Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4032. 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 05-Dec-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC. chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,recorrect=never,calcfc,reverse) ram1 geom= connectivity ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=3,26=1,38=1,42=50,44=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=700000,71=2,116=1,140=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=10,22=3,26=1,42=50,44=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=700000,71=2,116=1,135=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=10,22=3,26=1,42=50,44=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; -------------- JS_endo_ts_IRC -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.84523 0.6978 1.4362 C 0.84551 -0.69946 1.43549 C 1.30343 -1.3574 0.29617 C 2.4021 -0.76101 -0.51556 C 2.40159 0.76196 -0.51511 C 1.30308 1.35715 0.29773 C -1.46695 -1.13952 -0.24351 C -0.27729 -0.70424 -1.02656 C -0.27722 0.70421 -1.02645 C -1.46663 1.13974 -0.24336 O -2.15471 0.00018 0.21832 O -1.94887 2.21976 0.05794 O -1.94927 -2.21942 0.05808 H 1.15248 2.44412 0.19283 H 1.15361 -2.4444 0.19029 H 2.35258 1.14528 -1.56894 H 3.37606 1.13014 -0.08729 H 2.35413 -1.14376 -1.56961 H 3.37639 -1.12872 -0.08692 H 0.34789 -1.25571 2.24441 H 0.34771 1.25305 2.24586 H 0.14306 1.34919 -1.80222 H 0.14177 -1.34868 -1.80347 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 = 50 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 0.845231 0.697795 1.436200 2 6 0 0.845514 -0.699459 1.435492 3 6 0 1.303432 -1.357400 0.296170 4 6 0 2.402099 -0.761014 -0.515564 5 6 0 2.401594 0.761962 -0.515106 6 6 0 1.303076 1.357148 0.297726 7 6 0 -1.466954 -1.139516 -0.243512 8 6 0 -0.277290 -0.704235 -1.026555 9 6 0 -0.277215 0.704210 -1.026451 10 6 0 -1.466628 1.139738 -0.243357 11 8 0 -2.154711 0.000180 0.218322 12 8 0 -1.948873 2.219755 0.057944 13 8 0 -1.949269 -2.219421 0.058082 14 1 0 1.152478 2.444123 0.192834 15 1 0 1.153611 -2.444396 0.190288 16 1 0 2.352582 1.145278 -1.568937 17 1 0 3.376057 1.130139 -0.087285 18 1 0 2.354134 -1.143760 -1.569607 19 1 0 3.376389 -1.128724 -0.086924 20 1 0 0.347889 -1.255711 2.244411 21 1 0 0.347710 1.253049 2.245863 22 1 0 0.143060 1.349190 -1.802217 23 1 0 0.141769 -1.348679 -1.803472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397254 0.000000 3 C 2.394461 1.393065 0.000000 4 C 2.891599 2.496671 1.490523 0.000000 5 C 2.496794 2.891707 2.521076 1.522976 0.000000 6 C 1.393015 2.394474 2.714548 2.521092 1.490531 7 C 3.397550 2.891403 2.830860 3.897031 4.319149 8 C 3.048098 2.705991 2.162154 2.728271 3.096406 9 C 2.706395 3.048273 2.915134 3.096225 2.727788 10 C 2.891525 3.398114 3.768291 4.319028 3.896114 11 O 3.312030 3.312453 3.715890 4.677876 4.677408 12 O 3.467415 4.269432 4.840483 5.305172 4.623863 13 O 4.268324 3.466750 3.373400 4.624978 5.305393 14 H 2.165646 3.394191 3.805922 3.512305 2.211591 15 H 3.394224 2.165701 1.102369 2.211498 3.512232 16 H 3.391636 3.834176 3.292831 2.178531 1.122450 17 H 2.985466 3.474180 3.260470 2.169902 1.126128 18 H 3.834448 3.391748 2.151916 1.122409 2.178532 19 H 3.473160 2.984518 2.120426 1.126137 2.169852 20 H 2.171806 1.100635 2.172337 3.475912 3.987937 21 H 1.100631 2.171819 3.395460 3.987787 3.475997 22 H 3.377085 3.895275 3.615981 3.348387 2.665045 23 H 3.895945 3.377519 2.399590 2.667049 3.349851 6 7 8 9 10 6 C 0.000000 7 C 3.768201 0.000000 8 C 2.915575 1.489270 0.000000 9 C 2.162659 2.329763 1.408445 0.000000 10 C 2.830424 2.279254 2.329841 1.489169 0.000000 11 O 3.715368 1.408974 2.360218 2.360108 1.408971 12 O 3.372945 3.407026 3.538368 2.503444 1.220565 13 O 4.840147 1.220566 2.503545 3.538304 3.407016 14 H 1.102360 4.460302 3.666511 2.560854 2.958276 15 H 3.805998 2.959435 2.560536 3.666256 4.460910 16 H 2.151925 4.643909 3.260537 2.721151 4.042717 17 H 2.120617 5.350747 4.194532 3.796030 4.845209 18 H 3.293356 4.044658 2.722587 3.260983 4.644516 19 H 3.259776 4.845886 3.796376 4.194184 5.350253 20 H 3.395438 3.081707 3.375529 3.864011 3.901235 21 H 2.172280 3.900559 3.863975 3.376358 3.082349 22 H 2.399054 3.348935 2.234927 1.092906 2.250558 23 H 3.617342 2.250603 1.092940 2.234650 3.348600 11 12 13 14 15 11 O 0.000000 12 O 2.234861 0.000000 13 O 2.234840 4.439176 0.000000 14 H 4.112299 3.112381 5.602467 0.000000 15 H 4.113603 5.603323 3.113833 4.888520 0.000000 16 H 4.982091 4.722685 5.698624 2.496214 4.173507 17 H 5.653282 5.437208 6.292836 2.597946 4.218248 18 H 4.983470 5.698949 4.725007 4.174096 2.496025 19 H 5.653377 6.292195 5.438132 4.217734 2.597803 20 H 3.456198 4.704744 3.314469 4.306403 2.506308 21 H 3.455823 3.315992 4.703248 2.506240 4.306503 22 H 3.343973 2.931598 4.535806 2.489585 4.402566 23 H 3.343784 4.535347 2.931896 4.403648 2.489879 16 17 18 19 20 16 H 0.000000 17 H 1.800840 0.000000 18 H 2.289039 2.900383 0.000000 19 H 2.900970 2.258863 1.800994 0.000000 20 H 4.932055 4.505429 4.310949 3.824011 0.000000 21 H 4.310896 3.824862 4.932367 4.504180 2.508760 22 H 2.231140 3.666230 3.340323 4.420034 4.816914 23 H 3.341036 4.421590 2.234109 3.668472 4.054194 21 22 23 21 H 0.000000 22 H 4.054390 0.000000 23 H 4.817522 2.697870 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2578348 0.8582711 0.6510378 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6354455472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515046472587E-01 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.78D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.14D-04 Max=7.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.93D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.83D-05 Max=4.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.44D-06 Max=8.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.45D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.10D-07 Max=4.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=7.87D-08 Max=1.32D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=2.10D-08 Max=2.69D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.83D-09 Max=3.63D-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 -- -1.55278 -1.45884 -1.44115 -1.36647 -1.22987 Alpha occ. eigenvalues -- -1.19319 -1.18303 -0.97000 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60026 -0.58564 -0.57161 Alpha occ. eigenvalues -- -0.55236 -0.54618 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47291 -0.45832 -0.45297 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34505 Alpha virt. eigenvalues -- -0.03569 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09390 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13823 0.14165 Alpha virt. eigenvalues -- 0.14323 0.14626 0.15076 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150407 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150354 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083425 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140041 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140029 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083442 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.678890 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.206728 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.207063 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.678853 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.258676 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.265295 13 O 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.265255 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861248 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861279 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.909899 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.900632 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909865 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 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 H 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 H 0.900628 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.847272 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.847272 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826704 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826743 Mulliken charges: 1 1 C -0.150407 2 C -0.150354 3 C -0.083425 4 C -0.140041 5 C -0.140029 6 C -0.083442 7 C 0.321110 8 C -0.206728 9 C -0.207063 10 C 0.321147 11 O -0.258676 12 O -0.265295 13 O -0.265255 14 H 0.138752 15 H 0.138721 16 H 0.090101 17 H 0.099368 18 H 0.090135 19 H 0.099372 20 H 0.152728 21 H 0.152728 22 H 0.173296 23 H 0.173257 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002321 2 C 0.002374 3 C 0.055296 4 C 0.049466 5 C 0.049440 6 C 0.055310 7 C 0.321110 8 C -0.033470 9 C -0.033767 10 C 0.321147 11 O -0.258676 12 O -0.265295 13 O -0.265255 APT charges: 1 1 C -0.150407 2 C -0.150354 3 C -0.083425 4 C -0.140041 5 C -0.140029 6 C -0.083442 7 C 0.321110 8 C -0.206728 9 C -0.207063 10 C 0.321147 11 O -0.258676 12 O -0.265295 13 O -0.265255 14 H 0.138752 15 H 0.138721 16 H 0.090101 17 H 0.099368 18 H 0.090135 19 H 0.099372 20 H 0.152728 21 H 0.152728 22 H 0.173296 23 H 0.173257 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002321 2 C 0.002374 3 C 0.055296 4 C 0.049466 5 C 0.049440 6 C 0.055310 7 C 0.321110 8 C -0.033470 9 C -0.033767 10 C 0.321147 11 O -0.258676 12 O -0.265295 13 O -0.265255 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8563 Y= -0.0010 Z= -1.9286 Tot= 6.1657 N-N= 4.686354455472D+02 E-N=-8.394739698257D+02 KE=-4.711733640784D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.315 -0.008 116.029 0.797 -0.008 72.226 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 0.000035323 0.000008557 0.000021454 2 6 -0.000024843 -0.000009262 -0.000017062 3 6 0.000002474 -0.000009115 0.000024188 4 6 0.000002217 0.000009872 0.000017870 5 6 0.000014902 0.000014387 -0.000001534 6 6 0.000011397 -0.000014941 -0.000010069 7 6 0.000021707 0.000008203 0.000039397 8 6 -0.000035376 0.000005263 -0.000064520 9 6 0.000022942 0.000031845 0.000020436 10 6 -0.000023826 -0.000016347 -0.000017090 11 8 -0.000002625 -0.000012337 -0.000004350 12 8 -0.000009138 0.000010608 0.000007220 13 8 -0.000010683 0.000002055 -0.000021827 14 1 0.000017771 0.000004741 0.000002756 15 1 0.000000273 0.000001183 0.000000968 16 1 -0.000011714 -0.000013503 0.000010343 17 1 -0.000005273 0.000002828 0.000007703 18 1 -0.000015766 0.000009939 -0.000002148 19 1 0.000002491 -0.000008021 -0.000017037 20 1 0.000011001 -0.000000743 0.000004662 21 1 -0.000006712 -0.000001134 -0.000000067 22 1 -0.000022765 -0.000009657 -0.000029779 23 1 0.000026223 -0.000014422 0.000028487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064520 RMS 0.000017600 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 0.2589 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 0.926128 0.693037 1.427886 2 6 0 0.926409 -0.694699 1.427183 3 6 0 1.372837 -1.353442 0.271466 4 6 0 2.484675 -0.761075 -0.526986 5 6 0 2.484175 0.762028 -0.526530 6 6 0 1.372501 1.353208 0.273031 7 6 0 -1.383755 -1.139522 -0.255181 8 6 0 -0.183192 -0.710637 -1.025702 9 6 0 -0.183134 0.710610 -1.025598 10 6 0 -1.383435 1.139749 -0.255034 11 8 0 -2.071897 0.000182 0.205513 12 8 0 -1.867153 2.219512 0.046397 13 8 0 -1.867549 -2.219171 0.046535 14 1 0 1.231252 2.442865 0.179976 15 1 0 1.232392 -2.443132 0.177438 16 1 0 2.438801 1.144640 -1.581007 17 1 0 3.455676 1.131436 -0.094358 18 1 0 2.440358 -1.143115 -1.581671 19 1 0 3.455992 -1.130025 -0.093988 20 1 0 0.441284 -1.258419 2.238499 21 1 0 0.441100 1.255759 2.239949 22 1 0 0.210148 1.342993 -1.827316 23 1 0 0.208821 -1.342439 -1.828558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387736 0.000000 3 C 2.392683 1.403183 0.000000 4 C 2.892237 2.500275 1.491512 0.000000 5 C 2.500402 2.892349 2.519342 1.523104 0.000000 6 C 1.403126 2.392694 2.706650 2.519355 1.491513 7 C 3.395077 2.892244 2.814591 3.896390 4.318612 8 C 3.036608 2.692232 2.125340 2.714549 3.087518 9 C 2.692649 3.036794 2.892012 3.087341 2.714084 10 C 2.892378 3.395648 3.753697 4.318491 3.895483 11 O 3.310951 3.311370 3.701735 4.677436 4.676974 12 O 3.470023 4.266519 4.828477 5.305759 4.624561 13 O 4.265410 3.469353 3.361575 4.625670 5.305983 14 H 2.170778 3.390097 3.800048 3.512278 2.212279 15 H 3.390129 2.170831 1.102719 2.212180 3.512205 16 H 3.397876 3.836627 3.287606 2.178260 1.122663 17 H 2.984633 3.470886 3.262923 2.170624 1.125633 18 H 3.836898 3.397988 2.148943 1.122622 2.178260 19 H 3.469851 2.983666 2.126736 1.125641 2.170573 20 H 2.168029 1.100618 2.178541 3.474292 3.987606 21 H 1.100615 2.168040 3.398675 3.987449 3.474382 22 H 3.395793 3.906018 3.609362 3.360273 2.683424 23 H 3.906677 3.396226 2.401075 2.685440 3.361741 6 7 8 9 10 6 C 0.000000 7 C 3.753619 0.000000 8 C 2.892463 1.489629 0.000000 9 C 2.125881 2.336240 1.421247 0.000000 10 C 2.814178 2.279270 2.336330 1.489514 0.000000 11 O 3.701231 1.408794 2.363971 2.363845 1.408792 12 O 3.361132 3.407011 3.545545 2.502375 1.220955 13 O 4.828159 1.220956 2.502484 3.545467 3.407001 14 H 1.102707 4.456581 3.660448 2.540591 2.953630 15 H 3.800126 2.954790 2.540268 3.660204 4.457198 16 H 2.148942 4.646197 3.259642 2.715033 4.045703 17 H 2.126917 5.348197 4.183539 3.779583 4.841785 18 H 3.288141 4.047645 2.716460 3.260096 4.646808 19 H 3.262221 4.842440 3.779900 4.183190 5.347697 20 H 3.398650 3.092466 3.368241 3.862811 3.911331 21 H 2.178478 3.910645 3.862762 3.369074 3.093109 22 H 2.400547 3.342904 2.239352 1.094226 2.247862 23 H 3.610726 2.247885 1.094270 2.239058 3.342531 11 12 13 14 15 11 O 0.000000 12 O 2.234427 0.000000 13 O 2.234404 4.438683 0.000000 14 H 4.108301 3.109316 5.599549 0.000000 15 H 4.109609 5.600410 3.110776 4.885997 0.000000 16 H 4.984760 4.727053 5.701646 2.498924 4.173686 17 H 5.650108 5.434725 6.291514 2.596761 4.218341 18 H 4.986141 5.701975 4.729378 4.174277 2.498738 19 H 5.650188 6.290865 5.435630 4.217827 2.596598 20 H 3.468888 4.714891 3.325427 4.308256 2.505468 21 H 3.468510 3.326939 4.713393 2.505404 4.308351 22 H 3.338152 2.931597 4.529586 2.506310 4.404402 23 H 3.337926 4.529086 2.931884 4.405462 2.506640 16 17 18 19 20 16 H 0.000000 17 H 1.801204 0.000000 18 H 2.287756 2.901130 0.000000 19 H 2.901725 2.261462 1.801357 0.000000 20 H 4.934916 4.498910 4.313154 3.813849 0.000000 21 H 4.313103 3.814723 4.935222 4.497644 2.514179 22 H 2.250979 3.685289 3.348867 4.433481 4.832351 23 H 3.349576 4.435040 2.253984 3.687544 4.074562 21 22 23 21 H 0.000000 22 H 4.074751 0.000000 23 H 4.832943 2.685432 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2599213 0.8603920 0.6521357 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8350702603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.154842 0.000006 -0.021637 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.523815001115E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 -0.000757947 -0.002677996 0.002129768 2 6 -0.000819338 0.002674615 0.002093554 3 6 -0.007509489 0.002175821 -0.008264466 4 6 0.000408313 -0.000058418 0.000084022 5 6 0.000424150 0.000082295 0.000063786 6 6 -0.007488885 -0.002192569 -0.008294031 7 6 0.000518916 -0.000060644 -0.000049952 8 6 0.007499979 -0.004712357 0.006821362 9 6 0.007549066 0.004744449 0.006908022 10 6 0.000469363 0.000051969 -0.000110534 11 8 0.000611484 -0.000012955 -0.001085380 12 8 -0.000168587 -0.000256082 -0.000139693 13 8 -0.000169951 0.000268886 -0.000169077 14 1 -0.000063873 -0.000090810 -0.000010227 15 1 -0.000081057 0.000096962 -0.000011616 16 1 0.000179851 -0.000049235 -0.000005712 17 1 -0.000126067 0.000055148 0.000190760 18 1 0.000176037 0.000045716 -0.000017928 19 1 -0.000119134 -0.000060778 0.000166448 20 1 0.000650078 -0.000103819 0.000224898 21 1 0.000632160 0.000101851 0.000220137 22 1 -0.000931359 -0.000596178 -0.000402255 23 1 -0.000883710 0.000574126 -0.000341887 ------------------------------------------------------------------- Cartesian Forces: Max 0.008294031 RMS 0.002803289 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 = 0.000007255 at pt 26 Maximum DWI gradient std dev = 0.060031782 at pt 4 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 0.25885 # 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 0.924975 0.688372 1.431153 2 6 0 0.925179 -0.690031 1.430424 3 6 0 1.360377 -1.349683 0.258014 4 6 0 2.485347 -0.761139 -0.526901 5 6 0 2.484886 0.762100 -0.526434 6 6 0 1.360042 1.349431 0.259523 7 6 0 -1.382763 -1.139501 -0.255431 8 6 0 -0.171088 -0.717535 -1.013818 9 6 0 -0.170983 0.717549 -1.013651 10 6 0 -1.382523 1.139727 -0.255356 11 8 0 -2.071140 0.000171 0.204186 12 8 0 -1.867420 2.219269 0.046265 13 8 0 -1.867812 -2.218923 0.046366 14 1 0 1.229678 2.441948 0.179510 15 1 0 1.230622 -2.442196 0.176958 16 1 0 2.442608 1.143800 -1.581585 17 1 0 3.453558 1.132731 -0.090448 18 1 0 2.443989 -1.142222 -1.582299 19 1 0 3.453929 -1.131417 -0.090412 20 1 0 0.453362 -1.261301 2.244175 21 1 0 0.453023 1.258621 2.245537 22 1 0 0.194625 1.336134 -1.840848 23 1 0 0.193893 -1.335844 -1.841437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378403 0.000000 3 C 2.391547 1.413889 0.000000 4 C 2.893063 2.504057 1.492659 0.000000 5 C 2.504177 2.893210 2.517838 1.523239 0.000000 6 C 1.413860 2.391552 2.699115 2.517793 1.492635 7 C 3.392836 2.893220 2.798682 3.896040 4.318361 8 C 3.025857 2.678969 2.088673 2.701043 3.079133 9 C 2.679373 3.025947 2.869782 3.078885 2.700556 10 C 2.893541 3.393428 3.739547 4.318269 3.895245 11 O 3.309950 3.310281 3.687860 4.677141 4.676720 12 O 3.472611 4.263629 4.816735 5.306405 4.625353 13 O 4.262588 3.471876 3.349863 4.626420 5.306655 14 H 2.175887 3.386266 3.794695 3.512191 2.212644 15 H 3.386278 2.175903 1.103173 2.212624 3.512186 16 H 3.404000 3.838975 3.282196 2.177838 1.122865 17 H 2.984369 3.468172 3.265764 2.171329 1.125068 18 H 3.839189 3.404080 2.145695 1.122854 2.177835 19 H 3.467333 2.983679 2.133541 1.125069 2.171305 20 H 2.164405 1.100523 2.185251 3.472461 3.987169 21 H 1.100520 2.164390 3.402468 3.987002 3.472582 22 H 3.414527 3.916666 3.602474 3.372302 2.702313 23 H 3.916857 3.414224 2.401785 2.703525 3.373314 6 7 8 9 10 6 C 0.000000 7 C 3.739377 0.000000 8 C 2.870210 1.490424 0.000000 9 C 2.089087 2.343490 1.435084 0.000000 10 C 2.798346 2.279228 2.343557 1.490327 0.000000 11 O 3.687354 1.408532 2.368297 2.368197 1.408532 12 O 3.349420 3.406941 3.553327 2.501297 1.221274 13 O 4.816392 1.221273 2.501406 3.553272 3.406916 14 H 1.103173 4.454301 3.656297 2.521713 2.951014 15 H 3.794734 2.951907 2.521348 3.655959 4.454839 16 H 2.145673 4.648184 3.258579 2.708338 4.048522 17 H 2.133600 5.346051 4.173027 3.763240 4.838897 18 H 3.282619 4.050261 2.709642 3.258863 4.648684 19 H 3.265183 4.839513 3.763605 4.172653 5.345705 20 H 3.402475 3.103904 3.361568 3.862524 3.922125 21 H 2.185219 3.921216 3.862395 3.362209 3.104485 22 H 2.402069 3.336236 2.243944 1.095706 2.244940 23 H 3.603420 2.244952 1.095660 2.243833 3.336044 11 12 13 14 15 11 O 0.000000 12 O 2.234018 0.000000 13 O 2.233971 4.438192 0.000000 14 H 4.105884 3.107951 5.597847 0.000000 15 H 4.107009 5.598589 3.109212 4.884145 0.000000 16 H 4.987062 4.731054 5.704196 2.501568 4.173818 17 H 5.647282 5.432501 6.290412 2.594720 4.218182 18 H 4.988284 5.704392 4.733230 4.174302 2.501436 19 H 5.647447 6.289875 5.433443 4.217711 2.594749 20 H 3.482237 4.725591 3.336953 4.310402 2.504402 21 H 3.481696 3.338277 4.723975 2.504381 4.310420 22 H 3.331765 2.931408 4.522572 2.525075 4.406882 23 H 3.331648 4.522306 2.931597 4.407810 2.524429 16 17 18 19 20 16 H 0.000000 17 H 1.801564 0.000000 18 H 2.286022 2.901769 0.000000 19 H 2.902237 2.264148 1.801616 0.000000 20 H 4.937414 4.492553 4.314937 3.804020 0.000000 21 H 4.314916 3.804719 4.937643 4.491589 2.519922 22 H 2.271043 3.704851 3.356894 4.447010 4.847786 23 H 3.357510 4.448060 2.273230 3.706172 4.094521 21 22 23 21 H 0.000000 22 H 4.095280 0.000000 23 H 4.847860 2.671978 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2617892 0.8623786 0.6531540 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0138694965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= -0.000063 -0.000003 -0.000081 Rot= 1.000000 0.000001 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.550913904596E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 -0.001458937 -0.004309680 0.003760287 2 6 -0.001478885 0.004306049 0.003765138 3 6 -0.015471104 0.004633908 -0.016363638 4 6 0.000762377 -0.000117232 0.000101518 5 6 0.000786727 0.000114245 0.000113227 6 6 -0.015466715 -0.004626930 -0.016391314 7 6 0.001022653 -0.000176688 -0.000042549 8 6 0.015308128 -0.008916340 