 H 2.503564 4.210003 1.106001 0.000000 15 H 2.506589 4.200141 1.109480 1.761385 0.000000 16 C 3.542080 2.192666 1.543144 2.176960 2.173625 17 H 4.207741 2.505207 2.177803 2.279446 2.875157 18 H 4.200223 2.505335 2.173119 2.873198 2.263316 19 O 4.976206 3.615993 4.517078 4.555075 5.611585 20 O 3.611579 4.979120 4.098510 3.927629 5.118940 21 C 4.576070 4.578825 4.792557 4.834446 5.854241 22 H 5.521115 5.524437 5.824771 5.766622 6.894240 23 H 4.391537 4.393846 4.793472 5.066562 5.777009 16 17 18 19 20 16 C 0.000000 17 H 1.106217 0.000000 18 H 1.109460 1.760996 0.000000 19 O 4.097831 3.925586 5.118123 0.000000 20 O 4.515541 4.552943 5.610262 2.334230 0.000000 21 C 4.791258 4.832069 5.853123 1.457800 1.458502 22 H 5.823585 5.764345 6.893165 2.083134 2.083499 23 H 4.792373 5.064539 5.776383 2.083084 2.082848 21 22 23 21 C 0.000000 22 H 1.097323 0.000000 23 H 1.097981 1.867717 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7857107 0.8936616 0.8524527 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.1096835456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.000979 -0.000047 0.000629 Rot= 1.000000 -0.000040 -0.000124 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.537723105845E-01 A.U. after 13 cycles NFock= 12 Conv=0.31D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002655906 0.002876055 0.004023802 2 6 0.004399404 -0.004544636 -0.001257204 3 6 -0.000948814 -0.002040275 0.001987741 4 6 0.002348965 0.001188070 0.000036334 5 1 0.000594046 0.000201396 -0.000407067 6 1 0.000394437 -0.000300399 -0.000606146 7 6 -0.002355912 0.000221474 -0.001212238 8 1 0.000195964 -0.000151995 0.000033645 9 6 -0.001635445 0.000639561 -0.000521378 10 1 -0.000118057 -0.000225339 0.000096931 11 1 -0.000027807 0.000802852 0.000043515 12 1 -0.000540913 0.001310815 -0.000337438 13 6 0.001133688 -0.000321569 0.001608239 14 1 -0.000671705 0.000501724 -0.001290574 15 1 0.001310299 0.000204749 -0.000079456 16 6 0.000707680 0.000792452 0.000846850 17 1 -0.000530881 -0.000331621 -0.001417651 18 1 0.001087895 -0.000346470 0.000199925 19 8 -0.001421514 -0.000143510 -0.000687595 20 8 -0.001331456 -0.000632497 -0.001228789 21 6 -0.000011905 0.000366690 0.000307552 22 1 0.000150848 -0.000039798 -0.000044753 23 1 -0.000072911 -0.000027730 -0.000094244 ------------------------------------------------------------------- Cartesian Forces: Max 0.004544636 RMS 0.001339060 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 = 0.000044355 at pt 23 Maximum DWI gradient std dev = 0.630328120 at pt 27 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25486 NET REACTION COORDINATE UP TO THIS POINT = 7.45196 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731175 -0.730570 1.484380 2 6 0 1.418098 -1.422880 0.558553 3 6 0 1.412611 1.419354 0.557962 4 6 0 0.735138 0.731388 1.484850 5 1 0 0.152604 -1.226817 2.258965 6 1 0 0.154158 1.226541 2.259437 7 6 0 -0.987625 -0.671916 -1.290206 8 1 0 -0.505139 -1.449482 -1.838993 9 6 0 -0.986505 0.673418 -1.288291 10 1 0 -0.505192 1.451178 -1.838195 11 1 0 1.414894 2.508419 0.539439 12 1 0 1.413683 -2.507714 0.536196 13 6 0 2.236818 0.771892 -0.515062 14 1 0 1.884853 1.139709 -1.504454 15 1 0 3.287055 1.134058 -0.422238 16 6 0 2.238505 -0.771376 -0.514957 17 1 0 1.892063 -1.138840 -1.503723 18 1 0 3.285895 -1.131765 -0.416047 19 8 0 -1.851885 -1.166959 -0.301128 20 8 0 -1.852705 1.166742 -0.301215 21 6 0 -2.417847 -0.000075 0.366124 22 1 0 -3.503348 -0.000515 0.203652 23 1 0 -2.076834 -0.000573 1.410399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344736 0.000000 3 C 2.438192 2.842240 0.000000 4 C 1.461963 2.442403 1.338428 0.000000 5 H 1.086733 2.128690 3.388695 2.184758 0.000000 6 H 2.182646 3.392637 2.125064 1.087520 2.453358 7 C 3.264360 3.125598 3.681069 3.555012 3.768906 8 H 3.618027 3.073724 4.201593 4.164423 4.156377 9 C 3.550959 3.686111 3.117825 3.264618 4.182282 10 H 4.162707 4.207571 3.069291 3.619274 4.938732 11 H 3.442591 3.931347 1.089225 2.124550 4.301411 12 H 2.126761 1.085073 3.927129 3.442695 2.489769 13 C 2.919267 2.576815 1.499968 2.501265 4.004249 14 H 3.709723 3.322758 2.134191 3.228701 4.771211 15 H 3.693853 3.315551 2.134415 3.211138 4.752617 16 C 2.504208 1.499982 2.575375 2.918499 3.500437 17 H 3.231580 2.135018 3.320358 3.710498 4.146237 18 H 3.209233 2.126795 3.311510 3.686612 4.120952 19 O 3.170279 3.390772 4.252526 3.672346 3.252020 20 O 3.669411 4.259519 3.385895 3.174350 4.037934 21 C 3.420594 4.095837 4.089497 3.424603 3.419790 22 H 4.483796 5.135144 5.129154 4.487975 4.369681 23 H 2.902290 3.868224 3.862521 2.906631 2.682188 6 7 8 9 10 6 H 0.000000 7 C 4.184230 0.000000 8 H 4.938918 1.067037 0.000000 9 C 3.767418 1.345336 2.245371 0.000000 10 H 4.156416 2.245120 2.900660 1.067225 0.000000 11 H 2.488184 4.385685 5.000845 3.531933 3.233827 12 H 4.301235 3.531597 3.231603 4.382836 4.999264 13 C 3.498860 3.616969 3.769035 3.316232 3.119411 14 H 4.143636 3.402796 3.539476 2.916994 2.433252 15 H 4.124921 4.720995 4.802354 4.384695 4.060374 16 C 4.004177 3.319460 3.120974 3.617481 3.770753 17 H 4.772496 2.925100 2.440386 3.408350 3.544982 18 H 4.746325 4.386181 4.061731 4.719417 4.802753 19 O 4.038507 1.403669 2.063631 2.260610 3.321264 20 O 3.253923 2.259896 3.320441 1.402851 2.063735 21 C 3.421174 2.289178 3.259107 2.288978 3.259357 22 H 4.371415 3.001875 3.906554 3.002428 3.907108 23 H 2.684028 2.988369 3.889488 2.987643 3.889859 11 12 13 14 15 11 H 0.000000 12 H 5.016134 0.000000 13 C 2.191588 3.540976 0.000000 14 H 2.504342 4.205942 1.112683 0.000000 15 H 2.513698 4.206022 1.114800 1.771268 0.000000 16 C 3.542195 2.190918 1.543269 2.180922 2.176863 17 H 4.207696 2.502785 2.178808 2.278561 2.877790 18 H 4.202920 2.511012 2.175840 2.882211 2.265832 19 O 4.988667 3.628039 4.530165 4.553232 5.631877 20 O 3.630978 4.987201 4.114102 3.926558 5.141288 21 C 4.583938 4.582335 4.799825 4.828188 5.869725 22 H 5.531421 5.529360 5.836323 5.766320 6.912927 23 H 4.387002 4.385624 4.786616 5.048919 5.780766 16 17 18 19 20 16 C 0.000000 17 H 1.110275 0.000000 18 H 1.112065 1.768009 0.000000 19 O 4.115033 3.932451 5.139185 0.000000 20 O 4.532106 4.559060 5.630411 2.333701 0.000000 21 C 4.801335 4.834091 5.867298 1.458477 1.458145 22 H 5.837765 5.772467 6.910685 2.083920 2.083747 23 H 4.787827 5.053702 5.777055 2.083358 2.083862 21 22 23 21 C 0.000000 22 H 1.097592 0.000000 23 H 1.098545 1.868470 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7814369 0.8858519 0.8463650 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.5753610288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.001098 -0.000068 0.000782 Rot= 1.000000 0.000086 -0.000236 -0.000027 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540898410569E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004241955 -0.002141883 -0.001816879 2 6 -0.001863373 0.003881716 0.002651264 3 6 0.004038218 0.002353572 -0.001699053 4 6 -0.001239343 -0.002231111 0.002716405 5 1 -0.000390065 -0.000069801 0.000087460 6 1 -0.000130494 0.000146349 0.000239044 7 6 -0.001321128 -0.000198008 -0.000946336 8 1 0.000057502 -0.000009628 -0.000025375 9 6 -0.001481150 -0.000116940 -0.001642202 10 1 0.000068610 0.000002582 0.000108205 11 1 -0.000172756 -0.000028252 -0.000143401 12 1 0.000166115 -0.001613282 0.000134053 13 6 0.001382877 0.000423669 -0.001158843 14 1 0.000730355 -0.000577997 0.001325942 15 1 -0.001941274 -0.000342495 0.000176850 16 6 0.001234368 -0.000027793 0.000179405 17 1 0.000205637 0.000094480 0.000463682 18 1 -0.000259512 0.000137531 -0.000119829 19 8 -0.001653734 0.000125469 -0.000478639 20 8 -0.001777788 0.000351367 -0.000034492 21 6 -0.000101672 -0.000231646 0.000371431 22 1 0.000352459 0.000030111 -0.000065091 23 1 -0.000145804 0.000041989 -0.000323599 ------------------------------------------------------------------- Cartesian Forces: Max 0.004241955 RMS 0.001314730 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= -0.0000972333 Current lowest Hessian eigenvalue = 0.0000967855 Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000040621 at pt 23 Maximum DWI gradient std dev = 0.661951799 at pt 27 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25533 NET REACTION COORDINATE UP TO THIS POINT = 7.70729 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745678 -0.732244 1.489636 2 6 0 1.422722 -1.419543 0.562369 3 6 0 1.427149 1.422298 0.563506 4 6 0 0.740917 0.729538 1.489614 5 1 0 0.166674 -1.228302 2.265553 6 1 0 0.164805 1.225983 2.266073 7 6 0 -1.000427 -0.672535 -1.297747 8 1 0 -0.522039 -1.449948 -1.850561 9 6 0 -1.001366 0.673112 -1.298380 10 1 0 -0.522031 1.451684 -1.849045 11 1 0 1.429042 2.510786 0.546666 12 1 0 1.428123 -2.510477 0.545720 13 6 0 2.245591 0.771749 -0.511976 14 1 0 1.900816 1.139418 -1.496579 15 1 0 3.288022 1.131754 -0.410854 16 6 0 2.243900 -0.771239 -0.513432 17 1 0 1.889422 -1.137384 -1.500829 18 1 0 3.292709 -1.134027 -0.423586 19 8 0 -1.860871 -1.167142 -0.304702 20 8 0 -1.860977 1.167121 -0.303896 21 6 0 -2.419902 -0.000429 0.367016 22 1 0 -3.505321 -0.000398 0.213221 23 1 0 -2.070779 -0.000267 1.407157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338131 0.000000 3 C 2.442166 2.841845 0.000000 4 C 1.461790 2.437866 1.344808 0.000000 5 H 1.087826 2.124869 3.392851 2.182882 0.000000 6 H 2.185160 3.388772 2.128564 1.086853 2.454286 7 C 3.289674 3.144790 3.707522 3.573160 3.790529 8 H 3.644053 3.099234 4.228103 4.183538 4.179217 9 C 3.577740 3.703754 3.150489 3.288107 4.204915 10 H 4.186098 4.223852 3.101704 3.641865 4.958483 11 H 3.445783 3.930366 1.088620 2.129674 4.304523 12 H 2.125752 1.091074 3.932816 3.443964 2.488585 13 C 2.918593 2.575479 1.499908 2.504434 4.004593 14 H 3.708766 3.319055 2.132682 3.229662 4.771476 15 H 3.681014 3.306905 2.120529 3.203326 4.740868 16 C 2.501694 1.500660 2.576525 2.919500 3.499505 17 H 3.227255 2.134059 3.320715 3.707724 4.142676 18 H 3.210797 2.133185 3.315036 3.693894 4.124616 19 O 3.194195 3.405510 4.274349 3.685955 3.274277 20 O 3.690392 4.268949 3.410172 3.190299 4.056043 21 C 3.437546 4.100952 4.106404 3.432761 3.435475 22 H 4.498425 5.140183 5.145486 4.493609 4.382164 23 H 2.911190 3.864267 3.869230 2.906037 2.692788 6 7 8 9 10 6 H 0.000000 7 C 4.202732 0.000000 8 H 4.957725 1.067159 0.000000 9 C 3.790903 1.345648 2.245449 0.000000 10 H 4.178143 2.246130 2.901632 1.067318 0.000000 11 H 2.491058 4.408823 5.024025 3.562039 3.266162 12 H 4.303106 3.560092 3.266499 4.408895 5.023616 13 C 3.500507 3.638685 3.793088 3.342288 3.147982 14 H 4.144728 3.426357 3.563755 2.946080 2.468183 15 H 4.114523 4.736331 4.822292 4.404191 4.085003 16 C 4.004644 3.339244 3.146264 3.637863 3.791519 17 H 4.769629 2.934034 2.456655 3.416949 3.555226 18 H 4.752652 4.405469 4.085140 4.740263 4.823906 19 O 4.054540 1.403973 2.064494 2.261124 3.322008 20 O 3.272918 2.261111 3.321744 1.404270 2.064277 21 C 3.433833 2.288684 3.258932 2.288983 3.259060 22 H 4.380415 3.001548 3.906452 3.001391 3.906598 23 H 2.690588 2.985650 3.887531 2.986137 3.887111 11 12 13 14 15 11 H 0.000000 12 H 5.021263 0.000000 13 C 2.193565 3.544006 0.000000 14 H 2.505608 4.209057 1.106116 0.000000 15 H 2.504871 4.200012 1.107471 1.761589 0.000000 16 C 3.543937 2.193683 1.542989 2.175981 2.173038 17 H 4.208721 2.507299 2.179329 2.276834 2.879776 18 H 4.207054 2.512141 2.176293 2.873540 2.265821 19 O 5.007545 3.653115 4.545909 4.570676 5.639795 20 O 3.654191 5.006471 4.130800 3.946435 5.150231 21 C 4.599221 4.597779 4.809959 4.841574 5.870886 22 H 5.546636 5.545261 5.847658 5.783504 6.915254 23 H 4.392560 4.391531 4.786453 5.050162 5.770908 16 17 18 19 20 16 C 0.000000 17 H 1.111157 0.000000 18 H 1.113413 1.769090 0.000000 19 O 4.129099 3.936535 5.155058 0.000000 20 O 4.544355 4.561676 5.645360 2.334263 0.000000 21 C 4.808366 4.832369 5.877416 1.457717 1.457975 22 H 5.846004 5.773557 6.921261 2.081766 2.081917 23 H 4.785344 5.043076 5.779623 2.082334 2.081950 21 22 23 21 C 0.000000 22 H 1.096261 0.000000 23 H 1.097169 1.866385 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7770214 0.8782200 0.8402918 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.0576867800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.001154 0.000123 0.000547 Rot= 1.000000 -0.000138 -0.000245 0.000051 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543582550376E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001612438 0.002146015 0.002836333 2 6 0.004260334 -0.003154634 -0.002175606 3 6 -0.002131556 -0.002355859 0.003230838 4 6 0.004260102 0.002548337 -0.002032875 5 1 -0.000073878 -0.000047785 0.000159991 6 1 -0.000392233 -0.000020938 0.000047671 7 6 -0.001590816 0.000338960 -0.001027928 8 1 0.000057221 0.000015779 0.000108718 9 6 -0.001446850 -0.000139754 -0.000587133 10 1 -0.000007503 -0.000144064 0.000056939 11 1 -0.000086425 -0.000194702 -0.000012223 12 1 -0.000209895 0.000981180 -0.000215713 13 6 -0.000039576 -0.000680913 0.001741791 14 1 -0.000574451 0.000552726 -0.001381783 15 1 0.002164699 0.000460273 -0.000101917 16 6 0.000688201 -0.000711874 -0.000295110 17 1 0.000393377 0.000280012 0.000707058 18 1 -0.001245337 0.000195622 0.000199070 19 8 -0.000958134 -0.000050814 -0.000828830 20 8 -0.000985436 -0.000124878 -0.000974302 21 6 -0.000142097 0.000151957 0.000232672 22 1 -0.000406029 -0.000012876 -0.000084848 23 1 0.000078718 -0.000031770 0.000397185 ------------------------------------------------------------------- Cartesian Forces: Max 0.004260334 RMS 0.001336445 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 = 0.000038744 at pt 30 Maximum DWI gradient std dev = 0.726196639 at pt 53 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25532 NET REACTION COORDINATE UP TO THIS POINT = 7.96261 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.751313 -0.730568 1.493512 2 6 0 1.435745 -1.422502 0.566155 3 6 0 1.432366 1.419865 0.567878 4 6 0 0.755781 0.731806 1.494657 5 1 0 0.173630 -1.226269 2.270785 6 1 0 0.173632 1.225552 2.271563 7 6 0 -1.014752 -0.672070 -1.307292 8 1 0 -0.538370 -1.450153 -1.861501 9 6 0 -1.014177 0.673098 -1.305876 10 1 0 -0.539908 1.450379 -1.861063 11 1 0 1.435909 2.508558 0.550196 12 1 0 1.437561 -2.510150 0.547959 13 6 0 2.251814 0.771851 -0.508278 14 1 0 1.899073 1.139676 -1.495129 15 1 0 3.301868 1.133592 -0.417817 16 6 0 2.252791 -0.771355 -0.508213 17 1 0 1.910697 -1.138711 -1.491698 18 1 0 3.293924 -1.131056 -0.405765 19 8 0 -1.869318 -1.166848 -0.309470 20 8 0 -1.869594 1.167019 -0.307997 21 6 0 -2.421852 -0.000129 0.369415 22 1 0 -3.510187 -0.000199 0.227679 23 1 0 -2.060420 -0.000924 1.406735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344326 0.000000 3 C 2.438236 2.842370 0.000000 4 C 1.462381 2.442440 1.337951 0.000000 5 H 1.087929 2.130072 3.389149 2.185253 0.000000 6 H 2.182999 3.393161 2.127137 1.089158 2.451821 7 C 3.311632 3.174568 3.725700 3.599524 3.810777 8 H 3.665677 3.129122 4.245313 4.207086 4.199149 9 C 3.594969 3.728023 3.170834 3.313485 4.220306 10 H 4.204396 4.248298 3.128985 3.668244 4.974509 11 H 3.442449 3.931093 1.088843 2.124013 4.301477 12 H 2.128830 1.087801 3.930069 3.445481 2.492790 13 C 2.918206 2.575958 1.499843 2.500294 4.004313 14 H 3.707714 3.320892 2.133617 3.226810 4.770425 15 H 3.692370 3.314247 2.132741 3.209603 4.752199 16 C 2.502599 1.498607 2.575367 2.917537 3.500383 17 H 3.228347 2.130932 3.319182 3.708232 4.145038 18 H 3.198830 2.117167 3.304629 3.677503 4.112081 19 O 3.210731 3.428633 4.285084 3.708222 3.291638 20 O 3.703434 4.288943 3.425497 3.214276 4.068502 21 C 3.444722 4.116176 4.112270 3.449529 3.443131 22 H 4.505125 5.157495 5.153751 4.509939 4.387258 23 H 2.906157 3.866604 3.862884 2.911290 2.690544 6 7 8 9 10 6 H 0.000000 7 C 4.221543 0.000000 8 H 4.974793 1.067474 0.000000 9 C 3.809746 1.345169 2.245731 0.000000 10 H 4.199795 2.244310 2.900532 1.066456 0.000000 11 H 2.490492 4.424070 5.038398 3.580061 3.292076 12 H 4.303928 3.582503 3.291411 4.425018 5.039797 13 C 3.500314 3.659752 3.814923 3.363423 3.175553 14 H 4.143971 3.436289 3.575272 2.956440 2.485774 15 H 4.126388 4.762855 4.848441 4.430456 4.116133 16 C 4.004709 3.365297 3.175332 3.660026 3.816474 17 H 4.771716 2.968166 2.496333 3.445587 3.584032 18 H 4.738977 4.425845 4.111868 4.756564 4.845612 19 O 4.069270 1.403830 2.064094 2.260419 3.320339 20 O 3.291250 2.260884 3.321916 1.404087 2.064067 21 C 3.443399 2.289712 3.259917 2.289407 3.258944 22 H 4.387533 3.005785 3.911360 3.005859 3.910190 23 H 2.691311 2.984929 3.885649 2.984492 3.885453 11 12 13 14 15 11 H 0.000000 12 H 5.018709 0.000000 13 C 2.191397 3.542623 0.000000 14 H 2.504339 4.208139 1.110674 0.000000 15 H 2.511849 4.205380 1.114294 1.768748 0.000000 16 C 3.541942 2.191690 1.543206 2.179716 2.176593 17 H 4.206819 2.502978 2.175712 2.278420 2.872618 18 H 4.196769 2.501514 2.171994 2.878983 2.264694 19 O 5.017187 3.670844 4.558707 4.574562 5.660824 20 O 3.669138 5.019114 4.145151 3.951315 5.172736 21 C 4.605270 4.607293 4.817619 4.842115 5.887786 22 H 5.555335 5.557215 5.859894 5.790292 6.935866 23 H 4.388106 4.389713 4.781194 5.039779 5.776698 16 17 18 19 20 16 C 0.000000 17 H 1.104184 0.000000 18 H 1.106272 1.758586 0.000000 19 O 4.145805 3.960678 5.164264 0.000000 20 O 4.559763 4.583464 5.652665 2.333868 0.000000 21 C 4.818434 4.850886 5.877924 1.458565 1.458119 22 H 5.860728 5.799867 6.926472 2.083758 2.083481 23 H 4.781671 5.046310 5.764664 2.083569 2.083462 21 22 23 21 C 0.000000 22 H 1.097526 0.000000 23 H 1.098484 1.868689 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7736577 0.8707766 0.8342480 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.5643437677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.001154 -0.000034 0.000623 Rot= 1.000000 0.000099 -0.000118 -0.000033 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.545922233274E-01 A.U. after 12 cycles NFock= 11 Conv=0.94D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003415005 -0.002029055 -0.001351198 2 6 -0.002582031 0.002180940 0.003621043 3 6 0.003685411 0.002392549 -0.002008522 4 6 -0.002293672 -0.002535181 0.003384641 5 1 0.000016750 0.000130534 -0.000355918 6 1 0.000455351 -0.000080934 -0.000360075 7 6 -0.001263929 -0.000363243 -0.000639980 8 1 -0.000005128 0.000162780 0.000099992 9 6 -0.001638693 0.000044372 -0.000752863 10 1 0.000254792 0.000276786 -0.000050570 11 1 -0.000144897 0.000178659 -0.000151376 12 1 -0.000146918 -0.000301028 0.000017382 13 6 0.001505173 0.000564024 -0.000507635 14 1 0.000214461 -0.000276702 0.000521193 15 1 -0.001541132 -0.000320987 0.000155935 16 6 0.000309211 0.001462226 0.001851093 17 1 -0.000997750 -0.000746594 -0.002267568 18 1 0.002959227 -0.000619417 -0.000124768 19 8 -0.001266643 0.000130252 -0.000396779 20 8 -0.001049930 -0.000096269 -0.000551424 21 6 -0.000084783 -0.000147036 0.000167800 22 1 0.000339729 -0.000004135 -0.000061210 23 1 -0.000139603 -0.000002541 -0.000239192 ------------------------------------------------------------------- Cartesian Forces: Max 0.003685411 RMS 0.001349026 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= -0.0001065618 Current lowest Hessian eigenvalue = 0.0000397807 Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000043800 at pt 30 Maximum DWI gradient std dev = 0.817326880 at pt 26 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25551 NET REACTION COORDINATE UP TO THIS POINT = 8.21812 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765067 -0.732273 1.500781 2 6 0 1.442159 -1.420133 0.572986 3 6 0 1.444556 1.421640 0.572793 4 6 0 0.761667 0.729708 1.500496 5 1 0 0.186647 -1.227108 2.278211 6 1 0 0.188623 1.226004 2.278792 7 6 0 -1.027225 -0.672392 -1.313949 8 1 0 -0.555500 -1.448974 -1.872614 9 6 0 -1.028112 0.672921 -1.314387 10 1 0 -0.555097 1.450977 -1.871898 11 1 0 1.443091 2.508753 0.553025 12 1 0 1.442303 -2.507766 0.551835 13 6 0 2.260237 0.772026 -0.505077 14 1 0 1.905566 1.138368 -1.490640 15 1 0 3.306082 1.133999 -0.413153 16 6 0 2.259989 -0.771170 -0.504903 17 1 0 1.898707 -1.138218 -1.493325 18 1 0 3.313606 -1.133361 -0.421293 19 8 0 -1.877826 -1.166983 -0.313278 20 8 0 -1.878126 1.166695 -0.313342 21 6 0 -2.422604 -0.000504 0.371530 22 1 0 -3.512690 -0.000575 0.243414 23 1 0 -2.047960 -0.000625 1.404716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338809 0.000000 3 C 2.441763 2.841775 0.000000 4 C 1.461984 2.438270 1.343779 0.000000 5 H 1.088039 2.126349 3.392146 2.182800 0.000000 6 H 2.184590 3.388682 2.127457 1.086478 2.453113 7 C 3.337455 3.196482 3.748928 3.617613 3.832077 8 H 3.692879 3.157916 4.268567 4.226045 