0.013916862 9 6 0.015319797 0.008948398 0.013897041 10 6 0.000995248 0.000176521 -0.000064599 11 8 0.001235079 -0.000004683 -0.002280299 12 8 -0.000355279 -0.000591266 -0.000319698 13 8 -0.000349020 0.000592224 -0.000337439 14 1 -0.000142450 -0.000241729 -0.000020083 15 1 -0.000145008 0.000239183 -0.000019102 16 1 0.000411415 -0.000085849 -0.000040186 17 1 -0.000262330 0.000125325 0.000393247 18 1 0.000404402 0.000087690 -0.000042127 19 1 -0.000261434 -0.000129693 0.000386513 20 1 0.001343520 -0.000222046 0.000445902 21 1 0.001340729 0.000224229 0.000447150 22 1 -0.001780277 -0.001210839 -0.000641568 23 1 -0.001758635 0.001185204 -0.000664283 ------------------------------------------------------------------- Cartesian Forces: Max 0.016391314 RMS 0.005607161 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 = 0.000010022 at pt 49 Maximum DWI gradient std dev = 0.039912661 at pt 55 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 0.51763 # 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 0.923806 0.684474 1.434164 2 6 0 0.923998 -0.686134 1.433441 3 6 0 1.347676 -1.345856 0.244526 4 6 0 2.485934 -0.761205 -0.526811 5 6 0 2.485491 0.762163 -0.526336 6 6 0 1.347345 1.345609 0.246015 7 6 0 -1.381830 -1.139515 -0.255492 8 6 0 -0.158749 -0.724410 -1.001959 9 6 0 -0.158646 0.724432 -1.001791 10 6 0 -1.381608 1.139741 -0.255430 11 8 0 -2.070397 0.000168 0.202768 12 8 0 -1.867678 2.218969 0.046084 13 8 0 -1.868067 -2.218623 0.046177 14 1 0 1.228234 2.440748 0.179079 15 1 0 1.229164 -2.441001 0.176541 16 1 0 2.446735 1.142979 -1.582137 17 1 0 3.451127 1.134100 -0.086326 18 1 0 2.448054 -1.141385 -1.582863 19 1 0 3.451492 -1.132821 -0.086351 20 1 0 0.466184 -1.264371 2.249814 21 1 0 0.465834 1.261697 2.251171 22 1 0 0.179873 1.328442 -1.852168 23 1 0 0.179189 -1.328191 -1.852778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370608 0.000000 3 C 2.391055 1.424168 0.000000 4 C 2.894073 2.507562 1.494125 0.000000 5 C 2.507680 2.894227 2.516465 1.523367 0.000000 6 C 1.424143 2.391063 2.691466 2.516408 1.494093 7 C 3.390845 2.893941 2.782588 3.895681 4.318091 8 C 3.015224 2.665517 2.051642 2.687279 3.070524 9 C 2.665929 3.015323 2.847527 3.070265 2.686809 10 C 2.894293 3.391449 3.725204 4.318000 3.894921 11 O 3.309058 3.309376 3.673793 4.676765 4.676360 12 O 3.474742 4.261202 4.804775 5.306938 4.626017 13 O 4.260169 3.473997 3.337974 4.627063 5.307195 14 H 2.180003 3.382806 3.789053 3.511779 2.212681 15 H 3.382818 2.180019 1.103635 2.212667 3.511788 16 H 3.409929 3.841627 3.277031 2.177421 1.123049 17 H 2.983522 3.465447 3.268661 2.172050 1.124455 18 H 3.841815 3.409998 2.142893 1.123039 2.177417 19 H 3.464639 2.982872 2.140305 1.124458 2.172028 20 H 2.161643 1.100189 2.191997 3.470190 3.986408 21 H 1.100193 2.161630 3.406406 3.986241 3.470316 22 H 3.430468 3.925235 3.593294 3.382472 2.719260 23 H 3.925464 3.430192 2.400908 2.720429 3.383498 6 7 8 9 10 6 C 0.000000 7 C 3.725016 0.000000 8 C 2.847935 1.491795 0.000000 9 C 2.052045 2.351051 1.448842 0.000000 10 C 2.782267 2.279257 2.351117 1.491701 0.000000 11 O 3.673287 1.408192 2.372927 2.372828 1.408191 12 O 3.337530 3.406819 3.561224 2.500495 1.221437 13 O 4.804431 1.221435 2.500606 3.561170 3.406790 14 H 1.103629 4.451917 3.651958 2.502724 2.948337 15 H 3.789091 2.949204 2.502368 3.651637 4.452465 16 H 2.142863 4.650557 3.257652 2.701850 4.051713 17 H 2.140347 5.343726 4.162168 3.746513 4.835696 18 H 3.277422 4.053385 2.703098 3.257884 4.651014 19 H 3.268106 4.836285 3.746862 4.161793 5.343406 20 H 3.406413 3.115655 3.355016 3.862472 3.933236 21 H 2.191974 3.932307 3.862328 3.355650 3.116242 22 H 2.401178 3.328529 2.247604 1.096615 2.241295 23 H 3.594263 2.241362 1.096653 2.247571 3.328408 11 12 13 14 15 11 O 0.000000 12 O 2.233545 0.000000 13 O 2.233494 4.437592 0.000000 14 H 4.103407 3.106694 5.595934 0.000000 15 H 4.104521 5.596675 3.107939 4.881750 0.000000 16 H 4.989628 4.735296 5.706951 2.504163 4.173768 17 H 5.644165 5.429932 6.289048 2.592108 4.217531 18 H 4.990794 5.707101 4.737416 4.174216 2.504036 19 H 5.644335 6.288530 5.430860 4.217075 2.592141 20 H 3.496242 4.736772 3.348932 4.312374 2.503010 21 H 3.495694 3.350233 4.735158 2.502994 4.312394 22 H 3.324273 2.930677 4.514360 2.542095 4.407423 23 H 3.324221 4.514166 2.930897 4.408383 2.541442 16 17 18 19 20 16 H 0.000000 17 H 1.801758 0.000000 18 H 2.284364 2.902345 0.000000 19 H 2.902788 2.266920 1.801807 0.000000 20 H 4.939815 4.485543 4.316520 3.793025 0.000000 21 H 4.316517 3.793698 4.940022 4.484627 2.526069 22 H 2.290410 3.722508 3.364107 4.458634 4.861164 23 H 3.364772 4.459687 2.292488 3.723762 4.113114 21 22 23 21 H 0.000000 22 H 4.113833 0.000000 23 H 4.861284 2.656634 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2636785 0.8644077 0.6541695 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.2048965012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= -0.000033 -0.000001 -0.000036 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.594628164964E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 -0.001829779 -0.004994623 0.004467003 2 6 -0.001842734 0.004993759 0.004475365 3 6 -0.022556613 0.007035364 -0.022821070 4 6 0.000865803 -0.000125244 0.000076087 5 6 0.000891629 0.000118943 0.000087895 6 6 -0.022544129 -0.007026084 -0.022842426 7 6 0.001714444 -0.000189517 0.000192140 8 6 0.021842010 -0.011441788 0.020221893 9 6 0.021824341 0.011437325 0.020240180 10 6 0.001687061 0.000188853 0.000174261 11 8 0.001759327 -0.000003825 -0.003515145 12 8 -0.000590087 -0.000854149 -0.000521482 13 8 -0.000582088 0.000854443 -0.000537895 14 1 -0.000230662 -0.000334246 -0.000078390 15 1 -0.000231045 0.000334657 -0.000076114 16 1 0.000637553 -0.000127156 -0.000069627 17 1 -0.000419571 0.000207527 0.000627783 18 1 0.000630735 0.000128947 -0.000070684 19 1 -0.000421422 -0.000211686 0.000621413 20 1 0.001947168 -0.000378657 0.000677560 21 1 0.001947362 0.000378882 0.000675826 22 1 -0.002249400 -0.001513017 -0.001011134 23 1 -0.002249901 0.001521294 -0.000993440 ------------------------------------------------------------------- Cartesian Forces: Max 0.022842426 RMS 0.007933040 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 = 0.000015172 at pt 36 Maximum DWI gradient std dev = 0.028058152 at pt 28 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 0.77641 # 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 0.922763 0.681439 1.436654 2 6 0 0.922949 -0.683100 1.435937 3 6 0 1.334552 -1.341752 0.231212 4 6 0 2.486336 -0.761253 -0.526775 5 6 0 2.485907 0.762207 -0.526293 6 6 0 1.334228 1.341511 0.232690 7 6 0 -1.380729 -1.139560 -0.255294 8 6 0 -0.146170 -0.730750 -0.989920 9 6 0 -0.146076 0.730773 -0.989746 10 6 0 -1.380522 1.139786 -0.255241 11 8 0 -2.069640 0.000167 0.201170 12 8 0 -1.867958 2.218609 0.045838 13 8 0 -1.868343 -2.218263 0.045924 14 1 0 1.226404 2.439074 0.178199 15 1 0 1.227333 -2.439329 0.175675 16 1 0 2.451324 1.142146 -1.582705 17 1 0 3.448090 1.135669 -0.081597 18 1 0 2.452602 -1.140541 -1.583436 19 1 0 3.448443 -1.134418 -0.081660 20 1 0 0.479619 -1.267602 2.255309 21 1 0 0.479268 1.264931 2.256660 22 1 0 0.166154 1.320204 -1.861649 23 1 0 0.165498 -1.319945 -1.862198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364539 0.000000 3 C 2.390807 1.433387 0.000000 4 C 2.895026 2.510482 1.496038 0.000000 5 C 2.510599 2.895185 2.515169 1.523461 0.000000 6 C 1.433363 2.390816 2.683263 2.515106 1.495999 7 C 3.388924 2.894055 2.765921 3.894998 4.317527 8 C 3.004190 2.651427 2.014205 2.673111 3.061324 9 C 2.651843 3.004295 2.824598 3.061058 2.672660 10 C 2.894428 3.389539 3.710295 4.317438 3.894266 11 O 3.308327 3.308639 3.659258 4.676172 4.675780 12 O 3.476404 4.259278 4.792347 5.307291 4.626508 13 O 4.258247 3.475653 3.325828 4.627536 5.307553 14 H 2.182932 3.379640 3.782744 3.510913 2.212360 15 H 3.379648 2.182945 1.104199 2.212343 3.510926 16 H 3.415447 3.844431 3.272189 2.176957 1.123190 17 H 2.981390 3.462249 3.271468 2.172894 1.123843 18 H 3.844602 3.415509 2.140904 1.123179 2.176951 19 H 3.461455 2.980756 2.146954 1.123846 2.172870 20 H 2.159938 1.099798 2.198495 3.467462 3.985302 21 H 1.099800 2.159923 3.410094 3.985129 3.467587 22 H 3.443731 3.931925 3.582070 3.390811 2.734189 23 H 3.932101 3.443399 2.397817 2.735284 3.391799 6 7 8 9 10 6 C 0.000000 7 C 3.710099 0.000000 8 C 2.824999 1.493632 0.000000 9 C 2.014609 2.358376 1.461523 0.000000 10 C 2.765617 2.279346 2.358449 1.493534 0.000000 11 O 3.658759 1.407813 2.377535 2.377429 1.407810 12 O 3.325388 3.406666 3.568762 2.500193 1.221516 13 O 4.792006 1.221514 2.500309 3.568701 3.406635 14 H 1.104192 4.448785 3.646402 2.483161 2.944840 15 H 3.782780 2.945696 2.482814 3.646095 4.449344 16 H 2.140866 4.653261 3.256703 2.695796 4.055269 17 H 2.146989 5.340818 4.150575 3.729169 4.831734 18 H 3.272561 4.056894 2.697000 3.256902 4.653690 19 H 3.270924 4.832296 3.729494 4.150196 5.340509 20 H 3.410105 3.127366 3.348333 3.862044 3.944427 21 H 2.198471 3.943486 3.861890 3.348960 3.127959 22 H 2.398146 3.320190 2.250304 1.097784 2.237253 23 H 3.582992 2.237297 1.097797 2.250266 3.320055 11 12 13 14 15 11 O 0.000000 12 O 2.233000 0.000000 13 O 2.232947 4.436872 0.000000 14 H 4.100330 3.105028 5.593366 0.000000 15 H 4.101442 5.594110 3.106270 4.878404 0.000000 16 H 4.992539 4.739949 5.710017 2.506638 4.173370 17 H 5.640449 5.426726 6.287255 2.588870 4.216463 18 H 4.993667 5.710137 4.742031 4.173795 2.506512 19 H 5.640613 6.286745 5.427633 4.216021 2.588888 20 H 3.510761 4.748320 3.361259 4.314108 2.501380 21 H 3.510214 3.362544 4.746711 2.501365 4.314121 22 H 3.316097 2.929718 4.505414 2.556752 4.405778 23 H 3.316027 4.505209 2.929917 4.406696 2.556060 16 17 18 19 20 16 H 0.000000 17 H 1.801918 0.000000 18 H 2.282688 2.903041 0.000000 19 H 2.903468 2.270087 1.801962 0.000000 20 H 4.942151 4.477573 4.317960 3.780619 0.000000 21 H 4.317963 3.781277 4.942336 4.476675 2.532533 22 H 2.309008 3.738146 3.370536 4.468439 4.872817 23 H 3.371203 4.469450 2.311003 3.739313 4.129804 21 22 23 21 H 0.000000 22 H 4.130564 0.000000 23 H 4.872887 2.640150 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2657811 0.8665756 0.6552372 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4258223094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= -0.000010 0.000000 0.000001 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.651448867226E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 -0.001983227 -0.004987413 0.004485029 2 6 -0.001993724 0.004986045 0.004495662 3 6 -0.028256611 0.009101476 -0.027587788 4 6 0.000650165 -0.000114994 0.000016872 5 6 0.000679219 0.000107778 0.000028661 6 6 -0.028238830 -0.009087747 -0.027610707 7 6 0.002504924 -0.000178296 0.000699642 8 6 0.026906319 -0.012792641 0.025199560 9 6 0.026886332 0.012793673 0.025204087 10 6 0.002477764 0.000176864 0.000683090 11 8 0.002161801 -0.000004121 -0.004739207 12 8 -0.000797439 -0.001126912 -0.000790158 13 8 -0.000788069 0.001127182 -0.000805718 14 1 -0.000344768 -0.000421969 -0.000180800 15 1 -0.000344769 0.000422133 -0.000178055 16 1 0.000847439 -0.000149821 -0.000085214 17 1 -0.000608738 0.000282712 0.000867059 18 1 0.000840864 0.000151375 -0.000086139 19 1 -0.000610781 -0.000287528 0.000861383 20 1 0.002451389 -0.000508812 0.000827651 21 1 0.002451421 0.000509722 0.000826931 22 1 -0.002445860 -0.001772698 -0.001066733 23 1 -0.002444821 0.001773991 -0.001065109 ------------------------------------------------------------------- Cartesian Forces: Max 0.028256611 RMS 0.009715247 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 = 0.000020935 at pt 47 Maximum DWI gradient std dev = 0.021756978 at pt 38 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 1.03519 # 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 0.921857 0.679074 1.438627 2 6 0 0.922039 -0.680736 1.437914 3 6 0 1.321062 -1.337379 0.218085 4 6 0 2.486519 -0.761287 -0.526783 5 6 0 2.486104 0.762238 -0.526296 6 6 0 1.320748 1.337145 0.219554 7 6 0 -1.379426 -1.139615 -0.254843 8 6 0 -0.133440 -0.736536 -0.977714 9 6 0 -0.133356 0.736558 -0.977539 10 6 0 -1.379231 1.139839 -0.254797 11 8 0 -2.068873 0.000165 0.199399 12 8 0 -1.868254 2.218195 0.045524 13 8 0 -1.868635 -2.217849 0.045606 14 1 0 1.224129 2.436982 0.176814 15 1 0 1.225058 -2.437237 0.174306 16 1 0 2.456348 1.141357 -1.583255 17 1 0 3.444421 1.137403 -0.076248 18 1 0 2.457590 -1.139744 -1.583991 19 1 0 3.444761 -1.136179 -0.076341 20 1 0 0.493562 -1.270942 2.260553 21 1 0 0.493212 1.268276 2.261900 22 1 0 0.153849 1.311637 -1.869034 23 1 0 0.153187 -1.311365 -1.869585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359810 0.000000 3 C 2.390641 1.441659 0.000000 4 C 2.895797 2.512791 1.498332 0.000000 5 C 2.512908 2.895962 2.513924 1.523525 0.000000 6 C 1.441635 2.390651 2.674524 2.513853 1.498287 7 C 3.386941 2.893568 2.748710 3.893920 4.316602 8 C 2.992709 2.636742 1.976493 2.658597 3.051575 9 C 2.637164 2.992824 2.801083 3.051306 2.658167 10 C 2.893958 3.387567 3.694835 4.316512 3.893212 11 O 3.307729 3.308036 3.644316 4.675334 4.674955 12 O 3.477693 4.257733 4.779500 5.307438 4.626794 13 O 4.256703 3.476939 3.313480 4.627804 5.307706 14 H 2.184898 3.376655 3.775831 3.509644 2.211721 15 H 3.376660 2.184908 1.104908 2.211699 3.509660 16 H 3.420547 3.847284 3.267695 2.176488 1.123290 17 H 2.977959 3.458428 3.274115 2.173840 1.123238 18 H 3.847439 3.420601 2.139680 1.123279 2.176480 19 H 3.457646 2.977335 2.153431 1.123240 2.173815 20 H 2.159065 1.099395 2.204732 3.464226 3.983788 21 H 1.099398 2.159049 3.413496 3.983610 3.464351 22 H 3.454069 3.936442 3.568717 3.397058 2.746670 23 H 3.936619 3.453749 2.392275 2.747753 3.398052 6 7 8 9 10 6 C 0.000000 7 C 3.694635 0.000000 8 C 2.801475 1.495826 0.000000 9 C 1.976905 2.365376 1.473094 0.000000 10 C 2.748421 2.279454 2.365457 1.495725 0.000000 11 O 3.643824 1.407399 2.382063 2.381949 1.407394 12 O 3.313045 3.406474 3.575896 2.500355 1.221552 13 O 4.779164 1.221550 2.500475 3.575827 3.406440 14 H 1.104900 4.444870 3.639662 2.463075 2.940467 15 H 3.775865 2.941314 2.462732 3.639369 4.445438 16 H 2.139636 4.656251 3.255789 2.690227 4.059122 17 H 2.153459 5.337247 4.138282 3.711266 4.826956 18 H 3.268051 4.060705 2.691391 3.255963 4.656656 19 H 3.273579 4.827490 3.711564 4.137901 5.336947 20 H 3.413507 3.138877 3.341421 3.861130 3.955528 21 H 2.204708 3.954581 3.860967 3.342047 3.139475 22 H 2.392593 3.311372 2.252110 1.099076 2.232848 23 H 3.569636 2.232889 1.099099 2.252075 3.311230 11 12 13 14 15 11 O 0.000000 12 O 2.232394 0.000000 13 O 2.232339 4.436045 0.000000 14 H 4.096639 3.102892 5.590157 0.000000 15 H 4.097749 5.590904 3.104132 4.874219 0.000000 16 H 4.995779 4.744964 5.713400 2.508954 4.172700 17 H 5.636107 5.422864 6.284993 2.585081 4.215020 18 H 4.996873 5.713493 4.747012 4.173107 2.508830 19 H 5.636264 6.284489 5.423750 4.214590 2.585083 20 H 3.525641 4.760106 3.373811 4.315599 2.499551 21 H 3.525096 3.375084 4.758504 2.499539 4.315608 22 H 3.307396 2.928529 4.495950 2.568540 4.401907 23 H 3.307319 4.495738 2.928726 4.402814 2.567876 16 17 18 19 20 16 H 0.000000 17 H 1.802047 0.000000 18 H 2.281101 2.903880 0.000000 19 H 2.904293 2.273582 1.802089 0.000000 20 H 4.944348 4.468594 4.319158 3.766804 0.000000 21 H 4.319170 3.767452 4.944514 4.467709 2.539219 22 H 2.326407 3.751307 3.376054 4.476121 4.882480 23 H 3.376741 4.477136 2.328367 3.752449 4.144337 21 22 23 21 H 0.000000 22 H 4.145077 0.000000 23 H 4.882554 2.623002 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2681215 0.8688890 0.6563632 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6788257057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000015 0.000000 0.000038 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.718126639961E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 -0.001973008 -0.004491904 0.004001794 2 6 -0.001981636 0.004491347 0.004013263 3 6 -0.032796485 0.010859656 -0.031000699 4 6 0.000182257 -0.000092851 -0.000069804 5 6 0.000213674 0.000084666 -0.000058131 6 6 -0.032773224 -0.010842972 -0.031023075 7 6 0.003367937 -0.000169506 0.001392167 8 6 0.030759194 -0.013303184 0.029105046 9 6 0.030734580 0.013300075 0.029115718 10 6 0.003339823 0.000167127 0.001376533 11 8 0.002475863 -0.000004323 -0.005925073 12 8 -0.000960375 -0.001415316 -0.001112791 13 8 -0.000950004 0.001415343 -0.001127645 14 1 -0.000483051 -0.000525420 -0.000312947 15 1 -0.000482961 0.000525526 -0.000309952 16 1 0.001039449 -0.000154701 -0.000088242 17 1 -0.000816345 0.000349010 0.001105281 18 1 0.001032887 0.000156077 -0.000089027 19 1 -0.000818861 -0.000354293 0.001099910 20 1 0.002862815 -0.000605630 0.000895519 21 1 0.002862927 0.000606670 0.000894956 22 1 -0.002417354 -0.001954965 -0.000944557 23 1 -0.002418103 0.001959567 -0.000938245 ------------------------------------------------------------------- Cartesian Forces: Max 0.032796485 RMS 0.011067487 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 = 0.000017732 at pt 35 Maximum DWI gradient std dev = 0.016424771 at pt 38 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 1.29398 # 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 0.921079 0.677248 1.440115 2 6 0 0.921257 -0.678911 1.439407 3 6 0 1.307289 -1.332783 0.205144 4 6 0 2.486460 -0.761308 -0.526830 5 6 0 2.486058 0.762255 -0.526339 6 6 0 1.306984 1.332556 0.206603 7 6 0 -1.377902 -1.139669 -0.254136 8 6 0 -0.120624 -0.741821 -0.965366 9 6 0 -0.120550 0.741843 -0.965187 10 6 0 -1.377718 1.139893 -0.254097 11 8 0 -2.068097 0.000164 0.197458 12 8 0 -1.868561 2.217733 0.045139 13 8 0 -1.868939 -2.217387 0.045216 14 1 0 1.221385 2.434512 0.174909 15 1 0 1.222315 -2.434767 0.172415 16 1 0 2.461742 1.140658 -1.583759 17 1 0 3.440125 1.139260 -0.070315 18 1 0 2.462952 -1.139038 -1.584497 19 1 0 3.440451 -1.138062 -0.070434 20 1 0 0.507852 -1.274341 2.265424 21 1 0 0.507502 1.271679 2.266769 22 1 0 0.143137 1.302929 -1.874413 23 1 0 0.142479 -1.302643 -1.874943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356159 0.000000 3 C 2.390510 1.449129 0.000000 4 C 2.896332 2.514506 1.500938 0.000000 5 C 2.514622 2.896501 2.512717 1.523563 0.000000 6 C 1.449104 2.390521 2.665339 2.512639 1.500887 7 C 3.384818 2.892494 2.731022 3.892405 4.315275 8 C 2.980812 2.621528 1.938624 2.643782 3.041345 9 C 2.621954 2.980936 2.777133 3.041072 2.643370 10 C 2.892898 3.385453 3.678898 4.315185 3.891721 11 O 3.307236 3.307540 3.629055 4.674230 4.673863 12 O 3.478669 4.256479 4.766318 5.307357 4.626846 13 O 4.255450 3.477912 3.300988 4.627840 5.307630 14 H 2.186071 3.373786 3.768395 3.508007 2.210789 15 H 3.373788 2.186078 1.105740 2.210763 3.508026 16 H 3.425231 3.850125 3.263563 2.176048 1.123351 17 H 2.973289 3.453940 3.276563 2.174865 1.122646 18 H 3.850266 3.425279 2.139138 1.123340 2.176040 19 H 3.453165 2.972672 2.159686 1.122648 2.174838 20 H 2.158840 1.098974 2.210716 3.460459 3.981828 21 H 1.098976 2.158824 3.416603 3.981646 3.460584 22 H 3.461613 3.938853 3.553418 3.401208 2.756612 23 H 3.939010 3.461280 2.384209 2.757663 3.402191 6 7 8 9 10 6 C 0.000000 7 C 3.678695 0.000000 8 C 2.777520 1.498293 0.000000 9 C 1.939043 2.372049 1.483664 0.000000 10 C 2.730749 2.279562 2.372138 1.498188 0.000000 11 O 3.628571 1.406957 2.386494 2.386372 1.406949 12 O 3.300560 3.406239 3.582648 2.500911 1.221560 13 O 4.765987 1.221558 2.501036 3.582572 3.406202 14 H 1.105730 4.440174 3.631846 2.442486 2.935204 15 H 3.768429 2.936043 2.442149 3.631566 4.440751 16 H 2.139086 4.659469 3.254957 2.685128 4.063183 17 H 2.159708 5.332982 4.125350 3.692850 4.821347 18 H 3.263906 4.064729 2.686255 3.255109 4.659854 19 H 3.276032 4.821854 3.693124 4.124967 5.332689 20 H 3.416616 3.149982 3.334151 3.859628 3.966343 21 H 2.210692 3.965389 3.859458 3.334774 3.150585 22 H 2.384543 3.302294 2.253206 1.100473 2.228230 23 H 3.554319 2.228258 1.100488 2.253167 3.302139 11 12 13 14 15 11 O 0.000000 12 O 2.231732 0.000000 13 O 2.231675 4.435120 0.000000 14 H 4.092341 3.100258 5.586330 0.000000 15 H 4.093449 5.587080 3.101497 4.869279 0.000000 16 H 4.999290 4.750255 5.717064 2.511067 4.171808 17 H 5.631141 5.418356 6.282244 2.580818 4.213225 18 H 5.000355 5.717135 4.752271 4.172201 2.510942 19 H 5.631290 6.281745 5.419220 4.212806 2.580804 20 H 3.540672 4.771957 3.386413 4.316824 2.497545 21 H 3.540128 3.387673 4.770361 2.497536 4.316829 22 H 3.298394 2.927196 4.486207 2.577367 4.395963 23 H 3.298302 4.485983 2.927383 4.396847 2.576708 16 17 18 19 20 16 H 0.000000 17 H 1.802152 0.000000 18 H 2.279697 2.904868 0.000000 19 H 2.905269 2.277322 1.802191 0.000000 20 H 4.946323 4.458628 4.320025 3.751659 0.000000 21 H 4.320044 3.752302 4.946473 4.457753 2.546020 22 H 2.342379 3.761873 3.380650 4.481635 4.890152 23 H 3.381344 4.482638 2.344295 3.762973 4.156553 21 22 23 21 H 0.000000 22 H 4.157298 0.000000 23 H 4.890210 2.605572 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2706919 0.8713470 0.6575467 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9634795679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000039 0.000000 0.000072 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.792281137286E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 -0.001856363 -0.003841520 0.003217340 2 6 -0.001863585 0.003841990 0.003229019 3 6 -0.036431703 0.012355767 -0.033447320 4 6 -0.000454292 -0.000064454 -0.000168758 5 6 -0.000420704 0.000055358 -0.000157142 6 6 -0.036405268 -0.012337396 -0.033471504 7 6 0.004275844 -0.000155909 0.002173844 8 6 0.033684025 -0.013294739 0.032241102 9 6 0.033658566 0.013293645 0.032248739 10 6 0.004247301 0.000152756 0.002159170 11 8 0.002735891 -0.000004709 -0.007051371 12 8 -0.001079595 -0.001699249 -0.001465905 13 8 -0.001068196 0.001699051 -0.001480087 14 1 -0.000635223 -0.000627725 -0.000459399 15 1 -0.000635275 0.000628044 -0.000456299 16 1 0.001211685 -0.000145180 -0.000081569 17 1 -0.001031249 0.000404549 0.001334975 18 1 0.001205108 0.000146420 -0.000082172 19 1 -0.001034204 -0.000410272 0.001329785 20 1 0.003192242 -0.000680722 0.000906606 21 1 0.003192409 0.000681911 0.000906152 22 1 -0.002243604 -0.002075571 -0.000713078 23 1 -0.002243811 0.002077955 -0.000712125 ------------------------------------------------------------------- Cartesian Forces: Max 0.036431703 RMS 0.012112828 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 = 0.000013147 at pt 35 Maximum DWI gradient std dev = 0.012120675 at pt 38 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 1.55278 # 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 0.920417 0.675836 1.441159 2 6 0 0.920593 -0.677498 1.440456 3 6 0 1.293298 -1.328004 0.192386 4 6 0 2.486149 -0.761317 -0.526911 5 6 0 2.485759 0.762260 -0.526416 6 6 0 1.293004 1.327785 0.193836 7 6 0 -1.376153 -1.139719 -0.253185 8 6 0 -0.107777 -0.746666 -0.952893 9 6 0 -0.107713 0.746687 -0.952712 10 6 0 -1.375980 1.139942 -0.253150 11 8 0 -2.067310 0.000163 0.195357 12 8 0 -1.868872 2.217225 0.044682 13 8 0 -1.869247 -2.216879 0.044755 14 1 0 1.218171 2.431718 0.172505 15 1 0 1.219100 -2.431972 0.170024 16 1 0 2.467451 1.140079 -1.584194 17 1 0 3.435215 1.141204 -0.063834 18 1 0 2.468631 -1.138454 -1.584933 19 1 0 3.435527 -1.140033 -0.063978 20 1 0 0.522383 -1.277765 2.269859 21 1 0 0.522034 1.275108 2.271202 22 1 0 0.134070 1.294219 -1.877923 23 1 0 0.133406 -1.293920 -1.878452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353335 0.000000 3 C 2.390367 1.455935 0.000000 4 C 2.896589 2.515656 1.503801 0.000000 5 C 2.515774 2.896763 2.511542 1.523577 0.000000 6 C 1.455910 2.390379 2.655790 2.511457 1.503744 7 C 3.382496 2.890867 2.712924 3.890437 4.313531 8 C 2.968533 2.605850 1.900693 2.628713 3.030705 9 C 2.606279 2.968665 2.752894 3.030430 2.628321 10 C 2.891283 3.383140 3.662555 4.313441 3.889775 11 O 3.306822 3.307123 3.613547 4.672848 4.672493 12 O 3.479391 4.255435 4.752872 5.307037 4.626650 13 O 4.254406 3.478632 3.288402 4.627628 5.307315 14 H 2.186610 3.370976 3.760526 3.506055 2.209606 15 H 3.370974 2.186614 1.106684 2.209575 3.506076 16 H 3.429518 3.852903 3.259801 2.175661 1.123377 17 H 2.967454 3.448752 3.278787 2.175948 1.122072 18 H 3.853032 3.429560 2.139205 1.123366 2.175654 19 H 3.447984 2.966842 2.165687 1.122074 2.175919 20 H 2.159105 1.098545 2.216468 3.456157 3.979410 21 H 1.098548 2.159088 3.419433 3.979222 3.456283 22 H 3.466561 3.939280 3.536389 3.403342 2.764054 23 H 3.939434 3.466235 2.373790 2.765091 3.404327 6 7 8 9 10 6 C 0.000000 7 C 3.662350 0.000000 8 C 2.753275 1.500953 0.000000 9 C 1.901119 2.378405 1.493353 0.000000 10 C 2.712666 2.279661 2.378501 1.500845 0.000000 11 O 3.613073 1.406491 2.390815 2.390686 1.406482 12 O 3.287980 3.405962 3.589048 2.501791 1.221551 13 O 4.752547 1.221549 2.501920 3.588965 3.405922 14 H 1.106672 4.434738 3.623091 2.421448 2.929076 15 H 3.760558 2.929908 2.421116 3.622822 4.435322 16 H 2.139146 4.662870 3.254251 2.680484 4.067387 17 H 2.165705 5.328014 4.111846 3.673975 4.814919 18 H 3.260131 4.068897 2.681576 3.254384 4.663236 19 H 3.278261 4.815399 3.674223 4.111461 5.327726 20 H 3.419447 3.160577 3.326455 3.857511 3.976765 21 H 2.216443 3.975807 3.857334 3.327075 3.161184 22 H 2.374119 3.293115 2.253748 1.101938 2.223497 23 H 3.537284 2.223520 1.101960 2.253711 3.292952 11 12 13 14 15 11 O 0.000000 12 O 2.231019 0.000000 13 O 2.230960 4.434105 0.000000 14 H 4.087465 3.097125 5.581929 0.000000 15 H 4.088570 5.582680 3.098361 4.863691 0.000000 16 H 5.003025 4.755752 5.720978 2.512970 4.170756 17 H 5.625561 5.413219 6.279000 2.576154 4.211109 18 H 5.004062 5.721028 4.757738 4.171135 2.512845 19 H 5.625701 6.278506 5.414060 4.210700 2.576123 20 H 3.555723 4.783771 3.398958 4.317787 2.495378 21 H 3.555183 3.400207 4.782183 2.495373 4.317788 22 H 3.289247 2.925770 4.476358 2.583299 4.388152 23 H 3.289146 4.476126 2.925953 4.389022 2.582663 16 17 18 19 20 16 H 0.000000 17 H 1.802238 0.000000 18 H 2.278534 2.906006 0.000000 19 H 2.906396 2.281237 1.802276 0.000000 20 H 4.948028 4.447711 4.320499 3.735261 0.000000 21 H 4.320527 3.735900 4.948162 4.446843 2.552874 22 H 2.356841 3.769866 3.384363 4.485041 4.895915 23 H 3.385071 4.486046 2.358728 3.770941 4.166539 21 22 23 21 H 0.000000 22 H 4.167268 0.000000 23 H 4.895975 2.588139 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2734767 0.8739433 0.6587854 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2783306224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000062 0.000000 0.000101 Rot= 1.000000 0.000000 -0.000033 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.872223334566E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 -0.001679680 -0.003195724 0.002295948 2 6 -0.001685861 0.003197481 0.002307839 3 6 -0.039314852 0.013595489 -0.035189761 4 6 -0.001190812 -0.000033992 -0.000266865 5 6 -0.001155477 0.000024028 -0.000255332 6 6 -0.039286843 -0.013576495 -0.035216084 7 6 0.005191470 -0.000136814 0.002981594 8 6 0.035867457 -0.013015420 0.034759840 9 6 0.035841834 0.013013477 0.034772921 10 6 0.005162303 0.000132905 0.002967895 11 8 0.002967535 -0.000005060 -0.008105529 12 8 -0.001155733 -0.001968098 -0.001832435 13 8 -0.001143390 0.001967598 -0.001845998 14 1 -0.000790216 -0.000721487 -0.000606701 15 1 -0.000790494 0.000721855 -0.000603541 16 1 0.001362250 -0.000124584 -0.000066563 17 1 -0.001245153 0.000448740 0.001550165 18 1 0.001355562 0.000125688 -0.000067050 19 1 -0.001248464 -0.000454864 0.001545041 20 1 0.003455242 -0.000737577 0.000874450 21 1 0.003455461 0.000738899 0.000874010 22 1 -0.001985679 -0.002144204 -0.000438663 23 1 -0.001986460 0.002148160 -0.000435182 ------------------------------------------------------------------- Cartesian Forces: Max 0.039314852 RMS 0.012924338 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 = 0.000010043 at pt 35 Maximum DWI gradient std dev = 0.008901320 at pt 29 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 1.81159 # 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 0.919863 0.674738 1.441806 2 6 0 0.920037 -0.676399 1.441107 3 6 0 1.279150 -1.323084 0.179804 4 6 0 2.485587 -0.761315 -0.527020 5 6 0 2.485210 0.762254 -0.526521 6 6 0 1.278866 1.322872 0.181244 7 6 0 -1.374181 -1.139763 -0.252002 8 6 0 -0.094948 -0.751135 -0.940314 9 6 0 -0.094893 0.751156 -0.940127 10 6 0 -1.374018 1.139983 -0.251973 11 8 0 -2.066506 0.000161 0.193101 12 8 0 -1.869181 2.216676 0.044153 13 8 0 -1.869553 -2.216330 0.044223 14 1 0 1.214504 2.428657 0.169642 15 1 0 1.215431 -2.428908 0.167175 16 1 0 2.473430 1.139639 -1.584539 17 1 0 3.429710 1.143208 -0.056844 18 1 0 2.474581 -1.138009 -1.585280 19 1 0 3.430007 -1.142062 -0.057010 20 1 0 0.537102 -1.281199 2.273830 21 1 0 0.536754 1.278548 2.275172 22 1 0 0.126566 1.285591 -1.879805 23 1 0 0.125902 -1.285279 -1.880322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351136 0.000000 3 C 2.390194 1.462207 0.000000 4 C 2.896552 2.516284 1.506876 0.000000 5 C 2.516402 2.896731 2.510401 1.523569 0.000000 6 C 1.462182 2.390208 2.645957 2.510308 1.506814 7 C 3.379947 2.888731 2.694482 3.888016 4.311372 8 C 2.955918 2.589778 1.862777 2.613442 3.019733 9 C 2.590208 2.956057 2.728500 3.019454 2.613067 10 C 2.889158 3.380600 3.645880 4.311280 3.887377 11 O 3.306466 3.306764 3.597856 4.671185 4.670841 12 O 3.479911 4.254539 4.739229 5.306475 4.626200 13 O 4.253511 3.479151 3.275760 4.627162 5.306757 14 H 2.186653 3.368190 3.752312 3.503842 2.208219 15 H 3.368184 2.186653 1.107730 2.208183 3.503865 16 H 3.433434 3.855588 3.256412 2.175343 1.123370 17 H 2.960532 3.442860 3.280779 2.177071 1.121518 18 H 3.855704 3.433469 2.139820 1.123358 2.175336 19 H 3.442097 2.959923 2.171413 1.121520 2.177041 20 H 2.159735 1.098112 2.222012 3.451324 3.976530 21 H 1.098115 2.159718 3.422018 3.976338 3.451451 22 H 3.469231 3.937951 3.517901 3.403649 2.769198 23 H 3.938092 3.468901 2.361256 2.770212 3.404629 6 7 8 9 10 6 C 0.000000 7 C 3.645673 0.000000 8 C 2.728876 1.503743 0.000000 9 C 1.863208 2.384464 1.502291 0.000000 10 C 2.694238 2.279746 2.384568 1.503631 0.000000 11 O 3.597390 1.406007 2.395019 2.394882 1.405996 12 O 3.275344 3.405645 3.595133 2.502929 1.221533 13 O 4.738910 1.221532 2.503064 3.595044 3.405602 14 H 1.107717 4.428622 3.613550 2.400024 2.922138 15 H 3.752343 2.922961 2.399698 3.613292 4.429213 16 H 2.139754 4.666416 3.253708 2.676278 4.071682 17 H 2.171428 5.322351 4.097837 3.654685 4.807691 18 H 3.256728 4.073157 2.677337 3.253823 4.666763 19 H 3.280255 4.808144 3.654909 4.097449 5.322067 20 H 3.422033 3.170621 3.318309 3.854790 3.986751 21 H 2.221987 3.985788 3.854608 3.318925 3.171232 22 H 2.361590 3.283949 2.253877 1.103475 2.218737 23 H 3.518782 2.218750 1.103494 2.253838 3.283775 11 12 13 14 15 11 O 0.000000 12 O 2.230260 0.000000 13 O 2.230200 4.433007 0.000000 14 H 4.082054 3.093509 5.577010 0.000000 15 H 4.083156 5.577762 3.094743 4.857566 0.000000 16 H 5.006938 4.761399 5.725111 2.514679 4.169603 17 H 5.619379 5.407475 6.275261 2.571150 4.208709 18 H 5.007948 5.725141 4.763356 4.169970 2.514553 19 H 5.619509 6.274771 5.408293 4.208308 2.571104 20 H 3.570727 4.795496 3.411394 4.318508 2.493063 21 H 3.570189 3.412632 4.793915 2.493061 4.318505 22 H 3.280066 2.924301 4.466522 2.586589 4.378728 23 H 3.279953 4.466279 2.924478 4.379580 2.585963 16 17 18 19 20 16 H 0.000000 17 H 1.802314 0.000000 18 H 2.277649 2.907290 0.000000 19 H 2.907670 2.285270 1.802350 0.000000 20 H 4.949427 4.435873 4.320539 3.717670 0.000000 21 H 4.320575 3.718307 4.949546 4.435012 2.559747 22 H 2.369864 3.775476 3.387294 4.486514 4.899962 23 H 3.388008 4.487512 2.371715 3.776517 4.174455 21 22 23 21 H 0.000000 22 H 4.175180 0.000000 23 H 4.900013 2.570870 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2764528 0.8766683 0.6600753 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6211582479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000081 0.000000 0.000125 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.956587711760E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 -0.001467048 -0.002622568 0.001338341 2 6 -0.001472394 0.002625631 0.001350520 3 6 -0.041476086 0.014554390 -0.036325080 4 6 -0.001975725 -0.000003693 -0.000355983 5 6 -0.001938982 -0.000007147 -0.000344487 6 6 -0.041449575 -0.014536230 -0.036355949 7 6 0.006079369 -0.000114257 0.003774635 8 6 0.037361548 -0.012583670 0.036696770 9 6 0.037338952 0.012584658 0.036711886 10 6 0.006050179 0.000109749 0.003762067 11 8 0.003186632 -0.000005470 -0.009079443 12 8 -0.001191367 -0.002215278 -0.002199689 13 8 -0.001177999 0.002214513 -0.002212632 14 1 -0.000939063 -0.000801440 -0.000745418 15 1 -0.000939624 0.000801913 -0.000742255 16 1 0.001489965 -0.000095837 -0.000044382 17 1 -0.001451896 0.000481779 0.001746749 18 1 0.001483133 0.000096813 -0.000044764 19 1 -0.001455461 -0.000488257 0.001741624 20 1 0.003662890 -0.000780037 0.000811039 21 1 0.003663151 0.000781517 0.000810586 22 1 -0.001690074 -0.002178838 -0.000147433 23 1 -0.001690524 0.002181759 -0.000146701 ------------------------------------------------------------------- Cartesian Forces: Max 0.041476086 RMS 0.013521060 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 = 0.000008846 at pt 47 Maximum DWI gradient std dev = 0.006646972 at pt 29 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.07040 # 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 0.919409 0.673874 1.442102 2 6 0 0.919581 -0.675534 1.441407 3 6 0 1.264892 -1.318062 0.167392 4 6 0 2.484776 -0.761303 -0.527153 5 6 0 2.484411 0.762239 -0.526649 6 6 0 1.264616 1.317855 0.168821 7 6 0 -1.371990 -1.139798 -0.250601 8 6 0 -0.082177 -0.755286 -0.927643 9 6 0 -0.082128 0.755308 -0.927450 10 6 0 -1.371837 1.140018 -0.250575 11 8 0 -2.065676 0.000160 0.190692 12 8 0 -1.869483 2.216087 0.043551 13 8 0 -1.869852 -2.215742 0.043618 14 1 0 1.210406 2.425379 0.166362 15 1 0 1.211331 -2.425629 0.163908 16 1 0 2.479655 1.139346 -1.584780 17 1 0 3.423616 1.145252 -0.049360 18 1 0 2.480778 -1.137712 -1.585522 19 1 0 3.423897 -1.144133 -0.049547 20 1 0 0.552017 -1.284644 2.277339 21 1 0 0.551671 1.281999 2.278678 22 1 0 0.120489 1.277072 -1.880276 23 1 0 0.119822 -1.276747 -1.880792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349408 0.000000 3 C 2.389990 1.468059 0.000000 4 C 2.896217 2.516430 1.510129 0.000000 5 C 2.516550 2.896400 2.509298 1.523542 0.000000 6 C 1.468034 2.390005 2.635918 2.509197 1.510063 7 C 3.377153 2.886128 2.675751 3.885149 4.308803 8 C 2.943019 2.573378 1.824941 2.598014 3.008497 9 C 2.573807 2.943164 2.704072 3.008213 2.597656 10 C 2.886564 3.377814 3.628938 4.308710 3.884532 11 O 3.306153 3.306450 3.582029 4.669233 4.668901 12 O 3.480271 4.253746 4.725448 5.305670 4.625495 13 O 4.252718 3.479510 3.263091 4.626441 5.305957 14 H 2.186312 3.365410 3.743838 3.501418 2.206670 15 H 3.365400 2.186311 1.108867 2.206629 3.501444 16 H 3.437010 3.858163 3.253399 2.175102 1.123331 17 H 2.952577 3.436253 3.282528 2.178223 1.120986 18 H 3.858267 3.437039 2.140937 1.123318 2.175095 19 H 3.435495 2.951970 2.176837 1.120988 2.178191 20 H 2.160646 1.097680 2.227371 3.445957 3.973189 21 H 1.097683 2.160629 3.424403 3.972992 3.446085 22 H 3.469915 3.935072 3.498188 3.402318 2.772271 23 H 3.935210 3.469593 2.346901 2.773270 3.403299 6 7 8 9 10 6 C 0.000000 7 C 3.628728 0.000000 8 C 2.704441 1.506603 0.000000 9 C 1.825374 2.390250 1.510595 0.000000 10 C 2.675519 2.279816 2.390360 1.506489 0.000000 11 O 3.581570 1.405505 2.399091 2.398948 1.405491 12 O 3.262682 3.405289 3.600937 2.504268 1.221511 13 O 4.725132 1.221509 2.504408 3.600842 3.405244 14 H 1.108853 4.421891 3.603367 2.378279 2.914442 15 H 3.743867 2.915257 2.377959 3.603118 4.422487 16 H 2.140864 4.670085 3.253374 2.672508 4.076038 17 H 2.176851 5.315994 4.083382 3.635017 4.799676 18 H 3.253703 4.077480 2.673536 3.253471 4.670415 19 H 3.282007 4.800102 3.635218 4.082990 5.315715 20 H 3.424420 3.180136 3.309732 3.851522 3.996317 21 H 2.227347 3.995351 3.851336 3.310342 3.180749 22 H 2.347229 3.274843 2.253678 1.105065 2.213988 23 H 3.499061 2.213996 1.105087 2.253640 3.274661 11 12 13 14 15 11 O 0.000000 12 O 2.229457 0.000000 13 O 2.229394 4.431829 0.000000 14 H 4.076150 3.089435 5.571630 0.000000 15 H 4.077247 5.572381 3.090664 4.851009 0.000000 16 H 5.010995 4.767162 5.729441 2.516222 4.168405 17 H 5.612592 5.401132 6.271023 2.565845 4.206053 18 H 5.011979 5.729452 4.769090 4.168761 2.516094 19 H 5.612712 6.270536 5.401926 4.205660 2.565784 20 H 3.585685 4.807140 3.423726 4.319025 2.490608 21 H 3.585151 3.424953 4.805566 2.490608 4.319017 22 H 3.270891 2.922815 4.456744 2.587519 4.367908 23 H 3.270770 4.456492 2.922989 4.368747 2.586913 16 17 18 19 20 16 H 0.000000 17 H 1.802391 0.000000 18 H 2.277059 2.908721 0.000000 19 H 2.909091 2.289385 1.802425 0.000000 20 H 4.950502 4.423121 4.320115 3.698896 0.000000 21 H 4.320159 3.699531 4.950606 4.422265 2.566644 22 H 2.381585 3.778925 3.389547 4.486235 4.902486 23 H 3.390271 4.487235 2.383407 3.779941 4.180539 21 22 23 21 H 0.000000 22 H 4.181249 0.000000 23 H 4.902537 2.553819 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2795960 0.8795124 0.6614126 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9897405067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000098 0.000000 0.000146 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.104400495732 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 -0.001227202 -0.002134334 0.000406036 2 6 -0.001231782 0.002138722 0.000418851 3 6 -0.042834105 0.015177461 -0.036820731 4 6 -0.002768911 0.000025062 -0.000430261 5 6 -0.002731301 -0.000036798 -0.000418833 6 6 -0.042812220 -0.015161726 -0.036857659 7 6 0.006906784 -0.000091090 0.004525777 8 6 0.038099032 -0.012026567 0.037974441 9 6 0.038081965 0.012030119 0.037997455 10 6 0.006877688 0.000086121 0.004514577 11 8 0.003399461 -0.000005787 -0.009964702 12 8 -0.001190181 -0.002435246 -0.002557362 13 8 -0.001175782 0.002434184 -0.002569679 14 1 -0.001074861 -0.000862123 -0.000869125 15 1 -0.001075677 0.000862503 -0.000865943 16 1 0.001593625 -0.000061268 -0.000015352 17 1 -0.001646308 0.000503435 0.001921046 18 1 0.001586580 0.000062101 -0.000015680 19 1 -0.001649993 -0.000510206 0.001915831 20 1 0.003822251 -0.000809047 0.000723716 21 1 0.003822562 0.000810710 0.000723193 22 1 -0.001385536 -0.002184742 0.000131153 23 1 -0.001386090 0.002188514 0.000133255 ------------------------------------------------------------------- Cartesian Forces: Max 0.042834105 RMS 0.013878534 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009308 at pt 71 Maximum DWI gradient std dev = 0.005172049 at pt 29 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 2.32922 # 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 0.919050 0.673188 1.442085 2 6 0 0.919221 -0.674846 1.441395 3 6 0 1.250563 -1.312977 0.155144 4 6 0 2.483718 -0.761283 -0.527304 5 6 0 2.483366 0.762215 -0.526797 6 6 0 1.250293 1.312775 0.156560 7 6 0 -1.369577 -1.139827 -0.248984 8 6 0 -0.069506 -0.759165 -0.914892 9 6 0 -0.069462 0.759189 -0.914691 10 6 0 -1.369433 1.140045 -0.248961 11 8 0 -2.064809 0.000158 0.188116 12 8 0 -1.869776 2.215458 0.042873 13 8 0 -1.870141 -2.215113 0.042936 14 1 0 1.205885 2.421931 0.162695 15 1 0 1.206806 -2.422180 0.160254 16 1 0 2.486130 1.139207 -1.584900 17 1 0 3.416914 1.147326 -0.041362 18 1 0 2.487225 -1.137570 -1.585642 19 1 0 3.417180 -1.146235 -0.041570 20 1 0 0.567207 -1.288120 2.280406 21 1 0 0.566862 1.285481 2.281744 22 1 0 0.115662 1.268639 -1.879560 23 1 0 0.114995 -1.268301 -1.880069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348034 0.000000 3 C 2.389763 1.473580 0.000000 4 C 2.895580 2.516127 1.513530 0.000000 5 C 2.516248 2.895767 2.508239 1.523497 0.000000 6 C 1.473556 2.389779 2.625752 2.508130 1.513460 7 C 3.374100 2.883086 2.656771 3.881834 4.305822 8 C 2.929884 2.556713 1.787251 2.582476 2.997060 9 C 2.557136 2.930032 2.679717 2.996770 2.582131 10 C 2.883531 3.374770 3.611786 4.305728 3.881238 11 O 3.305877 3.306172 3.566105 4.666982 4.666661 12 O 3.480510 4.253026 4.711579 5.304621 4.624531 13 O 4.251998 3.479749 3.250421 4.625460 5.304912 14 H 2.185685 3.362630 3.735183 3.498829 2.204998 15 H 3.362617 2.185681 1.110078 2.204953 3.498858 16 H 3.440283 3.860628 3.250782 2.174943 1.123260 17 H 2.943594 3.428899 3.284019 2.179399 1.120478 18 H 3.860719 3.440305 2.142530 1.123248 2.174937 19 H 3.428145 2.942990 2.181909 1.120481 2.179365 20 H 2.161782 1.097251 2.232562 3.440030 3.969373 21 H 1.097254 2.161764 3.426639 3.969172 3.440159 22 H 3.468908 3.930850 3.477465 3.399540 2.773528 23 H 3.930979 3.468586 2.331009 2.774507 3.400518 6 7 8 9 10 6 C 0.000000 7 C 3.611570 0.000000 8 C 2.680077 1.509477 0.000000 9 C 1.787677 2.395773 1.518354 0.000000 10 C 2.656548 2.279872 2.395887 1.509362 0.000000 11 O 3.565650 1.404981 2.403005 2.402857 1.404965 12 O 3.250015 3.404897 3.606476 2.505750 1.221485 13 O 4.711264 1.221483 2.505894 3.606379 3.404849 14 H 1.110062 4.414590 3.592658 2.356265 2.906021 15 H 3.735209 2.906828 2.355956 3.592419 4.415191 16 H 2.142451 4.673878 3.253306 2.669202 4.080453 17 H 2.181924 5.308924 4.068524 3.614993 4.790853 18 H 3.251070 4.081859 2.670200 3.253385 4.674190 19 H 3.283501 4.791252 3.615176 4.068126 5.308648 20 H 3.426658 3.189190 3.300777 3.847787 4.005529 21 H 