4.222482 9 C 3.621496 3.747705 3.199393 3.336181 4.241758 10 H 4.228992 4.267290 3.158479 3.691496 4.994570 11 H 3.444155 3.928937 1.087293 2.127685 4.302508 12 H 2.124035 1.087838 3.929462 3.441578 2.489403 13 C 2.919232 2.576244 1.499713 2.503962 4.005372 14 H 3.707915 3.319522 2.133197 3.228375 4.770157 15 H 3.688207 3.312140 2.126054 3.209291 4.748593 16 C 2.501815 1.500615 2.575806 2.918772 3.500336 17 H 3.227167 2.134843 3.320839 3.707421 4.142890 18 H 3.217187 2.138491 3.318070 3.698201 4.132067 19 O 3.234914 3.445555 4.303988 3.722114 3.313832 20 O 3.726069 4.301343 3.448253 3.232565 4.087754 21 C 3.460049 4.122174 4.125279 3.456495 3.456614 22 H 4.518358 5.164716 5.167734 4.514831 4.396576 23 H 2.908206 3.858460 3.861684 2.904577 2.694574 6 7 8 9 10 6 H 0.000000 7 C 4.241460 0.000000 8 H 4.994337 1.066635 0.000000 9 C 3.833703 1.345313 2.244420 0.000000 10 H 4.222791 2.245641 2.899951 1.067676 0.000000 11 H 2.489459 4.439339 5.053879 3.600604 3.315403 12 H 4.300597 3.598376 3.315148 4.438750 5.053289 13 C 3.499658 3.680764 3.838147 3.387926 3.202387 14 H 4.142969 3.451279 3.591251 2.975595 2.509570 15 H 4.119901 4.780379 4.869660 4.450848 4.139700 16 C 4.003527 3.386752 3.202660 3.681341 3.838140 17 H 4.768942 2.968206 2.502711 3.446522 3.587255 18 H 4.756320 4.455574 4.144385 4.786521 4.873389 19 O 4.088450 1.403384 2.063878 2.260416 3.321539 20 O 3.315739 2.259976 3.319999 1.403007 2.064055 21 C 3.458392 2.288964 3.258883 2.289197 3.259961 22 H 4.398520 3.009029 3.914129 3.008898 3.915214 23 H 2.696466 2.980657 3.881500 2.981153 3.882266 11 12 13 14 15 11 H 0.000000 12 H 5.016519 0.000000 13 C 2.191696 3.541625 0.000000 14 H 2.503679 4.204831 1.109655 0.000000 15 H 2.508821 4.203251 1.110525 1.767044 0.000000 16 C 3.541812 2.191134 1.543196 2.177987 2.175407 17 H 4.206606 2.503327 2.180910 2.276598 2.882784 18 H 4.208696 2.517486 2.178785 2.878686 2.267387 19 O 5.028917 3.683663 4.573850 4.584198 5.672512 20 O 3.685403 5.027468 4.161560 3.962721 5.185272 21 C 4.612256 4.610463 4.826410 4.847448 5.892424 22 H 5.563484 5.561752 5.872294 5.801864 6.943629 23 H 4.382897 4.381221 4.775444 5.030980 5.766956 16 17 18 19 20 16 C 0.000000 17 H 1.114552 0.000000 18 H 1.117265 1.775166 0.000000 19 O 4.161118 3.956709 5.192664 0.000000 20 O 4.573403 4.579242 5.679436 2.333678 0.000000 21 C 4.825840 4.842087 5.900511 1.458224 1.458718 22 H 5.871765 5.796009 6.951500 2.084033 2.084297 23 H 4.774811 5.026823 5.776140 2.083468 2.084035 21 22 23 21 C 0.000000 22 H 1.097589 0.000000 23 H 1.099014 1.869239 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7691600 0.8632791 0.8284537 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.0357822235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.001380 -0.000083 0.001013 Rot= 1.000000 0.000000 -0.000300 -0.000008 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.548239186017E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001156927 0.001899090 0.002421374 2 6 0.003471995 -0.001186124 -0.002187885 3 6 -0.001351169 -0.002198417 0.002095223 4 6 0.003540993 0.001607267 -0.001417846 5 1 0.000018228 -0.000068052 -0.000042420 6 1 -0.000565787 0.000084990 0.000205917 7 6 -0.001256676 0.000053603 -0.001029287 8 1 0.000234515 -0.000222693 -0.000005929 9 6 -0.000865351 0.000223980 -0.001048049 10 1 -0.000024040 -0.000197817 0.000184588 11 1 0.000049276 0.000589302 0.000095609 12 1 0.000036315 -0.000611919 -0.000010243 13 6 0.000419083 -0.000455041 0.000310590 14 1 0.000076028 0.000014070 0.000087315 15 1 0.000394410 0.000062192 -0.000070922 16 6 0.001699819 -0.001171489 -0.001631812 17 1 0.001025105 0.000748172 0.002136323 18 1 -0.003279947 0.000685295 0.000191193 19 8 -0.001200863 -0.000081547 -0.000167419 20 8 -0.001442856 0.000051071 0.000066063 21 6 -0.000041678 0.000128985 0.000345390 22 1 0.000456309 0.000007707 -0.000121840 23 1 -0.000236785 0.000037374 -0.000405932 ------------------------------------------------------------------- Cartesian Forces: Max 0.003540993 RMS 0.001156175 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 = 0.000044021 at pt 23 Maximum DWI gradient std dev = 0.842110856 at pt 26 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25570 NET REACTION COORDINATE UP TO THIS POINT = 8.47382 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.773436 -0.730485 1.504996 2 6 0 1.454071 -1.421768 0.575924 3 6 0 1.451142 1.420205 0.576744 4 6 0 0.775835 0.731360 1.505839 5 1 0 0.200754 -1.227307 2.283698 6 1 0 0.198551 1.226051 2.284793 7 6 0 -1.042554 -0.672350 -1.323824 8 1 0 -0.573860 -1.449939 -1.884837 9 6 0 -1.042177 0.673395 -1.322735 10 1 0 -0.573419 1.451954 -1.882873 11 1 0 1.458384 2.511397 0.561564 12 1 0 1.458399 -2.511723 0.560166 13 6 0 2.267112 0.771446 -0.501627 14 1 0 1.914272 1.139938 -1.484913 15 1 0 3.312869 1.132159 -0.409009 16 6 0 2.267650 -0.771368 -0.503455 17 1 0 1.915830 -1.137751 -1.486383 18 1 0 3.310256 -1.132348 -0.408556 19 8 0 -1.885581 -1.167236 -0.315131 20 8 0 -1.886124 1.167219 -0.314468 21 6 0 -2.425974 -0.000173 0.370877 22 1 0 -3.513562 -0.000528 0.245443 23 1 0 -2.049679 -0.000153 1.400138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343247 0.000000 3 C 2.438525 2.841975 0.000000 4 C 1.461847 2.441456 1.339315 0.000000 5 H 1.086818 2.127231 3.389172 2.184528 0.000000 6 H 2.183256 3.392272 2.126996 1.088460 2.453359 7 C 3.362057 3.225493 3.769545 3.644714 3.855906 8 H 3.718036 3.188830 4.289259 4.251639 4.245736 9 C 3.641894 3.771719 3.222171 3.362940 4.261913 10 H 4.249084 4.291232 3.185839 3.717945 5.013791 11 H 3.445144 3.933194 1.091321 2.127454 4.304101 12 H 2.129481 1.090077 3.931970 3.446415 2.490373 13 C 2.917773 2.575333 1.499860 2.501086 4.002859 14 H 3.706690 3.319815 2.131542 3.226077 4.768902 15 H 3.685319 3.308741 2.126196 3.203720 4.743734 16 C 2.503642 1.499997 2.576143 2.919070 3.499737 17 H 3.227891 2.132369 3.318971 3.707635 4.142827 18 H 3.202909 2.120940 3.307968 3.682608 4.114152 19 O 3.251766 3.465838 4.315554 3.742156 3.333214 20 O 3.739651 4.318860 3.463466 3.254154 4.103570 21 C 3.472147 4.137357 4.134233 3.474890 3.473391 22 H 4.527435 5.177501 5.174604 4.530253 4.410852 23 H 2.917938 3.869959 3.866671 2.920585 2.711280 6 7 8 9 10 6 H 0.000000 7 C 4.262205 0.000000 8 H 5.014315 1.067265 0.000000 9 C 3.854750 1.345745 2.245847 0.000000 10 H 4.244574 2.246173 2.901894 1.067540 0.000000 11 H 2.491749 4.466052 5.080066 3.630653 3.350509 12 H 4.304940 3.631457 3.351940 4.465778 5.080105 13 C 3.499963 3.703302 3.862505 3.411045 3.231029 14 H 4.142680 3.471766 3.613614 2.997425 2.538569 15 H 4.118781 4.802380 4.894074 4.473453 4.168667 16 C 4.005644 3.411783 3.231540 3.703176 3.862335 17 H 4.770574 2.999177 2.540627 3.472296 3.613882 18 H 4.743298 4.471719 4.167328 4.800011 4.892357 19 O 4.102564 1.404659 2.065069 2.261530 3.322610 20 O 3.332490 2.261509 3.322290 1.404532 2.064984 21 C 3.472007 2.288599 3.258895 2.288429 3.258837 22 H 4.409448 3.003303 3.909059 3.003515 3.909460 23 H 2.709378 2.980960 3.882137 2.980397 3.881510 11 12 13 14 15 11 H 0.000000 12 H 5.023120 0.000000 13 C 2.193591 3.544097 0.000000 14 H 2.505354 4.210083 1.107761 0.000000 15 H 2.506676 4.201932 1.110090 1.764569 0.000000 16 C 3.544817 2.194314 1.542816 2.177436 2.173665 17 H 4.209468 2.507071 2.176736 2.277690 2.874881 18 H 4.200885 2.504091 2.172842 2.875865 2.264509 19 O 5.048072 3.708907 4.586734 4.596773 5.685060 20 O 3.709444 5.048310 4.176246 3.976643 5.199970 21 C 4.629533 4.629478 4.835464 4.856083 5.901247 22 H 5.579422 5.579028 5.879647 5.810007 6.950644 23 H 4.395179 4.395470 4.779828 5.033511 5.771661 16 17 18 19 20 16 C 0.000000 17 H 1.106417 0.000000 18 H 1.107402 1.762431 0.000000 19 O 4.176302 3.977867 5.196793 0.000000 20 O 4.587774 4.597948 5.683240 2.334455 0.000000 21 C 4.836249 4.857444 5.898616 1.457624 1.457375 22 H 5.880260 5.811265 6.947894 2.079850 2.079830 23 H 4.780980 5.035017 5.769068 2.081143 2.080717 21 22 23 21 C 0.000000 22 H 1.094798 0.000000 23 H 1.095890 1.864477 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7653808 0.8558553 0.8222473 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.5390851521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.001296 0.000119 0.000566 Rot= 1.000000 -0.000033 -0.000192 0.000012 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.550356220068E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002728384 -0.001533314 -0.001248374 2 6 -0.001013149 0.000750082 0.002027985 3 6 0.002427272 0.002405890 -0.000657334 4 6 -0.001155249 -0.001128838 0.001916928 5 1 -0.000404197 -0.000010469 0.000193161 6 1 0.000191726 -0.000066845 -0.000169020 7 6 -0.001284614 0.000300680 -0.000254784 8 1 0.000053717 0.000101244 0.000131898 9 6 -0.001316930 -0.000210125 -0.000484824 10 1 0.000010681 -0.000212966 0.000191977 11 1 -0.000323915 -0.001182557 -0.000197466 12 1 -0.000170868 0.000821592 -0.000100193 13 6 0.000270355 0.000036154 0.000595387 14 1 -0.000313920 0.000183963 -0.000796640 15 1 0.000663156 0.000247964 0.000032535 16 6 -0.000568188 0.000409463 0.001742551 17 1 -0.000594323 -0.000432183 -0.001262366 18 1 0.002134716 -0.000498119 -0.000166562 19 8 -0.000210285 0.000096261 -0.001260991 20 8 -0.000170476 0.000031136 -0.001222399 21 6 -0.000105388 -0.000087331 -0.000026158 22 1 -0.001197054 0.000009829 -0.000081334 23 1 0.000348549 -0.000031512 0.001096022 ------------------------------------------------------------------- Cartesian Forces: Max 0.002728384 RMS 0.000932912 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 = 0.000031766 at pt 22 Maximum DWI gradient std dev = 0.824316899 at pt 35 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25568 NET REACTION COORDINATE UP TO THIS POINT = 8.72949 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784768 -0.732410 1.510509 2 6 0 1.460528 -1.420506 0.580586 3 6 0 1.465056 1.422397 0.583363 4 6 0 0.782762 0.729775 1.511497 5 1 0 0.206078 -1.227243 2.288814 6 1 0 0.207764 1.224685 2.290608 7 6 0 -1.055029 -0.671942 -1.330510 8 1 0 -0.584885 -1.449635 -1.891758 9 6 0 -1.055506 0.673031 -1.330309 10 1 0 -0.587603 1.449188 -1.891788 11 1 0 1.460494 2.507959 0.562189 12 1 0 1.459787 -2.507981 0.559143 13 6 0 2.274262 0.772146 -0.500087 14 1 0 1.909124 1.135852 -1.485844 15 1 0 3.324176 1.136481 -0.419857 16 6 0 2.275200 -0.771311 -0.497034 17 1 0 1.920468 -1.139455 -1.481453 18 1 0 3.323434 -1.131819 -0.407632 19 8 0 -1.895319 -1.166538 -0.323191 20 8 0 -1.895005 1.166824 -0.320917 21 6 0 -2.428033 -0.000340 0.373524 22 1 0 -3.521596 0.000040 0.263919 23 1 0 -2.034366 -0.001218 1.401100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339733 0.000000 3 C 2.442454 2.842908 0.000000 4 C 1.462186 2.439194 1.344129 0.000000 5 H 1.088807 2.128154 3.393256 2.183279 0.000000 6 H 2.184424 3.389782 2.129450 1.087461 2.451929 7 C 3.385246 3.246638 3.794733 3.663235 3.872758 8 H 3.737082 3.208902 4.310110 4.266431 4.260547 9 C 3.664985 3.790098 3.252219 3.385013 4.277930 10 H 4.268301 4.306114 3.215666 3.738691 5.026992 11 H 3.443240 3.928508 1.085778 2.126604 4.301922 12 H 2.124476 1.087687 3.930456 3.442151 2.490750 13 C 2.919722 2.576381 1.500501 2.504563 4.006608 14 H 3.705767 3.317580 2.135632 3.227638 4.767875 15 H 3.696980 3.318472 2.131789 3.217814 4.758848 16 C 2.500626 1.498802 2.576033 2.918017 3.500013 17 H 3.226040 2.131324 3.321740 3.707580 4.142675 18 H 3.206808 2.128458 3.310537 3.688306 4.122844 19 O 3.276246 3.484684 4.337805 3.759548 3.352927 20 O 3.760636 4.332041 3.488990 3.274017 4.117863 21 C 3.485793 4.144955 4.150224 3.483857 3.480254 22 H 4.542602 5.190356 5.195368 4.540536 4.416104 23 H 2.914468 3.860298 3.865401 2.912516 2.703842 6 7 8 9 10 6 H 0.000000 7 C 4.278356 0.000000 8 H 5.027172 1.068101 0.000000 9 C 3.874430 1.344973 2.245533 0.000000 10 H 4.263267 2.243371 2.898824 1.066120 0.000000 11 H 2.490694 4.474587 5.086057 3.644004 3.367151 12 H 4.300967 3.642269 3.362692 4.473876 5.085082 13 C 3.501882 3.722790 3.879147 3.433139 3.253535 14 H 4.142959 3.475406 3.615188 3.004567 2.548846 15 H 4.131153 4.824637 4.912764 4.497257 4.191228 16 C 4.003653 3.434382 3.253531 3.724791 3.882216 17 H 4.769796 3.015781 2.557608 3.487746 3.627654 18 H 4.747737 4.498236 4.192684 4.825342 4.915336 19 O 4.119811 1.401929 2.063440 2.259112 3.318530 20 O 3.353363 2.259624 3.321116 1.402663 2.063169 21 C 3.481856 2.289087 3.260238 2.289172 3.258827 22 H 4.417618 3.012925 3.920813 3.012654 3.918599 23 H 2.705773 2.978366 3.878378 2.978821 3.878133 11 12 13 14 15 11 H 0.000000 12 H 5.015940 0.000000 13 C 2.191733 3.541831 0.000000 14 H 2.505671 4.202546 1.112352 0.000000 15 H 2.513697 4.209097 1.114225 1.771639 0.000000 16 C 3.541088 2.190075 1.543460 2.179227 2.178527 17 H 4.206148 2.499825 2.177721 2.275340 2.877025 18 H 4.202270 2.510310 2.175865 2.881865 2.268333 19 O 5.054434 3.719505 4.601651 4.596363 5.705820 20 O 3.719932 5.053051 4.191737 3.978619 5.220207 21 C 4.631177 4.630104 4.844740 4.853773 5.916902 22 H 5.585682 5.584935 5.896764 5.817599 6.973066 23 H 4.383353 4.381992 4.772512 5.017817 5.772713 16 17 18 19 20 16 C 0.000000 17 H 1.109254 0.000000 18 H 1.112094 1.766766 0.000000 19 O 4.192810 3.987799 5.219552 0.000000 20 O 4.601955 4.606908 5.702927 2.333363 0.000000 21 C 4.844860 4.862920 5.913529 1.459182 1.458985 22 H 5.897192 5.827593 6.970403 2.085756 2.085478 23 H 4.771615 5.024481 5.766783 2.085781 2.085446 21 22 23 21 C 0.000000 22 H 1.099042 0.000000 23 H 1.100404 1.872174 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7617855 0.8484381 0.8162985 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.0274778709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.000643 0.000024 0.000136 Rot= 1.000000 -0.000012 -0.000127 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.552130630556E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000936133 0.001390709 0.001864563 2 6 0.001333877 -0.000766300 -0.000384765 3 6 -0.001648948 -0.003383579 0.001535730 4 6 0.003224685 0.001581840 -0.001630552 5 1 0.000341313 0.000079106 -0.000361854 6 1 -0.000087902 -0.000001959 -0.000138652 7 6 -0.000205494 -0.000731189 -0.001440126 8 1 -0.000144531 0.000319735 0.000174756 9 6 -0.000617864 0.000161326 -0.000839658 10 1 0.000277506 0.000462466 -0.000250575 11 1 0.000302183 0.001297565 0.000167542 12 1 0.000010642 -0.000710273 0.000009417 13 6 0.001060015 0.000623036 -0.000166417 14 1 0.000450577 -0.000299021 0.001368072 15 1 -0.001560438 -0.000513792 -0.000054736 16 6 0.001413125 0.000637065 -0.000385688 17 1 -0.000050251 -0.000023278 -0.000194068 18 1 -0.000367235 0.000081124 0.000096440 19 8 -0.001776294 -0.000181416 0.000978535 20 8 -0.001568068 0.000014769 0.000562694 21 6 -0.000230198 0.000009896 0.000229714 22 1 0.001255792 -0.000032831 -0.000041124 23 1 -0.000476361 -0.000014997 -0.001099248 ------------------------------------------------------------------- Cartesian Forces: Max 0.003383579 RMS 0.000984941 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 = 0.000026517 at pt 22 Maximum DWI gradient std dev = 0.867225236 at pt 28 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25425 NET REACTION COORDINATE UP TO THIS POINT = 8.98374 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795062 -0.730272 1.516666 2 6 0 1.472539 -1.421783 0.586765 3 6 0 1.465041 1.418043 0.583608 4 6 0 0.798719 0.731980 1.516321 5 1 0 0.220452 -1.224994 2.296295 6 1 0 0.224070 1.226631 2.296861 7 6 0 -1.069110 -0.672631 -1.340218 8 1 0 -0.607179 -1.448290 -1.906268 9 6 0 -1.068880 0.673067 -1.339455 10 1 0 -0.605225 1.452334 -1.904962 11 1 0 1.471403 2.509184 0.567031 12 1 0 1.474178 -2.510576 0.567727 13 6 0 2.280958 0.771763 -0.493436 14 1 0 1.927970 1.140673 -1.473694 15 1 0 3.323581 1.132788 -0.401171 16 6 0 2.282583 -0.771055 -0.496574 17 1 0 1.917036 -1.136450 -1.481621 18 1 0 3.333035 -1.133744 -0.416405 19 8 0 -1.902387 -1.167218 -0.322656 20 8 0 -1.903035 1.166882 -0.323321 21 6 0 -2.430046 -0.000346 0.373712 22 1 0 -3.521410 -0.000669 0.270878 23 1 0 -2.032042 -0.000645 1.396399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342340 0.000000 3 C 2.436129 2.839838 0.000000 4 C 1.462256 2.440656 1.335897 0.000000 5 H 1.087542 2.128131 3.386435 2.184605 0.000000 6 H 2.182706 3.390752 2.124119 1.088184 2.451627 7 C 3.411780 3.276350 3.807091 3.690736 3.897731 8 H 3.768064 3.246713 4.325441 4.294676 4.289100 9 C 3.687962 3.815434 3.267096 3.412749 4.299267 10 H 4.293263 4.334323 3.237307 3.767645 5.049791 11 H 3.442864 3.931017 1.091285 2.124173 4.301083 12 H 2.128653 1.088960 3.928661 3.445322 2.492488 13 C 2.916249 2.575271 1.497806 2.497547 4.001915 14 H 3.704884 3.319502 2.126905 3.222177 4.767055 15 H 3.680013 3.305784 2.122577 3.195677 4.739712 16 C 2.503501 1.501080 2.574358 2.917655 3.501223 17 H 3.227000 2.134763 3.315856 3.705310 4.142329 18 H 3.215721 2.133252 3.316782 3.693117 4.129800 19 O 3.293973 3.504565 4.341020 3.779519 3.371749 20 O 3.776833 4.350166 3.497075 3.297408 4.134327 21 C 3.498636 4.158851 4.150613 3.502397 3.495888 22 H 4.551509 5.201814 5.193768 4.555372 4.427507 23 H 2.922214 3.867458 3.860426 2.926487 2.717089 6 7 8 9 10 6 H 0.000000 7 C 4.302075 0.000000 8 H 5.050987 1.065570 0.000000 9 C 3.898839 1.345699 2.243792 0.000000 10 H 4.288821 2.247132 2.900625 1.068658 0.000000 11 H 2.488592 4.496193 5.108749 3.668658 3.397067 12 H 4.303416 3.672411 3.403109 4.498897 5.112999 13 C 3.496205 3.745166 3.907182 3.456429 3.284149 14 H 4.138568 3.505478 3.649224 3.036081 2.588475 15 H 4.110371 4.841186 4.937424 4.515023 4.218887 16 C 4.003936 3.457639 3.285820 3.745430 3.907230 17 H 4.767306 3.025259 2.578611 3.494318 3.639069 18 H 4.753825 4.521607 4.224206 4.847004 4.941001 19 O 4.136931 1.405134 2.065041 2.261695 3.323909 20 O 3.375426 2.261265 3.320254 1.404349 2.065765 21 C 3.499758 2.289470 3.258481 2.289367 3.260768 22 H 4.431646 3.010139 3.915139 3.010315 3.917861 23 H 2.721594 2.977899 3.877309 2.977662 3.878909 11 12 13 14 15 11 H 0.000000 12 H 5.019760 0.000000 13 C 2.190571 3.542698 0.000000 14 H 2.499167 4.207724 1.105260 0.000000 15 H 2.502488 4.199185 1.107210 1.760141 0.000000 16 C 3.542490 2.193670 1.542823 2.176056 2.171957 17 H 4.205498 2.506825 2.179501 2.277163 2.880135 18 H 4.207582 2.513868 2.178017 2.874898 2.266603 19 O 5.068523 3.741468 4.614021 4.617671 5.710248 20 O 3.739162 5.071807 4.206050 4.000081 5.227307 21 C 4.642889 4.645628 4.851975 4.868998 5.915122 22 H 5.596003 5.598539 5.903245 5.834547 6.970672 23 H 4.388760 4.390903 4.771798 5.022124 5.761825 16 17 18 19 20 16 C 0.000000 17 H 1.112409 0.000000 18 H 1.114190 1.771932 0.000000 19 O 4.207276 3.991509 5.236369 0.000000 20 O 4.615736 4.608681 5.719963 2.334100 0.000000 21 C 4.853892 4.861082 5.926380 1.457718 1.458087 22 H 5.904982 5.825628 6.981377 2.081911 2.082158 23 H 4.774188 5.016799 5.775312 2.081551 2.082594 21 22 23 21 C 0.000000 22 H 1.096198 0.000000 23 H 1.097405 1.866820 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7585466 0.8416147 0.8108030 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.5751862852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.001367 -0.000197 0.001061 Rot= 1.000000 0.000092 -0.000298 -0.000066 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553153239331E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001844639 -0.001184265 -0.000434276 2 6 0.000442128 0.000919417 0.000393976 3 6 0.004231068 0.005347305 -0.002124016 4 6 -0.003851089 -0.003503404 0.004575447 5 1 -0.000067952 0.000045493 -0.000042925 6 1 0.000043130 0.000008585 0.000129544 7 6 -0.001604118 0.000850399 0.000422933 8 1 0.000383854 -0.000600982 -0.000243306 9 6 -0.001048211 0.000174778 -0.000424247 10 1 -0.000241853 -0.000616088 0.000476903 11 1 -0.000446328 -0.000789332 -0.000270009 12 1 -0.000067231 0.000272340 0.000028535 13 6 0.000168967 -0.001647431 0.000213596 14 1 -0.000716866 0.000474884 -0.002169999 15 1 0.002139249 0.000671729 0.000181709 16 6 0.000496188 -0.001443643 -0.000269426 17 1 0.000507312 0.000388151 0.001293901 18 1 -0.001643057 0.000446770 0.000004155 19 8 -0.000028571 0.000203829 -0.001287497 20 8 -0.000241932 -0.000138045 -0.000811170 21 6 -0.000061515 0.000022858 0.000044669 22 1 -0.000340121 0.000030753 -0.000132418 23 1 0.000102311 0.000065898 0.000443921 ------------------------------------------------------------------- Cartesian Forces: Max 0.005347305 RMS 0.001402510 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 = 0.000047389 at pt 30 Maximum