2.232539 4.004560 3.847600 3.301377 3.189806 22 H 2.331334 3.265796 2.253189 1.106699 2.209275 23 H 3.478320 2.209275 1.106719 2.253152 3.265604 11 12 13 14 15 11 O 0.000000 12 O 2.228607 0.000000 13 O 2.228542 4.430571 0.000000 14 H 4.069775 3.084912 5.565830 0.000000 15 H 4.070868 5.566581 3.086137 4.844112 0.000000 16 H 5.015183 4.773037 5.733970 2.517637 4.167218 17 H 5.605171 5.394173 6.266263 2.560255 4.203165 18 H 5.016140 5.733962 4.774935 4.167561 2.517508 19 H 5.605281 6.265781 5.394942 4.202780 2.560180 20 H 3.600673 4.818766 3.436023 4.319386 2.488016 21 H 3.600142 3.437239 4.817199 2.488019 4.319374 22 H 3.261715 2.921332 4.447014 2.586402 4.355867 23 H 3.261583 4.446752 2.921501 4.356689 2.585809 16 17 18 19 20 16 H 0.000000 17 H 1.802480 0.000000 18 H 2.276778 2.910305 0.000000 19 H 2.910664 2.293561 1.802513 0.000000 20 H 4.951239 4.409403 4.319197 3.678865 0.000000 21 H 4.319249 3.679498 4.951328 4.408553 2.573601 22 H 2.392216 3.780471 3.391245 4.484400 4.903696 23 H 3.391976 4.485395 2.394003 3.781456 4.185026 21 22 23 21 H 0.000000 22 H 4.185728 0.000000 23 H 4.903741 2.536940 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2828846 0.8824682 0.6627948 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3823319743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000112 0.000000 0.000164 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.113285478817 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 -0.000958037 -0.001722908 -0.000461006 2 6 -0.000961806 0.001728548 -0.000447232 3 6 -0.043215287 0.015380347 -0.036549912 4 6 -0.003536325 0.000050960 -0.000483816 5 6 -0.003498441 -0.000063645 -0.000472482 6 6 -0.043201941 -0.015368984 -0.036595405 7 6 0.007639063 -0.000070566 0.005214259 8 6 0.037916981 -0.011305319 0.038441203 9 6 0.037908760 0.011314586 0.038470744 10 6 0.007610749 0.000065378 0.005204761 11 8 0.003602649 -0.000006064 -0.010748646 12 8 -0.001156452 -0.002621459 -0.002895846 13 8 -0.001140896 0.002620167 -0.002907502 14 1 -0.001191609 -0.000896184 -0.000972758 15 1 -0.001192633 0.000896436 -0.000969559 16 1 0.001671136 -0.000022563 0.000020709 17 1 -0.001822540 0.000512487 0.002068637 18 1 0.001663839 0.000023245 0.000020406 19 1 -0.001826169 -0.000519472 0.002063254 20 1 0.003935560 -0.000823961 0.000617962 21 1 0.003935930 0.000825838 0.000617293 22 1 -0.001091105 -0.002165557 0.000382536 23 1 -0.001091427 0.002168690 0.000382401 ------------------------------------------------------------------- Cartesian Forces: Max 0.043215287 RMS 0.013940185 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 = 0.000011064 at pt 71 Maximum DWI gradient std dev = 0.004358521 at pt 29 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 2.58804 # 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 0.918789 0.672636 1.441785 2 6 0 0.918959 -0.674292 1.441100 3 6 0 1.236199 -1.307869 0.143061 4 6 0 2.482404 -0.761254 -0.527468 5 6 0 2.482064 0.762181 -0.526957 6 6 0 1.235932 1.307670 0.144460 7 6 0 -1.366925 -1.139851 -0.247140 8 6 0 -0.056986 -0.762798 -0.902072 9 6 0 -0.056943 0.762826 -0.901860 10 6 0 -1.366791 1.140067 -0.247120 11 8 0 -2.063890 0.000157 0.185345 12 8 0 -1.870059 2.214785 0.042109 13 8 0 -1.870420 -2.214440 0.042169 14 1 0 1.200926 2.418355 0.158646 15 1 0 1.201842 -2.418603 0.156218 16 1 0 2.492896 1.139232 -1.584879 17 1 0 3.409546 1.149428 -0.032779 18 1 0 2.493962 -1.137593 -1.585622 19 1 0 3.409797 -1.148364 -0.033010 20 1 0 0.582834 -1.291659 2.283067 21 1 0 0.582491 1.289028 2.284402 22 1 0 0.111907 1.260226 -1.877836 23 1 0 0.111237 -1.259873 -1.878348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346928 0.000000 3 C 2.389526 1.478839 0.000000 4 C 2.894631 2.515389 1.517045 0.000000 5 C 2.515511 2.894823 2.507233 1.523436 0.000000 6 C 1.478817 2.389544 2.615540 2.507115 1.516972 7 C 3.370767 2.879612 2.637564 3.878048 4.302412 8 C 2.916552 2.539834 1.749781 2.566872 2.985473 9 C 2.540248 2.916702 2.655533 2.985175 2.566536 10 C 2.880065 3.371445 3.594467 4.302316 3.877473 11 O 3.305639 3.305933 3.550114 4.664401 4.664092 12 O 3.480660 4.252360 4.697672 5.303316 4.623297 13 O 4.251331 3.479899 3.237766 4.624209 5.303612 14 H 2.184853 3.359860 3.726424 3.496120 2.203243 15 H 3.359845 2.184848 1.111342 2.203195 3.496153 16 H 3.443287 3.862991 3.248596 2.174874 1.123158 17 H 2.933520 3.420716 3.285220 2.180600 1.119998 18 H 3.863068 3.443302 2.144600 1.123145 2.174869 19 H 3.419968 2.932920 2.186543 1.120001 2.180563 20 H 2.163117 1.096828 2.237582 3.433483 3.965044 21 H 1.096831 2.163098 3.428783 3.964838 3.433611 22 H 3.466441 3.925434 3.455890 3.395457 2.773188 23 H 3.925559 3.466129 2.313858 2.774154 3.396437 6 7 8 9 10 6 C 0.000000 7 C 3.594243 0.000000 8 C 2.655881 1.512299 0.000000 9 C 1.750190 2.401019 1.525623 0.000000 10 C 2.637346 2.279919 2.401135 1.512183 0.000000 11 O 3.549660 1.404429 2.406707 2.406557 1.404410 12 O 3.237362 3.404466 3.611746 2.507320 1.221454 13 O 4.697355 1.221452 2.507469 3.611648 3.404416 14 H 1.111327 4.406740 3.581508 2.334028 2.896867 15 H 3.726447 2.897666 2.333734 3.581278 4.407345 16 H 2.144515 4.677819 3.253589 2.666435 4.084947 17 H 2.186562 5.301079 4.053285 3.594622 4.781154 18 H 3.248867 4.086317 2.667404 3.253649 4.678112 19 H 3.284706 4.781527 3.594790 4.052879 5.300807 20 H 3.428803 3.197898 3.291531 3.843693 4.014496 21 H 2.237562 4.013525 3.843505 3.292116 3.198514 22 H 2.314167 3.256760 2.252391 1.108354 2.204591 23 H 3.456728 2.204588 1.108376 2.252359 3.256560 11 12 13 14 15 11 O 0.000000 12 O 2.227703 0.000000 13 O 2.227637 4.429224 0.000000 14 H 4.062932 3.079930 5.559633 0.000000 15 H 4.064019 5.560385 3.081150 4.836958 0.000000 16 H 5.019511 4.779047 5.738722 2.518973 4.166105 17 H 5.597045 5.386542 6.260932 2.554374 4.200062 18 H 5.020439 5.738695 4.780913 4.166435 2.518843 19 H 5.597145 6.260455 5.387287 4.199682 2.554286 20 H 3.615851 4.830499 3.448420 4.319653 2.485289 21 H 3.615323 3.449624 4.828940 2.485293 4.319639 22 H 3.252473 2.919857 4.437267 2.583503 4.342708 23 H 3.252334 4.436996 2.920025 4.343516 2.582931 16 17 18 19 20 16 H 0.000000 17 H 1.802600 0.000000 18 H 2.276825 2.912058 0.000000 19 H 2.912405 2.297792 1.802631 0.000000 20 H 4.951624 4.394582 4.317743 3.657385 0.000000 21 H 4.317803 3.658013 4.951696 4.393739 2.580687 22 H 2.401994 3.780336 3.392507 4.481157 4.903775 23 H 3.393248 4.482153 2.403751 3.781297 4.188172 21 22 23 21 H 0.000000 22 H 4.188855 0.000000 23 H 4.903821 2.520099 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2863023 0.8855337 0.6642216 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.7980269793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000126 0.000000 0.000181 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.122109492054 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 -0.000649732 -0.001372218 -0.001230477 2 6 -0.000652554 0.001379031 -0.001215273 3 6 -0.042380059 0.015055318 -0.035326519 4 6 -0.004244247 0.000071863 -0.000508750 5 6 -0.004206901 -0.000085580 -0.000497595 6 6 -0.042378440 -0.015050142 -0.035381605 7 6 0.008235659 -0.000056553 0.005819876 8 6 0.036588160 -0.010347868 0.037881135 9 6 0.036591233 0.010363050 0.037921556 10 6 0.008208446 0.000051415 0.005812493 11 8 0.003782616 -0.000006188 -0.011410471 12 8 -0.001094428 -0.002764851 -0.003204527 13 8 -0.001077636 0.002763352 -0.003215479 14 1 -0.001283040 -0.000894574 -0.001051259 15 1 -0.001284172 0.000894484 -0.001048002 16 1 0.001718911 0.000018996 0.000064609 17 1 -0.001972949 0.000506168 0.002183075 18 1 0.001711313 -0.000018487 0.000064262 19 1 -0.001976295 -0.000513267 0.002177433 20 1 0.004000578 -0.000821456 0.000497104 21 1 0.004001004 0.000823593 0.000496202 22 1 -0.000818546 -0.002115925 0.000585739 23 1 -0.000818923 0.002119839 0.000586471 ------------------------------------------------------------------- Cartesian Forces: Max 0.042380059 RMS 0.013628215 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013755 at pt 71 Maximum DWI gradient std dev = 0.004166984 at pt 29 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 2.84686 # 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 0.918640 0.672188 1.441219 2 6 0 0.918809 -0.673842 1.440539 3 6 0 1.221835 -1.302791 0.131154 4 6 0 2.480810 -0.761218 -0.527640 5 6 0 2.480483 0.762140 -0.527125 6 6 0 1.221566 1.302592 0.132532 7 6 0 -1.364003 -1.139874 -0.245037 8 6 0 -0.044688 -0.766187 -0.889191 9 6 0 -0.044641 0.766221 -0.888962 10 6 0 -1.363878 1.140089 -0.245020 11 8 0 -2.062899 0.000155 0.182322 12 8 0 -1.870334 2.214057 0.041243 13 8 0 -1.870690 -2.213713 0.041301 14 1 0 1.195475 2.414695 0.154191 15 1 0 1.196387 -2.414943 0.151777 16 1 0 2.500043 1.139440 -1.584687 17 1 0 3.401398 1.151556 -0.023470 18 1 0 2.501076 -1.137798 -1.585431 19 1 0 3.401635 -1.150521 -0.023725 20 1 0 0.599170 -1.295312 2.285365 21 1 0 0.598829 1.292690 2.286696 22 1 0 0.109046 1.251724 -1.875266 23 1 0 0.108376 -1.251356 -1.875775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346030 0.000000 3 C 2.389297 1.483877 0.000000 4 C 2.893343 2.514202 1.520634 0.000000 5 C 2.514324 2.893540 2.506285 1.523358 0.000000 6 C 1.483858 2.389317 2.605383 2.506159 1.520561 7 C 3.367119 2.875688 2.618132 3.873736 4.298523 8 C 2.903056 2.522795 1.712637 2.551251 2.973779 9 C 2.523192 2.903204 2.631617 2.973470 2.550920 10 C 2.876146 3.367805 3.577020 4.298425 3.873181 11 O 3.305453 3.305747 3.534086 4.661440 4.661142 12 O 3.480757 4.251742 4.683782 5.301730 4.621765 13 O 4.250712 3.479996 3.225145 4.622660 5.302029 14 H 2.183897 3.357126 3.717650 3.493336 2.201448 15 H 3.357109 2.183893 1.112634 2.201399 3.493374 16 H 3.446051 3.865267 3.246909 2.174907 1.123021 17 H 2.922190 3.411546 3.286064 2.181827 1.119552 18 H 3.865329 3.446059 2.147171 1.123008 2.174903 19 H 3.410805 2.921595 2.190593 1.119556 2.181789 20 H 2.164648 1.096415 2.242408 3.426196 3.960119 21 H 1.096418 2.164628 3.430892 3.959908 3.426323 22 H 3.462712 3.918939 3.433593 3.390176 2.771441 23 H 3.919056 3.462407 2.295691 2.772390 3.391152 6 7 8 9 10 6 C 0.000000 7 C 3.576781 0.000000 8 C 2.631950 1.514981 0.000000 9 C 1.713016 2.405941 1.532408 0.000000 10 C 2.617913 2.279963 2.406056 1.514868 0.000000 11 O 3.533628 1.403837 2.410103 2.409952 1.403816 12 O 3.224740 3.403995 3.616703 2.508917 1.221414 13 O 4.683457 1.221413 2.509069 3.616607 3.403942 14 H 1.112619 4.398326 3.569966 2.311606 2.886914 15 H 3.717670 2.887708 2.311337 3.569747 4.398937 16 H 2.147083 4.681964 3.254349 2.664347 4.089571 17 H 2.190620 5.292333 4.037662 3.573898 4.770436 18 H 3.247160 4.090904 2.665288 3.254387 4.682237 19 H 3.285556 4.770785 3.574057 4.037246 5.292067 20 H 3.430914 3.206422 3.282123 3.839371 4.023379 21 H 2.242392 4.022406 3.839185 3.282686 3.207037 22 H 2.295983 3.247654 2.251209 1.110012 2.199924 23 H 3.434405 2.199917 1.110030 2.251184 3.247445 11 12 13 14 15 11 O 0.000000 12 O 2.226734 0.000000 13 O 2.226666 4.427770 0.000000 14 H 4.055587 3.074442 5.553041 0.000000 15 H 4.056670 5.553794 3.075655 4.829638 0.000000 16 H 5.024015 4.785253 5.743760 2.520292 4.165149 17 H 5.588077 5.378127 6.254928 2.548172 4.196748 18 H 5.024914 5.743712 4.787085 4.165464 2.520159 19 H 5.588169 6.254459 5.378848 4.196374 2.548074 20 H 3.631479 4.842542 3.461140 4.319911 2.482426 21 H 3.630954 3.462332 4.840990 2.482430 4.319895 22 H 3.243059 2.918396 4.427395 2.579055 4.328470 23 H 3.242912 4.427114 2.918563 4.329258 2.578501 16 17 18 19 20 16 H 0.000000 17 H 1.802772 0.000000 18 H 2.277239 2.914008 0.000000 19 H 2.914343 2.302077 1.802801 0.000000 20 H 4.951630 4.378397 4.315683 3.634098 0.000000 21 H 4.315751 3.634718 4.951685 4.377561 2.588002 22 H 2.411206 3.778725 3.393469 4.476620 4.902903 23 H 3.394217 4.477612 2.412926 3.779657 4.190214 21 22 23 21 H 0.000000 22 H 4.190882 0.000000 23 H 4.902946 2.503080 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2898391 0.8887135 0.6656959 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.2370201753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000140 0.000000 0.000199 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.130616241459 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 -0.000285619 -0.001067598 -0.001867791 2 6 -0.000287279 0.001075425 -0.001850800 3 6 -0.040053094 0.014081594 -0.032936934 4 6 -0.004853736 0.000083913 -0.000493175 5 6 -0.004817806 -0.000098782 -0.000482285 6 6 -0.040065346 -0.014084030 -0.033001992 7 6 0.008643223 -0.000053417 0.006317074 8 6 0.033856085 -0.009066253 0.036049860 9 6 0.033871606 0.009089448 0.036098089 10 6 0.008617895 0.000048675 0.006312299 11 8 0.003913163 -0.000006184 -0.011916210 12 8 -0.001008606 -0.002851290 -0.003469629 13 8 -0.000990398 0.002849715 -0.003479815 14 1 -0.001341265 -0.000845473 -0.001098203 15 1 -0.001342415 0.000845001 -0.001094885 16 1 0.001730958 0.000062247 0.000117789 17 1 -0.002086690 0.000479601 0.002254203 18 1 0.001723051 -0.000061925 0.000117332 19 1 -0.002089485 -0.000486696 0.002248229 20 1 0.004009882 -0.000795140 0.000363129 21 1 0.004010359 0.000797587 0.000361879 22 1 -0.000577075 -0.002028379 0.000726733 23 1 -0.000577408 0.002031961 0.000725104 ------------------------------------------------------------------- Cartesian Forces: Max 0.040065346 RMS 0.012855153 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 = 0.000017020 at pt 71 Maximum DWI gradient std dev = 0.004636521 at pt 39 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 3.10568 # 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 0.918636 0.671825 1.440385 2 6 0 0.918804 -0.673475 1.439711 3 6 0 1.207516 -1.297811 0.119451 4 6 0 2.478884 -0.761174 -0.527808 5 6 0 2.478569 0.762091 -0.527290 6 6 0 1.207239 1.297610 0.120803 7 6 0 -1.360745 -1.139902 -0.242609 8 6 0 -0.032725 -0.769302 -0.876259 9 6 0 -0.032671 0.769347 -0.876011 10 6 0 -1.360629 1.140115 -0.242593 11 8 0 -2.061808 0.000154 0.178951 12 8 0 -1.870604 2.213261 0.040243 13 8 0 -1.870954 -2.212917 0.040298 14 1 0 1.189423 2.411007 0.149261 15 1 0 1.190331 -2.411257 0.146862 16 1 0 2.507729 1.139870 -1.584270 17 1 0 3.392266 1.153703 -0.013180 18 1 0 2.508727 -1.138227 -1.585015 19 1 0 3.392490 -1.152700 -0.013463 20 1 0 0.616661 -1.299152 2.287355 21 1 0 0.616322 1.296541 2.288680 22 1 0 0.106914 1.242978 -1.871968 23 1 0 0.106240 -1.242591 -1.872486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345300 0.000000 3 C 2.389096 1.488703 0.000000 4 C 2.891651 2.512503 1.524237 0.000000 5 C 2.512625 2.891852 2.505403 1.523266 0.000000 6 C 1.488689 2.389119 2.595421 2.505268 1.524167 7 C 3.363093 2.871254 2.598458 3.868788 4.294060 8 C 2.889424 2.505656 1.675994 2.535678 2.962017 9 C 2.506030 2.889570 2.608093 2.961697 2.535347 10 C 2.871717 3.363788 3.559483 4.293961 3.868255 11 O 3.305360 3.305653 3.518058 4.658005 4.657720 12 O 3.480844 4.251183 4.669980 5.299810 4.619880 13 O 4.250151 3.480085 3.212578 4.620756 5.300111 14 H 2.182907 3.354479 3.708982 3.490539 2.199668 15 H 3.354462 2.182905 1.113916 2.199618 3.490584 16 H 3.448597 3.867476 3.245845 2.175067 1.122843 17 H 2.909279 3.401101 3.286434 2.183087 1.119156 18 H 3.867521 3.448596 2.150308 1.122829 2.175063 19 H 3.400370 2.908693 2.193818 1.119160 2.183047 20 H 2.166402 1.096021 2.246980 3.417958 3.954447 21 H 1.096024 2.166381 3.433034 3.954230 3.418082 22 H 3.457859 3.911416 3.410672 3.383731 2.768422 23 H 3.911532 3.457572 2.276767 2.769360 3.384708 6 7 8 9 10 6 C 0.000000 7 C 3.559224 0.000000 8 C 2.608404 1.517397 0.000000 9 C 1.676329 2.410437 1.538649 0.000000 10 C 2.598232 2.280016 2.410546 1.517287 0.000000 11 O 3.517591 1.403186 2.413029 2.412883 1.403162 12 O 3.212168 3.403478 3.621251 2.510459 1.221357 13 O 4.669641 1.221356 2.510615 3.621161 3.403422 14 H 1.113903 4.389291 3.558048 2.289049 2.876019 15 H 3.708997 2.876807 2.288811 3.557843 4.389910 16 H 2.150217 4.686417 3.255784 2.663185 4.094422 17 H 2.193855 5.282459 4.021619 3.552802 4.758447 18 H 3.246072 4.095713 2.664098 3.255798 4.686667 19 H 3.285934 4.758772 3.552958 4.021191 5.282200 20 H 3.433060 3.214998 3.272751 3.834997 4.032410 21 H 2.246970 4.031435 3.834816 3.273285 3.215610 22 H 2.277024 3.238355 2.249490 1.111638 2.195250 23 H 3.411454 2.195242 1.111657 2.249478 3.238138 11 12 13 14 15 11 O 0.000000 12 O 2.225678 0.000000 13 O 2.225608 4.426178 0.000000 14 H 4.047666 3.068347 5.546030 0.000000 15 H 4.048745 5.546787 3.069554 4.822265 0.000000 16 H 5.028775 4.791765 5.749198 2.521676 4.164476 17 H 5.578039 5.368734 6.248078 2.541597 4.193218 18 H 5.029640 5.749127 4.793559 4.164773 2.521542 19 H 5.578124 6.247618 5.369432 4.192850 2.541491 20 H 3.647980 4.855208 3.474544 4.320276 2.479432 21 H 3.647459 3.475722 4.853664 2.479434 4.320259 22 H 3.233301 2.916946 4.417231 2.573224 4.313108 23 H 3.233147 4.416939 2.917117 4.313876 2.572702 16 17 18 19 20 16 H 0.000000 17 H 1.803031 0.000000 18 H 2.278097 2.916205 0.000000 19 H 2.916524 2.306403 1.803059 0.000000 20 H 4.951207 4.360383 4.312894 3.608385 0.000000 21 H 4.312970 3.608993 4.951242 4.359559 2.595693 22 H 2.420190 3.775791 3.394287 4.470830 4.901248 23 H 3.395047 4.471824 2.421874 3.776703 4.191420 21 22 23 21 H 0.000000 22 H 4.192058 0.000000 23 H 4.901293 2.485569 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2934921 0.8920222 0.6672248 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.7008329943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000157 0.000000 0.000221 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.138495671759 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 0.000158711 -0.000797176 -0.002326529 2 6 0.000158442 0.000805849 -0.002307449 3 6 -0.035967097 0.012343907 -0.029181512 4 6 -0.005313027 0.000080210 -0.000418427 5 6 -0.005279553 -0.000096362 -0.000407924 6 6 -0.035992234 -0.012354212 -0.029253446 7 6 0.008786866 -0.000066261 0.006667359 8 6 0.029484370 -0.007385354 0.032694861 9 6 0.029510798 0.007414965 0.032751507 10 6 0.008763748 0.000062320 0.006665686 11 8 0.003949796 -0.000005976 -0.012210063 12 8 -0.000904099 -0.002858127 -0.003670858 13 8 -0.000884353 0.002856558 -0.003680232 14 1 -0.001355167 -0.000734087 -0.001104381 15 1 -0.001356221 0.000733099 -0.001100996 16 1 0.001697556 0.000105604 0.000182814 17 1 -0.002147751 0.000424882 0.002265357 18 1 0.001689360 -0.000105500 0.000182116 19 1 -0.002149676 -0.000431844 0.002259009 20 1 0.003949541 -0.000733173 0.000215460 21 1 0.003950040 0.000735983 0.000213741 22 1 -0.000374788 -0.001886519 0.000782203 23 1 -0.000375259 0.001891215 0.000781705 ------------------------------------------------------------------- Cartesian Forces: Max 0.035992234 RMS 0.011539271 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 = 0.000020451 at pt 71 Maximum DWI gradient std dev = 0.005964252 at pt 39 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 3.36448 # 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 0.918856 0.671536 1.439256 2 6 0 0.919025 -0.673182 1.438591 3 6 0 1.193316 -1.293047 0.108021 4 6 0 2.476525 -0.761128 -0.527952 5 6 0 2.476224 0.762037 -0.527428 6 6 0 1.193027 1.292840 0.109341 7 6 0 -1.357042 -1.139944 -0.239733 8 6 0 -0.021298 -0.772066 -0.863309 9 6 0 -0.021230 0.772124 -0.863036 10 6 0 -1.356935 1.140155 -0.239717 11 8 0 -2.060584 0.000152 0.175064 12 8 0 -1.870878 2.212371 0.039053 13 8 0 -1.871222 -2.212028 0.039105 14 1 0 1.182572 2.407384 0.143721 15 1 0 1.183474 -2.407639 0.141341 16 1 0 2.516230 1.140599 -1.583531 17 1 0 3.381805 1.155843 -0.001465 18 1 0 2.517185 -1.138954 -1.584278 19 1 0 3.382019 -1.154874 -0.001783 20 1 0 0.636051 -1.303280 2.289117 21 1 0 0.635714 1.300683 2.290433 22 1 0 0.105319 1.233755 -1.868067 23 1 0 0.104646 -1.233346 -1.868589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344718 0.000000 3 C 2.388954 1.493279 0.000000 4 C 2.889422 2.510145 1.527752 0.000000 5 C 2.510265 2.889629 2.504600 1.523165 0.000000 6 C 1.493272 2.388980 2.585888 2.504455 1.527686 7 C 3.358597 2.866203 2.578507 3.863005 4.288849 8 C 2.875705 2.488519 1.640180 2.520259 2.950238 9 C 2.488860 2.875844 2.585151 2.949902 2.519923 10 C 2.866666 3.359301 3.541917 4.288750 3.862494 11 O 3.305450 3.305745 3.502103 4.653938 4.653664 12 O 3.480999 4.250727 4.656393 5.297462 4.617539 13 O 4.249693 3.480242 3.200104 4.618394 5.297764 14 H 2.182000 3.352019 3.700619 3.487825 2.197987 15 H 3.352003 2.182002 1.115134 2.197939 3.487879 16 H 3.450922 3.869637 3.245625 2.175405 1.122614 17 H 2.894192 3.388861 3.286112 2.184375 1.118837 18 H 3.869662 3.450912 2.154124 1.122600 2.175403 19 H 3.388146 2.893621 2.195807 1.118842 2.184333 20 H 2.168442 1.095669 2.251184 3.408394 3.947746 21 H 1.095673 2.168420 3.435299 3.947523 3.408513 22 H 3.452002 3.902885 3.387239 3.376105 2.764240 23 H 3.902993 3.451730 2.257378 2.765160 3.377077 6 7 8 9 10 6 C 0.000000 7 C 3.541630 0.000000 8 C 2.585434 1.519339 0.000000 9 C 1.640452 2.414312 1.544190 0.000000 10 C 2.578266 2.280100 2.414412 1.519237 0.000000 11 O 3.501620 1.402443 2.415207 2.415069 1.402417 12 O 3.199685 3.402906 3.625199 2.511826 1.221268 13 O 4.656034 1.221268 2.511983 3.625120 3.402847 14 H 1.115123 4.379522 3.545746 2.266445 2.863911 15 H 3.700630 2.864697 2.266252 3.545558 4.380152 16 H 2.154034 4.691365 3.258229 2.663380 4.099664 17 H 2.195859 5.271060 4.005086 3.531316 4.744751 18 H 3.245823 4.100906 2.664263 3.258215 4.691587 19 H 3.285626 4.745054 3.531477 4.004645 5.270811 20 H 3.435328 3.224001 3.263753 3.830847 4.041951 21 H 2.251182 4.040975 3.830671 3.264248 3.224605 22 H 2.257597 3.228686 2.246973 1.113196 2.190541 23 H 3.387979 2.190531 1.113207 2.246975 3.228460 11 12 13 14 15 11 O 0.000000 12 O 2.224501 0.000000 13 O 2.224428 4.424399 0.000000 14 H 4.039036 3.061460 5.538553 0.000000 15 H 4.040112 5.539316 3.062659 4.815024 0.000000 16 H 5.033935 4.798770 5.755240 2.523250 4.164303 17 H 5.566541 5.358037 6.240071 2.534573 4.189446 18 H 5.034760 5.755144 4.800518 4.164576 2.523114 19 H 5.566622 6.239625 5.358711 4.189083 2.534463 20 H 3.666060 4.869013 3.489240 4.320930 2.476333 21 H 3.665541 3.490400 4.867478 2.476330 4.320913 22 H 3.222933 2.915501 4.406522 2.566159 4.296497 23 H 3.222771 4.406218 2.915676 4.297236 2.565668 16 17 18 19 20 16 H 0.000000 17 H 1.803437 0.000000 18 H 2.279554 2.918726 0.000000 19 H 2.919026 2.310717 1.803463 0.000000 20 H 4.950254 4.339725 4.309159 3.579188 0.000000 21 H 4.309242 3.579775 4.950267 4.338917 2.603963 22 H 2.429431 3.771688 3.395200 4.463779 4.899020 23 H 3.395970 4.464767 2.431067 3.772571 4.192112 21 22 23 21 H 0.000000 22 H 4.192722 0.000000 23 H 4.899062 2.467101 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2972629 0.8954873 0.6688199 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1923760010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000179 0.000000 0.000250 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.145394462133 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9969 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 0.000718356 -0.000554551 -0.002534752 2 6 0.000719683 0.000563785 -0.002513691 3 6 -0.029935887 0.009768096 -0.023937256 4 6 -0.005544350 0.000048592 -0.000254666 5 6 -0.005514257 -0.000066183 -0.000244577 6 6 -0.029968962 -0.009784690 -0.024010365 7 6 0.008551719 -0.000100985 0.006805767 8 6 0.023341034 -0.005275352 0.027618915 9 6 0.023372532 0.005310420 0.027673936 10 6 0.008531606 0.000098261 0.006807645 11 8 0.003817122 -0.000005609 -0.012196989 12 8 -0.000788164 -0.002747127 -0.003774993 13 8 -0.000766629 0.002745818 -0.003783514 14 1 -0.001307711 -0.000541102 -0.001055524 15 1 -0.001308634 0.000539784 -0.001052185 16 1 0.001602554 0.000145977 0.000264580 17 1 -0.002131548 0.000329425 0.002187673 18 1 0.001594192 -0.000146113 0.000263475 19 1 -0.002132242 -0.000336128 0.002181021 20 1 0.003795567 -0.000613629 0.000047955 21 1 0.003796026 0.000616845 0.000045653 22 1 -0.000220704 -0.001667390 0.000732620 23 1 -0.000221304 0.001671858 0.000729271 ------------------------------------------------------------------- Cartesian Forces: Max 0.029968962 RMS 0.009630775 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 = 0.000023503 at pt 71 Maximum DWI gradient std dev = 0.008917429 at pt 59 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 3.62325 # 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 0.919490 0.671329 1.437767 2 6 0 0.919660 -0.672971 1.437113 3 6 0 1.179401 -1.288734 0.097030 4 6 0 2.473542 -0.761086 -0.528012 5 6 0 2.473256 0.761985 -0.527483 6 6 0 1.179092 1.288516 0.098313 7 6 0 -1.352707 -1.140023 -0.236176 8 6 0 -0.010803 -0.774307 -0.850443 9 6 0 -0.010719 0.774385 -0.850141 10 6 0 -1.352610 1.140233 -0.236157 11 8 0 -2.059188 0.000150 0.170346 12 8 0 -1.871176 2.211355 0.037563 13 8 0 -1.871511 -2.211012 0.037612 14 1 0 1.174563 2.404012 0.137343 15 1 0 1.175460 -2.404275 0.134984 16 1 0 2.526038 1.141786 -1.582269 17 1 0 3.369418 1.157870 0.012482 18 1 0 2.526940 -1.140141 -1.583020 19 1 0 3.369625 -1.156941 0.012118 20 1 0 0.658684 -1.307830 2.290808 21 1 0 0.658349 1.305253 2.292110 22 1 0 0.103989 1.223701 -1.863701 23 1 0 0.103310 -1.223261 -1.864246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344300 0.000000 3 C 2.388927 1.497482 0.000000 4 C 2.886378 2.506797 1.530977 0.000000 5 C 2.506913 2.886589 2.503902 1.523072 0.000000 6 C 1.497482 2.388959 2.577250 2.503748 1.530919 7 C 3.353499 2.860365 2.558263 3.856027 4.282579 8 C 2.862029 2.471628 1.605903 2.505216 2.938545 9 C 2.471929 2.862163 2.563197 2.938195 2.504873 10 C 2.860827 3.354215 3.524482 4.282480 3.855541 11 O 3.305958 3.306256 3.486409 4.648960 4.648699 12 O 3.481388 4.250511 4.643293 5.294512 4.614546 13 O 4.249472 3.480634 3.187819 4.615377 5.294813 14 H 2.181365 3.349956 3.692969 3.485382 2.196553 15 H 3.349941 2.181373 1.116194 2.196509 3.485447 16 H 3.452962 3.871752 3.246676 2.176038 1.122323 17 H 2.875814 3.373851 3.284691 2.185663 1.118657 18 H 3.871753 3.452941 2.158821 1.122309 2.176035 19 H 3.373160 2.875268 2.195828 1.118662 2.185618 20 H 2.170892 1.095422 2.254811 3.396820 3.939489 21 H 1.095425 2.170869 3.437824 3.939260 3.396929 22 H 3.445265 3.893336 3.363526 3.367229 2.759001 23 H 3.893445 3.445029 2.238049 2.759915 3.368202 6 7 8 9 10 6 C 0.000000 7 C 3.524159 0.000000 8 C 2.563441 1.520453 0.000000 9 C 1.606097 2.417198 1.548692 0.000000 10 C 2.558002 2.280256 2.417283 1.520360 0.000000 11 O 3.485905 1.401559 2.416127 2.416001 1.401530 12 O 3.187391 3.402275 3.628184 2.512808 1.221121 13 O 4.642905 1.221121 2.512965 3.628119 3.402213 14 H 1.116187 4.368843 3.533062 2.244036 2.850130 15 H 3.692975 2.850916 2.243898 3.532898 4.369487 16 H 2.158738 4.697157 3.262292 2.665733 4.105598 17 H 2.195897 5.257434 3.987963 3.509488 4.728603 18 H 3.246837 4.106781 2.666579 3.262244 4.697346 19 H 3.284223 4.728885 3.509660 3.987510 5.257200 20 H 3.437859 3.234115 3.255813 3.827438 4.052638 21 H 2.254817 4.051660 3.827267 3.256258 3.234706 22 H 2.238202 3.218384 2.243192 1.114606 2.185760 23 H 3.364219 2.185755 1.114620 2.243212 3.218148 11 12 13 14 15 11 O 0.000000 12 O 2.223153 0.000000 13 O 2.223078 4.422367 0.000000 14 H 4.029490 3.053457 5.530548 0.000000 15 H 4.030565 5.531322 3.054646 4.808287 0.000000 16 H 5.039771 4.806592 5.762266 2.525225 4.165042 17 H 5.552927 5.345492 6.230356 2.527024 4.185372 18 H 5.040548 5.762138 4.808283 4.165284 2.525088 19 H 5.553008 6.229932 5.346141 4.185017 2.526915 20 H 3.687004 4.884872 3.506354 4.322189 2.473222 21 H 3.686487 3.507492 4.883347 2.473210 4.322175 22 H 3.211504 2.914025 4.394866 2.558014 4.278435 23 H 3.211338 4.394548 2.914212 4.279141 2.557581 16 17 18 19 20 16 H 0.000000 17 H 1.804101 0.000000 18 H 2.281928 2.921687 0.000000 19 H 2.921961 2.314812 1.804125 0.000000 20 H 4.948572 4.314919 4.304073 3.544629 0.000000 21 H 4.304160 3.545182 4.948557 4.314137 2.613084 22 H 2.439721 3.766620 3.396649 4.455394 4.896559 23 H 3.397436 4.456384 2.441307 3.767487 4.192859 21 22 23 21 H 0.000000 22 H 4.193415 0.000000 23 H 4.896605 2.446962 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3011441 0.8991478 0.6704939 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.7148956286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000213 0.000000 0.000294 Rot= 1.000000 0.000000 0.000008 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.150948938787 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9968 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 0.001442996 -0.000344449 -0.002367347 2 6 0.001445875 0.000353952 -0.002345009 3 6 -0.022019280 0.006406077 -0.017299409 4 6 -0.005414839 -0.000032017 0.000046180 5 6 -0.005388898 0.000012935 0.000055960 6 6 -0.022049968 -0.006424905 -0.017362692 7 6 0.007747568 -0.000164161 0.006611763 8 6 0.015583906 -0.002835197 0.020783545 9 6 0.015611237 0.002868926 0.020833136 10 6 0.007730199 0.000163056 0.006617306 11 8 0.003381630 -0.000005022 -0.011704114 12 8 -0.000672821 -0.002451782 -0.003721688 13 8 -0.000649422 0.002450852 -0.003729444 14 1 -0.001171404 -0.000241556 -0.000928715 15 1 -0.001172215 0.000240105 -0.000925615 16 1 0.001417763 0.000175801 0.000373944 17 1 -0.001998712 0.000173285 0.001967530 18 1 0.001409511 -0.000176245 0.000372078 19 1 -0.001997763 -0.000179661 0.001960898 20 1 0.003506467 -0.000392692 -0.000161831 21 1 0.003506783 0.000396325 -0.000164739 22 1 -0.000123980 -0.001327356 0.000543765 23 1 -0.000124634 0.001333729 0.000544499 ------------------------------------------------------------------- Cartesian Forces: Max 0.022049968 RMS 0.007169800 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 = 0.000025247 at pt 47 Maximum DWI gradient std dev = 0.016460996 at pt 59 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25861 NET REACTION COORDINATE UP TO THIS POINT = 3.88186 # 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 0.921057 0.671251 1.435808 2 6 0 0.921230 -0.672886 1.435170 3 6 0 1.166229 -1.285427 0.086941 4 6 0 2.469570 -0.761081 -0.527817 5 6 0 2.469300 0.761965 -0.527281 6 6 0 1.165901 1.285196 0.088181 7 6 0 -1.347464 -1.140188 -0.231501 8 6 0 -0.002154 -0.775677 -0.838066 9 6 0 -0.002051 0.775781 -0.837734 10 6 0 -1.347379 1.140398 -0.231477 11 8 0 -2.057640 0.000147 0.164188 12 8 0 -1.871553 2.210188 0.035555 13 8 0 -1.871875 -2.209846 0.035600 14 1 0 1.164804 2.401348 0.129795 15 1 0 1.165692 -2.401622 0.127465 16 1 0 2.538018 1.143772 -1.580035 17 1 0 3.354141 1.159413 0.030121 18 1 0 2.538847 -1.142127 -1.580795 19 1 0 3.354345 -1.158536 0.029692 20 1 0 0.687080 -1.312891 2.292809 21 1 0 0.686747 1.310344 2.294086 22 1 0 0.102291 1.212320 -1.859237 23 1 0 0.101622 -1.211839 -1.859786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344138 0.000000 3 C 2.389172 1.500984 0.000000 4 C 2.881890 2.501690 1.533480 0.000000 5 C 2.501800 2.882106 2.503412 1.523046 0.000000 6 C 1.500991 2.389211 2.570623 2.503249 1.533432 7 C 3.347748 2.853618 2.537943 3.847242 4.274735 8 C 2.848934 2.455771 1.574993 2.491162 2.927288 9 C 2.456023 2.849066 2.543321 2.926927 2.490813 10 C 2.854074 3.348477 3.507740 4.274639 3.846784 11 O 3.307572 3.307875 3.471599 4.642625 4.642379 12 O 3.482485 4.250961 4.631424 5.290668 4.610547 13 O 4.249914 3.481734 3.176045 4.611344 5.290963 14 H 2.181357 3.348768 3.687024 3.483651 2.195686 15 H 3.348755 2.181372 1.116931 2.195648 3.483729 16 H 3.454439 3.873721 3.249865 2.177226 1.121958 17 H 2.852044 3.354182 3.281375 2.186791 1.118752 18 H 3.873690 3.454405 2.164707 1.121943 2.177221 19 H 3.353532 2.851539 2.192539 1.118755 2.186743 20 H 2.173941 1.095434 2.257474 3.381966 3.928644 21 H 1.095437 2.173918 3.440845 3.928409 3.382060 22 H 3.438088 3.883012 3.340406 3.357230 2.753117 23 H 3.883097 3.437872 2.220034 2.753997 3.358180 6 7 8 9 10 6 C 0.000000 7 C 3.507375 0.000000 8 C 2.543518 1.520081 0.000000 9 C 1.575098 2.418386 1.551458 0.000000 10 C 2.537661 2.280585 2.418455 1.520000 0.000000 11 O 3.471072 1.400458 2.414837 2.414726 1.400426 12 O 3.175611 3.401618 3.629498 2.513006 1.220867 13 O 4.630999 1.220868 2.513163 3.629451 3.401552 14 H 1.116928 4.357120 3.520232 2.222640 2.834003 15 H 3.687027 2.834788 2.222569 3.520103 4.357783 16 H 2.164636 4.704464 3.269140 2.671774 4.112776 17 H 2.192621 5.240390 3.970269 3.487746 4.708830 18 H 3.249978 4.113880 2.672568 3.269048 4.704607 19 H 3.280935 4.709093 3.487932 3.969811 5.240182 20 H 3.440888 3.246742 3.250542 3.825931 4.065669 21 H 2.257485 4.064690 3.825761 3.250923 3.247309 22 H 2.220138 3.207118 2.237371 1.115760 2.180899 23 H 3.341025 2.180894 1.115759 2.237403 3.206870 11 12 13 14 15 11 O 0.000000 12 O 2.221588 0.000000 13 O 2.221511 4.420034 0.000000 14 H 4.018842 3.043827 5.522082 0.000000 15 H 4.019914 5.522870 3.045000 4.802971 0.000000 16 H 5.046807 4.815775 5.770977 2.527990 4.167572 17 H 5.536176 5.330294 6.217971 2.519035 4.180880 18 H 5.047519 5.770809 4.817387 4.167772 2.527852 19 H 5.536264 6.217583 5.330915 4.180536 2.518933 20 H 3.713299 4.904476 3.528139 4.324630 2.470449 21 H 3.712781 3.529246 4.902962 2.470422 4.324619 22 H 3.198267 2.912394 4.381661 2.549307 4.258918 23 H 3.198093 4.381325 2.912593 4.259567 2.548920 16 17 18 19 20 16 H 0.000000 17 H 1.805244 0.000000 18 H 2.285900 2.925208 0.000000 19 H 2.925446 2.317949 1.805262 0.000000 20 H 4.945714 4.283136 4.296860 3.501403 0.000000 21 H 4.296948 3.501901 4.945664 4.282397 2.623235 22 H 2.452634 3.761249 3.399670 4.445769 4.894706 23 H 3.400469 4.446736 2.454131 3.762070 4.194880 21 22 23 21 H 0.000000 22 H 4.195389 0.000000 23 H 4.894735 2.424160 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3050418 0.9030133 0.6722309 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.2633402311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000271 0.000000 0.000369 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.154868989996 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 0.002386111 -0.000212574 -0.001599627 2 6 0.002390046 0.000221873 -0.001578144 3 6 -0.012986399 0.002682272 -0.009962288 4 6 -0.004676960 -0.000192971 0.000550018 5 6 -0.004654961 0.000172670 0.000560142 6 6 -0.013001852 -0.002696797 -0.010005888 7 6 0.006038767 -0.000260795 0.005844053 8 6 0.007173167 -0.000487691 0.012686622 9 6 0.007183467 0.000516100 0.012709555 10 6 0.006024969 0.000261598 0.005852774 11 8 0.002403834 -0.000004413 -0.010400946 12 8 -0.000580029 -0.001860985 -0.003392875 13 8 -0.000554559 0.001860773 -0.003400096 14 1 -0.000903152 0.000188346 -0.000689237 15 1 -0.000904175 -0.000189010 -0.000686931 16 1 0.001093476 0.000174964 0.000533908 17 1 -0.001684434 -0.000069012 0.001503757 18 1 0.001085940 -0.000175862 0.000530723 19 1 -0.001681357 0.000062902 0.001498083 20 1 0.003009918 0.000014108 -0.000476583 21 1 0.003009929 -0.000010127 -0.000479897 22 1 -0.000085353 -0.000799339 0.000204122 23 1 -0.000086394 0.000803970 0.000198755 ------------------------------------------------------------------- Cartesian Forces: Max 0.013001852 RMS 0.004439691 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 = 0.000023199 at pt 71 Maximum DWI gradient std dev = 0.040274176 at pt 30 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 4.13977 # 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 0.925070 0.671380 1.433433 2 6 0 0.925249 -0.673001 1.432819 3 6 0 1.155184 -1.284505 0.079036 4 6 0 2.464150 -0.761212 -0.526847 5 6 0 2.463903 0.762068 -0.526297 6 6 0 1.154847 1.284261 0.080237 7 6 0 -1.341331 -1.140550 -0.225183 8 6 0 0.002658 -0.775644 -0.827652 9 6 0 0.002763 0.775778 -0.827303 10 6 0 -1.341263 1.140762 -0.225148 11 8 0 -2.056452 0.000143 0.155603 12 8 0 -1.872185 2.209035 0.032657 13 8 0 -1.872481 -2.208694 0.032695 14 1 0 1.153113 2.400725 0.121380 15 1 0 1.153975 -2.401010 0.119085 16 1 0 2.552607 1.147063 -1.575895 17 1 0 3.335647 1.159161 0.052556 18 1 0 2.553331 -1.145421 -1.576676 19 1 0 3.335850 -1.158366 0.052029 20 1 0 0.724004 -1.317577 2.295793 21 1 0 0.723667 1.315077 2.297028 22 1 0 0.098723 1.199990 -1.855646 23 1 0 0.098035 -1.199436 -1.856259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344382 0.000000 3 C 2.390152 1.503175 0.000000 4 C 2.874680 2.493248 1.534380 0.000000 5 C 2.493345 2.874894 2.503525 1.523281 0.000000 6 C 1.503183 2.390203 2.568766 2.503355 1.534339 7 C 3.342256 2.846921 2.519099 3.836220 4.265024 8 C 2.838526 2.443653 1.552205 2.479846 2.917722 9 C 2.443865 2.838678 2.528693 2.917368 2.479517 10 C 2.847363 3.343003 3.493807 4.264937 3.835803 11 O 3.312534 3.312845 3.459882 4.634785 4.634557 12 O 3.485856 4.253496 4.622979 5.285756 4.605193 13 O 4.252433 3.485110 3.165917 4.605937 5.286031 14 H 2.182686 3.349566 3.685474 3.483800 2.196099 15 H 3.349550 2.182710 1.117223 2.196070 3.483890 16 H 3.454157 3.874699 3.256396 2.179413 1.121492 17 H 2.820572 3.327456 3.275152 2.187018 1.119236 18 H 3.874629 3.454112 2.171530 1.121477 2.179405 19 H 3.326876 2.820134 2.184479 1.119236 2.186966 20 H 2.177165 1.095765 2.258544 3.362282 3.913613 21 H 1.095767 2.177142 3.444346 3.913377 3.362351 22 H 3.432247 3.873660 3.321418 3.347726 2.748276 23 H 3.873759 3.432120 2.206846 2.749159 3.348676 6 7 8 9 10 6 C 0.000000 7 C 3.493407 0.000000 8 C 2.528836 1.517376 0.000000 9 C 1.552250 2.416909 1.551422 0.000000 10 C 2.518812 2.281311 2.416970 1.517303 0.000000 11 O 3.459346 1.399134 2.410097 2.409995 1.399099 12 O 3.165501 3.401177 3.628151 2.511809 1.220471 13 O 4.622522 1.220473 2.511966 3.628114 3.401107 14 H 1.117224 4.345456 3.509064 2.205393 2.815937 15 H 3.685475 2.816706 2.205370 3.508977 4.346131 16 H 2.171481 4.713847 3.280078 2.683272 4.121502 17 H 2.184560 5.219188 3.953106 3.468320 4.685183 18 H 3.256450 4.122493 2.683972 3.279933 4.713928 19 H 3.274751 4.685423 3.468499 3.952671 5.219023 20 H 3.444398 3.263781 3.251144 3.828322 4.082144 21 H 2.258545 4.081160 3.828132 3.251459 3.264306 22 H 2.206840 3.195355 2.229155 1.116537 2.176141 23 H 3.321990 2.176155 1.116570 2.229193 3.195094 11 12 13 14 15 11 O 0.000000 12 O 2.219972 0.000000 13 O 2.219890 4.417729 0.000000 14 H 4.008151 3.032663 5.514420 0.000000 15 H 4.009203 5.515218 3.033791 4.801736 0.000000 16 H 5.055387 4.826387 5.781875 2.531994 4.173482 17 H 5.516218 5.312640 6.202212 2.511906 4.175994 18 H 5.056006 5.781653 4.827881 4.173626 2.531858 19 H 5.516320 6.201886 5.313217 4.175677 2.511820 20 H 3.748031 4.929399 3.557729 4.328739 2.469161 21 H 3.747507 3.558790 4.927895 2.469109 4.328729 22 H 3.182692 2.910041 4.366990 2.542073 4.240321 23 H 3.182513 4.366629 2.910272 4.240921 2.541805 16 17 18 19 20 16 H 0.000000 17 H 1.806972 0.000000 18 H 2.292484 2.928738 0.000000 19 H 2.928926 2.317527 1.806982 0.000000 20 H 4.940466 4.241111 4.286267 3.446964 0.000000 21 H 4.286348 3.447376 4.940374 4.240452 2.632655 22 H 2.470346 3.757736 3.406446 4.436222 4.895260 23 H 3.407285 4.437193 2.471753 3.758550 4.200634 21 22 23 21 H 0.000000 22 H 4.201012 0.000000 23 H 4.895302 2.399426 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3084120 0.9067558 0.6738009 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.7758914835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000339 0.000000 0.000465 Rot= 1.000000 0.000000 0.000019 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.157129273052 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 0.003429390 -0.000267420 -0.000165076 2 6 0.003432388 0.000276337 -0.000148731 3 6 -0.005379223 -0.000024864 -0.003985781 4 6 -0.003026587 -0.000408044 0.001185753 5 6 -0.003007438 0.000387666 0.001196873 6 6 -0.005377718 0.000018338 -0.004006324 7 6 0.003030222 -0.000371055 0.004105925 8 6 0.000973968 0.000643195 0.005312396 9 6 0.000976238 -0.000629960 0.005337879 10 6 0.003017030 0.000373727 0.004115353 11 8 0.000628327 -0.000003661 -0.007820504 12 8 -0.000532364 -0.000910708 -0.002606161 13 8 -0.000505968 0.000910059 -0.002613452 14 1 -0.000494347 0.000611615 -0.000339628 15 1 -0.000495751 -0.000611558 -0.000338382 16 1 0.000596965 0.000104038 0.000724234 17 1 -0.001097983 -0.000343266 0.000728129 18 1 0.000591115 -0.000105770 0.000718727 19 1 -0.001092715 0.000337201 0.000725022 20 1 0.002233720 0.000584601 -0.000882996 21 1 0.002233202 -0.000580498 -0.000885492 22 1 -0.000066395 -0.000069246 -0.000188312 23 1 -0.000066073 0.000079274 -0.000169451 ------------------------------------------------------------------- Cartesian Forces: Max 0.007820504 RMS 0.002230482 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 = 0.000009702 at pt 79 Maximum DWI gradient std dev = 0.108031722 at pt 62 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25408 NET REACTION COORDINATE UP TO THIS POINT = 4.39384 # 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 0.934821 0.671535 1.432069 2 6 0 0.935007 -0.673130 1.431484 3 6 0 1.148198 -1.287255 0.074807 4 6 0 2.458189 -0.761659 -0.524202 5 6 0 2.457976 0.762459 -0.523627 6 6 0 1.147870 1.287000 0.075969 7 6 0 -1.336850 -1.141152 -0.218553 8 6 0 0.002437 -0.774605 -0.821343 9 6 0 0.002548 0.774787 -0.820978 10 6 0 -1.336808 1.141373 -0.218498 11 8 0 -2.058163 0.000138 0.144369 12 8 0 -1.873547 2.208738 0.028797 13 8 0 -1.873791 -2.208398 0.028820 14 1 0 1.142296 2.403885 0.115130 15 1 0 1.143099 -2.404176 0.112888 16 1 0 2.565658 1.150971 -1.569263 17 1 0 3.319012 