DWI gradient std dev = 1.071837617 at pt 31 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25162 NET REACTION COORDINATE UP TO THIS POINT = 9.23536 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804625 -0.731843 1.521927 2 6 0 1.478497 -1.420259 0.588080 3 6 0 1.485413 1.424557 0.592841 4 6 0 0.800496 0.728888 1.523801 5 1 0 0.243828 -1.229503 2.306751 6 1 0 0.240637 1.225904 2.309748 7 6 0 -1.082144 -0.672315 -1.347195 8 1 0 -0.629998 -1.450104 -1.922033 9 6 0 -1.083070 0.673151 -1.347475 10 1 0 -0.627989 1.450643 -1.918284 11 1 0 1.486411 2.512212 0.574640 12 1 0 1.484834 -2.510038 0.572618 13 6 0 2.290172 0.771608 -0.493966 14 1 0 1.921482 1.138378 -1.477811 15 1 0 3.341548 1.133297 -0.414967 16 6 0 2.289379 -0.771256 -0.492804 17 1 0 1.933398 -1.138731 -1.473570 18 1 0 3.332674 -1.131609 -0.402632 19 8 0 -1.908679 -1.167270 -0.325327 20 8 0 -1.909224 1.166655 -0.325462 21 6 0 -2.431912 -0.000567 0.374090 22 1 0 -3.522605 -0.001200 0.277282 23 1 0 -2.028004 0.000402 1.393498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341674 0.000000 3 C 2.444736 2.844828 0.000000 4 C 1.460738 2.440100 1.348983 0.000000 5 H 1.085407 2.124765 3.394563 2.181327 0.000000 6 H 2.184380 3.390960 2.129953 1.085439 2.455410 7 C 3.434429 3.295693 3.840958 3.708143 3.926829 8 H 3.799329 3.278309 4.366146 4.320659 4.323755 9 C 3.710912 3.832801 3.305532 3.434408 4.328293 10 H 4.318643 4.354449 3.282209 3.795978 5.078796 11 H 3.447618 3.932501 1.087807 2.133455 4.306350 12 H 2.127405 1.089907 3.934647 3.444374 2.487385 13 C 2.920794 2.575640 1.501708 2.508454 4.004495 14 H 3.707226 3.318248 2.135334 3.230165 4.769098 15 H 3.696793 3.316279 2.132075 3.221694 4.752519 16 C 2.503036 1.499015 2.578096 2.921284 3.497396 17 H 3.226870 2.129929 3.322828 3.708868 4.141705 18 H 3.202307 2.121980 3.307162 3.685717 4.109904 19 O 3.311188 3.517282 4.368119 3.788710 3.400735 20 O 3.792376 4.359281 3.526097 3.309683 4.160018 21 C 3.511049 4.165647 4.174239 3.507478 3.522080 22 H 4.561568 5.207815 5.216570 4.558074 4.451235 23 H 2.928560 3.868142 3.874709 2.923711 2.740058 6 7 8 9 10 6 H 0.000000 7 C 4.327380 0.000000 8 H 5.082026 1.067629 0.000000 9 C 3.928488 1.345466 2.245797 0.000000 10 H 4.322183 2.244850 2.900751 1.066497 0.000000 11 H 2.493420 4.520192 5.139310 3.698501 3.436900 12 H 4.303824 3.694900 3.437915 4.518139 5.133772 13 C 3.502540 3.766354 3.937356 3.480939 3.317444 14 H 4.144695 3.509621 3.661643 3.043150 2.606018 15 H 4.128958 4.868093 4.971759 4.545168 4.256512 16 C 4.005033 3.479503 3.320586 3.766986 3.934446 17 H 4.771837 3.054015 2.620891 3.521064 3.669242 18 H 4.740839 4.538035 4.255912 4.862990 4.965085 19 O 4.158180 1.404405 2.065064 2.261319 3.321317 20 O 3.401433 2.260489 3.321579 1.403777 2.063806 21 C 3.520443 2.288219 3.258871 2.288462 3.258087 22 H 4.449572 3.007519 3.911967 3.007643 3.912437 23 H 2.736439 2.976340 3.879579 2.976311 3.877002 11 12 13 14 15 11 H 0.000000 12 H 5.022250 0.000000 13 C 2.194915 3.543356 0.000000 14 H 2.507839 4.207834 1.112836 0.000000 15 H 2.514410 4.206732 1.114653 1.773767 0.000000 16 C 3.544764 2.192209 1.542864 2.179975 2.177255 17 H 4.210029 2.503713 2.176305 2.277144 2.875002 18 H 4.200139 2.503136 2.171954 2.881026 2.264956 19 O 5.086763 3.758359 4.627962 4.616748 5.732846 20 O 3.761788 5.083724 4.221301 4.000377 5.251641 21 C 4.659135 4.655938 4.862906 4.866085 5.936421 22 H 5.612121 5.608560 5.914425 5.832416 6.991630 23 H 4.396684 4.395018 4.775345 5.013766 5.778069 16 17 18 19 20 16 C 0.000000 17 H 1.106193 0.000000 18 H 1.107451 1.762081 0.000000 19 O 4.220019 4.010091 5.242044 0.000000 20 O 4.627285 4.625873 5.724112 2.333925 0.000000 21 C 4.861693 4.874957 5.925622 1.457448 1.457732 22 H 5.913136 5.841869 6.981042 2.080292 2.080909 23 H 4.774242 5.020997 5.765795 2.081359 2.080643 21 22 23 21 C 0.000000 22 H 1.094981 0.000000 23 H 1.096510 1.865415 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7527106 0.8343477 0.8048905 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.9989061380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.002259 0.000248 0.001133 Rot= 1.000000 -0.000104 -0.000265 0.000049 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553839626465E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001407947 0.000208894 -0.000690232 2 6 0.000307281 -0.000484484 0.001250596 3 6 -0.004141114 -0.006178691 0.004592073 4 6 0.007461632 0.005199784 -0.005988745 5 1 -0.001109904 -0.000455759 0.000669396 6 1 -0.001068435 0.000182429 0.000173738 7 6 -0.001348925 -0.000360065 -0.000744940 8 1 0.000298970 0.000210507 0.000434666 9 6 -0.001134035 -0.000330631 -0.000326958 10 1 0.000413842 0.000204635 -0.000021241 11 1 0.000131468 -0.000161548 0.000285090 12 1 -0.000223357 0.000506108 -0.000135503 13 6 0.000318157 0.001877347 0.000336058 14 1 0.000598810 -0.000480542 0.001525567 15 1 -0.001793950 -0.000437726 -0.000189559 16 6 -0.000548319 0.001281976 0.001080242 17 1 -0.000645379 -0.000421676 -0.001548976 18 1 0.002021388 -0.000638338 -0.000004022 19 8 0.000042384 -0.000053276 -0.001029001 20 8 -0.000334998 0.000272785 -0.000676290 21 6 0.000067647 0.000074801 0.000190146 22 1 -0.001001140 0.000034162 -0.000109136 23 1 0.000280030 -0.000050690 0.000927034 ------------------------------------------------------------------- Cartesian Forces: Max 0.007461632 RMS 0.001833188 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 = 0.000070749 at pt 41 Maximum DWI gradient std dev = 1.652540964 at pt 1534 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09965 NET REACTION COORDINATE UP TO THIS POINT = 9.33501 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000268 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.636771 -0.698719 1.451367 2 6 0 1.016187 -1.352804 0.273882 3 6 0 1.015716 1.352693 0.274450 4 6 0 0.636616 0.697935 1.451698 5 1 0 0.186980 -1.252574 2.270160 6 1 0 0.186808 1.251312 2.270803 7 6 0 -0.571870 -0.706441 -0.948814 8 1 0 -0.271861 -1.407076 -1.706908 9 6 0 -0.571931 0.706994 -0.948340 10 1 0 -0.272177 1.408114 -1.706118 11 1 0 0.872145 2.428963 0.185392 12 1 0 0.872678 -2.429001 0.184090 13 6 0 2.119368 0.771696 -0.578230 14 1 0 2.059656 1.156945 -1.613231 15 1 0 3.090594 1.138309 -0.183451 16 6 0 2.119792 -0.771088 -0.578316 17 1 0 2.060762 -1.156273 -1.613372 18 1 0 3.091052 -1.137187 -0.183114 19 8 0 -1.711073 -1.163878 -0.248965 20 8 0 -1.711333 1.163819 -0.248318 21 6 0 -2.365174 -0.000248 0.323583 22 1 0 -3.410745 -0.000271 -0.009073 23 1 0 -2.199534 -0.000550 1.408896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399376 0.000000 3 C 2.395208 2.705497 0.000000 4 C 1.396654 2.395173 1.399406 0.000000 5 H 1.086043 2.163967 3.384830 2.162531 0.000000 6 H 2.162536 3.384816 2.163976 1.086041 2.503886 7 C 2.687329 2.105872 2.873471 3.032354 3.352000 8 H 3.361857 2.363375 3.633175 3.902973 4.006429 9 C 3.032422 2.873798 2.105414 2.687164 3.843773 10 H 3.903158 3.633587 2.363132 3.361854 4.806337 11 H 3.382379 3.785543 1.089450 2.157652 4.285957 12 H 2.157665 1.089430 3.785477 3.382349 2.491154 13 C 2.911954 2.540985 1.510850 2.514876 3.993134 14 H 3.854848 3.308907 2.165981 3.410209 4.938970 15 H 3.473981 3.273829 2.135592 2.981551 4.490824 16 C 2.514797 1.510821 2.540993 2.911838 3.475832 17 H 3.410239 2.165985 3.309215 3.854988 4.313021 18 H 2.981154 2.135510 3.273513 3.473405 3.803354 19 O 2.935962 2.783345 3.747328 3.445322 3.155386 20 O 3.445514 3.747726 2.783119 2.935978 3.973069 21 C 3.281985 3.642181 3.641878 3.281897 3.445428 22 H 4.359254 4.637579 4.637289 4.359183 4.439233 23 H 2.921279 3.668475 3.668251 2.921209 2.829274 6 7 8 9 10 6 H 0.000000 7 C 3.843738 0.000000 8 H 4.806203 1.074989 0.000000 9 C 3.351843 1.413435 2.266001 0.000000 10 H 4.006390 2.265981 2.815191 1.075012 0.000000 11 H 2.491082 3.633506 4.427725 2.517118 2.435039 12 H 4.285964 2.517420 2.435195 3.633698 4.427983 13 C 3.475889 3.092731 3.426214 2.717399 2.719678 14 H 4.313026 3.292201 3.466836 2.751325 2.347160 15 H 3.803696 4.171633 4.483972 3.766322 3.701289 16 C 3.992995 2.717811 2.719964 3.093060 3.426716 17 H 4.939128 2.752224 2.347931 3.293191 3.468038 18 H 4.490130 3.766807 3.701888 4.171813 4.484352 19 O 3.972949 1.413089 2.063026 2.299332 3.287683 20 O 3.155403 2.299335 3.287714 1.413136 2.063015 21 C 3.445385 2.309468 3.237903 2.309480 3.237870 22 H 4.439221 3.072621 3.835928 3.072671 3.835899 23 H 2.829253 2.950655 3.924599 2.950639 3.924583 11 12 13 14 15 11 H 0.000000 12 H 4.857964 0.000000 13 C 2.210252 3.518499 0.000000 14 H 2.502650 4.183096 1.105988 0.000000 15 H 2.592942 4.216626 1.110646 1.762797 0.000000 16 C 3.518551 2.210256 1.542785 2.189059 2.178112 17 H 4.183572 2.502450 2.189068 2.313218 2.893153 18 H 4.216251 2.593224 2.178101 2.893450 2.275495 19 O 4.446368 2.909268 4.304316 4.633124 5.325445 20 O 2.909133 4.446621 3.864824 4.010410 4.802432 21 C 4.049740 4.049936 4.638995 4.966836 5.596320 22 H 4.927692 4.927855 5.612666 5.817024 6.602589 23 H 4.103012 4.103171 4.816425 5.349182 5.640746 16 17 18 19 20 16 C 0.000000 17 H 1.105980 0.000000 18 H 1.110657 1.762810 0.000000 19 O 3.865008 4.011036 4.802651 0.000000 20 O 4.304682 4.634101 5.325578 2.327696 0.000000 21 C 4.639239 4.967605 5.596407 1.452478 1.452457 22 H 5.612935 5.817861 6.602745 2.073744 2.073728 23 H 4.816568 5.349759 5.640633 2.083369 2.083376 21 22 23 21 C 0.000000 22 H 1.097214 0.000000 23 H 1.097880 1.864850 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9574705 1.0844815 0.9968520 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3035873273 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= -0.019372 -0.000146 -0.011788 Rot= 0.999993 0.000077 0.003843 -0.000021 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736899589145E-02 A.U. after 18 cycles NFock= 17 Conv=0.64D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001377612 0.005071040 0.003339740 2 6 -0.010150241 0.002754390 -0.011321031 3 6 -0.010144067 -0.002750645 -0.011320384 4 6 -0.001371287 -0.005068481 0.003336457 5 1 0.000802387 -0.000162019 0.000282860 6 1 0.000801730 0.000161582 0.000282205 7 6 0.010717621 -0.007293960 0.009134298 8 1 -0.001149955 0.000726544 -0.000909139 9 6 0.010711669 0.007297504 0.009140538 10 1 -0.001154785 -0.000729723 -0.000912400 11 1 -0.000010626 -0.000076303 0.000066792 12 1 -0.000008128 0.000072332 0.000069236 13 6 0.000696313 0.000109890 0.000142543 14 1 0.000226949 -0.000030093 -0.000024729 15 1 -0.000088556 0.000049957 0.000178242 16 6 0.000698625 -0.000108954 0.000139926 17 1 0.000222664 0.000031208 -0.000025748 18 1 -0.000086601 -0.000050670 0.000173992 19 8 -0.000036314 0.000484265 -0.000693747 20 8 -0.000028118 -0.000486800 -0.000693838 21 6 0.000657226 -0.000000999 -0.000323133 22 1 0.000062601 0.000000030 -0.000044568 23 1 0.000008505 -0.000000094 -0.000018112 ------------------------------------------------------------------- Cartesian Forces: Max 0.011321031 RMS 0.003934265 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 = 0.000014825 at pt 52 Maximum DWI gradient std dev = 0.047848133 at pt 4 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 0.25788 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.635260 -0.692848 1.455026 2 6 0 1.004163 -1.349386 0.260866 3 6 0 1.003694 1.349280 0.261432 4 6 0 0.635111 0.692066 1.455355 5 1 0 0.198095 -1.255290 2.274757 6 1 0 0.197915 1.254028 2.275395 7 6 0 -0.559384 -0.714384 -0.937867 8 1 0 -0.287201 -1.399640 -1.722757 9 6 0 -0.559451 0.714936 -0.937389 10 1 0 -0.287563 1.400659 -1.722012 11 1 0 0.872112 2.428440 0.186355 12 1 0 0.872669 -2.428494 0.185078 13 6 0 2.120230 0.771826 -0.578060 14 1 0 2.062926 1.156435 -1.613787 15 1 0 3.089511 1.139055 -0.180987 16 6 0 2.120653 -0.771217 -0.578152 17 1 0 2.063982 -1.155746 -1.613938 18 1 0 3.089980 -1.137946 -0.180703 19 8 0 -1.711136 -1.163467 -0.249580 20 8 0 -1.711390 1.163407 -0.248932 21 6 0 -2.364369 -0.000249 0.323188 22 1 0 -3.409935 -0.000270 -0.009686 23 1 0 -2.199414 -0.000551 1.408635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411790 0.000000 3 C 2.393887 2.698666 0.000000 4 C 1.384914 2.393853 1.411820 0.000000 5 H 1.086008 2.171257 3.389137 2.157452 0.000000 6 H 2.157453 3.389119 2.171267 1.086005 2.509318 7 C 2.674617 2.069992 2.853110 3.021992 3.344744 8 H 3.383607 2.367469 3.627669 3.914882 4.029451 9 C 3.022059 2.853441 2.069538 2.674459 3.843638 10 H 3.915092 3.628100 2.367284 3.383651 4.823286 11 H 3.377583 3.780868 1.089742 2.163683 4.287842 12 H 2.163700 1.089728 3.780816 3.377563 2.489622 13 C 2.912704 2.539477 1.511573 2.519270 3.992790 14 H 3.856902 3.303702 2.162315 3.416713 4.941133 15 H 3.472140 3.276622 2.142559 2.983537 4.485963 16 C 2.519196 1.511550 2.539489 2.912591 3.474140 17 H 3.416732 2.162314 3.303993 3.857025 4.314324 18 H 2.983181 2.142504 3.276333 3.471601 3.795531 19 O 2.938152 2.769109 3.734345 3.443063 3.166366 20 O 3.443243 3.734736 2.768882 2.938167 3.983119 21 C 3.280019 3.629196 3.628897 3.279937 3.456873 22 H 4.357597 4.623589 4.623301 4.357531 4.451026 23 H 2.918356 3.660551 3.660330 2.918293 2.841230 6 7 8 9 10 6 H 0.000000 7 C 3.843592 0.000000 8 H 4.823123 1.076900 0.000000 9 C 3.344579 1.429320 2.272082 0.000000 10 H 4.029448 2.272042 2.800299 1.076927 0.000000 11 H 2.489553 3.631858 4.432033 2.499654 2.458260 12 H 4.287853 2.499991 2.458389 3.632086 4.432329 13 C 3.474194 3.085225 3.438215 2.704264 2.738891 14 H 4.314340 3.291403 3.473974 2.743955 2.365619 15 H 3.795835 4.162035 4.497134 3.750592 3.721267 16 C 3.992653 2.704667 2.739124 3.085557 3.438745 17 H 4.941268 2.744798 2.366302 3.292349 3.475147 18 H 4.485309 3.751074 3.721796 4.162221 4.497548 19 O 3.982996 1.414902 2.062430 2.308215 3.281670 20 O 3.166368 2.308213 3.281720 1.414944 2.062410 21 C 3.456823 2.314783 3.234009 2.314795 3.233962 22 H 4.451005 3.081740 3.826790 3.081788 3.826731 23 H 2.841202 2.950479 3.926783 2.950463 3.926768 11 12 13 14 15 11 H 0.000000 12 H 4.856934 0.000000 13 C 2.210543 3.518641 0.000000 14 H 2.505303 4.183819 1.106318 0.000000 15 H 2.591199 4.216135 1.109968 1.762696 0.000000 16 C 3.518684 2.210554 1.543043 2.188999 2.178432 17 H 4.184255 2.505109 2.189004 2.312181 2.893297 18 H 4.215777 2.591481 2.178425 2.893571 2.277001 19 O 4.445785 2.909514 4.304953 4.635358 5.324709 20 O 2.909341 4.446063 3.865615 4.013519 4.801444 21 C 4.048711 4.048934 4.638963 4.968977 5.594374 22 H 4.926763 4.926957 5.612657 5.819219 6.600774 23 H 4.102223 4.102401 4.816934 5.351746 5.639001 16 17 18 19 20 16 C 0.000000 17 H 1.106312 0.000000 18 H 1.109977 1.762711 0.000000 19 O 3.865802 4.014106 4.801677 0.000000 20 O 4.305313 4.636285 5.324851 2.326874 0.000000 21 C 4.639206 4.969700 5.594478 1.451845 1.451826 22 H 5.612925 5.820010 6.600943 2.072799 2.072785 23 H 4.817077 5.352286 5.638914 2.083379 2.083385 21 22 23 21 C 0.000000 22 H 1.097276 0.000000 23 H 1.097909 1.864670 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9606333 1.0871358 0.9990804 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.4222891447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= -0.000037 0.000000 -0.000195 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112029069157E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002669111 0.008896714 0.006417995 2 6 -0.021101227 0.005763131 -0.022726145 3 6 -0.021105395 -0.005755393 -0.022732823 4 6 -0.002665044 -0.008897543 0.006413315 5 1 0.001709445 -0.000361928 0.000591553 6 1 0.001708622 0.000362324 0.000591157 7 6 0.021927996 -0.014464847 0.018553185 8 1 -0.002342196 0.001544661 -0.001761479 9 6 0.021927543 0.014460470 0.018560559 10 1 -0.002344095 -0.001546845 -0.001761916 11 1 0.000011122 -0.000175199 0.000159635 12 1 0.000011525 0.000175259 0.000160463 13 6 0.001428802 0.000199699 0.000278603 14 1 0.000482579 -0.000084817 -0.000065673 15 1 -0.000192588 0.000127978 0.000376539 16 6 0.001424233 -0.000199365 0.000274059 17 1 0.000479517 0.000085817 -0.000066211 18 1 -0.000192340 -0.000129084 0.000373563 19 8 -0.000055717 0.001003838 -0.001418251 20 8 -0.000052217 -0.001004531 -0.001415307 21 6 0.001457159 -0.000000320 -0.000676045 22 1 0.000133213 0.000000086 -0.000096648 23 1 0.000018173 -0.000000107 -0.000030129 ------------------------------------------------------------------- Cartesian Forces: Max 0.022732823 RMS 0.007945990 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 = 0.000021762 at pt 53 Maximum DWI gradient std dev = 0.025195708 at pt 55 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 0.51572 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633746 -0.687676 1.458709 2 6 0 0.991963 -1.346088 0.247757 3 6 0 0.991493 1.345986 0.248319 4 6 0 0.633599 0.686894 1.459035 5 1 0 0.209887 -1.258227 2.279450 6 1 0 0.209703 1.256967 2.280085 7 6 0 -0.546829 -0.722522 -0.927039 8 1 0 -0.302406 -1.391056 -1.737150 9 6 0 -0.546897 0.723071 -0.926557 10 1 0 -0.302774 1.392069 -1.736408 11 1 0 0.872321 2.427843 0.187419 12 1 0 0.872879 -2.427898 0.186145 13 6 0 2.121046 0.771932 -0.577878 14 1 0 2.066274 1.155818 -1.614330 15 1 0 3.088214 1.139986 -0.178365 16 6 0 2.121466 -0.771324 -0.577972 17 1 0 2.067312 -1.155122 -1.614484 18 1 0 3.088683 -1.138883 -0.178098 19 8 0 -1.711166 -1.163027 -0.250185 20 8 0 -1.711419 1.162966 -0.249535 21 6 0 -2.363497 -0.000249 0.322800 22 1 0 -3.409027 -0.000270 -0.010378 23 1 0 -2.199285 -0.000552 1.408414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424160 0.000000 3 C 2.393493 2.692075 0.000000 4 C 1.374570 2.393457 1.424193 0.000000 5 H 1.085726 2.178793 3.393866 2.153162 0.000000 6 H 2.153162 3.393845 2.178805 1.085722 2.515194 7 C 2.662098 2.033928 2.833131 3.012178 3.337839 8 H 3.403621 2.370078 3.620451 3.925504 4.051316 9 C 3.012245 2.833465 2.033470 2.661941 3.844053 10 H 3.925708 3.620878 2.369893 3.403664 4.838802 11 H 3.373360 3.776310 1.090103 2.169079 4.289817 12 H 2.169095 1.090087 3.776259 3.373341 2.487893 13 C 2.913795 2.538210 1.512624 2.523637 3.992292 14 H 3.859298 3.298643 2.158884 3.423160 4.943208 15 H 3.470558 3.279697 2.149590 2.985215 4.480741 16 C 2.523564 1.512600 2.538228 2.913683 3.472185 17 H 3.423175 2.158884 3.298934 3.859414 4.315481 18 H 2.984868 2.149539 3.279423 3.470029 3.786984 19 O 2.940219 2.754699 3.721292 3.441157 3.177823 20 O 3.441334 3.721684 2.754467 2.940233 3.993665 21 C 3.278156 3.616079 3.615778 3.278076 3.468903 22 H 4.356002 4.609400 4.609111 4.355938 4.463441 23 H 2.915602 3.652624 3.652403 2.915541 2.853868 6 7 8 9 10 6 H 0.000000 7 C 3.844003 0.000000 8 H 4.838642 1.078406 0.000000 9 C 3.337670 1.445593 2.277360 0.000000 10 H 4.051308 2.277309 2.783124 1.078430 0.000000 11 H 2.487824 3.630539 4.434855 2.482211 2.480885 12 H 4.289827 2.482550 2.481008 3.630767 4.435145 13 C 3.472239 3.077802 3.448992 2.691074 2.757112 14 H 4.315502 3.290720 3.480272 2.736597 2.383927 15 H 3.787280 4.152468 4.509134 3.734654 3.740301 16 C 3.992154 2.691474 2.757339 3.078131 3.449519 17 H 4.943334 2.737418 2.384592 3.291647 3.481431 18 H 4.480099 3.735133 3.740818 4.152650 4.509549 19 O 3.993541 1.416988 2.060987 2.317405 3.274284 20 O 3.177817 2.317401 3.274346 1.417032 2.060960 21 C 3.468848 2.320357 3.228906 2.320371 3.228849 22 H 4.463414 3.090969 3.816689 3.091018 3.816620 23 H 2.853837 2.950626 3.927623 2.950611 3.927601 11 12 13 14 15 11 H 0.000000 12 H 4.855741 0.000000 13 C 2.210663 3.518602 0.000000 14 H 2.507961 4.184366 1.106617 0.000000 15 H 2.588930 4.215492 1.109274 1.762558 0.000000 16 C 3.518644 2.210675 1.543256 2.188826 2.178851 17 H 4.184794 2.507766 2.188830 2.310941 2.893475 18 H 4.215139 2.589212 2.178844 2.893741 2.278869 19 O 4.445251 2.909908 4.305496 4.637562 5.323821 20 O 2.909735 4.445528 3.866330 4.016675 4.800216 21 C 4.047775 4.047997 4.638815 4.971100 5.592178 22 H 4.925931 4.926125 5.612491 5.821350 6.598677 23 H 4.101548 4.101724 4.817400 5.354359 5.637051 16 17 18 19 20 16 C 0.000000 17 H 1.106612 0.000000 18 H 1.109282 1.762574 0.000000 19 O 3.866516 4.017247 4.800451 0.000000 20 O 4.305852 4.638473 5.323964 2.325993 0.000000 21 C 4.639056 4.971807 5.592285 1.451172 1.451152 22 H 5.612757 5.822124 6.598848 2.071773 2.071759 23 H 4.817542 5.354885 5.636969 2.083400 2.083406 21 22 23 21 C 0.000000 22 H 1.097333 0.000000 23 H 1.097963 1.864522 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9634889 1.0897949 1.0012584 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.5414044941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= -0.000014 0.000000 -0.000154 Rot= 1.000000 0.000000 -0.000062 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173291816523E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003410223 0.010072921 0.007900548 2 6 -0.030383946 0.008585620 -0.030970721 3 6 -0.030390015 -0.008573329 -0.030979302 4 6 -0.003407481 -0.010074400 0.007894321 5 1 0.002482972 -0.000581369 0.000866922 6 1 0.002481908 0.000581827 0.000866277 7 6 0.030823220 -0.018780370 0.026230995 8 1 -0.003097079 0.002102674 -0.002388054 9 6 0.030822149 0.018770050 0.026241917 10 1 -0.003097307 -0.002103018 -0.002389333 11 1 -0.000023605 -0.000249425 0.000176615 12 1 -0.000024063 0.000249039 0.000176914 13 6 0.001797763 0.000218608 0.000289558 14 1 0.000749718 -0.000143728 -0.000121550 15 1 -0.000342565 0.000226422 0.000611285 16 6 0.001791724 -0.000218155 0.000284987 17 1 0.000746669 0.000144718 -0.000121795 18 1 -0.000342749 -0.000227691 0.000608476 19 8 0.000136494 0.001448283 -0.001990953 20 8 0.000139992 -0.001448564 -0.001987628 21 6 0.002317976 -0.000000091 -0.001010151 22 1 0.000197861 0.000000109 -0.000147337 23 1 0.000030588 -0.000000132 -0.000041988 ------------------------------------------------------------------- Cartesian Forces: Max 0.030979302 RMS 0.010985696 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 = 0.000032547 at pt 36 Maximum DWI gradient std dev = 0.020521065 at pt 28 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 0.77355 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632354 -0.683663 1.461904 2 6 0 0.979161 -1.342486 0.234839 3 6 0 0.978688 1.342390 0.235399 4 6 0 0.632208 0.682880 1.462228 5 1 0 0.222375 -1.261435 2.284125 6 1 0 0.222185 1.260177 2.284757 7 6 0 -0.533969 -0.730120 -0.915950 8 1 0 -0.316853 -1.381633 -1.749802 9 6 0 -0.534037 0.730664 -0.915464 10 1 0 -0.317221 1.382645 -1.749063 11 1 0 0.872019 2.426849 0.188033 12 1 0 0.872573 -2.426904 0.186760 13 6 0 2.121719 0.772002 -0.577770 14 1 0 2.070170 1.155091 -1.614964 15 1 0 3.086295 1.141243 -0.175034 16 6 0 2.122137 -0.771394 -0.577866 17 1 0 2.071195 -1.154391 -1.615118 18 1 0 3.086763 -1.140147 -0.174780 19 8 0 -1.711074 -1.162556 -0.250807 20 8 0 -1.711326 1.162496 -0.250156 21 6 0 -2.362473 -0.000249 0.322372 22 1 0 -3.407977 -0.000269 -0.011147 23 1 0 -2.199112 -0.000552 1.408189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435274 0.000000 3 C 2.393565 2.684876 0.000000 4 C 1.366544 2.393526 1.435309 0.000000 5 H 1.085335 2.186062 3.398411 2.150312 0.000000 6 H 2.150311 3.398386 2.186076 1.085331 2.521612 7 C 2.648897 1.997216 2.812300 3.002044 3.330891 8 H 3.420995 2.370651 3.611059 3.934471 4.071582 9 C 3.002110 2.812635 1.996755 2.648741 3.844215 10 H 3.934670 3.611484 2.370462 3.421034 4.852724 11 H 3.369788 3.771149 1.090722 2.173133 4.291746 12 H 2.173151 1.090704 3.771101 3.369771 2.485964 13 C 2.915037 2.537092 1.514300 2.527485 3.991594 14 H 3.862053 3.293929 2.156445 3.429261 4.945386 15 H 3.468671 3.282822 2.156600 2.985510 4.474636 16 C 2.527412 1.514276 2.537115 2.914925 3.469904 17 H 3.429273 2.156446 3.294222 3.862164 4.316676 18 H 2.985169 2.156551 3.282562 3.468150 3.776989 19 O 2.941831 2.739633 3.707556 3.439635 3.189652 20 O 3.439809 3.707948 2.739398 2.941843 4.004650 21 C 3.276366 3.602191 3.601889 3.276286 3.481451 22 H 4.354444 4.594457 4.594165 4.354379 4.476412 23 H 2.913198 3.644030 3.643809 2.913138 2.867174 6 7 8 9 10 6 H 0.000000 7 C 3.844161 0.000000 8 H 4.852565 1.080239 0.000000 9 C 3.330716 1.460784 2.281466 0.000000 10 H 4.071567 2.281410 2.764278 1.080266 0.000000 11 H 2.485892 3.627952 4.435444 2.464091 2.501399 12 H 4.291755 2.464429 2.501519 3.628180 4.435728 13 C 3.469958 3.069758 3.458097 2.677459 2.773669 14 H 4.316702 3.290012 3.485832 2.729713 2.401957 15 H 3.777281 4.142133 4.519537 3.718012 3.757628 16 C 3.991454 2.677854 2.773896 3.070083 3.458620 17 H 4.945503 2.730516 2.402613 3.290924 3.486979 18 H 4.474001 3.718488 3.758139 4.142310 4.519950 19 O 4.004523 1.419505 2.058843 2.326256 3.265830 20 O 3.189638 2.326251 3.265897 1.419550 2.058814 21 C 3.481391 2.325851 3.222838 2.325866 3.222777 22 H 4.476380 3.100206 3.806066 3.100256 3.805992 23 H 2.867139 2.950694 3.927237 2.950681 3.927211 11 12 13 14 15 11 H 0.000000 12 H 4.853754 0.000000 13 C 2.210594 3.518221 0.000000 14 H 2.510724 4.184631 1.106881 0.000000 15 H 2.586043 4.214634 1.108577 1.762413 0.000000 16 C 3.518260 2.210606 1.543396 2.188519 2.179462 17 H 4.185052 2.510527 2.188523 2.309483 2.893822 18 H 4.214283 2.586328 2.179455 2.894082 2.281390 19 O 4.443960 2.909514 4.305778 4.640067 5.322404 20 O 2.909343 4.444235 3.866788 4.020257 4.798257 21 C 4.046084 4.046303 4.638384 4.973571 5.589230 22 H 4.924322 4.924514 5.612041 5.823846 6.595869 23 H 4.100354 4.100527 4.817723 5.357400 5.634343 16 17 18 19 20 16 C 0.000000 17 H 1.106876 0.000000 18 H 1.108585 1.762429 0.000000 19 O 3.866973 4.020817 4.798491 0.000000 20 O 4.306131 4.640964 5.322547 2.325052 0.000000 21 C 4.638623 4.974266 5.589338 1.450452 1.450433 22 H 5.612305 5.824607 6.596040 2.070707 2.070694 23 H 4.817863 5.357914 5.634265 2.083435 2.083441 21 22 23 21 C 0.000000 22 H 1.097412 0.000000 23 H 1.098037 1.864368 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9667128 1.0926977 1.0035667 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6882992492 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.000008 0.000000 -0.000111 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.250498556085E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003702425 0.009595193 0.008126941 2 6 -0.037132426 0.010783089 -0.035975123 3 6 -0.037137141 -0.010767813 -0.035983266 4 6 -0.003701075 -0.009596496 0.008119725 5 1 0.003071901 -0.000752372 0.001028159 6 1 0.003070599 0.000752934 0.001027412 7 6 0.036826871 -0.020663737 0.031457140 8 1 -0.003398410 0.002547184 -0.002511929 9 6 0.036823355 0.020649585 0.031467277 10 1 -0.003397757 -0.002547434 -0.002512330 11 1 -0.000132380 -0.000336942 0.000099861 12 1 -0.000133296 0.000336746 0.000099898 13 6 0.001698031 0.000175585 0.000197788 14 1 0.000994931 -0.000183398 -0.000154869 15 1 -0.000540765 0.000328300 0.000872527 16 6 0.001691128 -0.000174930 0.000193415 17 1 0.000991805 0.000184378 -0.000154971 18 1 -0.000541079 -0.000329768 0.000869765 19 8 0.000610017 0.001811245 -0.002375091 20 8 0.000614214 -0.001811333 -0.002371867 21 6 0.003117973 -0.000000005 -0.001276174 22 1 0.000260967 0.000000132 -0.000190453 23 1 0.000044966 -0.000000144 -0.000053835 ------------------------------------------------------------------- Cartesian Forces: Max 0.037137141 RMS 0.012954481 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 = 0.000042845 at pt 35 Maximum DWI gradient std dev = 0.017093733 at pt 38 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.03139 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631090 -0.680533 1.464608 2 6 0 0.965833 -1.338591 0.222146 3 6 0 0.965359 1.338500 0.222703 4 6 0 0.630945 0.679750 1.464929 5 1 0 0.235575 -1.264865 2.288710 6 1 0 0.235380 1.263610 2.289339 7 6 0 -0.520897 -0.737141 -0.904663 8 1 0 -0.330250 -1.371517 -1.760602 9 6 0 -0.520967 0.737680 -0.904174 10 1 0 -0.330614 1.372529 -1.759863 11 1 0 0.871137 2.425476 0.188129 12 1 0 0.871687 -2.425531 0.186856 13 6 0 2.122217 0.772043 -0.577724 14 1 0 2.074621 1.154324 -1.615637 15 1 0 3.083713 1.142780 -0.170938 16 6 0 2.122632 -0.771434 -0.577821 17 1 0 2.075633 -1.153620 -1.615791 18 1 0 3.084179 -1.141689 -0.170695 19 8 0 -1.710838 -1.162057 -0.251439 20 8 0 -1.711090 1.161996 -0.250788 21 6 0 -2.361301 -0.000249 0.321906 22 1 0 -3.406787 -0.000269 -0.011993 23 1 0 -2.198895 -0.000553 1.407949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445269 0.000000 3 C 2.393859 2.677092 0.000000 4 C 1.360284 2.393817 1.445306 0.000000 5 H 1.084906 2.193034 3.402717 2.148596 0.000000 6 H 2.148595 3.402689 2.193048 1.084903 2.528475 7 C 2.635095 1.960053 2.790734 2.991536 3.323910 8 H 3.435639 2.369009 3.599486 3.941528 4.090045 9 C 2.991604 2.791070 1.959592 2.634939 3.844093 10 H 3.941720 3.599904 2.368813 3.435669 4.864912 11 H 3.366648 3.765412 1.091600 2.176113 4.293600 12 H 2.176133 1.091580 3.765368 3.366631 2.483863 13 C 2.916257 2.536098 1.516535 2.530779 3.990596 14 H 3.865021 3.289603 2.154966 3.435012 4.947575 15 H 3.466243 3.285899 2.163489 2.984381 4.467496 16 C 2.530706 1.516509 2.536128 2.916144 3.467198 17 H 3.435021 2.154967 3.289899 3.865127 4.317791 18 H 2.984045 2.163443 3.285651 3.465728 3.765421 19 O 2.943011 2.723971 3.693187 3.438331 3.201789 20 O 3.438503 3.693578 2.723733 2.943020 4.015994 21 C 3.274593 3.587608 3.587305 3.274513 3.494473 22 H 4.352880 4.578835 4.578541 4.352815 4.489904 23 H 2.911083 3.634829 3.634608 2.911023 2.881123 6 7 8 9 10 6 H 0.000000 7 C 3.844035 0.000000 8 H 4.864756 1.082317 0.000000 9 C 3.323731 1.474821 2.284415 0.000000 10 H 4.090018 2.284356 2.744046 1.082345 0.000000 11 H 2.483788 3.624100 4.433739 2.445350 2.519440 12 H 4.293610 2.445683 2.519561 3.624325 4.434016 13 C 3.467252 3.061139 3.465349 2.663488 2.788264 14 H 4.317822 3.289352 3.490601 2.723389 2.419415 15 H 3.765709 4.131061 4.528119 3.700737 3.772943 16 C 3.990455 2.663878 2.788495 3.061461 3.465865 17 H 4.947683 2.724174 2.420066 3.290249 3.491734 18 H 4.466866 3.701208 3.773453 4.131234 4.528527 19 O 4.015865 1.422398 2.056082 2.334707 3.256453 20 O 3.201767 2.334702 3.256524 1.422445 2.056051 21 C 3.494407 2.331217 3.215958 2.331232 3.215894 22 H 4.489865 3.109373 3.795134 3.109423 3.795058 23 H 2.881084 2.950664 3.925697 2.950652 3.925667 11 12 13 14 15 11 H 0.000000 12 H 4.851008 0.000000 13 C 2.210333 3.517511 0.000000 14 H 2.513518 4.184662 1.107099 0.000000 15 H 2.582582 4.213540 1.107879 1.762258 0.000000 16 C 3.517549 2.210347 1.543477 2.188130 2.180239 17 H 4.185077 2.513320 2.188134 2.307945 2.894353 18 H 4.213191 2.582869 2.180233 2.894606 2.284469 19 O 4.441870 2.908248 4.305754 4.642883 5.320383 20 O 2.908079 4.442141 3.866935 4.024236 4.795506 21 C 4.043600 4.043816 4.637640 4.976396 5.585481 22 H 4.921882 4.922070 5.611274 5.826714 6.592299 23 H 4.098619 4.098789 4.817864 5.360854 5.630812 16 17 18 19 20 16 C 0.000000 17 H 1.107094 0.000000 18 H 1.107886 1.762274 0.000000 19 O 3.867119 4.024785 4.795740 0.000000 20 O 4.306103 4.643768 5.320525 2.324053 0.000000 21 C 4.637876 4.977079 5.585588 1.449698 1.449679 22 H 5.611536 5.827462 6.592470 2.069620 2.069607 23 H 4.818002 5.361358 5.630736 2.083473 2.083479 21 22 23 21 C 0.000000 22 H 1.097510 0.000000 23 H 1.098119 1.864199 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9703812 1.0958451 1.0060233 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.8657738786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.000035 0.000000 -0.000068 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337478843223E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003694767 0.008191226 0.007533731 2 6 -0.041781192 0.012414949 -0.038583416 3 6 -0.041782308 -0.012397104 -0.038589389 4 6 -0.003694825 -0.008191855 0.007526119 5 1 0.003507345 -0.000867560 0.001083905 6 1 0.003505856 0.000868242 0.001083110 7 6 0.040514252 -0.020864154 0.034762278 8 1 -0.003349839 0.002866641 -0.002289132 9 6 0.040506789 0.020846105 0.034770072 10 1 -0.003348424 -0.002866582 -0.002289324 11 1 -0.000295432 -0.000444855 -0.000036339 12 1 -0.000296650 0.000444794 -0.000036447 13 6 0.001246059 0.000098765 0.000051834 14 1 0.001212405 -0.000200787 -0.000166777 15 1 -0.000763279 0.000422610 0.001144089 16 6 0.001238464 -0.000097926 0.000047597 17 1 0.001209222 0.000201792 -0.000166745 18 1 -0.000763745 -0.000424272 0.001141329 19 8 0.001300423 0.002097478 -0.002608269 20 8 0.001305401 -0.002097466 -0.002605330 21 6 0.003842675 -0.000000053 -0.001484047 22 1 0.000320280 0.000000151 -0.000225936 23 1 0.000061290 -0.000000137 -0.000062911 ------------------------------------------------------------------- Cartesian Forces: Max 0.041782308 RMS 0.014118046 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 = 0.000034156 at pt 35 Maximum DWI gradient std dev = 0.012932403 at pt 38 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.28923 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.629940 -0.678122 1.466864 2 6 0 0.952061 -1.334468 0.209657 3 6 0 0.951588 1.334383 0.210213 4 6 0 0.629794 0.677338 1.467182 5 1 0 0.249392 -1.268456 2.293097 6 1 0 0.249191 1.267203 2.293723 7 6 0 -0.507694 -0.743628 -0.893224 8 1 0 -0.342233 -1.360915 -1.769380 9 6 0 -0.507766 0.744160 -0.892733 10 1 0 -0.342592 1.361927 -1.768640 11 1 0 0.869621 2.423742 0.187645 12 1 0 0.870165 -2.423797 0.186371 13 6 0 2.122502 0.772055 -0.577730 14 1 0 2.079584 1.153576 -1.616301 15 1 0 3.080437 1.144557 -0.166057 16 6 0 2.122916 -0.771446 -0.577829 17 1 0 2.080584 -1.152868 -1.616455 18 1 0 3.080901 -1.143474 -0.165825 19 8 0 -1.710435 -1.161528 -0.252075 20 8 0 -1.710684 1.161467 -0.251423 21 6 0 -2.359979 -0.000249 0.321409 22 1 0 -3.405449 -0.000268 -0.012909 23 1 0 -2.198626 -0.000553 1.407696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454346 0.000000 3 C 2.394328 2.668852 0.000000 4 C 1.355460 2.394283 1.454384 0.000000 5 H 1.084423 2.199733 3.406796 2.147780 0.000000 6 H 2.147779 3.406765 2.199747 1.084421 2.535659 7 C 2.620785 1.922582 2.768611 2.980695 3.316816 8 H 3.447404 2.364843 3.585720 3.946473 4.106372 9 C 2.980765 2.768945 1.922126 2.620632 3.843622 10 H 3.946657 3.586130 2.364639 3.447426 4.875148 11 H 3.363837 3.759178 1.092671 2.178223 4.295339 12 H 2.178245 1.092651 3.759137 3.363821 2.481626 13 C 2.917382 2.535222 1.519246 2.533538 3.989220 14 H 3.868138 3.285696 2.154349 3.440431 4.949671 15 H 3.463167 3.288877 2.170165 2.981848 4.459248 16 C 2.533466 1.519220 2.535258 2.917269 3.464004 17 H 3.440437 2.154351 3.285996 3.868238 4.318706 18 H 2.981515 2.170121 3.288640 3.462657 3.752248 19 O 2.943771 2.707765 3.678267 3.437142 3.214072 20 O 3.437313 3.678655 2.707527 2.943778 4.027532 21 C 3.272796 3.572427 3.572126 3.272715 3.507809 22 H 4.351274 4.562623 4.562330 4.351208 4.503758 23 H 2.909190 3.625115 3.624896 2.909130 2.895567 6 7 8 9 10 6 H 0.000000 7 C 3.843559 0.000000 8 H 4.874996 1.084467 0.000000 9 C 3.316633 1.487788 2.286318 0.000000 10 H 4.106333 2.286257 2.722842 1.084496 0.000000 11 H 2.481547 3.619047 4.429691 2.425986 2.534554 12 H 4.295348 2.426312 2.534677 3.619270 4.429960 13 C 3.464060 3.052010 3.470520 2.649211 2.800519 14 H 4.318743 3.288804 3.494467 2.717638 2.435889 15 H 3.752535 4.119308 4.534612 3.682877 3.785849 16 C 3.989078 2.649595 2.800754 3.052329 3.471028 17 H 4.949771 2.718404 2.436537 3.289688 3.495588 18 H 4.458623 3.683340 3.786359 4.119477 4.535014 19 O 4.027400 1.425587 2.052789 2.342755 3.246350 20 O 3.214041 2.342751 3.246423 1.425635 2.052756 21 C 3.507737 2.336430 3.208443 2.336445 3.208376 22 H 4.503713 3.118417 3.784157 3.118466 3.784080 23 H 2.895523 2.950534 3.923084 2.950522 3.923051 11 12 13 14 15 11 H 0.000000 12 H 4.847539 0.000000 13 C 2.209883 3.516485 0.000000 14 H 2.516258 4.184486 1.107263 0.000000 15 H 2.578590 4.212203 1.107191 1.762100 0.000000 16 C 3.516521 2.209898 1.543501 2.187696 2.181163 17 H 4.184895 2.516059 2.187701 2.306445 2.895086 18 H 4.211856 2.578880 2.181157 2.895333 2.288031 19 O 4.438941 2.906038 4.305369 4.645973 5.317695 20 O 2.905872 4.439208 3.866709 4.028535 4.791912 21 C 4.040289 4.040501 4.636544 4.979534 5.580890 22 H 4.918564 4.918748 5.610148 5.829907 6.587929 23 H 4.096324 4.096489 4.817779 5.364668 5.626410 16 17 18 19 20 16 C 0.000000 17 H 1.107257 0.000000 18 H 1.107198 1.762115 0.000000 19 O 3.866892 4.029073 4.792146 0.000000 20 O 4.305715 4.646846 5.317835 2.322995 0.000000 21 C 4.636778 4.980205 5.580997 1.448917 1.448898 22 H 5.610407 5.830644 6.588099 2.068526 2.068513 23 H 4.817915 5.365162 5.626335 2.083515 2.083520 21 22 23 21 C 0.000000 22 H 1.097624 0.000000 23 H 1.098205 1.864013 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9744822 1.0992411 1.0086320 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0749184235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.000065 0.000000 -0.000023 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.429823443853E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003508814 0.006566907 0.006480091 2 6 -0.044755326 0.013549209 -0.039520751 3 6 -0.044751164 -0.013529037 -0.039523314 4 6 -0.003510124 -0.006566599 0.006472557 5 1 0.003821888 -0.000943448 0.001069828 6 1 0.003820255 0.000944243 0.001069017 7 6 0.042429448 -0.020013178 0.036655525 8 1 -0.003066971 0.003048283 -0.001909680 9 6 0.042417237 0.019991500 0.036659485 10 1 -0.003065063 -0.003048104 -0.001909727 11 1 -0.000487616 -0.000547602 -0.000201843 12 1 -0.000489035 0.000547725 -0.000202039 13 6 0.000559766 0.000012662 -0.000102232 14 1 0.001399665 -0.000197486 -0.000161810 15 1 -0.000992087 0.000500550 0.001409519 16 6 0.000551482 -0.000011646 -0.000106389 17 1 0.001396460 0.000198544 -0.000161676 18 1 -0.000992729 -0.000502407 0.001406766 19 8 0.002135372 0.002314952 -0.002729055 20 8 0.002140989 -0.002314959 -0.002726485 21 6 0.004491098 -0.000000147 -0.001642241 22 1 0.000375535 0.000000159 -0.000255413 23 1 0.000079734 -0.000000121 -0.000070133 ------------------------------------------------------------------- Cartesian Forces: Max 0.044755326 RMS 0.014707945 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 = 0.000024884 at pt 35 Maximum DWI gradient std dev = 0.009536797 at pt 29 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 1.54707 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628895 -0.676277 1.468693 2 6 0 0.937912 -1.330159 0.197376 3 6 0 0.937441 1.330081 0.197931 4 6 0 0.628748 0.675494 1.469009 5 1 0 0.263842 -1.272182 2.297235 6 1 0 0.263634 1.270932 2.297858 7 6 0 -0.494429 -0.749600 -0.881662 8 1 0 -0.352648 -1.349981 -1.776237 9 6 0 -0.494506 0.750125 -0.881171 10 1 0 -0.353000 1.350993 -1.775497 11 1 0 0.867414 2.421669 0.186555 12 1 0 0.867953 -2.421723 0.185280 13 6 0 2.122544 0.772041 -0.577781 14 1 0 2.085058 1.152895 -1.616918 15 1 0 3.076424 1.146544 -0.160343 16 6 0 2.122954 -0.771431 -0.577881 17 1 0 2.086046 -1.152183 -1.617071 18 1 0 3.076885 -1.145468 -0.160121 19 8 0 -1.709836 -1.160970 -0.252713 20 8 0 -1.710084 1.160909 -0.252061 21 6 0 -2.358499 -0.000249 0.320882 22 1 0 -3.403951 -0.000268 -0.013903 23 1 0 -2.198292 -0.000554 1.407428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462635 0.000000 3 C 2.394892 2.660240 0.000000 4 C 1.351771 2.394844 1.462674 0.000000 5 H 1.083905 2.206160 3.410658 2.147687 0.000000 6 H 2.147685 3.410623 2.206174 1.083902 2.543115 7 C 2.606032 1.884933 2.746060 2.969525 3.309601 8 H 3.456425 2.358196 3.569931 3.949344 4.120594 9 C 2.969598 2.746392 1.884485 2.605881 3.842797 10 H 3.949520 3.570330 2.357985 3.456436 4.883512 11 H 3.361255 3.752506 1.093891 2.179628 4.296954 12 H 2.179651 1.093870 3.752469 3.361240 2.479264 13 C 2.918333 2.534456 1.522369 2.535764 3.987398 14 H 3.871340 3.282250 2.154553 3.445533 4.951609 15 H 3.459311 3.291695 2.176533 2.977884 4.449781 16 C 2.535692 1.522342 2.534498 2.918220 3.460253 17 H 3.445535 2.154554 3.282554 3.871435 4.319331 18 H 2.977554 2.176492 3.291468 3.458806 3.737361 19 O 2.944117 2.691055 3.662853 3.435972 3.226454 20 O 3.436142 3.663237 2.690818 2.944121 4.039212 21 C 3.270933 3.556718 3.556419 3.270852 3.521428 22 H 4.349589 4.545880 4.545589 4.349522 4.517945 23 H 2.907462 3.614948 3.614732 2.907402 2.910480 6 7 8 9 10 6 H 0.000000 7 C 3.842728 0.000000 8 H 4.883363 1.086657 0.000000 9 C 3.309417 1.499726 2.287294 0.000000 10 H 4.120542 2.287233 2.700974 1.086686 0.000000 11 H 2.479182 3.612846 4.423398 2.406018 2.546646 12 H 4.296963 2.406334 2.546772 3.613064 4.423659 13 C 3.460309 3.042414 3.473593 2.634669 2.810342 14 H 4.319373 3.288441 3.497454 2.712508 2.451227 15 H 3.737648 4.106903 4.538974 3.664462 3.796244 16 C 3.987254 2.635044 2.810584 3.042732 3.474092 17 H 4.951700 2.713254 2.451874 3.289312 3.498561 18 H 4.449160 3.664917 3.796755 4.107070 4.539368 19 O 4.039077 1.428991 2.049100 2.350376 3.235712 20 O 3.226415 2.350375 3.235787 1.429039 2.049065 21 C 3.521351 2.341452 3.200488 2.341465 3.200420 22 H 4.517894 3.127271 3.773327 3.127316 3.773251 23 H 2.910433 2.950280 3.919576 2.950269 3.919540 11 12 13 14 15 11 H 0.000000 12 H 4.843392 0.000000 13 C 2.209261 3.515166 0.000000 14 H 2.518921 4.184156 1.107366 0.000000 15 H 2.574103 4.210621 1.106523 1.761947 0.000000 16 C 3.515201 