1.155250 0.074127 18 1 0 2.566245 -1.149344 -1.570091 19 1 0 3.319211 -1.154592 0.073475 20 1 0 0.765394 -1.318284 2.300276 21 1 0 0.765048 1.315851 2.301452 22 1 0 0.091911 1.191458 -1.853683 23 1 0 0.091379 -1.190880 -1.854140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344665 0.000000 3 C 2.392603 1.504385 0.000000 4 C 2.863860 2.480450 1.533342 0.000000 5 C 2.480527 2.864055 2.504988 1.524118 0.000000 6 C 1.504392 2.392664 2.574255 2.504824 1.533308 7 C 3.342287 2.846577 2.506565 3.826193 4.256466 8 C 2.835230 2.440331 1.542291 2.473697 2.912193 9 C 2.440495 2.835407 2.523284 2.911857 2.473397 10 C 2.847001 3.343053 3.487050 4.256405 3.825841 11 O 3.326695 3.327014 3.455861 4.628689 4.628484 12 O 3.495582 4.261533 4.621149 5.281382 4.599889 13 O 4.260449 3.494834 3.159595 4.600537 5.281609 14 H 2.185958 3.353174 3.691365 3.487261 2.198478 15 H 3.353151 2.185983 1.117582 2.198456 3.487353 16 H 3.449273 3.871803 3.264522 2.182167 1.120666 17 H 2.786100 3.296797 3.267761 2.184846 1.119365 18 H 3.871706 3.449228 2.176135 1.120651 2.182155 19 H 3.296337 2.785754 2.175062 1.119363 2.184798 20 H 2.177583 1.095350 2.258365 3.339620 3.894708 21 H 1.095350 2.177561 3.446870 3.894495 3.339659 22 H 3.431762 3.870378 3.313432 3.343868 2.747972 23 H 3.870291 3.431486 2.201588 2.748591 3.344633 6 7 8 9 10 6 C 0.000000 7 C 3.486617 0.000000 8 C 2.523370 1.513738 0.000000 9 C 1.542284 2.414068 1.549392 0.000000 10 C 2.506301 2.282525 2.414119 1.513685 0.000000 11 O 3.455336 1.398052 2.403934 2.403853 1.398014 12 O 3.159238 3.401616 3.625243 2.509594 1.220046 13 O 4.620657 1.220047 2.509736 3.625218 3.401542 14 H 1.117585 4.338755 3.504148 2.197563 2.801999 15 H 3.691364 2.802718 2.197590 3.504108 4.339433 16 H 2.176101 4.723115 3.292009 2.696475 4.129637 17 H 2.175136 5.199632 3.940288 3.456139 4.665027 18 H 3.264517 4.130481 2.697066 3.291807 4.723136 19 H 3.267430 4.665229 3.456309 3.939899 5.199540 20 H 3.446931 3.285621 3.259171 3.834724 4.100413 21 H 2.258354 4.099423 3.834505 3.259406 3.286091 22 H 2.201758 3.186860 2.222416 1.117175 2.171999 23 H 3.313816 2.171970 1.117078 2.222422 3.186604 11 12 13 14 15 11 O 0.000000 12 O 2.219314 0.000000 13 O 2.219229 4.417136 0.000000 14 H 4.002723 3.023382 5.511569 0.000000 15 H 4.003723 5.512368 3.024405 4.808062 0.000000 16 H 5.063662 4.835205 5.792059 2.536323 4.182389 17 H 5.500294 5.298543 6.187195 2.509754 4.172003 18 H 5.064172 5.791797 4.836531 4.182468 2.536210 19 H 5.500416 6.186979 5.299035 4.171745 2.509676 20 H 3.789280 4.956158 3.594038 4.332604 2.471131 21 H 3.788751 3.595051 4.954661 2.471061 4.332590 22 H 3.167692 2.905446 4.355092 2.539589 4.230956 23 H 3.167505 4.354743 2.905646 4.231404 2.539173 16 17 18 19 20 16 H 0.000000 17 H 1.807842 0.000000 18 H 2.300316 2.929379 0.000000 19 H 2.929514 2.309842 1.807842 0.000000 20 H 4.930670 4.194648 4.272159 3.392259 0.000000 21 H 4.272215 3.392565 4.930552 4.194129 2.634135 22 H 2.490373 3.759248 3.417910 4.430954 4.899772 23 H 3.418695 4.431721 2.491460 3.759775 4.210664 21 22 23 21 H 0.000000 22 H 4.211145 0.000000 23 H 4.899640 2.382338 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3098666 0.9088037 0.6742991 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0422559444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000365 0.000000 0.000501 Rot= 1.000000 0.000001 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.158211558209 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 0.003729877 -0.000338626 0.000479324 2 6 0.003731195 0.000347958 0.000487700 3 6 -0.002104774 -0.000020512 -0.001026564 4 6 -0.001085032 -0.000335403 0.001225410 5 6 -0.001069396 0.000316747 0.001235885 6 6 -0.002090186 0.000026734 -0.001044018 7 6 -0.000233191 -0.000247402 0.001571829 8 6 -0.000377242 -0.000020393 0.001991451 9 6 -0.000399574 0.000039529 0.001931183 10 6 -0.000235140 0.000252371 0.001579847 11 8 -0.001232182 -0.000003081 -0.004537605 12 8 -0.000562584 -0.000021653 -0.001477829 13 8 -0.000536523 0.000019628 -0.001484868 14 1 -0.000148382 0.000454515 -0.000077861 15 1 -0.000150962 -0.000453802 -0.000077746 16 1 0.000166339 0.000010156 0.000574222 17 1 -0.000236915 -0.000270012 0.000158513 18 1 0.000161925 -0.000012477 0.000567585 19 1 -0.000230885 0.000264813 0.000157620 20 1 0.001410817 0.000603008 -0.000802917 21 1 0.001409842 -0.000599552 -0.000804057 22 1 0.000044428 0.000435653 -0.000282667 23 1 0.000038544 -0.000448197 -0.000344437 ------------------------------------------------------------------- Cartesian Forces: Max 0.004537605 RMS 0.001163511 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 = 0.000022708 at pt 23 Maximum DWI gradient std dev = 0.211580770 at pt 32 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24599 NET REACTION COORDINATE UP TO THIS POINT = 4.63983 # 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 0.950971 0.671437 1.433877 2 6 0 0.951149 -0.672968 1.433316 3 6 0 1.145536 -1.289392 0.073434 4 6 0 2.455962 -0.762155 -0.520657 5 6 0 2.455818 0.762867 -0.520032 6 6 0 1.145324 1.289171 0.074613 7 6 0 -1.339299 -1.141449 -0.216341 8 6 0 0.000005 -0.774039 -0.816785 9 6 0 0.000027 0.774235 -0.816458 10 6 0 -1.339288 1.141672 -0.216268 11 8 0 -2.065806 0.000124 0.132639 12 8 0 -1.876329 2.209623 0.025084 13 8 0 -1.876491 -2.209301 0.025089 14 1 0 1.135465 2.406404 0.112014 15 1 0 1.136079 -2.406659 0.109786 16 1 0 2.574712 1.153378 -1.562330 17 1 0 3.310859 1.151506 0.088074 18 1 0 2.575083 -1.151777 -1.563244 19 1 0 3.311009 -1.151075 0.087265 20 1 0 0.809620 -1.317544 2.307912 21 1 0 0.809258 1.315214 2.309024 22 1 0 0.086326 1.189396 -1.849128 23 1 0 0.085338 -1.188531 -1.850242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344406 0.000000 3 C 2.394475 1.505671 0.000000 4 C 2.853136 2.467879 1.532364 0.000000 5 C 2.467932 2.853282 2.506154 1.525022 0.000000 6 C 1.505645 2.394529 2.578563 2.506004 1.532316 7 C 3.354864 2.861292 2.506044 3.826287 4.256942 8 C 2.838876 2.444963 1.539584 2.473774 2.912243 9 C 2.445172 2.839104 2.522430 2.911976 2.473642 10 C 2.861709 3.355614 3.488316 4.256892 3.826041 11 O 3.353330 3.353630 3.461080 4.631873 4.631721 12 O 3.513450 4.276340 4.623539 5.281859 4.599755 13 O 4.275263 3.512687 3.159306 4.600241 5.282030 14 H 2.188942 3.355942 3.696011 3.490523 2.200916 15 H 3.355914 2.188976 1.117898 2.200896 3.490598 16 H 3.441811 3.865927 3.268852 2.183678 1.119384 17 H 2.758755 3.272096 3.262947 2.182544 1.118896 18 H 3.865822 3.441771 2.177442 1.119367 2.183661 19 H 3.271803 2.758510 2.169930 1.118898 2.182507 20 H 2.177146 1.095640 2.259762 3.319593 3.877543 21 H 1.095634 2.177123 3.448901 3.877395 3.319610 22 H 3.434241 3.871790 3.310975 3.344930 2.750075 23 H 3.872239 3.434703 2.198800 2.751264 3.346130 6 7 8 9 10 6 C 0.000000 7 C 3.487968 0.000000 8 C 2.522535 1.513029 0.000000 9 C 1.539764 2.413250 1.548274 0.000000 10 C 2.505926 2.283121 2.413353 1.512945 0.000000 11 O 3.460689 1.397422 2.401731 2.401604 1.397389 12 O 3.159125 3.402406 3.623756 2.507837 1.219501 13 O 4.623108 1.219497 2.507981 3.623673 3.402331 14 H 1.117903 4.338149 3.502450 2.194370 2.798521 15 H 3.696009 2.799037 2.194230 3.502374 4.338709 16 H 2.177424 4.732589 3.301498 2.707227 4.139012 17 H 2.169948 5.193677 3.935511 3.452842 4.660106 18 H 3.268794 4.139642 2.707565 3.301230 4.732499 19 H 3.262691 4.660217 3.452855 3.935242 5.193657 20 H 3.448954 3.319746 3.273317 3.846123 4.127594 21 H 2.259693 4.126616 3.845849 3.273554 3.320161 22 H 2.198229 3.182960 2.219968 1.116339 2.168153 23 H 3.311744 2.168280 1.116744 2.220008 3.182652 11 12 13 14 15 11 O 0.000000 12 O 2.220215 0.000000 13 O 2.220127 4.418924 0.000000 14 H 4.004841 3.019467 5.512184 0.000000 15 H 4.005645 5.512878 3.020215 4.813064 0.000000 16 H 5.073197 4.842242 5.800062 2.538688 4.188019 17 H 5.498745 5.294384 6.181229 2.511510 4.170213 18 H 5.073534 5.799729 4.843312 4.188036 2.538600 19 H 5.498859 6.181151 5.294701 4.170043 2.511437 20 H 3.838768 4.986635 3.636166 4.335427 2.474774 21 H 3.838243 3.637132 4.985159 2.474664 4.335412 22 H 3.158076 2.899233 4.349308 2.535327 4.227402 23 H 3.157869 4.348843 2.899588 4.228094 2.535665 16 17 18 19 20 16 H 0.000000 17 H 1.807139 0.000000 18 H 2.305155 2.928025 0.000000 19 H 2.928105 2.302581 1.807143 0.000000 20 H 4.919327 4.156932 4.257955 3.349019 0.000000 21 H 4.257981 3.349243 4.919211 4.156628 2.632758 22 H 2.505118 3.761888 3.428808 4.430124 4.908042 23 H 3.429930 4.431346 2.506501 3.763015 4.222732 21 22 23 21 H 0.000000 22 H 4.222404 0.000000 23 H 4.908390 2.377927 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3097416 0.9068803 0.6727855 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.9105883947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000732 0.000002 0.000703 Rot= 1.000000 -0.000002 0.000003 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.158803065397 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 0.003164930 0.000468955 0.000462819 2 6 0.003156997 -0.000463672 0.000456747 3 6 -0.001766423 0.000677477 0.000765869 4 6 -0.000322657 0.000056529 0.000658799 5 6 -0.000312033 -0.000073798 0.000663907 6 6 -0.001825615 -0.000701019 0.000738983 7 6 -0.000245545 0.000399284 0.000043032 8 6 -0.000331553 -0.000194821 0.001984309 9 6 -0.000207999 0.000182957 0.002255164 10 6 -0.000267261 -0.000393457 0.000048503 11 8 -0.002157793 -0.000000659 -0.002734935 12 8 -0.001100361 0.000718483 -0.000701189 13 8 -0.001084396 -0.000731610 -0.000707572 14 1 0.000090817 0.000159256 0.000079824 15 1 0.000092276 -0.000165350 0.000083619 16 1 0.000029845 0.000069172 -0.000065120 17 1 0.000457226 0.000024094 0.000106090 18 1 0.000028266 -0.000071884 -0.000073221 19 1 0.000458096 -0.000027674 0.000104490 20 1 0.000860715 0.000702560 -0.001141347 21 1 0.000860196 -0.000698436 -0.001134371 22 1 0.000200845 0.000721389 -0.001072510 23 1 0.000221426 -0.000657774 -0.000821891 ------------------------------------------------------------------- Cartesian Forces: Max 0.003164930 RMS 0.000972022 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= -0.0022407565 Current lowest Hessian eigenvalue = 0.0001475716 Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011935 at pt 19 Maximum DWI gradient std dev = 0.368303513 at pt 29 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25234 NET REACTION COORDINATE UP TO THIS POINT = 4.89217 # 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 0.969013 0.671300 1.437807 2 6 0 0.969275 -0.672853 1.437328 3 6 0 1.145499 -1.289859 0.074416 4 6 0 2.456152 -0.762497 -0.518834 5 6 0 2.455897 0.763060 -0.518222 6 6 0 1.144610 1.289363 0.075012 7 6 0 -1.343713 -1.141586 -0.216401 8 6 0 -0.000402 -0.774296 -0.809316 9 6 0 0.000096 0.774796 -0.808666 10 6 0 -1.343670 1.141926 -0.216201 11 8 0 -2.077121 0.000174 0.119476 12 8 0 -1.881513 2.210576 0.021287 13 8 0 -1.881568 -2.210211 0.021215 14 1 0 1.135090 2.407492 0.113695 15 1 0 1.136249 -2.408005 0.112072 16 1 0 2.578867 1.154774 -1.558912 17 1 0 3.309360 1.149678 0.093352 18 1 0 2.579011 -1.153366 -1.559819 19 1 0 3.309883 -1.149292 0.092109 20 1 0 0.844153 -1.315526 2.312615 21 1 0 0.843882 1.313266 2.313697 22 1 0 0.080594 1.187337 -1.847910 23 1 0 0.081660 -1.187167 -1.846441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344153 0.000000 3 C 2.395020 1.506412 0.000000 4 C 2.845312 2.458742 1.532276 0.000000 5 C 2.458717 2.845359 2.506559 1.525557 0.000000 6 C 1.506667 2.395190 2.579222 2.506576 1.532447 7 C 3.372190 2.881743 2.510525 3.830685 4.260964 8 C 2.842371 2.449075 1.536189 2.473697 2.912319 9 C 2.448704 2.842443 2.520830 2.911956 2.472945 10 C 2.881967 3.373024 3.491990 4.261110 3.830335 11 O 3.386346 3.386772 3.471526 4.641086 4.640788 12 O 3.535732 4.294918 4.628031 5.286420 4.604292 13 O 4.293676 3.534990 3.164335 4.604709 5.286297 14 H 2.189798 3.356788 3.697574 3.492010 2.201819 15 H 3.356733 2.189734 1.118819 2.201791 3.492048 16 H 3.435942 3.861147 3.270861 2.184662 1.118748 17 H 2.741100 3.256362 3.260981 2.181548 1.118882 18 H 3.860991 3.435845 2.178144 1.118714 2.184666 19 H 3.256551 2.741360 2.169016 1.118802 2.181487 20 H 2.174478 1.093074 2.258539 3.304767 3.864178 21 H 1.093144 2.174492 3.446971 3.864122 3.304707 22 H 3.442604 3.878511 3.311474 3.348369 2.755023 23 H 3.876542 3.440278 2.198179 2.753380 3.347321 6 7 8 9 10 6 C 0.000000 7 C 3.490872 0.000000 8 C 2.520273 1.513583 0.000000 9 C 1.534790 2.414358 1.549093 0.000000 10 C 2.509597 2.283513 2.414138 1.513772 0.000000 11 O 3.470381 1.397969 2.403170 2.403398 1.397937 12 O 3.163691 3.403339 3.624630 2.508135 1.219709 13 O 4.626842 1.219717 2.508071 3.624863 3.403311 14 H 1.118839 4.341588 3.502152 2.191953 2.802630 15 H 3.697563 2.803912 2.193157 3.502689 4.342784 16 H 2.178282 4.739435 3.306937 2.712437 4.146002 17 H 2.169330 5.195857 3.933321 3.450421 4.663322 18 H 3.270642 4.146404 2.712990 3.306484 4.739313 19 H 3.261248 4.663817 3.451257 3.932964 5.196180 20 H 3.447113 3.348572 3.279124 3.850230 4.149764 21 H 2.258920 4.148888 3.850187 3.278884 3.348899 22 H 2.200039 3.180307 2.221090 1.121025 2.166348 23 H 3.309841 2.165824 1.119297 2.221020 3.180239 11 12 13 14 15 11 O 0.000000 12 O 2.221212 0.000000 13 O 2.221193 4.420787 0.000000 14 H 4.014164 3.024435 5.516517 0.000000 15 H 4.015611 5.517828 3.025657 4.815498 0.000000 16 H 5.082157 4.848375 5.806497 2.539962 4.191268 17 H 5.507833 5.298666 6.183834 2.511964 4.168918 18 H 5.082347 5.806227 4.849057 4.191093 2.539862 19 H 5.508342 6.184200 5.299221 4.169041 2.511860 20 H 3.882623 5.011271 3.671584 4.333677 2.474109 21 H 3.882149 3.672614 5.009835 2.474297 4.333646 22 H 3.152094 2.896684 4.345922 2.539417 4.228761 23 H 3.151975 4.345931 2.896381 4.227697 2.537396 16 17 18 19 20 16 H 0.000000 17 H 1.806550 0.000000 18 H 2.308140 2.927524 0.000000 19 H 2.927282 2.298971 1.806393 0.000000 20 H 4.909209 4.132748 4.246383 3.322364 0.000000 21 H 4.246457 3.321939 4.909080 4.132893 2.628792 22 H 2.515144 3.767606 3.435691 4.433037 4.915009 23 H 3.435608 4.431895 2.513972 3.765745 4.230321 21 22 23 21 H 0.000000 22 H 4.232900 0.000000 23 H 4.913237 2.374504 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3096218 0.9028356 0.6702762 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.6045684763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.001038 -0.000011 0.000749 Rot= 1.000000 0.000013 0.000045 -0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159217674063 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 0.002143605 0.000071477 -0.001034066 2 6 0.002175959 -0.000004779 -0.000992943 3 6 -0.000582622 -0.000075461 0.002424008 4 6 0.000064884 0.000304741 -0.000071574 5 6 0.000081320 -0.000275974 -0.000054545 6 6 0.000066772 0.000289375 0.002777137 7 6 -0.000259858 0.000416622 -0.000115009 8 6 -0.001614948 0.000196986 0.000383472 9 6 -0.002454028 -0.000282464 -0.000962962 10 6 -0.000203914 -0.000403406 -0.000110730 11 8 -0.000852006 -0.000001591 -0.002553922 12 8 -0.000845371 0.000074766 -0.000619303 13 8 -0.000825868 -0.000062484 -0.000620745 14 1 0.000050175 -0.000336755 0.000006771 15 1 0.000019676 0.000371301 -0.000017460 16 1 -0.000019914 0.000064822 -0.000407777 17 1 0.000538104 0.000163421 0.000087824 18 1 -0.000022351 -0.000067020 -0.000438584 19 1 0.000595367 -0.000176814 0.000119783 20 1 0.000556426 -0.000386290 0.000202242 21 1 0.000553157 0.000370485 0.000138209 22 1 0.000459261 -0.000072692 0.001443285 23 1 0.000376175 -0.000178267 0.000416888 ------------------------------------------------------------------- Cartesian Forces: Max 0.002777137 RMS 0.000853575 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 = 0.000012683 at pt -1 Maximum DWI gradient std dev = 0.440954924 at pt 59 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25443 NET REACTION COORDINATE UP TO THIS POINT = 5.14661 # 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 0.983910 0.672051 1.440431 2 6 0 0.983415 -0.672717 1.439383 3 6 0 1.144443 -1.288514 0.078290 4 6 0 2.455842 -0.762372 -0.518264 5 6 0 2.456799 0.763266 -0.517167 6 6 0 1.149698 1.290424 0.083493 7 6 0 -1.347508 -1.141889 -0.217099 8 6 0 -0.006096 -0.773170 -0.807590 9 6 0 -0.009598 0.771469 -0.810116 10 6 0 -1.347900 1.141526 -0.217946 11 8 0 -2.082807 -0.000215 0.110182 12 8 0 -1.885184 2.210563 0.018376 13 8 0 -1.885402 -2.210726 0.018511 14 1 0 1.133911 2.406588 0.115196 15 1 0 1.129598 -2.404927 0.109701 16 1 0 2.584602 1.155507 -1.557297 17 1 0 3.308976 1.150613 0.097990 18 1 0 2.585484 -1.152973 -1.559157 19 1 0 3.306548 -1.151728 0.099066 20 1 0 0.907282 -1.323655 2.329107 21 1 0 0.906112 1.321813 2.329925 22 1 0 0.094447 1.192016 -1.826343 23 1 0 0.085565 -1.188757 -1.837772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344769 0.000000 3 C 2.392701 1.502568 0.000000 4 C 2.839127 2.451216 1.533776 0.000000 5 C 2.451512 2.839189 2.507319 1.525638 0.000000 6 C 1.500384 2.391654 2.578949 2.506411 1.532058 7 C 3.387225 2.897802 2.513678 3.834085 4.265256 8 C 2.849978 2.457257 1.540813 2.478904 2.917333 9 C 2.462094 2.851666 2.522818 2.918260 2.483748 10 C 2.899648 3.387218 3.493512 4.264208 3.835146 11 O 3.409730 3.408923 3.475037 4.644907 4.645912 12 O 3.552599 4.308298 4.628798 5.288746 4.608068 13 O 4.308736 3.551684 3.167650 4.607847 5.290207 14 H 2.188005 3.355330 3.695302 3.491573 2.202368 15 H 3.355572 2.188601 1.116953 2.202556 3.491686 16 H 3.432538 3.858276 3.274514 2.185046 1.118953 17 H 2.727105 3.245321 3.261125 2.183373 1.120117 18 H 3.859182 3.433440 2.185453 1.119301 2.185011 19 H 3.243467 2.724491 2.166527 1.120890 2.183807 20 H 2.185969 1.105045 2.263549 3.289467 3.854544 21 H 1.104283 2.185679 3.455498 3.854565 3.289762 22 H 3.425394 3.864255 3.298962 3.332700 2.734680 23 H 3.875080 3.436885 2.191454 2.746110 3.343223 6 7 8 9 10 6 C 0.000000 7 C 3.498934 0.000000 8 C 2.527511 1.511297 0.000000 9 C 1.553003 2.408861 1.544645 0.000000 10 C 2.520125 2.283415 2.411261 1.509523 0.000000 11 O 3.480740 1.396853 2.398436 2.395963 1.396900 12 O 3.171972 3.403451 3.621583 2.505038 1.219575 13 O 4.634016 1.219530 2.506153 3.619219 3.403295 14 H 1.116726 4.342758 3.501716 2.199416 2.805485 15 H 3.695499 2.799664 2.189487 3.497617 4.338512 16 H 2.183883 4.747172 3.315655 2.726836 4.154350 17 H 2.163848 5.199778 3.938365 3.461407 4.667589 18 H 3.275663 4.155679 2.724956 3.316472 4.747113 19 H 3.258274 4.664793 3.455277 3.939812 5.198403 20 H 3.454700 3.405919 3.313029 3.883933 4.201243 21 H 2.259817 4.199519 3.881376 3.316815 3.406569 22 H 2.184196 3.180568 2.215835 1.104718 2.160985 23 H 3.312095 2.163903 1.114625 2.215314 3.179446 11 12 13 14 15 11 O 0.000000 12 O 2.221491 0.000000 13 O 2.221201 4.421289 0.000000 14 H 4.017462 3.027001 5.517716 0.000000 15 H 4.012754 5.513620 3.022624 4.811520 0.000000 16 H 5.089291 4.855396 5.813400 2.543018 4.191970 17 H 5.513246 5.301804 6.187607 2.511708 4.170335 18 H 5.090038 5.812818 4.857643 4.192970 2.544029 19 H 5.511012 6.185919 5.299463 4.169199 2.511918 20 H 3.951678 5.062415 3.731599 4.343671 2.478777 21 H 3.950779 3.731550 5.061028 2.476621 4.343723 22 H 3.148330 2.891257 4.347637 2.515004 4.214001 23 H 3.147856 4.345632 2.893945 4.223697 2.522247 16 17 18 19 20 16 H 0.000000 17 H 1.806852 0.000000 18 H 2.308481 2.928496 0.000000 19 H 2.930541 2.302342 1.808214 0.000000 20 H 4.905484 4.107069 4.238406 3.280110 0.000000 21 H 4.237390 3.283992 4.906100 4.105756 2.645468 22 H 2.504913 3.746727 3.431563 4.417910 4.925146 23 H 3.437939 4.428341 2.515651 3.758649 4.249270 21 22 23 21 H 0.000000 22 H 4.236769 0.000000 23 H 4.934162 2.380817 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3091668 0.8990884 0.6683247 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.3155488915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.002011 0.000050 0.001172 Rot= 1.000000 -0.000057 -0.000166 0.000020 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.158940851483 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 0.003044371 0.002352686 0.007421289 2 6 0.002847014 -0.002928127 0.007147882 3 6 -0.002282096 0.000911374 -0.001409937 4 6 0.000648083 -0.000253915 0.000396183 5 6 0.000621127 -0.000116993 0.000306122 6 6 -0.007639365 -0.002473409 -0.004958778 7 6 -0.000736143 -0.000506694 -0.000602520 8 6 0.002404900 -0.000669214 0.003951843 9 6 0.008862066 0.001793033 0.013078768 10 6 -0.001054660 0.000343526 -0.000631703 11 8 -0.003166791 -0.000044997 -0.000681585 12 8 -0.001055500 0.000351204 -0.000218966 13 8 -0.001079286 -0.000432529 -0.000245971 14 1 0.000100226 0.000567175 0.000220223 15 1 0.000321954 -0.000807914 0.000401590 16 1 -0.000592411 0.000071993 -0.000044094 17 1 0.000541753 -0.000316722 -0.000504233 18 1 -0.000613374 -0.000037684 0.000258633 19 1 0.000009054 0.000436697 -0.000804073 20 1 -0.000554655 0.004650146 -0.006286078 21 1 -0.000504162 -0.004452636 -0.005656277 22 1 -0.000185200 0.002779016 -0.008541950 23 1 0.000063098 -0.001216014 -0.002596368 ------------------------------------------------------------------- Cartesian Forces: Max 0.013078768 RMS 0.003258363 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 = 0.000104014 at pt 24 Maximum DWI gradient std dev = 1.387965536 at pt 26 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24659 NET REACTION COORDINATE UP TO THIS POINT = 5.39319 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.001375 0.670658 1.446408 2 6 0 1.001987 -0.673168 1.446109 3 6 0 1.145598 -1.289958 0.081223 4 6 0 2.455706 -0.763222 -0.517914 5 6 0 2.455004 0.763048 -0.517567 6 6 0 1.136240 1.286279 0.075075 7 6 0 -1.349727 -1.141353 -0.218881 8 6 0 -0.003417 -0.773067 -0.800648 9 6 0 0.006285 0.778089 -0.791746 10 6 0 -1.349027 1.142300 -0.216970 11 8 0 -2.088342 0.000463 0.102774 12 8 0 -1.888973 2.210793 0.016112 13 8 0 -1.888418 -2.210164 0.016043 14 1 0 1.131293 2.406491 0.118953 15 1 0 1.132624 -2.408320 0.118075 16 1 0 2.582983 1.157667 -1.555398 17 1 0 3.306225 1.147082 0.098856 18 1 0 2.580923 -1.156715 -1.555695 19 1 0 3.307240 -1.147841 0.095441 20 1 0 0.949844 -1.313357 2.328794 21 1 0 0.953456 1.311089 2.332592 22 1 0 0.076848 1.186399 -1.849320 23 1 0 0.083223 -1.186883 -1.835101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343826 0.000000 3 C 2.393438 1.504648 0.000000 4 C 2.833663 2.445157 1.533884 0.000000 5 C 2.445152 2.833726 2.507575 1.526270 0.000000 6 C 1.509215 2.395243 2.576262 2.508601 1.537574 7 C 3.403564 2.919237 2.517696 3.835847 4.265200 8 C 2.853630 2.463480 1.537891 2.475342 2.912665 9 C 2.451750 2.847027 2.517326 2.906938 2.464067 10 C 2.917818 3.404266 3.496849 4.265862 3.834690 11 O 3.435239 3.436344 3.481957 4.649392 4.648479 12 O 3.573776 4.326635 4.633370 5.292087 4.609871 13 O 4.323885 3.572378 3.171164 4.609790 5.290562 14 H 2.189094 3.355945 3.696670 3.493816 2.204149 15 H 3.355861 2.188948 1.119044 2.204853 3.494325 16 H 3.427754 3.854938 3.276503 2.186867 1.117674 17 H 2.712049 3.230777 3.256960 2.180149 1.118945 18 H 3.853165 3.426030 2.181149 1.116918 2.186105 19 H 3.232501 2.713634 2.166355 1.117697 2.180271 20 H 2.171998 1.091647 2.256200 3.267111 3.831284 21 H 1.094427 2.173818 3.445435 3.832089 3.267782 22 H 3.461583 3.895346 3.316861 3.351512 2.758336 23 H 3.880948 3.445920 2.193527 2.746479 3.341178 6 7 8 9 10 6 C 0.000000 7 C 3.487095 0.000000 8 C 2.511297 1.512163 0.000000 9 C 1.512096 2.418925 1.551212 0.000000 10 C 2.506506 2.283653 2.412463 1.516538 0.000000 11 O 3.471602 1.397411 2.400299 2.406727 1.397360 12 O 3.163876 3.403365 3.622961 2.509438 1.219650 13 O 4.623543 1.219728 2.507082 3.629336 3.403564 14 H 1.121082 4.342440 3.498974 2.178694 2.804106 15 H 3.694851 2.807278 2.192873 3.499946 4.344854 16 H 2.183586 4.747417 3.314641 2.714151 4.153592 17 H 2.174576 5.197671 3.930625 3.437868 4.665956 18 H 3.273338 4.151784 2.719576 3.309961 4.745752 19 H 3.261686 4.667567 3.450200 3.923342 5.198382 20 H 3.445591 3.436314 3.315724 3.873270 4.218527 21 H 2.265040 4.222456 3.882847 3.307977 3.439504 22 H 2.198997 3.179917 2.223884 1.135851 2.167863 23 H 3.297597 2.160459 1.117516 2.226123 3.177229 11 12 13 14 15 11 O 0.000000 12 O 2.220995 0.000000 13 O 2.221343 4.420957 0.000000 14 H 4.019363 3.028346 5.517495 0.000000 15 H 4.022076 5.520567 3.029253 4.814812 0.000000 16 H 5.090180 4.855626 5.814218 2.543701 4.197656 17 H 5.515080 5.303623 6.185651 2.513334 4.167229 18 H 5.088380 5.812973 4.853362 4.195511 2.542752 19 H 5.516427 6.187677 5.303743 4.167562 2.513618 20 H 3.988967 5.082028 3.769457 4.330541 2.473789 21 H 3.992789 3.775572 5.083490 2.476233 4.332458 22 H 3.147247 2.897184 4.344938 2.544519 4.231703 23 H 3.143382 4.342897 2.891575 4.222454 2.531412 16 17 18 19 20 16 H 0.000000 17 H 1.805477 0.000000 18 H 2.314383 2.927642 0.000000 19 H 2.926634 2.294926 1.803847 0.000000 20 H 4.884675 4.071722 4.215946 3.251550 0.000000 21 H 4.218454 3.248384 4.884412 4.073264 2.624451 22 H 2.523475 3.771713 3.441917 4.434659 4.946467 23 H 3.438597 4.424402 2.513460 3.758031 4.255002 21 22 23 21 H 0.000000 22 H 4.274620 0.000000 23 H 4.936277 2.373333 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3094655 0.8968471 0.6670857 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.1873561312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.003741 0.000006 0.001921 Rot= 1.000000 0.000028 -0.000368 0.000013 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.158999767341 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 0.002777647 0.000921032 -0.000650585 2 6 0.002963526 0.000573682 -0.000782211 3 6 -0.001596230 -0.000843409 0.000627999 4 6 -0.000452619 0.000779588 -0.000247074 5 6 -0.000482922 -0.000395394 -0.000195614 6 6 0.011667434 0.005283094 0.010442795 7 6 0.000143479 0.000540266 -0.000022548 8 6 0.001568466 0.000244001 0.003576884 9 6 -0.014791988 -0.003477789 -0.015428521 10 6 0.001323762 0.000059664 0.000259253 11 8 -0.001164949 0.000249128 -0.002053671 12 8 -0.000932059 0.000042113 -0.000708236 13 8 -0.000796167 0.000055899 -0.000586975 14 1 -0.000029785 -0.001063254 -0.000150616 15 1 0.000131838 0.000556782 -0.000032485 16 1 -0.000242447 0.000046267 -0.000825790 17 1 0.000232578 0.000417520 0.000083378 18 1 -0.000223374 -0.000234905 -0.001378967 19 1 0.001433715 -0.000461448 0.000410310 20 1 -0.001256061 -0.001112514 0.000818144 21 1 -0.001354846 0.000160258 -0.001208055 22 1 0.000680564 -0.002376522 0.008970239 23 1 0.000400437 0.000035941 -0.000917654 ------------------------------------------------------------------- Cartesian Forces: Max 0.015428521 RMS 0.003596344 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 = 0.000250895 at pt 18 Maximum DWI gradient std dev = 2.328854635 at pt 18 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.08747 NET REACTION COORDINATE UP TO THIS POINT = 5.48067 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000616 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 0.928315 0.702559 1.421743 2 6 0 0.928600 -0.704214 1.421030 3 6 0 1.398008 -1.361352 0.298103 4 6 0 2.483504 -0.760947 -0.526913 5 6 0 2.482994 0.761901 -0.526453 6 6 0 1.397632 1.361094 0.299650 7 6 0 -1.386172 -1.139505 -0.254614 8 6 0 -0.207407 -0.697827 -1.050179 9 6 0 -0.207314 0.697816 -1.050075 10 6 0 -1.385840 1.139733 -0.254451 11 8 0 -2.073544 0.000184 0.208360 12 8 0 -1.866611 2.220004 0.046720 13 8 0 -1.867008 -2.219665 0.046858 14 1 0 1.237686 2.445387 0.182921 15 1 0 1.238811 -2.445655 0.180367 16 1 0 2.430344 1.145921 -1.579638 17 1 0 3.460419 1.128847 -0.102983 18 1 0 2.431891 -1.144399 -1.580314 19 1 0 3.460767 -1.127417 -0.102631 20 1 0 0.418476 -1.252997 2.227552 21 1 0 0.418301 1.250344 2.229006 22 1 0 0.239954 1.355393 -1.799889 23 1 0 0.238699 -1.354913 -1.801157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406773 0.000000 3 C 2.396436 1.383163 0.000000 4 C 2.890972 2.493076 1.489778 0.000000 5 C 2.493194 2.891077 2.522953 1.522849 0.000000 6 C 1.383120 2.396452 2.722447 2.522971 1.489795 7 C 3.400032 2.890576 2.847168 3.897671 4.319686 8 C 3.059631 2.719821 2.198973 2.742042 3.105375 9 C 2.720213 3.059795 2.938506 3.105188 2.741541 10 C 2.890685 3.400590 3.782929 4.319565 3.896744 11 O 3.313123 3.313550 3.730082 4.678316 4.677842 12 O 3.464815 4.272351 4.852530 5.304586 4.623166 13 O 4.271244 3.464154 3.385285 4.624287 5.304803 14 H 2.160518 3.398298 3.811854 3.512337 2.210912 15 H 3.398333 2.160577 1.102233 2.210825 3.512264 16 H 3.385403 3.831742 3.298189 2.178808 1.122249 17 H 2.986312 3.477475 3.258144 2.169194 1.126648 18 H 3.832015 3.385515 2.155094 1.122209 2.178810 19 H 3.476470 2.985383 2.114306 1.126658 2.169145 20 H 2.175652 1.100849 2.166564 3.477576 3.988308 21 H 1.100844 2.175667 3.392517 3.988164 3.477656 22 H 3.358414 3.884653 3.622618 3.336597 2.646715 23 H 3.885337 3.358848 2.398109 2.648706 3.338058 6 7 8 9 10 6 C 0.000000 7 C 3.782825 0.000000 8 C 2.938936 1.489124 0.000000 9 C 2.199443 2.323405 1.395643 0.000000 10 C 2.846708 2.279238 2.323471 1.489036 0.000000 11 O 3.729541 1.409154 2.356610 2.356515 1.409150 12 O 3.384817 3.407040 3.531273 2.504652 1.220177 13 O 4.852176 1.220178 2.504747 3.531223 3.407032 14 H 1.102225 4.464024 3.672686 2.581145 2.962923 15 H 3.811927 2.964080 2.580831 3.672421 4.464624 16 H 2.155114 4.641622 3.261513 2.727358 4.039730 17 H 2.114507 5.353303 4.205575 3.812485 4.848637 18 H 3.298704 4.041671 2.728802 3.261950 4.642224 19 H 3.257460 4.849336 3.812859 4.205229 5.352814 20 H 3.392496 3.070957 3.382819 3.865245 3.891151 21 H 2.166511 3.890484 3.865221 3.383645 3.071599 22 H 2.397565 3.355097 2.231123 1.093013 2.253462 23 H 3.623977 2.253531 1.093041 2.230863 3.354800 11 12 13 14 15 11 O 0.000000 12 O 2.235297 0.000000 13 O 2.235278 4.439669 0.000000 14 H 4.116298 3.115447 5.605385 0.000000 15 H 4.117598 5.606236 3.116891 4.891043 0.000000 16 H 4.979424 4.718318 5.695603 2.493524 4.173343 17 H 5.656462 5.439696 6.294161 2.599146 4.218162 18 H 4.980800 5.695926 4.720637 4.173930 2.493332 19 H 5.656572 6.293528 5.440638 4.217649 2.599024 20 H 3.443510 4.694613 3.303529 4.304610 2.507259 21 H 3.443139 3.305062 4.693119 2.507186 4.304715 22 H 3.349915 2.931746 4.542114 2.472871 4.400806 23 H 3.349763 4.541697 2.932056 4.401911 2.473131 16 17 18 19 20 16 H 0.000000 17 H 1.800515 0.000000 18 H 2.290321 2.899659 0.000000 19 H 2.900240 2.256265 1.800672 0.000000 20 H 4.929211 4.511984 4.308767 3.834196 0.000000 21 H 4.308711 3.835025 4.929529 4.510752 2.503342 22 H 2.211380 3.647219 3.331931 4.406662 4.801651 23 H 3.332650 4.408213 2.214313 3.649448 4.034005 21 22 23 21 H 0.000000 22 H 4.034209 0.000000 23 H 4.802274 2.710307 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2556986 0.8561119 0.6499241 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4307121545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= -0.009412 -0.000045 -0.007344 Rot= 1.000000 0.000019 0.000852 -0.000034 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.522443235265E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 0.000324516 0.001945350 -0.000921161 2 6 0.000265478 -0.001945401 -0.000961828 3 6 0.006270193 -0.002255731 0.005922469 4 6 -0.000175643 0.000003551 0.000166843 5 6 -0.000165564 0.000020936 0.000148482 6 6 0.006269560 0.002226616 0.005883552 7 6 -0.000839992 -0.000015485 0.000174260 8 6 -0.005612341 0.001770614 -0.006446785 9 6 -0.005545144 -0.001729921 -0.006359563 10 6 -0.000882977 0.000007693 0.000121274 11 8 -0.000597805 -0.000011495 0.001053084 12 8 0.000230889 0.000134830 0.000120426 13 8 0.000228999 -0.000122381 0.000091618 14 1 0.000252248 0.000041056 0.000141325 15 1 0.000234488 -0.000034947 0.000139251 16 1 -0.000221892 0.000012504 0.000060328 17 1 0.000106171 -0.000070474 -0.000220130 18 1 -0.000226196 -0.000016138 0.000047608 19 1 0.000114612 0.000065756 -0.000245275 20 1 -0.000398478 0.000145751 -0.000273152 21 1 -0.000416018 -0.000147388 -0.000277727 22 1 0.000367070 -0.000042076 0.000787969 23 1 0.000417827 0.000016781 0.000847133 ------------------------------------------------------------------- Cartesian Forces: Max 0.006446785 RMS 0.002167322 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 = 0.000008600 at pt 1 Maximum DWI gradient std dev = 0.095860078 at pt 1 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 0.25878 # 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 0.929211 0.706986 1.419149 2 6 0 0.929418 -0.708631 1.418400 3 6 0 1.410982 -1.365652 0.311170 4 6 0 2.483194 -0.760892 -0.526675 5 6 0 2.482716 0.761855 -0.526198 6 6 0 1.410566 1.365351 0.312636 7 6 0 -1.387800 -1.139440 -0.254504 8 6 0 -0.219583 -0.692399 -1.062917 9 6 0 -0.219406 0.692450 -1.062745 10 6 0 -1.387543 1.139670 -0.254406 11 8 0 -2.074453 0.000174 0.210055 12 8 0 -1.866326 2.220297 0.046980 13 8 0 -1.866719 -2.219952 0.047079 14 1 0 1.243583 2.447331 0.186196 15 1 0 1.244488 -2.447580 0.183614 16 1 0 2.425194 1.146295 -1.578801 17 1 0 3.463589 1.127460 -0.108380 18 1 0 2.426531 -1.144716 -1.579543 19 1 0 3.464029 -1.126117 -0.108411 20 1 0 0.407365 -1.250408 2.222193 21 1 0 0.407036 1.247743 2.223556 22 1 0 0.253152 1.360899 -1.787089 23 1 0 0.252602 -1.360772 -1.787687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415618 0.000000 3 C 2.399073 1.374605 0.000000 4 C 2.890633 2.490034 1.489079 0.000000 5 C 2.490134 2.890767 2.525092 1.522748 0.000000 6 C 1.374597 2.399087 2.731003 2.525051 1.489080 7 C 3.402785 2.890278 2.864322 3.898971 4.320838 8 C 3.072239 2.734484 2.236097 2.756311 3.115340 9 C 2.734836 3.072281 2.963375 3.115063 2.755751 10 C 2.890562 3.403353 3.798455 4.320749 3.898144 11 O 3.314134 3.314475 3.744859 4.679118 4.678678 12 O 3.462367 4.274997 4.865139 5.304234 4.622744 13 O 4.273964 3.461646 3.397484 4.623829 5.304471 14 H 2.155876 3.402517 3.818701 3.512480 2.209929 15 H 3.402533 2.155901 1.102070 2.209936 3.512480 16 H 3.379151 3.829010 3.303104 2.178921 1.122086 17 H 2.988849 3.481999 3.256505 2.168414 1.127099 18 H 3.829219 3.379228 2.157533 1.122079 2.178923 19 H 3.481237 2.988261 2.109130 1.127108 2.168400 20 H 2.179127 1.100974 2.161605 3.479219 3.988727 21 H 1.100980 2.179119 3.390422 3.988586 3.479323 22 H 3.341350 3.874978 3.630062 3.326219 2.630524 23 H 3.875206 3.341013 2.397305 2.631644 3.327208 6 7 8 9 10 6 C 0.000000 7 C 3.798220 0.000000 8 C 2.963758 1.489332 0.000000 9 C 2.236354 2.318237 1.384848 0.000000 10 C 2.863893 2.279111 2.318253 1.489283 0.000000 11 O 3.744274 1.409265 2.353860 2.353820 1.409263 12 O 3.396988 3.407010 3.525256 2.505625 1.219762 13 O 4.864721 1.219762 2.505707 3.525257 3.406988 14 H 1.102067 4.470271 3.682260 2.603804 2.971015 15 H 3.818726 2.971888 2.603460 3.681872 4.470773 16 H 2.157544 4.638672 3.262174 2.732435 4.036215 17 H 2.109207 5.356881 4.217676 3.829426 4.853345 18 H 3.303477 4.037931 2.733755 3.262398 4.639135 19 H 3.255980 4.854047 3.829908 4.217302 5.356572 20 H 3.390429 3.060875 3.390631 3.867603 3.881715 21 H 2.161601 3.880833 3.867519 3.391247 3.061452 22 H 2.397597 3.360542 2.227990 1.093074 2.256090 23 H 3.630976 2.256227 1.093149 2.228016 3.360542 11 12 13 14 15 11 O 0.000000 12 O 2.235812 0.000000 13 O 2.235772 4.440249 0.000000 14 H 4.122925 3.121291 5.610424 0.000000 15 H 4.124023 5.611141 3.122509 4.894911 0.000000 16 H 4.975985 4.713151 5.691716 2.490806 4.173262 17 H 5.660573 5.443017 6.296152 2.599473 4.217889 18 H 4.977178 5.691881 4.715298 4.173727 2.490664 19 H 5.660808 6.295659 5.444037 4.217428 2.599598 20 H 3.431046 4.684764 3.292809 4.303233 2.507947 21 H 3.430511 3.294165 4.683153 2.507919 4.303266 22 H 3.355280 2.931648 4.547584 2.460719 4.401242 23 H 3.355345 4.547518 2.931907 4.402261 2.459882 16 17 18 19 20 16 H 0.000000 17 H 1.800211 0.000000 18 H 2.291011 2.898723 0.000000 19 H 2.899152 2.253577 1.800272 0.000000 20 H 4.925787 4.519550 4.305973 3.845824 0.000000 21 H 4.305947 3.846416 4.926031 4.518682 2.498151 22 H 2.192534 3.630354 3.323366 4.394650 4.787175 23 H 3.324030 4.395659 2.194533 3.631570 4.014383 21 22 23 21 H 0.000000 22 H 4.015191 0.000000 23 H 4.787304 2.721672 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2531856 0.8536924 0.6486709 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1823218864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000121 -0.000004 0.000113 Rot= 1.000000 0.000001 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.540816355943E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 0.000221802 0.002279823 -0.000957755 2 6 0.000209323 -0.002273336 -0.000960158 3 6 0.010360896 -0.003852336 0.008995883 4 6 -0.000047882 -0.000042242 0.000404729 5 6 -0.000039606 0.000036906 0.000417719 6 6 0.010340331 0.003835034 0.008976618 7 6 -0.001688349 0.000046154 -0.000040649 8 6 -0.008880966 0.001733685 -0.010504736 9 6 -0.008892379 -0.001749385 -0.010476903 10 6 -0.001704456 -0.000043758 -0.000051149 11 8 -0.001020392 -0.000000670 0.001995471 12 8 0.000406152 0.000270134 0.000290537 13 8 0.000411248 -0.000269285 0.000273912 14 1 0.000522395 0.000137809 0.000327153 15 1 0.000521778 -0.000135317 0.000328395 16 1 -0.000391337 0.000035255 0.000100918 17 1 0.000221252 -0.000134415 -0.000440186 18 1 -0.000398298 -0.000033086 0.000099842 19 1 0.000220573 0.000133253 -0.000449126 20 1 -0.000635688 0.000236638 -0.000449084 21 1 -0.000633437 -0.000237001 -0.000452710 22 1 0.000454854 -0.000137583 0.001265786 23 1 0.000442189 0.000163724 0.001305491 ------------------------------------------------------------------- Cartesian Forces: Max 0.010504736 RMS 0.003447872 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 = 0.000031196 at pt 71 Maximum DWI gradient std dev = 0.072437442 at pt 27 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25862 NET REACTION COORDINATE UP TO THIS POINT = 0.51740 # 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 0.929669 0.710520 1.417305 2 6 0 0.929865 -0.712159 1.416556 3 6 0 1.424534 -1.370376 0.323677 4 6 0 2.483365 -0.760885 -0.526163 5 6 0 2.482899 0.761842 -0.525668 6 6 0 1.424098 1.370058 0.325124 7 6 0 -1.390147 -1.139293 -0.254897 8 6 0 -0.231769 -0.688583 -1.076122 9 6 0 -0.231596 0.688640 -1.075960 10 6 0 -1.389905 1.139526 -0.254811 11 8 0 -2.075445 0.000174 0.212196 12 8 0 -1.865982 2.220670 0.047391 13 8 0 -1.866370 -2.220324 0.047476 14 1 0 1.252951 2.450340 0.192131 15 1 0 1.253851 -2.450589 0.189565 16 1 0 2.418685 1.146601 -1.577717 17 1 0 3.468186 1.125707 -0.115792 18 1 0 2.419921 -1.144994 -1.578491 19 1 0 3.468643 -1.124393 -0.115935 20 1 0 0.395738 -1.247802 2.216519 21 1 0 0.395431 1.245153 2.217868 22 1 0 0.264463 1.365920 -1.775080 23 1 0 0.263926 -1.365757 -1.775568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422679 0.000000 3 C 2.402300 1.368332 0.000000 4 C 2.890687 2.487949 1.488230 0.000000 5 C 2.488031 2.890817 2.527424 1.522726 0.000000 6 C 1.368324 2.402315 2.740435 2.527381 1.488232 7 C 3.405820 2.891133 2.882807 3.901393 4.322975 8 C 3.086034 2.750162 2.273240 2.771215 3.126684 9 C 2.750524 3.086075 2.990201 3.126405 2.770679 10 C 2.891443 3.406396 3.815145 4.322894 3.900592 11 O 3.314753 3.315085 3.760412 4.680506 4.680073 12 O 3.460185 4.277015 4.878468 5.304286 4.622698 13 O 4.275993 3.459461 3.410096 4.623767 5.304521 14 H 2.152333 3.406611 3.826828 3.513093 2.208853 15 H 3.406618 2.152350 1.101806 2.208862 3.513093 16 H 3.373054 3.825865 3.307387 2.179094 1.122039 17 H 2.994468 3.488397 3.255776 2.167373 1.127470 18 H 3.826040 3.373118 2.158665 1.122034 2.179088 19 H 3.487710 2.993971 2.105266 1.127474 2.167361 20 H 2.181479 1.100976 2.157846 3.481031 3.989298 21 H 1.100974 2.181465 3.389397 3.989155 3.481106 22 H 3.326165 3.866227 3.638388 3.317622 2.616753 23 H 3.866339 3.325706 2.398721 2.617784 3.318549 6 7 8 9 10 6 C 0.000000 7 C 3.814871 0.000000 8 C 2.990550 1.489762 0.000000 9 C 2.273475 2.314676 1.377223 0.000000 10 C 2.882375 2.278819 2.314695 1.489719 0.000000 11 O 3.759806 1.409324 2.352295 2.352257 1.409320 12 O 3.409590 3.406926 3.520892 2.506042 1.219363 13 O 4.878024 1.219363 2.506118 3.520890 3.406903 14 H 1.101810 4.480096 3.696714 2.629737 2.983736 15 H 3.826840 2.984588 2.629391 3.696331 4.480607 16 H 2.158690 4.634907 3.262576 2.735960 4.031810 17 H 2.105329 5.362180 4.231259 3.847251 4.860100 18 H 3.307704 4.033430 2.737179 3.262713 4.635293 19 H 3.255301 4.860799 3.847719 4.230899 5.361912 20 H 3.389409 3.051075 3.398232 3.870888 3.872381 21 H 2.157831 3.871491 3.870800 3.398849 3.051677 22 H 2.399089 3.365232 2.226156 1.092498 2.258187 23 H 3.639174 2.258248 1.092475 2.226105 3.365160 11 12 13 14 15 11 O 0.000000 12 O 2.236434 0.000000 13 O 2.236394 4.440994 0.000000 14 H 4.133030 3.130726 5.618380 0.000000 15 H 4.134122 5.619095 3.131931 4.900929 0.000000 16 H 4.971448 4.706694 5.686751 2.488178 4.173715 17 H 5.666238 5.447837 6.299212 2.599372 4.217394 18 H 4.972554 5.686840 4.708758 4.174128 2.488035 19 H 5.666501 6.298757 5.448865 4.216978 2.599506 20 H 3.417822 4.674484 3.281415 4.302234 2.508305 21 H 3.417298 3.282773 4.672888 2.508272 4.302256 22 H 3.360015 2.931006 4.552286 2.454179 4.405049 23 H 3.360005 4.552158 2.931200 4.405973 2.453275 16 17 18 19 20 16 H 0.000000 17 H 1.799754 0.000000 18 H 2.291595 2.897315 0.000000 19 H 2.897694 2.250100 1.799809 0.000000 20 H 4.921556 4.529146 4.302324 3.859834 0.000000 21 H 4.302294 3.860318 4.921759 4.528357 2.492956 