2.209277 1.543473 2.187251 2.182217 17 H 4.184561 2.518720 2.187257 2.305078 2.896040 18 H 4.210275 2.574395 2.182211 2.896282 2.292012 19 O 4.435141 2.902814 4.304572 4.649328 5.314267 20 O 2.902653 4.435403 3.866051 4.033114 4.787408 21 C 4.036118 4.036324 4.635059 4.982972 5.575401 22 H 4.914317 4.914497 5.608615 5.833409 6.582695 23 H 4.093439 4.093600 4.817424 5.368817 5.621064 16 17 18 19 20 16 C 0.000000 17 H 1.107361 0.000000 18 H 1.106530 1.761962 0.000000 19 O 3.866233 4.033642 4.787641 0.000000 20 O 4.304914 4.650188 5.314405 2.321879 0.000000 21 C 4.635291 4.983632 5.575507 1.448118 1.448100 22 H 5.608872 5.834134 6.582863 2.067434 2.067422 23 H 4.817559 5.369300 5.620989 2.083560 2.083566 21 22 23 21 C 0.000000 22 H 1.097748 0.000000 23 H 1.098293 1.863812 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9790118 1.1028908 1.0114013 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3163806131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.000097 0.000000 0.000020 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524399259215E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003225615 0.005074945 0.005235495 2 6 -0.046324646 0.014204163 -0.039276133 3 6 -0.046313893 -0.014181710 -0.039274266 4 6 -0.003227901 -0.005073599 0.005228388 5 1 0.004040717 -0.000984347 0.001003705 6 1 0.004038966 0.000985248 0.001002926 7 6 0.042934870 -0.018569166 0.037421613 8 1 -0.002642657 0.003114533 -0.001468364 9 6 0.042917417 0.018543978 0.037420940 10 1 -0.002640519 -0.003114283 -0.001468577 11 1 -0.000688353 -0.000629394 -0.000373177 12 1 -0.000689919 0.000629735 -0.000373443 13 6 -0.000270849 -0.000069071 -0.000232027 14 1 0.001551507 -0.000175783 -0.000141023 15 1 -0.001213603 0.000556761 0.001655272 16 6 -0.000279942 0.000070266 -0.000236186 17 1 0.001548329 0.000176913 -0.000140828 18 1 -0.001214455 -0.000558816 0.001652561 19 8 0.003053283 0.002470411 -0.002763722 20 8 0.003059288 -0.002470561 -0.002761572 21 6 0.005061732 -0.000000279 -0.001755657 22 1 0.000426128 0.000000152 -0.000280023 23 1 0.000100118 -0.000000095 -0.000075901 ------------------------------------------------------------------- Cartesian Forces: Max 0.046324646 RMS 0.014864760 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 = 0.000018889 at pt 35 Maximum DWI gradient std dev = 0.007133365 at pt 29 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 1.80492 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627948 -0.674865 1.470122 2 6 0 0.923443 -1.325709 0.185300 3 6 0 0.922976 1.325638 0.185857 4 6 0 0.627800 0.674082 1.470437 5 1 0 0.278953 -1.276019 2.301079 6 1 0 0.278739 1.274772 2.301698 7 6 0 -0.481167 -0.755086 -0.870006 8 1 0 -0.361399 -1.338849 -1.781311 9 6 0 -0.481250 0.755603 -0.869516 10 1 0 -0.361744 1.339861 -1.780571 11 1 0 0.864476 2.419305 0.184855 12 1 0 0.865009 -2.419358 0.183578 13 6 0 2.122314 0.772004 -0.577866 14 1 0 2.091030 1.152325 -1.617447 15 1 0 3.071635 1.148702 -0.153760 16 6 0 2.122721 -0.771394 -0.577968 17 1 0 2.092006 -1.151608 -1.617599 18 1 0 3.072092 -1.147634 -0.153548 19 8 0 -1.709018 -1.160383 -0.253352 20 8 0 -1.709265 1.160322 -0.252699 21 6 0 -2.356852 -0.000249 0.320325 22 1 0 -3.402274 -0.000267 -0.014982 23 1 0 -2.197878 -0.000554 1.407141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470266 0.000000 3 C 2.395494 2.651347 0.000000 4 C 1.348947 2.395443 1.470305 0.000000 5 H 1.083361 2.212319 3.414315 2.148152 0.000000 6 H 2.148150 3.414276 2.212332 1.083359 2.550791 7 C 2.590902 1.847217 2.723210 2.958040 3.302262 8 H 3.462875 2.349160 3.552304 3.950224 4.132784 9 C 2.958118 2.723538 1.846782 2.590756 3.841622 10 H 3.950395 3.552692 2.348946 3.462876 4.890111 11 H 3.358831 3.745479 1.095231 2.180491 4.298449 12 H 2.180516 1.095210 3.745445 3.358816 2.476791 13 C 2.919044 2.533794 1.525843 2.537460 3.985060 14 H 3.874573 3.279300 2.155526 3.450331 4.953314 15 H 3.454562 3.294299 2.182518 2.972475 4.438984 16 C 2.537388 1.525815 2.533843 2.918930 3.455870 17 H 3.450329 2.155527 3.279609 3.874662 4.319568 18 H 2.972147 2.182481 3.294082 3.454061 3.720659 19 O 2.944062 2.673873 3.646998 3.434739 3.238907 20 O 3.434907 3.647375 2.673640 2.944062 4.050994 21 C 3.268970 3.540538 3.540244 3.268888 3.535313 22 H 4.347793 4.528657 4.528371 4.347725 4.532451 23 H 2.905848 3.604382 3.604171 2.905787 2.925855 6 7 8 9 10 6 H 0.000000 7 C 3.841547 0.000000 8 H 4.889965 1.088853 0.000000 9 C 3.302077 1.510689 2.287458 0.000000 10 H 4.132720 2.287399 2.678710 1.088881 0.000000 11 H 2.476706 3.605585 4.415009 2.385494 2.555721 12 H 4.298457 2.385797 2.555849 3.605800 4.415261 13 C 3.455927 3.032402 3.474595 2.619900 2.817712 14 H 4.319617 3.288325 3.499601 2.708028 2.465335 15 H 3.720946 4.093876 4.541207 3.645522 3.804096 16 C 3.984914 2.620264 2.817960 3.032719 3.475085 17 H 4.953397 2.708753 2.465981 3.289184 3.500695 18 H 4.438367 3.645964 3.804608 4.094040 4.541593 19 O 4.050856 1.432532 2.045137 2.357556 3.224712 20 O 3.238859 2.357558 3.224787 1.432578 2.045102 21 C 3.535231 2.346244 3.192265 2.346256 3.192197 22 H 4.532393 3.135871 3.762797 3.135912 3.762722 23 H 2.925802 2.949884 3.915343 2.949873 3.915305 11 12 13 14 15 11 H 0.000000 12 H 4.838663 0.000000 13 C 2.208507 3.513602 0.000000 14 H 2.521501 4.183746 1.107407 0.000000 15 H 2.569172 4.208806 1.105884 1.761811 0.000000 16 C 3.513636 2.208524 1.543398 2.186827 2.183383 17 H 4.184148 2.521299 2.186834 2.303933 2.897227 18 H 4.208461 2.569466 2.183377 2.897463 2.296336 19 O 4.430470 2.898541 4.303316 4.652928 5.310032 20 O 2.898385 4.430726 3.864909 4.037926 4.781939 21 C 4.031073 4.031274 4.633147 4.986687 5.568961 22 H 4.909116 4.909290 5.606631 5.837187 6.576541 23 H 4.089952 4.090109 4.816758 5.373266 5.614710 16 17 18 19 20 16 C 0.000000 17 H 1.107402 0.000000 18 H 1.105891 1.761826 0.000000 19 O 3.865089 4.038444 4.782169 0.000000 20 O 4.303655 4.653777 5.310167 2.320705 0.000000 21 C 4.633375 4.987335 5.569065 1.447309 1.447291 22 H 5.606885 5.837901 6.576707 2.066350 2.066339 23 H 4.816890 5.373740 5.614635 2.083608 2.083614 21 22 23 21 C 0.000000 22 H 1.097879 0.000000 23 H 1.098381 1.863600 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9839527 1.1067981 1.0143381 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5903856368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.000130 0.000000 0.000060 Rot= 1.000000 0.000000 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618779001971E-01 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002886129 0.003825446 0.003949538 2 6 -0.046640448 0.014387545 -0.038105570 3 6 -0.046622149 -0.014362805 -0.038098503 4 6 -0.002889055 -0.003823041 0.003943180 5 1 0.004179447 -0.000995649 0.000900849 6 1 0.004177600 0.000996639 0.000900148 7 6 0.042242046 -0.016785292 0.037216752 8 1 -0.002147503 0.003084607 -0.001033331 9 6 0.042219121 0.016756872 0.037210775 10 1 -0.002145383 -0.003084443 -0.001033799 11 1 -0.000881785 -0.000683563 -0.000533074 12 1 -0.000883472 0.000684151 -0.000533414 13 6 -0.001178961 -0.000139071 -0.000320086 14 1 0.001664897 -0.000139154 -0.000106074 15 1 -0.001418378 0.000589104 0.001871733 16 6 -0.001189042 0.000140453 -0.000324347 17 1 0.001661798 0.000140370 -0.000105852 18 1 -0.001419485 -0.000591356 0.001869114 19 8 0.004001453 0.002566682 -0.002729972 20 8 0.004007574 -0.002567117 -0.002728284 21 6 0.005553892 -0.000000445 -0.001828776 22 1 0.000471760 0.000000129 -0.000300528 23 1 0.000122202 -0.000000063 -0.000080479 ------------------------------------------------------------------- Cartesian Forces: Max 0.046640448 RMS 0.014659897 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 = 0.000015564 at pt 35 Maximum DWI gradient std dev = 0.005533389 at pt 29 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.06278 # 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 6 0 0.627094 -0.673781 1.471177 2 6 0 0.908701 -1.321165 0.173432 3 6 0 0.908242 1.321102 0.173992 4 6 0 0.626946 0.673000 1.471489 5 1 0 0.294811 -1.279958 2.304602 6 1 0 0.294589 1.278715 2.305219 7 6 0 -0.467967 -0.760112 -0.858284 8 1 0 -0.368484 -1.327596 -1.784806 9 6 0 -0.468059 0.760619 -0.857796 10 1 0 -0.368821 1.328608 -1.784068 11 1 0 0.860771 2.416703 0.182553 12 1 0 0.861297 -2.416753 0.181276 13 6 0 2.121782 0.771946 -0.577973 14 1 0 2.097502 1.151905 -1.617848 15 1 0 3.066021 1.150995 -0.146255 16 6 0 2.122186 -0.771335 -0.578075 17 1 0 2.098467 -1.151184 -1.617998 18 1 0 3.066473 -1.149936 -0.146053 19 8 0 -1.707955 -1.159767 -0.253991 20 8 0 -1.708201 1.159706 -0.253338 21 6 0 -2.355021 -0.000250 0.319738 22 1 0 -3.400395 -0.000267 -0.016157 23 1 0 -2.197367 -0.000554 1.406833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477345 0.000000 3 C 2.396099 2.642266 0.000000 4 C 1.346781 2.396045 1.477384 0.000000 5 H 1.082802 2.218208 3.417793 2.149055 0.000000 6 H 2.149052 3.417751 2.218219 1.082800 2.558673 7 C 2.575461 1.809540 2.700185 2.946267 3.294832 8 H 3.466998 2.337935 3.533061 3.949269 4.143126 9 C 2.946351 2.700505 1.809125 2.575322 3.840142 10 H 3.949434 3.533435 2.337722 3.466991 4.895125 11 H 3.356524 3.738186 1.096663 2.180947 4.299850 12 H 2.180974 1.096642 3.738157 3.356508 2.474212 13 C 2.919458 2.533236 1.529609 2.538626 3.982132 14 H 3.877796 3.276889 2.157234 3.454836 4.954722 15 H 3.448806 3.296635 2.188038 2.965580 4.426720 16 C 2.538553 1.529582 2.533290 2.919343 3.450772 17 H 3.454831 2.157234 3.277203 3.877880 4.319323 18 H 2.965253 2.188006 3.296425 3.448309 3.701990 19 O 2.943610 2.656244 3.630753 3.433377 3.251449 20 O 3.433545 3.631119 2.656018 2.943607 4.062890 21 C 3.266874 3.523934 3.523648 3.266791 3.549500 22 H 4.345855 4.510990 4.510712 4.345786 4.547316 23 H 2.904299 3.593459 3.593254 2.904238 2.941736 6 7 8 9 10 6 H 0.000000 7 C 3.840060 0.000000 8 H 4.894980 1.091045 0.000000 9 C 3.294650 1.520732 2.286899 0.000000 10 H 4.143051 2.286844 2.656203 1.091072 0.000000 11 H 2.474124 3.597366 4.404696 2.364473 2.561923 12 H 4.299857 2.364760 2.562051 3.597576 4.404939 13 C 3.450832 3.022016 3.473607 2.604939 2.822701 14 H 4.319378 3.288523 3.500984 2.704235 2.478225 15 H 3.702280 4.080244 4.541375 3.626074 3.809477 16 C 3.981985 2.605291 2.822953 3.022334 3.474089 17 H 4.954797 2.704938 2.478869 3.289370 3.502064 18 H 4.426106 3.626501 3.809988 4.080407 4.541753 19 O 4.062749 1.436128 2.041016 2.364277 3.213475 20 O 3.251392 2.364284 3.213550 1.436172 2.040981 21 C 3.549411 2.350766 3.183911 2.350773 3.183843 22 H 4.547251 3.144149 3.752654 3.144185 3.752581 23 H 2.941678 2.949323 3.910552 2.949311 3.910512 11 12 13 14 15 11 H 0.000000 12 H 4.833456 0.000000 13 C 2.207663 3.511848 0.000000 14 H 2.524017 4.183344 1.107383 0.000000 15 H 2.563837 4.206770 1.105281 1.761708 0.000000 16 C 3.511882 2.207681 1.543281 2.186456 2.184639 17 H 4.183742 2.523815 2.186464 2.303089 2.898658 18 H 4.206426 2.564132 2.184634 2.898889 2.300931 19 O 4.424937 2.893187 4.301554 4.656763 5.304911 20 O 2.893037 4.425186 3.863226 4.042935 4.775431 21 C 4.025146 4.025341 4.630760 4.990658 5.561494 22 H 4.902935 4.903102 5.604141 5.841215 6.569389 23 H 4.085854 4.086005 4.815730 5.377988 5.607264 16 17 18 19 20 16 C 0.000000 17 H 1.107379 0.000000 18 H 1.105287 1.761721 0.000000 19 O 3.863404 4.043444 4.775659 0.000000 20 O 4.301888 4.657599 5.305042 2.319472 0.000000 21 C 4.630986 4.991295 5.561596 1.446492 1.446475 22 H 5.604392 5.841917 6.569551 2.065274 2.065263 23 H 4.815860 5.378451 5.607187 2.083659 2.083664 21 22 23 21 C 0.000000 22 H 1.098013 0.000000 23 H 1.098467 1.863378 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9892751 1.1109689 1.0174501 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.8968174342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.000163 0.000000 0.000097 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710865591581E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002507280 0.002834504 0.002709707 2 6 -0.045768519 0.014096108 -0.036127838 3 6 -0.045742102 -0.014069120 -0.036115076 4 6 -0.002510484 -0.002831060 0.002704400 5 1 0.004245940 -0.000979877 0.000771682 6 1 0.004244024 0.000980934 0.000771121 7 6 0.040457107 -0.014791484 0.036097742 8 1 -0.001633108 0.002977664 -0.000641451 9 6 0.040428765 0.014760171 0.036086183 10 1 -0.001631206 -0.002977670 -0.000642332 11 1 -0.001055497 -0.000703834 -0.000669500 12 1 -0.001057302 0.000704686 -0.000669931 13 6 -0.002111355 -0.000193110 -0.000355500 14 1 0.001736793 -0.000091101 -0.000058199 15 1 -0.001598501 0.000596179 0.002050522 16 6 -0.002122644 0.000194701 -0.000359979 17 1 0.001733826 0.000092408 -0.000057981 18 1 -0.001599921 -0.000598626 0.002048055 19 8 0.004931551 0.002602951 -0.002638549 20 8 0.004937512 -0.002603828 -0.002637375 21 6 0.005965031 -0.000000663 -0.001864628 22 1 0.000511704 0.000000091 -0.000317092 23 1 0.000145666 -0.000000024 -0.000083982 ------------------------------------------------------------------- Cartesian Forces: Max 0.045768519 RMS 0.014122688 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 = 0.000014000 at pt 47 Maximum DWI gradient std dev = 0.004594933 at pt 29 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.32063 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626334 -0.672943 1.471877 2 6 0 0.893728 -1.316577 0.161779 3 6 0 0.893279 1.316523 0.162344 4 6 0 0.626185 0.672163 1.472188 5 1 0 0.311545 -1.284001 2.307789 6 1 0 0.311316 1.282761 2.308404 7 6 0 -0.454893 -0.764699 -0.846526 8 1 0 -0.373932 -1.316251 -1.786931 9 6 0 -0.454995 0.765196 -0.846044 10 1 0 -0.374263 1.317262 -1.786196 11 1 0 0.856257 2.413926 0.179666 12 1 0 0.856776 -2.413972 0.178386 13 6 0 2.120914 0.771870 -0.578086 14 1 0 2.104489 1.151678 -1.618074 15 1 0 3.059510 1.153386 -0.137751 16 6 0 2.121314 -0.771259 -0.578190 17 1 0 2.105442 -1.150951 -1.618224 18 1 0 3.059956 -1.152337 -0.137558 19 8 0 -1.706616 -1.159120 -0.254631 20 8 0 -1.706860 1.159059 -0.253978 21 6 0 -2.352980 -0.000250 0.319117 22 1 0 -3.398280 -0.000266 -0.017448 23 1 0 -2.196735 -0.000554 1.406499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483955 0.000000 3 C 2.396688 2.633100 0.000000 4 C 1.345107 2.396631 1.483992 0.000000 5 H 1.082235 2.223816 3.421122 2.150304 0.000000 6 H 2.150301 3.421076 2.223824 1.082233 2.566763 7 C 2.559779 1.772012 2.677101 2.934236 3.287371 8 H 3.469036 2.324743 3.512406 3.946630 4.151825 9 C 2.934327 2.677412 1.771623 2.559649 3.838418 10 H 3.946791 3.512764 2.324536 3.469022 4.898736 11 H 3.354316 3.730733 1.098164 2.181120 4.301196 12 H 2.181147 1.098143 3.730708 3.354300 2.471531 13 C 2.919521 2.532783 1.533614 2.539248 3.978529 14 H 3.880977 3.275072 2.159651 3.459051 4.955762 15 H 3.441908 3.298643 2.192996 2.957119 4.412803 16 C 2.539174 1.533588 2.532843 2.919405 3.444857 17 H 3.459043 2.159650 3.275391 3.881056 4.318489 18 H 2.956791 2.192970 3.298439 3.441413 3.681143 19 O 2.942763 2.638177 3.614157 3.431831 3.264133 20 O 3.431997 3.614510 2.637961 2.942756 4.074942 21 C 3.264611 3.506934 3.506660 3.264527 3.564061 22 H 4.343743 4.492898 4.492631 4.343673 4.562620 23 H 2.902775 3.582207 3.582010 2.902713 2.958214 6 7 8 9 10 6 H 0.000000 7 C 3.838327 0.000000 8 H 4.898591 1.093218 0.000000 9 C 3.287194 1.529895 2.285664 0.000000 10 H 4.151741 2.285617 2.633514 1.093244 0.000000 11 H 2.471440 3.588292 4.392618 2.343026 2.565436 12 H 4.301202 2.343293 2.565561 3.588496 4.392852 13 C 3.444920 3.011293 3.470708 2.589817 2.825401 14 H 4.318550 3.289107 3.501679 2.701177 2.489958 15 H 3.681437 4.066011 4.539541 3.606122 3.812482 16 C 3.978380 2.590153 2.825655 3.011612 3.471182 17 H 4.955829 2.701855 2.490599 3.289942 3.502746 18 H 4.412193 3.606530 3.812989 4.066173 4.539910 19 O 4.074799 1.439693 2.036830 2.370509 3.202082 20 O 3.264068 2.370523 3.202156 1.439734 2.036795 21 C 3.563966 2.354961 3.175520 2.354964 3.175453 22 H 4.562549 3.152024 3.742936 3.152052 3.742864 23 H 2.958150 2.948568 3.905338 2.948555 3.905297 11 12 13 14 15 11 H 0.000000 12 H 4.827898 0.000000 13 C 2.206783 3.509968 0.000000 14 H 2.526503 4.183050 1.107294 0.000000 15 H 2.558131 4.204524 1.104723 1.761654 0.000000 16 C 3.510002 2.206801 1.543128 2.186167 2.185968 17 H 4.183445 2.526300 2.186176 2.302629 2.900348 18 H 4.204182 2.558426 2.185963 2.900574 2.305723 19 O 4.418551 2.886716 4.299224 4.660824 5.298802 20 O 2.886573 4.418791 3.860934 4.048109 4.767790 21 C 4.018320 4.018506 4.627836 4.994865 5.552896 22 H 4.895740 4.895899 5.601072 5.845464 6.561131 23 H 4.081127 4.081271 4.814281 5.382955 5.598607 16 17 18 19 20 16 C 0.000000 17 H 1.107289 0.000000 18 H 1.104729 1.761667 0.000000 19 O 3.861110 4.048609 4.768013 0.000000 20 O 4.299553 4.661647 5.298927 2.318180 0.000000 21 C 4.628058 4.995491 5.552993 1.445668 1.445651 22 H 5.601320 5.846154 6.561288 2.064202 2.064192 23 H 4.814408 5.383408 5.598527 2.083710 2.083715 21 22 23 21 C 0.000000 22 H 1.098148 0.000000 23 H 1.098550 1.863152 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949449 1.1154161 1.0207490 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.2358737002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.000197 0.000000 0.000131 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.798665717482E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002092108 0.002063036 0.001567197 2 6 -0.043712199 0.013315620 -0.033375321 3 6 -0.043677649 -0.013286600 -0.033356770 4 6 -0.002095220 -0.002058582 0.001563268 5 1 0.004242481 -0.000938165 0.000624592 6 1 0.004240530 0.000939251 0.000624221 7 6 0.037614585 -0.012641514 0.034062628 8 1 -0.001137815 0.002806520 -0.000319646 9 6 0.037581359 0.012607920 0.034045510 10 1 -0.001136290 -0.002806825 -0.000320960 11 1 -0.001199089 -0.000686382 -0.000773412 12 1 -0.001201010 0.000687509 -0.000773954 13 6 -0.003022991 -0.000228005 -0.000330117 14 1 0.001764183 -0.000035159 0.000001333 15 1 -0.001746347 0.000576984 0.002183553 16 6 -0.003035716 0.000229832 -0.000334932 17 1 0.001761394 0.000036557 0.000001512 18 1 -0.001748134 -0.000579621 0.002181303 19 8 0.005795446 0.002575142 -0.002495321 20 8 0.005800971 -0.002576640 -0.002494715 21 6 0.006288401 -0.000000933 -0.001864248 22 1 0.000544962 0.000000038 -0.000329317 23 1 0.000170257 0.000000016 -0.000086402 ------------------------------------------------------------------- Cartesian Forces: Max 0.043712199 RMS 0.013256735 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 = 0.000013577 at pt 47 Maximum DWI gradient std dev = 0.004254203 at pt 39 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.57849 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625676 -0.672291 1.472236 2 6 0 0.878553 -1.312006 0.150358 3 6 0 0.878117 1.311964 0.150931 4 6 0 0.625525 0.671513 1.472546 5 1 0 0.329384 -1.288165 2.310638 6 1 0 0.329147 1.286929 2.311251 7 6 0 -0.442017 -0.768852 -0.834774 8 1 0 -0.377819 -1.304782 -1.787922 9 6 0 -0.442131 0.769336 -0.834298 10 1 0 -0.378144 1.305790 -1.787193 11 1 0 0.850864 2.411043 0.176197 12 1 0 0.851374 -2.411084 0.174915 13 6 0 2.119658 0.771778 -0.578185 14 1 0 2.112037 1.151689 -1.618068 15 1 0 3.051986 1.155837 -0.128111 16 6 0 2.120053 -0.771167 -0.578291 17 1 0 2.112978 -1.150956 -1.618217 18 1 0 3.052423 -1.154799 -0.127927 19 8 0 -1.704955 -1.158443 -0.255275 20 8 0 -1.705197 1.158381 -0.254622 21 6 0 -2.350685 -0.000250 0.318456 22 1 0 -3.395876 -0.000266 -0.018882 23 1 0 -2.195946 -0.000554 1.406132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490149 0.000000 3 C 2.397257 2.623970 0.000000 4 C 1.343805 2.397197 1.490183 0.000000 5 H 1.081669 2.229118 3.424341 2.151845 0.000000 6 H 2.151842 3.424292 2.229121 1.081667 2.575094 7 C 2.543931 1.734764 2.654084 2.921989 3.279994 8 H 3.469247 2.309859 3.490541 3.942472 4.159159 9 C 2.922089 2.654381 1.734410 2.543814 3.836557 10 H 3.942631 3.490881 2.309665 3.469230 4.901165 11 H 3.352220 3.723242 1.099708 2.181115 4.302548 12 H 2.181142 1.099688 3.723221 3.352202 2.468752 13 C 2.919169 2.532444 1.537801 2.539288 3.974135 14 H 3.884090 3.273928 2.162776 3.462973 4.956357 15 H 3.433678 3.300243 2.197258 2.946927 4.396954 16 C 2.539213 1.537777 2.532509 2.919053 3.437978 17 H 3.462960 2.162776 3.274254 3.884164 4.316937 18 H 2.946597 2.197240 3.300043 3.433185 3.657776 19 O 2.941509 2.619663 3.597245 3.430050 3.277083 20 O 3.430214 3.597581 2.619461 2.941499 4.087257 21 C 3.262142 3.489547 3.489288 3.262057 3.579145 22 H 4.341420 4.474377 4.474126 4.341349 4.578526 23 H 2.901232 3.570633 3.570448 2.901170 2.975460 6 7 8 9 10 6 H 0.000000 7 C 3.836457 0.000000 8 H 4.901019 1.095369 0.000000 9 C 3.279826 1.538188 2.283746 0.000000 10 H 4.159070 2.283707 2.610572 1.095393 0.000000 11 H 2.468659 3.578454 4.378901 2.321237 2.566505 12 H 4.302552 2.321477 2.566622 3.578650 4.379125 13 C 3.438045 3.000259 3.465971 2.574561 2.825930 14 H 4.317006 3.290169 3.501782 2.698937 2.500670 15 H 3.658077 4.051154 4.535766 3.585657 3.813244 16 C 3.973985 2.574877 2.826184 3.000579 3.466437 17 H 4.956416 2.699590 2.501306 3.290993 3.502834 18 H 4.396346 3.586042 3.813743 4.051316 4.536127 19 O 4.087111 1.443126 2.032660 2.376199 3.190555 20 O 3.277009 2.376222 3.190629 1.443162 2.032627 21 C 3.579045 2.358750 3.167148 2.358745 3.167082 22 H 4.578448 3.159381 3.733621 3.159398 3.733552 23 H 2.975390 2.947577 3.899817 2.947562 3.899777 11 12 13 14 15 11 H 0.000000 12 H 4.822127 0.000000 13 C 2.205928 3.508036 0.000000 14 H 2.529015 4.182990 1.107135 0.000000 15 H 2.552074 4.202075 1.104221 1.761674 0.000000 16 C 3.508070 2.205945 1.542945 2.185995 2.187351 17 H 4.183383 2.528812 2.186005 2.302645 2.902317 18 H 4.201735 2.552367 2.187346 2.902539 2.310636 19 O 4.411305 2.879061 4.296241 4.665119 5.291554 20 O 2.878926 4.411535 3.857936 4.053431 4.758866 21 C 4.010547 4.010724 4.624279 4.999297 5.542996 22 H 4.887460 4.887610 5.597319 5.849914 6.551597 23 H 4.075732 4.075869 4.812322 5.388150 5.588553 16 17 18 19 20 16 C 0.000000 17 H 1.107130 0.000000 18 H 1.104226 1.761686 0.000000 19 O 3.858109 4.053921 4.759083 0.000000 20 O 4.296563 4.665929 5.291673 2.316825 0.000000 21 C 4.624496 4.999911 5.543086 1.444834 1.444818 22 H 5.597561 5.850592 6.551747 2.063121 2.063112 23 H 4.812445 5.388593 5.588469 2.083759 2.083763 21 22 23 21 C 0.000000 22 H 1.098281 0.000000 23 H 1.098628 1.862927 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0009228 1.1201636 1.0242547 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6082375978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.000233 0.000000 0.000164 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880155603069E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001634046 0.001469010 0.000560625 2 6 -0.040433714 0.012023956 -0.029837053 3 6 -0.040391854 -0.011993427 -0.029813250 4 6 -0.001636670 -0.001463596 0.000558367 5 1 0.004165820 -0.000868020 0.000464728 6 1 0.004163877 0.000869104 0.000464620 7 6 0.033704173 -0.010352045 0.031063400 8 1 -0.000689203 0.002579805 -0.000081192 9 6 0.033667298 0.010317099 0.031041368 10 1 -0.000688143 -0.002580474 -0.000082954 11 1 -0.001302805 -0.000626450 -0.000837482 12 1 -0.001304841 0.000627827 -0.000838151 13 6 -0.003870114 -0.000239946 -0.000234079 14 1 0.001742563 0.000025195 0.000071903 15 1 -0.001852814 0.000529582 0.002260729 16 6 -0.003884484 0.000242050 -0.000239369 17 1 0.001739994 -0.000023713 0.000072015 18 1 -0.001855024 -0.000532396 0.002258760 19 8 0.006539846 0.002475035 -0.002301941 20 8 0.006544706 -0.002477344 -0.002301964 21 6 0.006510158 -0.000001282 -0.001825574 22 1 0.000569512 -0.000000030 -0.000336026 23 1 0.000195767 0.000000059 -0.000087484 ------------------------------------------------------------------- Cartesian Forces: Max 0.040433714 RMS 0.012051165 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 = 0.000013908 at pt 47 Maximum DWI gradient std dev = 0.004572485 at pt 39 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.83635 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625140 -0.671781 1.472254 2 6 0 0.863198 -1.307536 0.139205 3 6 0 0.862781 1.307505 0.139789 4 6 0 0.624989 0.671005 1.472563 5 1 0 0.348686 -1.292477 2.313160 6 1 0 0.348441 1.291245 2.313773 7 6 0 -0.429437 -0.772550 -0.823087 8 1 0 -0.380218 -1.293088 -1.788016 9 6 0 -0.429567 0.773020 -0.822621 10 1 0 -0.380539 1.294092 -1.787295 11 1 0 0.844471 2.408144 0.172137 12 1 0 0.844971 -2.408178 0.170851 13 6 0 2.117934 0.771676 -0.578240 14 1 0 2.120235 1.152003 -1.617748 15 1 0 3.043265 1.158298 -0.117109 16 6 0 2.118323 -0.771064 -0.578348 17 1 0 2.121164 -1.151262 -1.617896 18 1 0 3.043690 -1.157274 -0.116934 19 8 0 -1.702906 -1.157733 -0.255926 20 8 0 -1.703147 1.157670 -0.255273 21 6 0 -2.348063 -0.000251 0.317743 22 1 0 -3.393098 -0.000267 -0.020499 23 1 0 -2.194940 -0.000554 1.405721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495952 0.000000 3 C 2.397813 2.615041 0.000000 4 C 1.342786 2.397751 1.495982 0.000000 5 H 1.081117 2.234061 3.427498 2.153650 0.000000 6 H 2.153646 3.427446 2.234059 1.081116 2.583722 7 C 2.528018 1.697976 2.631271 2.909583 3.272896 8 H 3.467870 2.293572 3.467645 3.936937 4.165447 9 C 2.909692 2.631552 1.697666 2.527917 3.834720 10 H 3.937094 3.467961 2.293399 3.467852 4.902637 11 H 3.350276 3.715873 1.101267 2.181039 4.303996 12 H 2.181066 1.101249 3.715856 3.350256 2.465883 13 C 2.918308 2.532234 1.542105 2.538663 3.968773 14 H 3.887107 3.273584 2.166635 3.466574 4.956400 15 H 3.423826 3.301321 2.200630 2.934718 4.378728 16 C 2.538586 1.542084 2.532302 2.918192 3.429914 17 H 3.466557 2.166635 3.273916 3.887176 4.314490 18 H 2.934383 2.200620 3.301122 3.423334 3.631347 19 O 2.939822 2.600665 3.580046 3.427980 3.290500 20 O 3.428142 3.580360 2.600482 2.939809 4.100011 21 C 3.259415 3.471753 3.471514 3.259330 3.594996 22 H 4.338834 4.455391 4.455161 4.338763 4.595294 23 H 2.899625 3.558718 3.558547 2.899562 2.993751 6 7 8 9 10 6 H 0.000000 7 C 3.834610 0.000000 8 H 4.902489 1.097484 0.000000 9 C 3.272739 1.545570 2.281058 0.000000 10 H 4.165355 2.281030 2.587181 1.097505 0.000000 11 H 2.465789 3.567930 4.363621 2.299206 2.565373 12 H 4.303998 2.299415 2.565477 3.568117 4.363831 13 C 3.429985 2.988927 3.459417 2.559196 2.824376 14 H 4.314568 3.291841 3.501389 2.697655 2.510539 15 H 3.631658 4.035621 4.530061 3.564653 3.811876 16 C 3.968623 2.559488 2.824625 2.989248 3.459874 17 H 4.956452 2.698280 2.511169 3.292652 3.502424 18 H 4.378122 3.565007 3.812362 4.035783 4.530414 19 O 4.099862 1.446291 2.028577 2.381247 3.178866 20 O 3.290418 2.381281 3.178940 1.446321 2.028545 21 C 3.594890 2.362004 3.158808 2.361992 3.158744 22 H 4.595209 3.166046 3.724641 3.166052 3.724573 23 H 2.993675 2.946279 3.894074 2.946262 3.894035 11 12 13 14 15 11 H 0.000000 12 H 4.816323 0.000000 13 C 2.205176 3.506144 0.000000 14 H 2.531630 4.183333 1.106901 0.000000 15 H 2.545678 4.199425 1.103792 1.761800 0.000000 16 C 3.506179 2.205192 1.542740 2.185987 2.188766 17 H 4.183723 2.531428 2.185998 2.303265 2.904600 18 H 4.199087 2.545967 2.188761 2.904818 2.315572 19 O 4.403163 2.870092 4.292472 4.669672 5.282935 20 O 2.869969 4.403380 3.854083 4.058893 4.748422 21 C 4.001730 4.001894 4.619933 5.003948 5.531523 22 H 4.877964 4.878102 5.592713 5.854550 6.540517 23 H 4.069591 4.069719 4.809711 5.393559 5.576803 16 17 18 19 20 16 C 0.000000 17 H 1.106896 0.000000 18 H 1.103796 1.761811 0.000000 19 O 3.854251 4.059374 4.748630 0.000000 20 O 4.292787 4.670467 5.283045 2.315403 0.000000 21 C 4.620145 5.004550 5.531605 1.443984 1.443969 22 H 5.592949 5.855216 6.540658 2.062014 2.062006 23 H 4.809828 5.393992 5.576712 2.083802 2.083805 21 22 23 21 C 0.000000 22 H 1.098410 0.000000 23 H 1.098700 1.862709 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0071648 1.1252554 1.0280013 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.0157073095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.000272 0.000000 0.000199 Rot= 1.000000 0.000000 -0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.953216070382E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001119062 0.001006079 -0.000274457 2 6 -0.035874411 0.010198510 -0.025484727 3 6 -0.035827291 -0.010167509 -0.025457106 4 6 -0.001120806 -0.000999753 -0.000274796 5 1 0.004006790 -0.000763645 0.000295516 6 1 0.004004919 0.000764687 0.000295728 7 6 0.028699631 -0.007925478 0.027031406 8 1 -0.000308374 0.002297803 0.000061501 9 6 0.028661436 0.007890677 0.027005908 10 1 -0.000307798 -0.002298894 0.000059406 11 1 -0.001356280 -0.000520013 -0.000854521 12 1 -0.001358406 0.000521582 -0.000855317 13 6 -0.004604113 -0.000223124 -0.000053381 14 1 0.001665381 0.000085977 0.000153373 15 1 -0.001905875 0.000450834 0.002268036 16 6 -0.004620259 0.000225543 -0.000059286 17 1 0.001663056 -0.000084426 0.000153389 18 1 -0.001908548 -0.000453798 0.002266399 19 8 0.007098440 0.002288732 -0.002056258 20 8 0.007102458 -0.002292057 -0.002056977 21 6 0.006604964 -0.000001718 -0.001742175 22 1 0.000582091 -0.000000110 -0.000334969 23 1 0.000222057 0.000000099 -0.000086693 ------------------------------------------------------------------- Cartesian Forces: Max 0.035874411 RMS 0.010490478 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 = 0.000014716 at pt 47 Maximum DWI gradient std dev = 0.005756759 at pt 39 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 3.09419 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.624780 -0.671386 1.471911 2 6 0 0.847681 -1.303293 0.128397 3 6 0 0.847286 1.303277 0.128994 4 6 0 0.624628 0.670614 1.472220 5 1 0 0.370073 -1.296980 2.315398 6 1 0 0.369817 1.295753 2.316013 7 6 0 -0.417316 -0.775729 -0.811578 8 1 0 -0.381211 -1.280976 -1.787508 9 6 0 -0.417464 0.776183 -0.811124 10 1 0 -0.381530 1.281972 -1.786800 11 1 0 0.836851 2.405354 0.167443 12 1 0 0.837338 -2.405379 0.166152 13 6 0 2.115602 0.771569 -0.578195 14 1 0 2.129251 1.152716 -1.616976 15 1 0 3.033039 1.160693 -0.104348 16 6 0 2.115983 -0.770956 -0.578306 17 1 0 2.130169 -1.151966 -1.617125 18 1 0 3.033448 -1.159686 -0.104180 19 8 0 -1.700359 -1.156989 -0.256590 20 8 0 -1.700599 1.156925 -0.255937 21 6 0 -2.344995 -0.000252 0.316963 22 1 0 -3.389806 -0.000268 -0.022364 23 1 0 -2.193610 -0.000553 1.405248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501340 0.000000 3 C 2.398381 2.606571 0.000000 4 C 1.342000 2.398316 1.501365 0.000000 5 H 1.080609 2.238554 3.430661 2.155730 0.000000 6 H 2.155725 3.430606 2.238545 1.080608 2.592734 7 C 2.512205 1.661955 2.608862 2.897118 3.266445 8 H 3.465174 2.276261 3.443915 3.930171 4.171154 9 C 2.897237 2.609121 1.661699 2.512124 3.833193 10 H 3.930326 3.444203 2.276117 3.465159 4.903461 11 H 3.348572 3.708868 1.102796 2.181010 4.305679 12 H 2.181036 1.102781 3.708856 3.348550 2.462954 13 C 2.916780 2.532183 1.546433 2.537203 3.962153 14 H 3.889988 3.274253 2.171294 3.469791 4.955733 15 H 3.411864 3.301696 2.202793 2.919964 4.357375 16 C 2.537123 1.546416 2.532254 2.916663 3.420297 17 H 3.469769 2.171295 3.274591 3.890052 4.310882 18 H 2.919621 2.202793 3.301495 3.411371 3.600942 19 O 2.937652 2.581109 3.562594 3.425563 3.304755 20 O 3.425721 3.562880 2.580951 2.937637 4.113526 21 C 3.256361 3.453498 3.453285 3.256277 3.612041 22 H 4.335915 4.435865 4.435661 4.335845 4.613381 23 H 2.897893 3.546396 3.546244 2.897829 3.013563 6 7 8 9 10 6 H 0.000000 7 C 3.833072 0.000000 8 H 4.903311 1.099554 0.000000 9 C 3.266306 1.551912 2.277398 0.000000 10 H 4.171065 2.277383 2.562948 1.099571 0.000000 11 H 2.462861 3.556783 4.346784 2.277081 2.562324 12 H 4.305677 2.277251 2.562408 3.556956 4.346979 13 C 3.420376 2.977293 3.451007 2.543757 2.820799 14 H 4.310971 3.294325 3.500622 2.697579 2.519836 15 H 3.601269 4.019311 4.522376 3.543072 3.808496 16 C 3.962003 2.544021 2.821040 2.977616 3.451455 17 H 4.955779 2.698174 2.520457 3.295123 3.501640 18 H 4.356771 3.543390 3.808963 4.019472 4.522718 19 O 4.113375 1.448989 2.024658 2.385473 3.166920 20 O 3.304667 2.385519 3.166995 1.449011 2.024629 21 C 3.611929 2.364511 3.150477 2.364489 3.150415 22 H 4.613290 3.171734 3.715857 3.171724 3.715790 23 H 3.013480 2.944560 3.888183 2.944541 3.888146 11 12 13 14 15 11 H 0.000000 12 H 4.810733 0.000000 13 C 2.204639 3.504428 0.000000 14 H 2.534473 4.184331 1.106582 0.000000 15 H 2.538955 4.196564 1.103467 1.762084 0.000000 16 C 3.504463 2.204652 1.542525 2.186212 2.190182 17 H 4.184720 2.534271 2.186224 2.304683 2.907243 18 H 4.196228 2.539238 2.190178 2.907460 2.320379 19 O 4.394032 2.859562 4.287695 4.674538 5.272560 20 O 2.859454 4.394234 3.849122 4.064505 4.736067 21 C 3.991671 3.991820 4.614536 5.008826 5.518020 22 H 4.866998 4.867119 5.586967 5.859365 6.527442 23 H 4.062541 4.062658 4.806197 5.399166 5.562844 16 17 18 19 20 16 C 0.000000 17 H 1.106578 0.000000 18 H 1.103472 1.762094 0.000000 19 O 3.849284 4.064976 4.736261 0.000000 20 O 4.288000 4.675318 5.272658 2.313913 0.000000 21 C 4.614739 5.009415 5.518089 1.443107 1.443093 22 H 5.587195 5.860017 6.527568 2.060849 2.060842 23 H 4.806308 5.399588 5.562742 2.083829 2.083831 21 22 23 21 C 0.000000 22 H 1.098533 0.000000 23 H 1.098764 1.862516 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0136063 1.1307691 1.0320466 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.4614891132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.000317 0.000000 0.000237 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101564008508 A.U. after 11 cycles NFock= 10 Conv=0.67D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000524839 0.000644019 -0.000888708 2 6 -0.029995346 0.007836191 -0.020318143 3 6 -0.029946713 -0.007806483 -0.020289365 4 6 -0.000525310 -0.000636851 -0.000886991 5 1 0.003747489 -0.000611350 0.000114873 6 1 0.003745786 0.000612319 0.000115450 7 6 0.022606898 -0.005383778 0.021897847 8 1 -0.000010910 0.001952452 0.000103886 9 6 0.022571220 0.005351378 0.021871563 10 1 -0.000010763 -0.001953960 0.000101640 11 1 -0.001346395 -0.000360905 -0.000816055 12 1 -0.001348544 0.000362549 -0.000816944 13 6 -0.005159190 -0.000167870 0.000234562 14 1 0.001521547 0.000141784 0.000247234 15 1 -0.001887776 0.000335067 0.002182812 16 6 -0.005177071 0.000170623 0.000227929 17 1 0.001519468 -0.000140192 0.000247113 18 1 -0.001890905 -0.000338125 0.002181534 19 8 0.007377431 0.001993353 -0.001751613 20 8 0.007380520 -0.001997912 -0.001753080 21 6 0.006528076 -0.000002237 -0.001600724 22 1 0.000576532 -0.000000200 -0.000321935 23 1 0.000248795 0.000000128 -0.000082885 ------------------------------------------------------------------- Cartesian Forces: Max 0.029995346 RMS 0.008570269 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 = 0.000015711 at pt 47 Maximum DWI gradient std dev = 0.008577470 at pt 59 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 3.35199 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.624718 -0.671095 1.471159 2 6 0 0.832028 -1.299517 0.118094 3 6 0 0.831662 1.299518 0.118708 4 6 0 0.624567 0.670327 1.471470 5 1 0 0.394602 -1.301707 2.317450 6 1 0 0.394336 1.300485 2.318069 7 6 0 -0.405958 -0.778247 -0.800502 8 1 0 -0.380856 -1.268136 -1.786788 9 6 0 -0.406126 0.778684 -0.800064 10 1 0 -0.381175 1.269120 -1.786096 11 1 0 0.827582 2.402884 0.162036 12 1 0 0.828055 -2.402898 0.160739 13 6 0 2.112403 0.771475 -0.577931 14 1 0 2.139372 1.154001 -1.615499 15 1 0 3.020794 1.162859 -0.089127 16 6 0 2.112773 -0.770860 -0.578046 17 1 0 2.140276 -1.153239 -1.615649 18 1 0 3.021180 -1.161873 -0.088968 19 8 0 -1.697125 -1.156221 -0.257272 20 8 0 -1.697364 1.156154 -0.256620 21 6 0 -2.341262 -0.000253 0.316091 22 1 0 -3.385754 -0.000269 -0.024574 23 1 0 -2.191740 -0.000552 1.404687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506213 0.000000 3 C 2.399013 2.599035 0.000000 4 C 1.341422 2.398948 1.506232 0.000000 5 H 1.080201 2.242436 3.433928 2.158121 0.000000 6 H 2.158115 3.433872 2.242419 1.080201 2.602193 7 C 2.496842 1.627314 2.587230 2.884824 3.261370 8 H 3.461481 2.258461 3.419643 3.922340 4.176988 9 C 2.884952 2.587461 1.627122 2.496785 3.832504 10 H 3.922495 3.419897 2.258356 3.461474 4.904087 11 H 3.347283 3.702664 1.104224 2.181189 4.307816 12 H 2.181213 1.104212 3.702656 3.347258 2.460062 13 C 2.914272 2.532354 1.550623 2.534547 3.953752 14 H 3.892635 3.276315 2.176868 3.472457 4.954071 15 H 3.396919 3.301050 2.203218 2.901716 4.331580 16 C 2.534462 1.550611 2.532425 2.914154 3.408491 17 H 3.472429 2.176872 3.276657 3.892695 4.305658 18 H 2.901359 2.203226 3.300843 3.396421 3.565012 19 O 2.934924 2.560869 3.544965 3.422730 3.320494 20 O 3.422883 3.545216 2.560741 2.934908 4.128346 21 C 3.252883 3.434684 3.434502 3.252801 3.631001 22 H 4.332564 4.415664 4.415492 4.332496 4.633563 23 H 2.895943 3.533526 3.533395 2.895881 3.035672 6 7 8 9 10 6 H 0.000000 7 C 3.832373 0.000000 8 H 4.903935 1.101535 0.000000 9 C 3.261252 1.556931 2.272384 0.000000 10 H 4.176908 2.272383 2.537256 1.101548 0.000000 11 H 2.459972 3.545095 4.328351 2.255149 2.557680 12 H 4.307811 2.255274 2.557735 3.545251 4.328524 13 C 3.408580 2.965353 3.440594 2.528315 2.815181 14 H 4.305760 3.297955 3.499662 2.699140 2.528935 15 H 3.565363 4.002072 4.512539 3.520909 3.803207 16 C 3.953603 2.528546 2.815408 2.965674 3.441029 17 H 4.954110 2.699702 2.529544 3.298737 3.500656 18 H 4.330975 3.521182 3.803647 4.002229 4.512870 19 O 4.128195 1.450888 2.021017 2.388547 3.154569 20 O 3.320401 2.388608 3.154646 1.450901 2.020993 21 C 3.630885 2.365894 3.142104 2.365861 3.142044 22 H 4.633467 3.175925 3.707060 3.175899 3.706994 23 H 3.035581 2.942225 3.882214 2.942203 3.882178 11 12 13 14 15 11 H 0.000000 12 H 4.805782 0.000000 13 C 2.204497 3.503117 0.000000 14 H 2.537742 4.186419 1.106166 0.000000 15 H 2.531979 4.193467 1.103306 1.762610 0.000000 16 C 3.503153 2.204507 1.542335 2.186802 2.191532 17 H 4.186805 2.537543 2.186816 2.307241 2.910309 18 H 4.193133 2.532251 2.191528 2.910525 2.324733 19 O 4.383742 2.847011 4.281511 4.679810 5.259768 20 O 2.846921 4.383923 3.842596 4.070271 4.721135 21 C 3.979996 3.980126 4.607599 5.013923 5.501697 22 H 4.854088 4.854188 5.579562 5.864333 6.511596 23 H 4.054256 4.054360 4.801296 5.404910 5.545766 16 17 18 19 20 16 C 0.000000 17 H 1.106161 0.000000 18 H 1.103310 1.762618 0.000000 19 O 3.842749 4.070730 4.721309 0.000000 20 O 4.281803 4.680571 5.259849 2.312375 0.000000 21 C 4.607791 5.014496 5.501746 1.442192 1.442179 22 H 5.579779 5.864969 6.511703 2.059572 2.059568 23 H 4.801399 5.405320 5.545647 2.083823 2.083823 21 22 23 21 C 0.000000 22 H 1.098643 0.000000 23 H 1.098816 1.862379 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0201205 1.1368408 1.0364892 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9506235466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.000376 0.000000 0.000288 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106527653793 A.U. after 11 cycles NFock= 10 Conv=0.70D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000177824 0.000355706 -0.001206118 2 6 -0.022865449 0.005004246 -0.014441853 3 6 -0.022821138 -0.004978493 -0.014416108 4 6 0.000178965 -0.000347848 -0.001202475 5 1 0.003356703 -0.000386695 -0.000087482 6 1 0.003355307 0.000387603 -0.000086531 7 6 0.015573808 -0.002819920 0.015670835 8 1 0.000189140 0.001519186 0.000037378 9 6 0.015546118 0.002793119 0.015647764 10 1 0.000189022 -0.001521033 0.000035426 11 1 -0.001254533 -0.000144247 -0.000710682 12 1 -0.001256571 0.000145753 -0.000711582 13 6 -0.005430517 -0.000058891 0.000663115 14 1 0.001293075 0.000183063 0.000357295 15 1 -0.001771260 0.000174463 0.001966852 16 6 -0.005449737 0.000061935 0.000655690 17 1 0.001291205 -0.000181478 0.000356997 18 1 -0.001774740 -0.000177498 0.001965885 19 8 0.007227080 0.001553102 -0.001376294 20 8 0.007229354 -0.001559114 -0.001378535 21 6 0.006199943 -0.000002800 -0.001376784 22 1 0.000541562 -0.000000287 -0.000288942 23 1 0.000274840 0.000000130 -0.000073851 ------------------------------------------------------------------- Cartesian Forces: Max 0.022865449 RMS 0.006332510 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 = 0.000016366 at pt 71 Maximum DWI gradient std dev = 0.015495416 at pt 59 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 3.60964 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625281 -0.670932 1.469906 2 6 0 0.816372 -1.296730 0.108708 3 6 0 0.816039 1.296750 0.109342 4 6 0 0.625131 0.670172 1.470220 5 1 0 0.424164 -1.306590 2.319600 6 1 0 0.423888 1.305374 2.320227 7 6 0 -0.396046 -0.779810 -0.790567 8 1 0 -0.379292 -1.254129 -1.786626 9 6 0 -0.396233 0.780227 -0.790145 10 1 0 -0.379611 1.255097 -1.785954 11 1 0 0.815852 2.401168 0.155830 12 1 0 0.816305 -2.401168 0.154525 13 6 0 2.107814 0.771439 -0.577141 14 1 0 2.151037 1.156169 -1.612780 15 1 0 3.005674 1.164384 -0.070198 16 6 0 2.108168 -0.770821 -0.577263 17 1 0 2.151922 -1.155391 -1.612934 18 1 0 3.006026 -1.163427 -0.070047 19 8 0 -1.692865 -1.155482 -0.257970 20 8 0 -1.693102 1.155411 -0.257320 21 6 0 -2.336451 -0.000256 0.315101 22 1 0 -3.380479 -0.000272 -0.027255 23 1 0 -2.188840 -0.000551 1.403993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510297 0.000000 3 C 2.399853 2.593480 0.000000 4 C 1.341104 2.399790 1.510310 0.000000 5 H 1.080041 2.245433 3.437468 2.160884 0.000000 6 H 2.160877 3.437412 2.245410 1.080042 2.611963 7 C 2.482882 1.595575 2.567311 2.873397 3.259353 8 H 3.457497 2.241365 3.395658 3.913930 4.184422 9 C 2.873532 2.567508 1.595454 2.482851 3.833845 10 H 3.914080 3.395871 2.241307 3.457501 4.905494 11 H 3.346776 3.698198 1.105396 2.181821 4.310776 12 H 2.181842 1.105388 3.698194 3.346749 2.457525 13 C 2.910109 2.532890 1.554315 2.529879 3.942587 14 H 3.894764 3.280482 2.183504 3.474115 4.950847 15 H 3.377362 3.298808 2.200967 2.878214 4.298958 16 C 2.529788 1.554308 2.532957 2.909990 3.393337 17 H 3.474080 2.183511 3.280825 3.894818 4.298004 18 H 2.877838 2.200979 3.298590 3.376858 3.520927 19 O 2.931577 2.539817 3.527457 3.419467 3.338939 20 O 3.419611 3.527667 2.539725 2.931563 4.145453 21 C 3.248883 3.415221 3.415077 3.248807 3.653152 22 H 4.328671 4.394638 4.394506 4.328608 4.657199 23 H 2.893620 3.519821 3.519717 2.893560 3.061350 6 7 8 9 10 6 H 0.000000 7 C 3.833708 0.000000 8 H 4.905343 1.103356 0.000000 9 C 3.259262 1.560037 2.265362 0.000000 10 H 4.184359 2.265372 2.509226 1.103364 0.000000 11 H 2.457441 3.533127 4.308445 2.234159 2.552084 12 H 4.310766 2.234233 2.552101 3.533260 4.308590 13 C 3.393440 2.953174 3.428042 2.513105 2.807568 14 H 4.298122 3.303284 3.498903 2.703080 2.538495 15 H 3.521310 3.983782 4.500369 3.498409 3.796341 16 C 3.942439 2.513298 2.807775 2.953488 3.428457 17 H 4.950880 2.703607 2.539087 3.304041 3.499864 18 H 4.298351 3.498630 3.796742 3.983930 4.500682 19 O 4.145304 1.451388 2.017919 2.389860 3.141697 20 O 3.338844 2.389935 3.141777 1.451391 2.017900 21 C 3.653035 2.365455 3.133677 2.365411 3.133619 22 H 4.657101 3.177603 3.697928 3.177563 3.697862 23 H 3.061253 2.938953 3.876335 2.938928 3.876303 11 12 13 14 15 11 H 0.000000 12 H 4.802336 0.000000 13 C 2.205091 3.502680 0.000000 14 H 2.541795 4.190409 1.105638 0.000000 15 H 2.525082 4.190107 1.103427 1.763529 0.000000 16 C 3.502715 2.205098 1.542259 2.188018 2.192635 17 H 4.190789 2.541603 2.188032 2.311560 2.913809 18 H 4.189775 2.525335 2.192632 2.914028 2.327811 19 O 4.372030 2.831575 4.273178 4.685597 5.243405 20 O 2.831511 4.372184 3.833625 4.076111 4.702509 21 C 3.966008 3.966111 4.598163 5.019123 5.481162 22 H 4.838350 4.838423 5.569494 5.869320 6.491626 23 H 4.044050 4.044135 4.793964 5.410495 5.523883 16 17 18 19 20 16 C 0.000000 17 H 1.105632 0.000000 18 H 1.103430 1.763535 0.000000 19 O 3.833766 4.076556 4.702654 0.000000 20 O 4.273451 4.686332 5.243462 2.310893 0.000000 21 C 4.598339 5.019676 5.481183 1.441236 1.441225 22 H 5.569694 5.869935 6.491703 2.058101 2.058100 23 H 4.794055 5.410889 5.523741 2.083741 2.083738 21 22 23 21 C 0.000000 22 H 1.098728 0.000000 23 H 1.098851 1.862384 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0263340 1.1436875 1.0414806 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.4861841692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.000455 0.000000 0.000364 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110049826228 A.U. after 11 cycles NFock= 10 Conv=0.68D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001010548 0.000155614 -0.001087488 2 6 -0.014939630 0.001999539 -0.008309705 3 6 -0.014906813 -0.001981030 -0.008292075 4 6 0.001013477 -0.000147375 -0.001082582 5 1 0.002782307 -0.000042813 -0.000348912 6 1 0.002781432 0.000043720 -0.000347734 7 6 0.008197868 -0.000538514 0.008646528 8 1 0.000284994 0.000953018 -0.000122638 9 6 0.008184186 0.000521002 0.008631632 10 1 0.000284853 -0.000954894 -0.000123788 11 1 -0.001051832 0.000133279 -0.000523845 12 1 -0.001053496 -0.000132238 -0.000524590 13 6 -0.005220158 0.000124138 0.001271307 14 1 0.000950211 0.000189990 0.000493155 15 1 -0.001512821 -0.000037642 0.001552762 16 6 -0.005239562 -0.000120996 0.001263215 17 1 0.000948447 -0.000188520 0.000492560 18 1 -0.001516263 0.000034849 0.001551934 19 8 0.006385935 0.000921421 -0.000916627 20 8 0.006387809 -0.000929025 -0.000919546 21 6 0.005478520 -0.000003262 -0.001029063 22 1 0.000454265 -0.000000342 -0.000219719 23 1 0.000295725 0.000000081 -0.000054778 ------------------------------------------------------------------- Cartesian Forces: Max 0.014939630 RMS 0.003967723 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 = 0.000015102 at pt 71 Maximum DWI gradient std dev = 0.035498176 at pt 30 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25702 NET REACTION COORDINATE UP TO THIS POINT = 3.86666 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627335 -0.670919 1.468140 2 6 0 0.801308 -1.296139 0.101305 3 6 0 0.801010 1.296177 0.101958 4 6 0 0.627191 0.670170 1.468461 5 1 0 0.460116 -1.310664 2.322273 6 1 0 0.459834 1.309456 2.322913 7 6 0 -0.389117 -0.779970 -0.783884 8 1 0 -0.376705 -1.239581 -1.788310 9 6 0 -0.389312 0.780370 -0.783475 10 1 0 -0.377022 1.240527 -1.787658 11 1 0 0.800570 2.401270 0.149223 12 1 0 0.800998 -2.401255 0.147911 13 6 0 2.100908 0.771598 -0.574998 14 1 0 2.163957 1.159609 -1.607707 15 1 0 2.987102 1.164088 -0.046535 16 6 0 2.101236 -0.770976 -0.575131 17 1 0 2.164812 -1.158806 -1.607869 18 1 0 2.987405 -1.163172 -0.046399 19 8 0 -1.687129 -1.154996 -0.258639 20 8 0 -1.687365 1.154918 -0.257992 21 6 0 -2.329877 -0.000260 0.314058 22 1 0 -3.373332 -0.000278 -0.030186 23 1 0 -2.183738 -0.000551 1.403157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513078 0.000000 3 C 2.401267 2.592316 0.000000 4 C 1.341089 2.401209 1.513086 0.000000 5 H 1.080176 2.247070 3.441167 2.163473 0.000000 6 H 2.163464 3.441115 2.247047 1.080177 2.620120 7 C 2.473193 1.570701 2.551765 2.865109 3.263594 8 H 3.454843 2.227455 3.374936 3.906598 4.195499 9 C 2.865236 2.551921 1.570642 2.473183 3.839221 10 H 3.906735 3.375102 2.227443 3.454860 4.909267 11 H 3.347820 3.697719 1.106103 2.183382 4.314685 12 H 2.183399 1.106099 3.697718 3.347793 2.456306 13 C 2.902875 2.534142 1.556658 2.521478 3.927110 14 H 3.895237 3.287587 2.190714 3.473329 4.944701 15 H 3.351118 3.294278 2.195107 2.847516 4.256913 16 C 2.521379 1.556654 2.534198 2.902754 3.373349 17 H 3.473284 2.190725 3.287918 3.895284 4.286615 18 H 2.847116 2.195111 3.294045 3.350606 3.466922 19 O 2.927942 2.518293 3.511284 3.416165 3.360952 20 O 3.416291 3.511448 2.518239 2.927932 4.165157 21 C 3.244502 3.395421 3.395319 3.244437 3.678878 22 H 4.324359 4.373119 4.373030 4.324306 4.684709 23 H 2.890632 3.504835 3.504761 2.890580 3.090491 6 7 8 9 10 6 H 0.000000 7 C 3.839090 0.000000 8 H 4.909128 1.104657 0.000000 9 C 3.263530 1.560340 2.256115 0.000000 10 H 4.195458 2.256129 2.480108 1.104662 0.000000 11 H 2.456234 3.522263 4.289033 2.216543 2.546675 12 H 4.314673 2.216570 2.546649 3.522365 4.289141 13 C 3.373470 2.941295 3.414020 2.498947 2.798316 14 H 4.286754 3.310414 3.499100 2.709680 2.548628 15 H 3.467347 3.965085 4.486268 3.477138 3.788756 16 C 3.926965 2.499103 2.798498 2.941584 3.414400 17 H 4.944726 2.710170 2.549195 3.311130 3.500006 18 H 4.256306 3.477301 3.789106 3.965205 4.486548 19 O 4.165019 1.449608 2.016000 2.388602 3.129346 20 O 3.360865 2.388682 3.129429 1.449606 2.015987 21 C 3.678769 2.362197 3.125819 2.362150 3.125765 22 H 4.684617 3.175142 3.688719 3.175095 3.688655 23 H 3.090396 2.934503 3.871178 2.934478 3.871149 11 12 13 14 15 11 H 0.000000 12 H 4.802526 0.000000 13 C 2.207081 3.504192 0.000000 14 H 2.547028 4.197572 1.104996 0.000000 15 H 2.519894 4.186709 1.103930 1.764892 0.000000 16 C 3.504222 2.207084 1.542574 2.190276 2.192862 17 H 4.197936 2.546847 2.190289 2.318415 2.917149 18 H 4.186379 2.520115 2.192859 2.917372 2.327261 19 O 4.359131 2.812334 4.261580 4.691295 5.222219 20 O 2.812301 4.359252 3.820790 4.080985 4.679256 21 C 3.948951 3.949020 4.584543 5.023248 5.454906 22 H 4.818825 4.818864 5.555170 5.873286 6.466153 23 H 4.030780 4.030841 4.781997 5.414216 5.495050 16 17 18 19 20 16 C 0.000000 17 H 1.104990 0.000000 18 H 1.103933 1.764898 0.000000 19 O 3.820909 4.081407 4.679356 0.000000 20 O 4.261824 4.691988 5.222239 2.309914 0.000000 21 C 4.584694 5.023769 5.454885 1.440320 1.440312 22 H 5.555344 5.873867 6.466186 2.056416 2.056419 23 H 4.782069 5.414584 5.494872 2.083490 2.083485 21 22 23 21 C 0.000000 22 H 1.098774 0.000000 23 H 1.098860 1.862688 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0310254 1.1514806 1.0471103 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.0466734734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.000524 0.000000 0.000483 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112148286630 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001822720 0.000016212 -0.000497523 2 6 -0.007700817 -0.000247311 -0.003186073 3 6 -0.007682954 0.000256868 -0.003178839 4 6 0.001827067 -0.000008166 -0.000492921 5 1 0.001998923 0.000371684 -0.000644049 6 1 0.001998828 -0.000370755 -0.000643198 7 6 0.002256239 0.000719892 0.002198689 8 1 0.000261162 0.000225992 -0.000389184 9 6 0.002256672 -0.000726644 0.002193422 10 1 0.000261317 -0.000227340 -0.000388595 11 1 -0.000721257 0.000392371 -0.000262026 12 1 -0.000722203 -0.000392009 -0.000262381 13 6 -0.004218474 0.000359080 0.001970030 14 1 0.000491238 0.000125507 0.000636219 15 1 -0.001061681 -0.000246574 0.000900423 16 6 -0.004235453 -0.000356293 0.001961800 17 1 0.000489399 -0.000124386 0.000635023 18 1 -0.001064073 0.000244333 0.000899377 19 8 0.004487768 0.000132234 -0.000408621 20 8 0.004490208 -0.000141141 -0.000411782 21 6 0.004174287 -0.000003198 -0.000520230 22 1 0.000291080 -0.000000307 -0.000090342 23 1 0.000300004 -0.000000050 -0.000019220 ------------------------------------------------------------------- Cartesian Forces: Max 0.007700817 RMS 0.002033979 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 = 0.000006953 at pt 15 Maximum DWI gradient std dev = 0.088162880 at pt 62 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25374 NET REACTION COORDINATE UP TO THIS POINT = 4.12041 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632103 -0.671006 1.466656 2 6 0 0.788330 -1.298988 0.097516 3 6 0 0.788061 1.299042 0.098181 4 6 0 0.631971 0.670278 1.466986 5 1 0 0.496240 -1.311152 2.325520 6 1 0 0.495970 1.309962 2.326177 7 6 0 -0.386689 -0.778968 -0.784346 8 1 0 -0.374439 -1.229388 -1.793625 9 6 0 -0.386875 0.779356 -0.783937 10 1 0 -0.374737 1.230317 -1.792974 11 1 0 0.782575 2.404431 0.144418 12 1 0 0.782980 -2.404403 0.143105 13 6 0 2.091511 0.772181 -0.570025 14 1 0 2.173876 1.163461 -1.599269 15 1 0 2.968210 1.160580 -0.022307 16 6 0 2.091804 -0.771555 -0.570177 17 1 0 2.174672 -1.162619 -1.599454 18 1 0 2.968453 -1.159719 -0.022211 19 8 0 -1.680394 -1.155234 -0.259279 20 8 0 -1.680626 1.155139 -0.258637 21 6 0 -2.321274 -0.000268 0.313538 22 1 0 -3.364699 -0.000284 -0.030908 23 1 0 -2.174330 -0.000554 1.402524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514369 0.000000 3 C 2.403776 2.598031 0.000000 4 C 1.341285 2.403728 1.514376 0.000000 5 H 1.079765 2.247102 3.443735 2.163694 0.000000 6 H 2.163687 3.443693 2.247088 1.079769 2.621114 7 C 2.473177 1.558452 2.544999 2.864695 3.276286 8 H 3.457507 2.221101 3.365011 3.905531 4.210953 9 C 2.864793 2.545109 1.558423 2.473175 3.849525 10 H 3.905630 3.365124 2.221101 3.457520 4.917282 11 H 3.351010 3.703721 1.106369 2.186127 4.317957 12 H 2.186142 1.106367 3.703722 3.350990 2.457713 13 C 2.891493 2.536462 1.556619 2.507998 3.907601 14 H 3.891303 3.295828 2.195496 3.467365 4.933776 15 H 3.321011 3.288725 2.187862 2.813611 4.210984 16 C 2.507893 1.556613 2.536497 2.891371 3.349933 17 H 3.467310 2.195507 3.296124 3.891336 4.271372 18 H 2.813200 2.187846 3.288481 3.320503 3.412713 19 O 2.925914 2.498512 3.499217 3.414603 3.382785 20 O 3.414698 3.499333 2.498488 2.925913 4.183205 21 C 3.240681 3.376829 3.376767 3.240637 3.702010 22 H 4.320532 4.353248 4.353198 4.320498 4.709350 23 H 2.886120 3.488027 3.487983 2.886087 3.114729 6 7 8 9 10 6 H 0.000000 7 C 3.849424 0.000000 8 H 4.917182 1.105293 0.000000 9 C 3.276242 1.558324 2.248261 0.000000 10 H 4.210924 2.248266 2.459705 1.105292 0.000000 11 H 2.457657 3.516221 4.277772 2.206881 2.543895 12 H 4.317949 2.206883 2.543856 3.516290 4.277839 13 C 3.350066 2.931463 3.403585 2.487611 2.790676 14 H 4.271529 3.315664 3.501059 2.714729 2.556838 15 H 3.413161 3.949418 4.474686 3.461504 3.783572 16 C 3.907462 2.487740 2.790840 2.931700 3.403901 17 H 4.933789 2.715173 2.557368 3.316303 3.501868 18 H 4.210394 3.461618 3.783872 3.949489 4.474907 19 O 4.183101 1.446010 2.016243 2.385602 3.122149 20 O 3.382721 2.385668 3.122224 1.446010 2.016232 21 C 3.701929 2.356765 3.121064 2.356727 3.121016 22 H 4.709284 3.168999 3.682325 3.168963 3.682272 23 H 3.114657 2.929845 3.868463 2.929823 3.868435 11 12 13 14 15 11 H 0.000000 12 H 4.808834 0.000000 13 C 2.210878 3.508775 0.000000 14 H 2.552679 4.207151 1.104187 0.000000 15 H 2.520310 4.184698 1.104287 1.765725 0.000000 16 C 3.508790 2.210879 1.543736 2.193183 2.191208 17 H 4.207478 2.552518 2.193193 2.326081 2.917935 18 H 4.184374 2.520488 2.191202 2.918156 2.320299 19 O 4.347460 2.791155 4.247206 4.693327 5.198911 20 O 2.791154 4.347539 3.804292 4.080999 4.654843 21 C 3.930020 3.930052 4.566184 5.021900 5.425772 22 H 4.797215 4.797219 5.536928 5.872808 6.438433 23 H 4.013736 4.013765 4.762927 5.410415 5.461145 16 17 18 19 20 16 C 0.000000 17 H 1.104178 0.000000 18 H 1.104288 1.765727 0.000000 19 O 3.804384 4.081380 4.654890 0.000000 20 O 4.247403 4.693945 5.198884 2.310374 0.000000 21 C 4.566300 5.022364 5.425704 1.439720 1.439715 22 H 5.537065 5.873329 6.438414 2.054981 2.054985 23 H 4.762971 5.410739 5.460929 2.082990 2.082985 21 22 23 21 C 0.000000 22 H 1.098807 0.000000 23 H 1.098855 1.863251 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0316051 1.1594290 1.0527948 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.5197126023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.000416 0.000000 0.000622 Rot= 1.000000 0.000000 0.000102 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113216736564 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001887261 -0.000030049 -0.000175548 2 6 -0.003473600 -0.000324874 -0.000817676 3 6 -0.003463580 0.000328534 -0.000815070 4 6 0.001891683 0.000037646 -0.000172797 5 1 0.001254167 0.000392516 -0.000607065 6 1 0.001254860 -0.000392271 -0.000607579 7 6 0.000106008 0.000310155 -0.000891056 8 1 0.000185870 -0.000354950 -0.000519080 9 6 0.000109010 -0.000312061 -0.000890542 10 1 0.000185954 0.000355522 -0.000520029 11 1 -0.000361073 0.000375476 -0.000033357 12 1 -0.000361227 -0.000375233 -0.000033163 13 6 -0.002508687 0.000417756 0.002181369 14 1 0.000115279 0.000015597 0.000584960 15 1 -0.000445033 -0.000216291 0.000328098 16 6 -0.002520367 -0.000415559 0.002173639 17 1 0.000113375 -0.000015202 0.000582435 18 1 -0.000444778 0.000214470 0.000326958 19 8 0.001812414 -0.000373213 -0.000118761 20 8 0.001815832 0.000364693 -0.000121164 21 6 0.002465382 -0.000002312 0.000042503 22 1 0.000104384 -0.000000167 0.000074637 23 1 0.000276866 -0.000000185 0.000028288 ------------------------------------------------------------------- Cartesian Forces: Max 0.003473600 RMS 0.001057475 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 = 0.000018003 at pt 23 Maximum DWI gradient std dev = 0.180570514 at pt 32 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24711 NET REACTION COORDINATE UP TO THIS POINT = 4.36751 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.638924 -0.671261 1.466623 2 6 0 0.778195 -1.302318 0.096708 3 6 0 0.777958 1.302387 0.097381 4 6 0 0.638811 0.670563 1.466961 5 1 0 0.532518 -1.310780 2.331004 6 1 0 0.532274 1.309618 2.331672 7 6 0 -0.387570 -0.778033 -0.791268 8 1 0 -0.376105 -1.225034 -1.803003 9 6 0 -0.387741 0.778415 -0.790856 10 1 0 -0.376393 1.225950 -1.802361 11 1 0 0.765954 2.408007 0.142727 12 1 0 0.766339 -2.407967 0.141426 13 6 0 2.083378 0.772941 -0.561616 14 1 0 2.180331 1.165340 -1.588108 15 1 0 2.953738 1.157219 -0.001234 16 6 0 2.083626 -0.772310 -0.561804 17 1 0 2.181019 -1.164441 -1.588345 18 1 0 2.953929 -1.156433 -0.001234 19 8 0 -1.675860 -1.155864 -0.261107 20 8 0 -1.676084 1.155746 -0.260469 21 6 0 -2.312176 -0.000278 0.314784 22 1 0 -3.357441 -0.000292 -0.023983 23 1 0 -2.158494 -0.000561 1.402886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514693 0.000000 3 C 2.406126 2.604705 0.000000 4 C 1.341824 2.406092 1.514698 0.000000 5 H 1.080491 2.247779 3.446440 2.164159 0.000000 6 H 2.164155 3.446412 2.247769 1.080494 2.620398 7 C 2.482571 1.556401 2.544858 2.872539 3.298327 8 H 3.468055 2.224249 3.366182 3.913567 4.233552 9 C 2.872596 2.544921 1.556395 2.482574 3.867508 10 H 3.913634 3.366255 2.224273 3.468077 4.934149 11 H 3.354211 3.710630 1.106614 2.188258 4.321160 12 H 2.188270 1.106616 3.710634 3.354199 2.460232 13 C 2.878528 2.538423 1.555222 2.492465 3.887713 14 H 3.883352 3.300595 2.196886 3.457533 4.919949 15 H 3.294890 3.285102 2.182846 2.784118 4.170450 16 C 2.492366 1.555216 2.538438 2.878413 3.326293 17 H 3.457471 2.196890 3.300832 3.883366 4.254440 18 H 2.783746 2.182818 3.284870 3.294432 3.365470 19 O 2.928842 2.484325 3.491810 3.417566 3.408808 20 O 3.417611 3.491868 2.484328 2.928849 4.204451 21 C 3.238201 3.360545 3.360525 3.238188 3.724895 22 H 4.317758 4.337433 4.337421 4.317752 4.732348 23 H 2.877403 3.467682 3.467675 2.877400 3.133627 6 7 8 9 10 6 H 0.000000 7 C 3.867448 0.000000 8 H 4.934081 1.106142 0.000000 9 C 3.298300 1.556448 2.244635 0.000000 10 H 4.233545 2.244634 2.450984 1.106147 0.000000 11 H 2.460192 3.514799 4.276581 2.204122 2.546680 12 H 4.321157 2.204112 2.546628 3.514837 4.276622 13 C 3.326419 2.926405 3.403234 2.481736 2.791978 14 H 4.254596 3.317494 3.506485 2.716674 2.566401 15 H 3.365882 3.941280 4.473182 3.454341 3.786628 16 C 3.887586 2.481833 2.792098 2.926580 3.403486 17 H 4.919945 2.717037 2.566833 3.318012 3.507153 18 H 4.169924 3.454411 3.786847 3.941307 4.473349 19 O 4.204398 1.443440 2.017818 2.383552 3.120436 20 O 3.408771 2.383594 3.120493 1.443440 2.017810 21 C 3.724857 2.352097 3.119843 2.352074 3.119807 22 H 4.732320 3.164450 3.681477 3.164426 3.681433 23 H 3.133600 2.924884 3.867036 2.924871 3.867018 11 12 13 14 15 11 H 0.000000 12 H 4.815974 0.000000 13 C 2.214757 3.513835 0.000000 14 H 2.557435 4.214165 1.103206 0.000000 15 H 2.524202 4.185166 1.104185 1.765332 0.000000 16 C 3.513836 2.214758 1.545251 2.194799 2.189616 17 H 4.214428 2.557300 2.194801 2.329781 2.916525 18 H 4.184876 2.524330 2.189605 2.916720 2.313652 19 O 4.338976 2.773830 4.235855 4.692455 5.181801 20 O 2.773855 4.339010 3.790883 4.078561 4.637074 21 C 3.912074 3.912068 4.548279 5.016202 5.400881 22 H 4.778082 4.778056 5.521725 5.871295 6.416488 23 H 3.992693 3.992685 4.738255 5.397293 5.426502 16 17 18 19 20 16 C 0.000000 17 H 1.103194 0.000000 18 H 1.104181 1.765326 0.000000 19 O 3.790946 4.078866 4.637077 0.000000 20 O 4.235992 4.692949 5.181737 2.311611 0.000000 21 C 4.548353 5.016570 5.400780 1.439419 1.439417 22 H 5.521818 5.871712 6.416430 2.054091 2.054095 23 H 4.738268 5.397541 5.426275 2.082435 2.082430 21 22 23 21 C 0.000000 22 H 1.098791 0.000000 23 H 1.098901 1.863713 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0287543 1.1649374 1.0569573 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.7658480016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.000512 0.000000 0.001043 Rot= 1.000000 0.000000 0.000161 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113736886861 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001282010 0.000186415 0.000248483 2 6 -0.002270905 0.000625942 -0.000891520 3 6 -0.002268344 -0.000626539 -0.000895473 4 6 0.001284643 -0.000180788 0.000248541 5 1 0.000634661 0.000632040 -0.001015889 6 1 0.000635954 -0.000631790 -0.001016721 7 6 0.000537575 -0.000746565 -0.000586319 8 1 0.000381935 -0.000576102 0.000016923 9 6 0.000540723 0.000747372 -0.000585812 10 1 0.000383042 0.000576380 0.000019673 11 1 -0.000126956 0.000105533 0.000032911 12 1 -0.000126776 -0.000104484 0.000033391 13 6 -0.000965596 0.000212549 0.001714548 14 1 -0.000044942 0.000024386 0.000255601 15 1 0.000098387 -0.000063512 0.000091242 16 6 -0.000973237 -0.000210088 0.001707208 17 1 -0.000046176 -0.000024916 0.000250920 18 1 0.000101788 0.000061455 0.000091400 19 8 -0.000128088 -0.000309153 -0.000252547 20 8 -0.000125173 0.000303580 -0.000253510 21 6 0.001001991 -0.000001485 0.000530896 22 1 -0.000033862 -0.000000059 0.000187182 23 1 0.000227346 -0.000000172 0.000068872 ------------------------------------------------------------------- Cartesian Forces: Max 0.002270905 RMS 0.000691203 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 = 0.000026462 at pt 24 Maximum DWI gradient std dev = 0.371253650 at pt 43 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24761 NET REACTION COORDINATE UP TO THIS POINT = 4.61512 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.645805 -0.669285 1.467784 2 6 0 0.766638 -1.302599 0.093238 3 6 0 0.766392 1.302673 0.093880 4 6 0 0.645709 0.668628 1.468122 5 1 0 0.554393 -1.306317 2.330599 6 1 0 0.554216 1.305213 2.331280 7 6 0 -0.384833 -0.778913 -0.794249 8 1 0 -0.358686 -1.234586 -1.793273 9 6 0 -0.384964 0.779296 -0.793807 10 1 0 -0.358936 1.235506 -1.792595 11 1 0 0.743864 2.408412 0.139003 12 1 0 0.744250 -2.408363 0.137759 13 6 0 2.080057 0.773723 -0.549688 14 1 0 2.191801 1.169468 -1.572874 15 1 0 2.943526 1.152231 0.027664 16 6 0 2.080238 -0.773100 -0.549950 17 1 0 2.192235 -1.168459 -1.573226 18 1 0 2.943672 -1.151599 0.027407 19 8 0 -1.677193 -1.155500 -0.268402 20 8 0 -1.677406 1.155361 -0.267757 21 6 0 -2.300621 -0.000290 0.322169 22 1 0 -3.353185 -0.000303 0.008147 23 1 0 -2.119468 -0.000578 1.406732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518244 0.000000 3 C 2.406403 2.605273 0.000000 4 C 1.337914 2.406381 1.518261 0.000000 5 H 1.076390 2.247409 3.443063 2.156992 0.000000 6 H 2.157002 3.443057 2.247440 1.076408 2.611530 7 C 2.488177 1.545239 2.539113 2.876754 3.305295 8 H 3.458766 2.197705 3.356313 3.907395 4.224356 9 C 2.876746 2.539159 1.545165 2.488143 3.872220 10 H 3.907403 3.356376 2.197649 3.458747 4.929073 11 H 3.353728 3.711363 1.106888 2.191583 4.317198 12 H 2.191586 1.106886 3.711362 3.353722 2.461523 13 C 2.865230 2.539594 1.555534 2.477894 3.866558 14 H 3.875140 3.304260 2.197181 3.448027 4.903847 15 H 3.266709 3.281666 2.183330 2.754769 4.129882 16 C 2.477827 1.555508 2.539596 2.865147 3.303042 17 H 3.447950 2.197139 3.304356 3.875104 4.235726 18 H 2.754543 2.183257 3.281528 3.266424 3.322241 19 O 2.940589 2.474819 3.484964 3.426197 3.428925 20 O 3.426186 3.485003 2.474799 2.940586 4.218085 21 C 3.231318 3.340135 3.340120 3.231334 3.727010 22 H 4.309292 4.321592 4.321575 4.309309 4.729548 23 H 2.845634 3.427847 3.427861 2.845665 3.115770 6 7 8 9 10 6 H 0.000000 7 C 3.872250 0.000000 8 H 4.929088 1.098350 0.000000 9 C 3.305272 1.558210 2.248410 0.000000 10 H 4.224340 2.248388 2.470092 1.098354 0.000000 11 H 2.461523 3.507699 4.268576 2.190526 2.514547 12 H 4.317209 2.190565 2.514579 3.507722 4.268614 13 C 3.303128 2.923383 3.395185 2.477086 2.776103 14 H 4.235862 3.322873 3.511842 2.720091 2.561034 15 H 3.322477 3.934823 4.462882 3.448586 3.771808 16 C 3.866474 2.477153 2.776180 2.923461 3.395325 17 H 4.903808 2.720263 2.561248 3.323131 3.512214 18 H 4.129559 3.448616 3.771914 3.934790 4.462947 19 O 4.218132 1.445174 2.017411 2.385235 3.126960 20 O 3.428934 2.385238 3.126991 1.445185 2.017404 21 C 3.727058 2.350083 3.125651 2.350085 3.125630 22 H 4.729598 3.171938 3.706156 3.171946 3.706133 23 H 3.115841 2.908450 3.855277 2.908450 3.855265 11 12 13 14 15 11 H 0.000000 12 H 4.816775 0.000000 13 C 2.220792 3.518897 0.000000 14 H 2.561646 4.221676 1.102728 0.000000 15 H 2.535528 4.186499 1.105524 1.768364 0.000000 16 C 3.518888 2.220787 1.546823 2.198270 2.187649 17 H 4.221791 2.561541 2.198246 2.337927 2.917686 18 H 4.186322 2.535565 2.187632 2.917801 2.303831 19 O 4.327697 2.756450 4.232960 4.698535 5.173425 20 O 2.756472 4.327701 3.787303 4.083417 4.630367 21 C 3.886423 3.886395 4.533164 5.014118 5.377371 22 H 4.754455 4.754422 5.516377 5.883439 6.401351 23 H 3.950827 3.950773 4.697141 5.369739 5.372589 16 17 18 19 20 16 C 0.000000 17 H 1.102699 0.000000 18 H 1.105496 1.768323 0.000000 19 O 3.787319 4.083529 4.630325 0.000000 20 O 4.233024 4.698778 5.173351 2.310862 0.000000 21 C 4.533184 5.014270 5.377268 1.439426 1.439423 22 H 5.516409 5.883622 6.401270 2.054242 2.054244 23 H 4.697119 5.369812 5.372409 2.082192 2.082193 21 22 23 21 C 0.000000 22 H 1.098408 0.000000 23 H 1.099587 1.864966 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0299264 1.1689356 1.0598678 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0773518737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.001489 0.000000 0.003184 Rot= 1.000000 -0.000001 0.000594 0.000001 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113752480323 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003370 -0.004332086 -0.002052449 2 6 0.002766193 0.000165230 0.004480019 3 6 0.002804304 -0.000159812 0.004503465 4 6 0.000002826 0.004342068 -0.002049972 5 1 0.000464654 -0.000905519 0.000616364 6 1 0.000464927 0.000900736 0.000608263 7 6 -0.003026440 0.001805271 0.000439772 8 1 -0.001003877 -0.000994773 -0.004349648 9 6 -0.003054444 -0.001819406 0.000414541 10 1 -0.001005149 0.000998150 -0.004351054 11 1 0.000712979 0.000209970 0.000388313 12 1 0.000713014 -0.000209149 0.000388095 13 6 -0.000106659 0.000248947 0.001149483 14 1 0.000129796 -0.000200148 0.000189407 15 1 -0.000294409 0.000132776 -0.000530181 16 6 -0.000111571 -0.000239993 0.001142967 17 1 0.000131507 0.000195392 0.000174817 18 1 -0.000278896 -0.000136680 -0.000523717 19 8 0.000051969 0.000392448 -0.000816147 20 8 0.000054707 -0.000393019 -0.000815643 21 6 0.000734992 -0.000000617 0.000944400 22 1 -0.000039370 0.000000224 0.000119065 23 1 -0.000114423 -0.000000012 -0.000070160 ------------------------------------------------------------------- Cartesian Forces: Max 0.004503465 RMS 0.001616362 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 = 0.000122183 at pt -1 Maximum DWI gradient std dev = 1.053602264 at pt 25 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23715 NET REACTION COORDINATE UP TO THIS POINT = 4.85228 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648654 -0.675285 1.464627 2 6 0 0.772385 -1.303687 0.099896 3 6 0 0.772238 1.303795 0.100604 4 6 0 0.648566 0.674650 1.464969 5 1 0 0.616841 -1.319330 2.341747 6 1 0 0.616639 1.318246 2.342387 7 6 0 -0.394083 -0.776545 -0.801846 8 1 0 -0.398107 -1.211099 -1.841886 9 6 0 -0.394291 0.776895 -0.801483 10 1 0 -0.398299 1.212044 -1.841170 11 1 0 0.746048 2.409812 0.142418 12 1 0 0.746399 -2.409742 0.141187 13 6 0 2.080513 0.773730 -0.544252 14 1 0 2.212169 1.170448 -1.562548 15 1 0 2.933366 1.154438 0.050448 16 6 0 2.080668 -0.773107 -0.544567 17 1 0 2.212402 -1.169326 -1.563053 18 1 0 2.933536 -1.153969 0.049962 19 8 0 -1.678603 -1.155651 -0.269200 20 8 0 -1.678809 1.155500 -0.268567 21 6 0 -2.297137 -0.000297 0.327199 22 1 0 -3.355243 -0.000314 0.038895 23 1 0 -2.087885 -0.000581 1.409118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507544 0.000000 3 C 2.406780 2.607482 0.000000 4 C 1.349935 2.406776 1.507518 0.000000 5 H 1.088644 2.247295 3.453644 2.178463 0.000000 6 H 2.178452 3.453629 2.247223 1.088622 2.637575 7 C 2.496888 1.565779 2.550006 2.886439 3.346455 8 H 3.509392 2.269172 3.386395 3.948020 4.306347 9 C 2.886488 2.549988 1.565942 2.496960 3.911066 10 H 3.947963 3.386317 2.269155 3.509313 4.993512 11 H 3.357908 3.713835 1.107116 2.183903 4.331309 12 H 2.183893 1.107131 3.713849 3.357893 2.459319 13 C 2.861024 2.538067 1.551900 2.469262 3.853858 14 H 3.874932 3.310293 2.203919 3.443331 4.897712 15 H 3.250799 3.273325 2.166864 2.729721 4.090949 16 C 2.469230 1.551919 2.538062 2.860971 3.282067 17 H 3.443288 2.203883 3.310310 3.874887 4.220875 18 H 2.729671 2.166906 3.273283 3.250720 3.262928 19 O 2.941603 2.483040 3.491740 3.431189 3.480359 20 O 3.431154 3.491664 2.483125 2.941605 4.267146 21 C 3.229092 3.342523 3.342613 3.229124 3.780148 22 H 4.303427 4.328951 4.329042 4.303458 4.777068 23 H 2.819033 3.404892 3.404982 2.819081 3.150307 6 7 8 9 10 6 H 0.000000 7 C 3.910998 0.000000 8 H 4.993540 1.127181 0.000000 9 C 3.346484 1.553440 2.243786 0.000000 10 H 4.306220 2.243813 2.423143 1.127085 0.000000 11 H 2.459294 3.513460 4.284571 2.204028 2.584338 12 H 4.331283 2.203938 2.584419 3.513468 4.284555 13 C 3.282089 2.931438 3.430300 2.488138 2.831718 14 H 4.220909 3.340957 3.544480 2.743672 2.625625 15 H 3.262981 3.940433 4.502822 3.455665 3.831648 16 C 3.853783 2.488091 2.831819 2.931541 3.430347 17 H 4.897646 2.743624 2.625690 3.341049 3.544577 18 H 4.090852 3.455586 3.831736 3.940511 4.502835 19 O 4.267164 1.441327 2.028814 2.380655 3.117090 20 O 3.480323 2.380694 3.117102 1.441294 2.028789 21 C 3.780163 2.344977 3.126865 2.344947 3.126849 22 H 4.777083 3.174563 3.707828 3.174512 3.707826 23 H 3.150356 2.891271 3.858722 2.891278 3.858696 11 12 13 14 15 11 H 0.000000 12 H 4.819554 0.000000 13 C 2.220152 3.519116 0.000000 14 H 2.567575 4.227168 1.100748 0.000000 15 H 2.523644 4.182635 1.107233 1.766956 0.000000 16 C 3.519109 2.220159 1.546837 2.197949 2.190106 17 H 4.227180 2.567534 2.197912 2.339774 2.919427 18 H 4.182605 2.523659 2.190151 2.919498 2.308407 19 O 4.331384 2.760760 4.234278 4.713978 5.168069 20 O 2.760823 4.331338 3.788701 4.100527 4.623195 21 C 3.886354 3.886276 4.530162 5.027488 5.363596 22 H 4.758152 4.758075 5.521471 5.910277 6.393761 23 H 3.930102 3.929997 4.668056 5.356545 5.328509 16 17 18 19 20 16 C 0.000000 17 H 1.100753 0.000000 18 H 1.107206 1.766943 0.000000 19 O 3.788705 4.100507 4.623169 0.000000 20 O 4.234309 4.714025 5.168060 2.311151 0.000000 21 C 4.530165 5.027487 5.363559 1.439834 1.439838 22 H 5.521482 5.910287 6.393730 2.059332 2.059337 23 H 4.668031 5.356513 5.328441 2.078089 2.078099 21 22 23 21 C 0.000000 22 H 1.096680 0.000000 23 H 1.101969 1.866470 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0255358 1.1660906 1.0579861 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.6402576425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Write Up\Exercise 2\mhardst_ex2_endots_tsoptimised_irc_attempt2.chk" B after Tr= 0.002220 0.000000 0.001561 Rot= 1.000000 -0.000002 -0.000576 0.000001 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112564008574 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002851321 0.008986544 0.006757001 2 6 -0.008543163 -0.000028929 -0.008978055 3 6 -0.008599155 0.000011801 -0.009031216 4 6 0.002854012 -0.008992693 0.006751244 5 1 -0.001728436 0.003698310 -0.004271282 6 1 -0.001727185 -0.003691774 -0.004260106 7 6 0.003737067 -0.004657387 -0.005333116 8 1 0.002348023 0.001286961 0.010650907 9 6 0.003813391 0.004675182 -0.005252286 10 1 0.002341272 -0.001284839 0.010613515 11 1 0.000476306 -0.000136499 -0.000249271 12 1 0.000476044 0.000138188 -0.000251295 13 6 0.001892462 -0.000018719 0.002854314 14 1 -0.000873714 0.000146288 -0.000304002 15 1 0.000674574 -0.000600509 -0.001450992 16 6 0.001869157 0.000017754 0.002824487 17 1 -0.000868751 -0.000148638 -0.000304934 18 1 0.000678655 0.000602323 -0.001442581 19 8 -0.001284421 -0.000031234 -0.001057225 20 8 -0.001290380 0.000029757 -0.001056309 21 6 0.001978900 -0.000003328 0.003761282 22 1 0.000023086 0.000000076 -0.000545456 23 1 -0.001099065 0.000001366 -0.000424625 ------------------------------------------------------------------- Cartesian Forces: Max 0.010650907 RMS 0.003943575 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 = 0.000346653 at pt 13 Maximum DWI gradient std dev = 2.739801048 at pt 13 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.06693 NET REACTION COORDINATE UP TO THIS POINT = 4.91921 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000385 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 -0.10818 -4.91921 2 -0.10803 -4.85228 3 -0.10764 -4.61512 4 -0.10706 -4.36751 5 -0.10599 -4.12041 6 -0.10389 -3.86666 7 -0.10037 -3.60964 8 -0.09541 -3.35199 9 -0.08917 -3.09419 10 -0.08186 -2.83635 11 -0.07371 -2.57849 12 -0.06493 -2.32063 13 -0.05572 -2.06278 14 -0.04629 -1.80492 15 -0.03683 -1.54707 16 -0.02760 -1.28923 17 -0.01890 -1.03139 18 -0.01118 -0.77355 19 -0.00505 -0.51572 20 -0.00122 -0.25788 21 0.00000 0.00000 22 -0.00096 0.25774 23 -0.00328 0.51536 24 -0.00631 0.77312 25 -0.00962 1.03090 26 -0.01299 1.28869 27 -0.01628 1.54637 28 -0.01941 1.80347 29 -0.02235 2.06014 30 -0.02503 2.31584 31 -0.02755 2.57321 32 -0.02986 2.83064 33 -0.03197 3.08807 34 -0.03388 3.34547 35 -0.03561 3.60294 36 -0.03716 3.86047 37 -0.03856 4.11810 38 -0.03981 4.37580 39 -0.04094 4.63354 40 -0.04194 4.89131 41 -0.04284 5.14908 42 -0.04365 5.40684 43 -0.04437 5.66453 44 -0.04502 5.92200 45 -0.04560 6.17873 46 -0.04613 6.43417 47 -0.04659 6.68859 48 -0.04700 6.94292 49 -0.04737 7.19709 50 -0.04771 7.45196 51 -0.04801 7.70729 52 -0.04829 7.96261 53 -0.04853 8.21812 54 -0.04875 8.47382 55 -0.04894 8.72949 56 -0.04913 8.98374 57 -0.04929 9.23536 58 -0.04935 9.33501 -------------------------------------------------------------------------- Total number of points: 57 Total number of gradient calculations: 58 Total number of Hessian calculations: 1 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648654 -0.675285 1.464627 2 6 0 0.772385 -1.303687 0.099896 3 6 0 0.772238 1.303795 0.100604 4 6 0 0.648566 0.674650 1.464969 5 1 0 0.616841 -1.319330 2.341747 6 1 0 0.616639 1.318246 2.342387 7 6 0 -0.394083 -0.776545 -0.801846 8 1 0 -0.398107 -1.211099 -1.841886 9 6 0 -0.394291 0.776895 -0.801483 10 1 0 -0.398299 1.212044 -1.841170 11 1 0 0.746048 2.409812 0.142418 12 1 0 0.746399 -2.409742 0.141187 13 6 0 2.080513 0.773730 -0.544252 14 1 0 2.212169 1.170448 -1.562548 15 1 0 2.933366 1.154438 0.050448 16 6 0 2.080668 -0.773107 -0.544567 17 1 0 2.212402 -1.169326 -1.563053 18 1 0 2.933536 -1.153969 0.049962 19 8 0 -1.678603 -1.155651 -0.269200 20 8 0 -1.678809 1.155500 -0.268567 21 6 0 -2.297137 -0.000297 0.327199 22 1 0 -3.355243 -0.000314 0.038895 23 1 0 -2.087885 -0.000581 1.409118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507544 0.000000 3 C 2.406780 2.607482 0.000000 4 C 1.349935 2.406776 1.507518 0.000000 5 H 1.088644 2.247295 3.453644 2.178463 0.000000 6 H 2.178452 3.453629 2.247223 1.088622 2.637575 7 C 2.496888 1.565779 2.550006 2.886439 3.346455 8 H 3.509392 2.269172 3.386395 3.948020 4.306347 9 C 2.886488 2.549988 1.565942 2.496960 3.911066 10 H 3.947963 3.386317 2.269155 3.509313 4.993512 11 H 3.357908 3.713835 1.107116 2.183903 4.331309 12 H 2.183893 1.107131 3.713849 3.357893 2.459319 13 C 2.861024 2.538067 1.551900 2.469262 3.853858 14 H 3.874932 3.310293 2.203919 3.443331 4.897712 15 H 3.250799 3.273325 2.166864 2.729721 4.090949 16 C 2.469230 1.551919 2.538062 2.860971 3.282067 17 H 3.443288 2.203883 3.310310 3.874887 4.220875 18 H 2.729671 2.166906 3.273283 3.250720 3.262928 19 O 2.941603 2.483040 3.491740 3.431189 3.480359 20 O 3.431154 3.491664 2.483125 2.941605 4.267146 21 C 3.229092 3.342523 3.342613 3.229124 3.780148 22 H 4.303427 4.328951 4.329042 4.303458 4.777068 23 H 2.819033 3.404892 3.404982 2.819081 3.150307 6 7 8 9 10 6 H 0.000000 7 C 3.910998 0.000000 8 H 4.993540 1.127181 0.000000 9 C 3.346484 1.553440 2.243786 0.000000 10 H 4.306220 2.243813 2.423143 1.127085 0.000000 11 H 2.459294 3.513460 4.284571 2.204028 2.584338 12 H 4.331283 2.203938 2.584419 3.513468 4.284555 13 C 3.282089 2.931438 3.430300 2.488138 2.831718 14 H 4.220909 3.340957 3.544480 2.743672 2.625625 15 H 3.262981 3.940433 4.502822 3.455665 3.831648 16 C 3.853783 2.488091 2.831819 2.931541 3.430347 17 H 4.897646 2.743624 2.625690 3.341049 3.544577 18 H 4.090852 3.455586 3.831736 3.940511 4.502835 19 O 4.267164 1.441327 2.028814 2.380655 3.117090 20 O 3.480323 2.380694 3.117102 1.441294 2.028789 21 C 3.780163 2.344977 3.126865 2.344947 3.126849 22 H 4.777083 3.174563 3.707828 3.174512 3.707826 23 H 3.150356 2.891271 3.858722 2.891278 3.858696 11 12 13 14 15 11 H 0.000000 12 H 4.819554 0.000000 13 C 2.220152 3.519116 0.000000 14 H 2.567575 4.227168 1.100748 0.000000 15 H 2.523644 4.182635 1.107233 1.766956 0.000000 16 C 3.519109 2.220159 1.546837 2.197949 2.190106 17 H 4.227180 2.567534 2.197912 2.339774 2.919427 18 H 4.182605 2.523659 2.190151 2.919498 2.308407 19 O 4.331384 2.760760 4.234278 4.713978 5.168069 20 O 2.760823 4.331338 3.788701 4.100527 4.623195 21 C 3.886354 3.886276 4.530162 5.027488 5.363596 22 H 4.758152 4.758075 5.521471 5.910277 6.393761 23 H 3.930102 3.929997 4.668056 5.356545 5.328509 16 17 18 19 20 16 C 0.000000 17 H 1.100753 0.000000 18 H 1.107206 1.766943 0.000000 19 O 3.788705 4.100507 4.623169 0.000000 20 O 4.234309 4.714025 5.168060 2.311151 0.000000 21 C 4.530165 5.027487 5.363559 1.439834 1.439838 22 H 5.521482 5.910287 6.393730 2.059332 2.059337 23 H 4.668031 5.356513 5.328441 2.078089 2.078099 21 22 23 21 C 0.000000 22 H 1.096680 0.000000 23 H 1.101969 1.866470 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0255358 1.1660906 1.0579861 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.15876 -1.10479 -1.04341 -0.96030 -0.95845 Alpha occ. eigenvalues -- -0.95035 -0.85590 -0.79935 -0.77564 -0.76311 Alpha occ. eigenvalues -- -0.66146 -0.63703 -0.63500 -0.61673 -0.58511 Alpha occ. eigenvalues -- -0.55483 -0.54074 -0.51684 -0.51293 -0.50806 Alpha occ. eigenvalues -- -0.48958 -0.48636 -0.47181 -0.46775 -0.44095 Alpha occ. eigenvalues -- -0.42003 -0.41452 -0.37776 -0.37678 -0.34889 Alpha virt. eigenvalues -- 0.03609 0.06237 0.08326 0.11243 0.12536 Alpha virt. eigenvalues -- 0.12700 0.13372 0.13623 0.14055 0.15013 Alpha virt. eigenvalues -- 0.15617 0.16672 0.17150 0.18838 0.19089 Alpha virt. eigenvalues -- 0.19430 0.19974 0.20071 0.20799 0.20941 Alpha virt. eigenvalues -- 0.21330 0.22444 0.22448 0.22534 0.22720 Alpha virt. eigenvalues -- 0.22886 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.160176 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.116836 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.116822 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.160184 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853532 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853535 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.903768 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860920 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.903778 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860934 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859575 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859565 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.272275 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.866895 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.858911 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.272254 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.866901 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858912 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.485772 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.485754 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.772422 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.867066 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.883214 Mulliken charges: 1 1 C -0.160176 2 C -0.116836 3 C -0.116822 4 C -0.160184 5 H 0.146468 6 H 0.146465 7 C 0.096232 8 H 0.139080 9 C 0.096222 10 H 0.139066 11 H 0.140425 12 H 0.140435 13 C -0.272275 14 H 0.133105 15 H 0.141089 16 C -0.272254 17 H 0.133099 18 H 0.141088 19 O -0.485772 20 O -0.485754 21 C 0.227578 22 H 0.132934 23 H 0.116786 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013707 2 C 0.023599 3 C 0.023602 4 C -0.013719 7 C 0.235312 9 C 0.235289 13 C 0.001920 16 C 0.001933 19 O -0.485772 20 O -0.485754 21 C 0.477298 APT charges: 1 1 C -0.160176 2 C -0.116836 3 C -0.116822 4 C -0.160184 5 H 0.146468 6 H 0.146465 7 C 0.096232 8 H 0.139080 9 C 0.096222 10 H 0.139066 11 H 0.140425 12 H 0.140435 13 C -0.272275 14 H 0.133105 15 H 0.141089 16 C -0.272254 17 H 0.133099 18 H 0.141088 19 O -0.485772 20 O -0.485754 21 C 0.227578 22 H 0.132934 23 H 0.116786 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013707 2 C 0.023599 3 C 0.023602 4 C -0.013719 7 C 0.235312 9 C 0.235289 13 C 0.001920 16 C 0.001933 19 O -0.485772 20 O -0.485754 21 C 0.477298 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2974 Y= 0.0001 Z= -0.0989 Tot= 2.2995 N-N= 3.876402576425D+02 E-N=-6.990027135823D+02 KE=-3.763650464611D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 46.516 0.001 62.134 -4.602 0.005 43.865 This type of calculation cannot be archived. BE LIKE A POSTAGE STAMP. STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 0 hours 2 minutes 32.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 13:22:29 2018.