22 H 2.174333 3.615907 3.315017 4.384198 4.773012 23 H 3.315731 4.385149 2.176210 3.617022 3.996004 21 22 23 21 H 0.000000 22 H 3.996921 0.000000 23 H 4.773016 2.731677 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2501875 0.8509169 0.6472295 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.8738060372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000147 0.000000 0.000116 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.565013242866E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 0.000137987 0.002136097 -0.001001687 2 6 0.000131146 -0.002133085 -0.001002515 3 6 0.012097695 -0.004290777 0.010387567 4 6 0.000353528 -0.000064869 0.000628737 5 6 0.000362974 0.000059563 0.000644652 6 6 0.012077493 0.004280418 0.010365073 7 6 -0.002333543 0.000175485 -0.000555794 8 6 -0.010401834 0.001902095 -0.012041411 9 6 -0.010384661 -0.001876885 -0.012054784 10 6 -0.002342972 -0.000172560 -0.000562455 11 8 -0.001188842 0.000000035 0.002704977 12 8 0.000467008 0.000441594 0.000530582 13 8 0.000472255 -0.000442069 0.000516684 14 1 0.000773869 0.000286056 0.000507276 15 1 0.000773480 -0.000288144 0.000507761 16 1 -0.000495702 0.000015762 0.000130470 17 1 0.000299074 -0.000153555 -0.000590350 18 1 -0.000501638 -0.000014298 0.000128968 19 1 0.000299821 0.000152041 -0.000597016 20 1 -0.000703822 0.000234241 -0.000478546 21 1 -0.000703589 -0.000232299 -0.000477600 22 1 0.000397147 -0.000075387 0.001157306 23 1 0.000413127 0.000060539 0.001152105 ------------------------------------------------------------------- Cartesian Forces: Max 0.012097695 RMS 0.003992106 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 = 0.000027510 at pt 35 Maximum DWI gradient std dev = 0.048623789 at pt 28 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25870 NET REACTION COORDINATE UP TO THIS POINT = 0.77611 # 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 0.929945 0.713367 1.415866 2 6 0 0.930136 -0.715000 1.415116 3 6 0 1.438323 -1.375101 0.335898 4 6 0 2.484010 -0.760901 -0.525383 5 6 0 2.483555 0.761852 -0.524871 6 6 0 1.437861 1.374768 0.337319 7 6 0 -1.393040 -1.139071 -0.255835 8 6 0 -0.244035 -0.685544 -1.089556 9 6 0 -0.243850 0.685619 -1.089396 10 6 0 -1.392807 1.139308 -0.255754 11 8 0 -2.076460 0.000174 0.214696 12 8 0 -1.865603 2.221104 0.047946 13 8 0 -1.865986 -2.220759 0.048019 14 1 0 1.264832 2.454060 0.200048 15 1 0 1.265732 -2.454317 0.197496 16 1 0 2.411554 1.146693 -1.576391 17 1 0 3.473557 1.123993 -0.124133 18 1 0 2.412709 -1.145070 -1.577194 19 1 0 3.474030 -1.122701 -0.124365 20 1 0 0.385205 -1.245435 2.211219 21 1 0 0.384912 1.242800 2.212565 22 1 0 0.272524 1.370013 -1.765447 23 1 0 0.272108 -1.369909 -1.765845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428367 0.000000 3 C 2.405509 1.363341 0.000000 4 C 2.890853 2.486397 1.487450 0.000000 5 C 2.486466 2.890977 2.529821 1.522753 0.000000 6 C 1.363339 2.405527 2.749869 2.529775 1.487452 7 C 3.409159 2.892933 2.902150 3.904765 4.325954 8 C 3.100374 2.766392 2.310354 2.786791 3.139040 9 C 2.766749 3.100412 3.017902 3.138750 2.786259 10 C 2.893254 3.409740 3.832441 4.325877 3.903983 11 O 3.315105 3.315434 3.776211 4.682397 4.681970 12 O 3.458261 4.278553 4.891987 5.304734 4.623063 13 O 4.277538 3.457537 3.422933 4.624116 5.304967 14 H 2.149506 3.410477 3.835495 3.514060 2.207796 15 H 3.410483 2.149523 1.101658 2.207808 3.514064 16 H 3.366978 3.822253 3.311113 2.179171 1.122044 17 H 3.001695 3.495736 3.255652 2.166340 1.127759 18 H 3.822405 3.367032 2.159227 1.122041 2.179163 19 H 3.495114 3.001269 2.102296 1.127764 2.166329 20 H 2.183170 1.100949 2.154692 3.482635 3.989794 21 H 1.100950 2.183157 3.388947 3.989661 3.482696 22 H 3.314232 3.859496 3.648340 3.311982 2.607210 23 H 3.859543 3.313672 2.403624 2.608093 3.312841 6 7 8 9 10 6 C 0.000000 7 C 3.832129 0.000000 8 C 3.018216 1.490298 0.000000 9 C 2.310540 2.311915 1.371163 0.000000 10 C 2.901699 2.278379 2.311923 1.490267 0.000000 11 O 3.775579 1.409376 2.351396 2.351371 1.409372 12 O 3.422411 3.406813 3.517385 2.506261 1.219038 13 O 4.891514 1.219038 2.506329 3.517395 3.406791 14 H 1.101660 4.492516 3.714414 2.658228 2.999896 15 H 3.835501 3.000741 2.657904 3.714044 4.493040 16 H 2.159255 4.630715 3.262860 2.738782 4.027071 17 H 2.102352 5.368665 4.245816 3.865620 4.868168 18 H 3.311385 4.028616 2.739935 3.262924 4.631041 19 H 3.255224 4.868872 3.866097 4.245460 5.368430 20 H 3.388959 3.042996 3.406542 3.875401 3.864489 21 H 2.154685 3.863602 3.875318 3.407160 3.043615 22 H 2.404091 3.368758 2.224630 1.091826 2.259586 23 H 3.649045 2.259675 1.091845 2.224632 3.368751 11 12 13 14 15 11 O 0.000000 12 O 2.237140 0.000000 13 O 2.237102 4.441863 0.000000 14 H 4.145600 3.142774 5.628416 0.000000 15 H 4.146694 5.629137 3.143971 4.908378 0.000000 16 H 4.966364 4.699671 5.681179 2.485944 4.174549 17 H 5.672782 5.453430 6.302993 2.598584 4.216899 18 H 4.967403 5.681211 4.701665 4.174919 2.485802 19 H 5.673072 6.302571 5.454468 4.216517 2.598726 20 H 3.405501 4.665060 3.270865 4.301722 2.508346 21 H 3.404989 3.272228 4.663480 2.508313 4.301746 22 H 3.363800 2.929904 4.555823 2.454181 4.411927 23 H 3.363843 4.555767 2.930101 4.412819 2.453149 16 17 18 19 20 16 H 0.000000 17 H 1.799283 0.000000 18 H 2.291764 2.895760 0.000000 19 H 2.896098 2.246693 1.799336 0.000000 20 H 4.916742 4.539380 4.298013 3.874384 0.000000 21 H 4.297989 3.874790 4.916925 4.538666 2.488235 22 H 2.158949 3.605696 3.307789 4.376803 4.761001 23 H 3.308536 4.377675 2.160629 3.606643 3.980618 21 22 23 21 H 0.000000 22 H 3.981632 0.000000 23 H 4.760958 2.739921 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2469464 0.8478627 0.6456699 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.5238638848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000158 -0.000001 0.000105 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.591089136505E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 -0.000002631 0.001598382 -0.000724169 2 6 -0.000005395 -0.001593546 -0.000721992 3 6 0.012437984 -0.004263131 0.010277024 4 6 0.000859277 -0.000088142 0.000871679 5 6 0.000866145 0.000081601 0.000886005 6 6 0.012419569 0.004252507 0.010261600 7 6 -0.002907708 0.000251863 -0.001113199 8 6 -0.010677240 0.001294955 -0.012223459 9 6 -0.010683959 -0.001293478 -0.012227544 10 6 -0.002913151 -0.000248567 -0.001116581 11 8 -0.001205970 0.000000826 0.003210281 12 8 0.000499823 0.000531079 0.000749762 13 8 0.000505593 -0.000531131 0.000737138 14 1 0.001018798 0.000372403 0.000690965 15 1 0.001019754 -0.000373269 0.000692451 16 1 -0.000576091 -0.000004596 0.000161414 17 1 0.000368760 -0.000157384 -0.000705157 18 1 -0.000581329 0.000005839 0.000160258 19 1 0.000368905 0.000156365 -0.000711501 20 1 -0.000710799 0.000206066 -0.000448297 21 1 -0.000709612 -0.000204782 -0.000448329 22 1 0.000306377 0.000028425 0.000866853 23 1 0.000302901 -0.000022284 0.000874798 ------------------------------------------------------------------- Cartesian Forces: Max 0.012437984 RMS 0.004060743 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 = 0.000018680 at pt 35 Maximum DWI gradient std dev = 0.037713173 at pt 38 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25870 NET REACTION COORDINATE UP TO THIS POINT = 1.03481 # 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 0.929949 0.715462 1.414868 2 6 0 0.930138 -0.717088 1.414120 3 6 0 1.452203 -1.379699 0.347583 4 6 0 2.485248 -0.760929 -0.524360 5 6 0 2.484801 0.761873 -0.523831 6 6 0 1.451723 1.379354 0.348989 7 6 0 -1.396595 -1.138785 -0.257437 8 6 0 -0.256158 -0.683530 -1.102936 9 6 0 -0.255981 0.683610 -1.102789 10 6 0 -1.396368 1.139025 -0.257361 11 8 0 -2.077463 0.000175 0.217594 12 8 0 -1.865213 2.221595 0.048696 13 8 0 -1.865591 -2.221249 0.048759 14 1 0 1.280577 2.458682 0.210831 15 1 0 1.281489 -2.458947 0.208300 16 1 0 2.403016 1.146521 -1.574825 17 1 0 3.480161 1.122322 -0.134352 18 1 0 2.404091 -1.144881 -1.575656 19 1 0 3.480650 -1.121051 -0.134672 20 1 0 0.374308 -1.243134 2.205682 21 1 0 0.374029 1.240515 2.207026 22 1 0 0.278576 1.373992 -1.757479 23 1 0 0.278148 -1.373869 -1.757855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432550 0.000000 3 C 2.408639 1.359819 0.000000 4 C 2.891244 2.485558 1.486722 0.000000 5 C 2.485614 2.891360 2.532183 1.522803 0.000000 6 C 1.359816 2.408656 2.759053 2.532139 1.486724 7 C 3.412864 2.895793 2.922283 3.909313 4.329977 8 C 3.115022 2.782804 2.346732 2.802865 3.152366 9 C 2.783171 3.115070 3.046098 3.152080 2.802357 10 C 2.896119 3.413449 3.850232 4.329903 3.908546 11 O 3.315061 3.315389 3.792030 4.684881 4.684459 12 O 3.456558 4.279512 4.905496 5.305691 4.623981 13 O 4.278501 3.455837 3.435878 4.625019 5.305921 14 H 2.147432 3.414122 3.844648 3.515342 2.206590 15 H 3.414126 2.147445 1.101508 2.206602 3.515346 16 H 3.360655 3.817879 3.313832 2.179129 1.122154 17 H 3.011512 3.504828 3.256529 2.165316 1.127989 18 H 3.818011 3.360700 2.158721 1.122153 2.179119 19 H 3.504273 3.011155 2.100968 1.127993 2.165308 20 H 2.184083 1.101018 2.152450 3.484497 3.990548 21 H 1.101018 2.184071 3.389027 3.990425 3.484542 22 H 3.304805 3.854373 3.659439 3.308757 2.600771 23 H 3.854390 3.304222 2.410665 2.601634 3.309612 6 7 8 9 10 6 C 0.000000 7 C 3.849895 0.000000 8 C 3.046381 1.490880 0.000000 9 C 2.346907 2.310139 1.367140 0.000000 10 C 2.921822 2.277810 2.310148 1.490850 0.000000 11 O 3.791380 1.409420 2.351256 2.351232 1.409416 12 O 3.435347 3.406680 3.514977 2.506181 1.218788 13 O 4.905004 1.218788 2.506244 3.514984 3.406659 14 H 1.101511 4.508691 3.736446 2.690258 3.021049 15 H 3.844649 3.021899 2.689945 3.736098 4.509231 16 H 2.158757 4.625492 3.262357 2.739958 4.021329 17 H 2.101010 5.376849 4.261378 3.884469 4.878109 18 H 3.314065 4.022804 2.741028 3.262356 4.625756 19 H 3.256148 4.878822 3.884931 4.261040 5.376644 20 H 3.389037 3.035447 3.414322 3.880152 3.857014 21 H 2.152440 3.856132 3.880069 3.414957 3.036085 22 H 2.411123 3.371998 2.224357 1.091329 2.260753 23 H 3.660097 2.260815 1.091316 2.224326 3.371962 11 12 13 14 15 11 O 0.000000 12 O 2.237919 0.000000 13 O 2.237883 4.442844 0.000000 14 H 4.161819 3.158876 5.641489 0.000000 15 H 4.162923 5.642222 3.160074 4.917629 0.000000 16 H 4.959997 4.691416 5.674408 2.483989 4.175734 17 H 5.680693 5.460305 6.307937 2.596763 4.216285 18 H 4.960971 5.674385 4.693345 4.176060 2.483849 19 H 5.681009 6.307547 5.461353 4.215943 2.596903 20 H 3.392564 4.655361 3.259781 4.301650 2.508129 21 H 3.392064 3.261152 4.653797 2.508098 4.301675 22 H 3.367375 2.928572 4.559135 2.460651 4.422843 23 H 3.367388 4.559056 2.928742 4.423690 2.459645 16 17 18 19 20 16 H 0.000000 17 H 1.798830 0.000000 18 H 2.291402 2.894044 0.000000 19 H 2.894342 2.243373 1.798883 0.000000 20 H 4.911042 4.551644 4.292807 3.891211 0.000000 21 H 4.292786 3.891539 4.911206 4.551004 2.483649 22 H 2.144376 3.598337 3.300847 4.371729 4.750280 23 H 3.301656 4.372599 2.145989 3.599258 3.966858 21 22 23 21 H 0.000000 22 H 3.967900 0.000000 23 H 4.750209 2.747861 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2435288 0.8445510 0.6439848 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.1343509939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000187 0.000000 0.000096 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.616814553358E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 -0.000105474 0.001335640 -0.000708446 2 6 -0.000105179 -0.001331279 -0.000707723 3 6 0.011915754 -0.003685683 0.009866033 4 6 0.001351278 -0.000095751 0.000993220 5 6 0.001358497 0.000088992 0.001008510 6 6 0.011900085 0.003678057 0.009850906 7 6 -0.003278881 0.000278602 -0.001648044 8 6 -0.010229852 0.001239212 -0.011509388 9 6 -0.010224377 -0.001224067 -0.011522609 10 6 -0.003283070 -0.000275052 -0.001650574 11 8 -0.001091987 0.000000893 0.003437963 12 8 0.000470069 0.000552137 0.000928731 13 8 0.000475110 -0.000552891 0.000917471 14 1 0.001146818 0.000426169 0.000800540 15 1 0.001147660 -0.000427868 0.000801453 16 1 -0.000574933 -0.000041973 0.000185590 17 1 0.000351041 -0.000127328 -0.000741495 18 1 -0.000579564 0.000043103 0.000185032 19 1 0.000350559 0.000126526 -0.000747040 20 1 -0.000583550 0.000167357 -0.000407753 21 1 -0.000582826 -0.000166280 -0.000407645 22 1 0.000081955 0.000025964 0.000539454 23 1 0.000090868 -0.000034480 0.000535813 ------------------------------------------------------------------- Cartesian Forces: Max 0.011915754 RMS 0.003889386 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 = 0.000011648 at pt 35 Maximum DWI gradient std dev = 0.027232584 at pt 29 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25873 NET REACTION COORDINATE UP TO THIS POINT = 1.29354 # 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 0.929992 0.717316 1.413951 2 6 0 0.930182 -0.718937 1.413205 3 6 0 1.466130 -1.383928 0.359229 4 6 0 2.487041 -0.760959 -0.523034 5 6 0 2.486602 0.761896 -0.522490 6 6 0 1.465632 1.383573 0.360619 7 6 0 -1.400655 -1.138479 -0.259601 8 6 0 -0.268498 -0.681601 -1.116430 9 6 0 -0.268318 0.681691 -1.116289 10 6 0 -1.400432 1.138723 -0.259526 11 8 0 -2.078434 0.000176 0.220760 12 8 0 -1.864827 2.222110 0.049591 13 8 0 -1.865201 -2.221765 0.049644 14 1 0 1.297013 2.463300 0.222353 15 1 0 1.297939 -2.463576 0.219840 16 1 0 2.395328 1.146077 -1.572945 17 1 0 3.486578 1.121219 -0.143706 18 1 0 2.396353 -1.144431 -1.573796 19 1 0 3.487072 -1.119960 -0.144082 20 1 0 0.366931 -1.241551 2.201599 21 1 0 0.366663 1.238944 2.202943 22 1 0 0.279686 1.376202 -1.753984 23 1 0 0.279310 -1.376106 -1.754321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436254 0.000000 3 C 2.411454 1.356583 0.000000 4 C 2.891646 2.484874 1.486182 0.000000 5 C 2.484920 2.891751 2.534433 1.522855 0.000000 6 C 1.356583 2.411471 2.767501 2.534391 1.486184 7 C 3.417114 2.899499 2.943069 3.914857 4.334894 8 C 3.129884 2.799514 2.383227 2.819825 3.166548 9 C 2.799881 3.129937 3.074451 3.166259 2.819329 10 C 2.899825 3.417703 3.868308 4.334822 3.914101 11 O 3.314909 3.315241 3.807736 4.687870 4.687451 12 O 3.454982 4.280336 4.918807 5.307105 4.625413 13 O 4.279327 3.454266 3.448997 4.626438 5.307331 14 H 2.145477 3.417503 3.853375 3.516763 2.205605 15 H 3.417509 2.145491 1.101525 2.205613 3.516766 16 H 3.354489 3.813400 3.316267 2.178878 1.122222 17 H 3.020855 3.513589 3.257440 2.164615 1.128070 18 H 3.813522 3.354530 2.158532 1.122219 2.178869 19 H 3.513077 3.020537 2.099335 1.128072 2.164604 20 H 2.185084 1.100883 2.150079 3.485608 3.990924 21 H 1.100883 2.185072 3.389332 3.990811 3.485643 22 H 3.300431 3.852771 3.673097 3.309851 2.600852 23 H 3.852759 3.299807 2.423984 2.601644 3.310679 6 7 8 9 10 6 C 0.000000 7 C 3.867947 0.000000 8 C 3.074707 1.491534 0.000000 9 C 2.383375 2.308489 1.363292 0.000000 10 C 2.942593 2.277202 2.308493 1.491511 0.000000 11 O 3.807066 1.409491 2.351333 2.351315 1.409486 12 O 3.448455 3.406555 3.512750 2.506195 1.218583 13 O 4.918294 1.218583 2.506251 3.512761 3.406535 14 H 1.101527 4.525760 3.759463 2.723299 3.043505 15 H 3.853374 3.044365 2.723009 3.759137 4.526319 16 H 2.158566 4.620991 3.262634 2.742116 4.016581 17 H 2.099380 5.385602 4.277493 3.903632 4.888413 18 H 3.316475 4.018011 2.743142 3.262592 4.621220 19 H 3.257087 4.889127 3.904091 4.277159 5.385413 20 H 3.389341 3.031912 3.424417 3.887260 3.853104 21 H 2.150072 3.852230 3.887179 3.425060 3.032560 22 H 2.424473 3.373477 2.222956 1.090554 2.261106 23 H 3.673711 2.261181 1.090567 2.222950 3.373472 11 12 13 14 15 11 O 0.000000 12 O 2.238732 0.000000 13 O 2.238698 4.443875 0.000000 14 H 4.178591 3.175728 5.655021 0.000000 15 H 4.179710 5.655770 3.176932 4.926877 0.000000 16 H 4.954293 4.683951 5.668091 2.482835 4.177072 17 H 5.688491 5.466888 6.313039 2.594104 4.215811 18 H 4.955227 5.668037 4.685835 4.177371 2.482697 19 H 5.688820 6.312667 5.467936 4.215494 2.594233 20 H 3.383108 4.648530 3.251790 4.302139 2.507487 21 H 3.382617 3.253166 4.646980 2.507457 4.302166 22 H 3.369539 2.927009 4.560590 2.474398 4.435845 23 H 3.369578 4.560546 2.927175 4.436665 2.473359 16 17 18 19 20 16 H 0.000000 17 H 1.798379 0.000000 18 H 2.290508 2.892562 0.000000 19 H 2.892832 2.241179 1.798430 0.000000 20 H 4.905339 4.562383 4.287376 3.905417 0.000000 21 H 4.287358 3.905700 4.905495 4.561788 2.480496 22 H 2.135808 3.597522 3.296413 4.371491 4.744142 23 H 3.297247 4.372331 2.137319 3.598363 3.959178 21 22 23 21 H 0.000000 22 H 3.960263 0.000000 23 H 4.744055 2.752308 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2400276 0.8409762 0.6422175 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.7154780379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000173 0.000000 0.000070 Rot= 1.000000 0.000000 -0.000019 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.641015456370E-01 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 -0.000128139 0.000515484 -0.000234881 2 6 -0.000127278 -0.000511214 -0.000231932 3 6 0.010956656 -0.003258521 0.008402240 4 6 0.001745490 -0.000104513 0.001204219 5 6 0.001750985 0.000098516 0.001215322 6 6 0.010944262 0.003251632 0.008392540 7 6 -0.003545354 0.000268239 -0.001968662 8 6 -0.009643560 0.000288172 -0.010431430 9 6 -0.009651532 -0.000286985 -0.010437063 10 6 -0.003548068 -0.000264872 -0.001970527 11 8 -0.000951622 0.000000947 0.003490225 12 8 0.000428877 0.000509176 0.001035793 13 8 0.000433735 -0.000509340 0.001025238 14 1 0.001326833 0.000403322 0.000927461 15 1 0.001327724 -0.000404211 0.000928906 16 1 -0.000626984 -0.000039562 0.000215149 17 1 0.000435125 -0.000122835 -0.000785095 18 1 -0.000631563 0.000040306 0.000213804 19 1 0.000435771 0.000121854 -0.000790580 20 1 -0.000623055 0.000117416 -0.000309366 21 1 -0.000622828 -0.000116418 -0.000309392 22 1 0.000158086 0.000245862 0.000206443 23 1 0.000156440 -0.000242458 0.000211588 ------------------------------------------------------------------- Cartesian Forces: Max 0.010956656 RMS 0.003559764 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 = 0.000006340 at pt 34 Maximum DWI gradient std dev = 0.031098870 at pt 59 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25865 NET REACTION COORDINATE UP TO THIS POINT = 1.55219 # 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 0.929440 0.717936 1.413665 2 6 0 0.929632 -0.719551 1.412923 3 6 0 1.479597 -1.387689 0.369430 4 6 0 2.489549 -0.760975 -0.521637 5 6 0 2.489121 0.761904 -0.521072 6 6 0 1.479085 1.387326 0.370807 7 6 0 -1.405487 -1.138123 -0.262572 8 6 0 -0.279871 -0.681463 -1.128804 9 6 0 -0.279704 0.681557 -1.128679 10 6 0 -1.405269 1.138371 -0.262501 11 8 0 -2.079305 0.000176 0.224191 12 8 0 -1.864529 2.222625 0.050730 13 8 0 -1.864898 -2.222280 0.050771 14 1 0 1.322691 2.469785 0.240312 15 1 0 1.323624 -2.470070 0.237825 16 1 0 2.382827 1.145306 -1.570842 17 1 0 3.496037 1.119826 -0.158988 18 1 0 2.383730 -1.143633 -1.571733 19 1 0 3.496558 -1.118601 -0.159500 20 1 0 0.353279 -1.239127 2.194599 21 1 0 0.353011 1.236539 2.195935 22 1 0 0.283855 1.381045 -1.747808 23 1 0 0.283530 -1.380961 -1.748078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437487 0.000000 3 C 2.413868 1.355635 0.000000 4 C 2.892492 2.485473 1.485521 0.000000 5 C 2.485507 2.892585 2.536313 1.522879 0.000000 6 C 1.355635 2.413884 2.775016 2.536275 1.485521 7 C 3.421493 2.904354 2.964022 3.921818 4.341071 8 C 3.144027 2.815089 2.416442 2.836311 3.181189 9 C 2.815469 3.144095 3.101814 3.180905 2.835848 10 C 2.904681 3.422088 3.886229 4.340999 3.921080 11 O 3.313998 3.314332 3.822703 4.691486 4.691073 12 O 3.453686 4.280106 4.931442 5.309187 4.627628 13 O 4.279098 3.452977 3.461753 4.628636 5.309411 14 H 2.144849 3.420727 3.862823 3.518512 2.203888 15 H 3.420726 2.144855 1.101452 2.203899 3.518518 16 H 3.346978 3.806877 3.316104 2.178561 1.122636 17 H 3.036804 3.527130 3.260811 2.163780 1.128314 18 H 3.806968 3.347001 2.155258 1.122643 2.178547 19 H 3.526728 3.036587 2.102453 1.128320 2.163784 20 H 2.184472 1.101436 2.149861 3.488583 3.992595 21 H 1.101437 2.184464 3.389969 3.992499 3.488606 22 H 3.294147 3.849642 3.684886 3.310110 2.598348 23 H 3.849571 3.293454 2.431967 2.599050 3.310898 6 7 8 9 10 6 C 0.000000 7 C 3.885849 0.000000 8 C 3.102040 1.491947 0.000000 9 C 2.416590 2.308412 1.363020 0.000000 10 C 2.963538 2.276494 2.308419 1.491925 0.000000 11 O 3.822018 1.409501 2.352273 2.352255 1.409497 12 O 3.461204 3.406392 3.512288 2.505507 1.218458 13 O 4.930913 1.218458 2.505559 3.512295 3.406373 14 H 1.101455 4.551137 3.791180 2.763976 3.076890 15 H 3.862818 3.077747 2.763691 3.790877 4.551707 16 H 2.155301 4.612693 3.259209 2.738547 4.007677 17 H 2.102459 5.397593 4.294493 3.922831 4.902435 18 H 3.316262 4.009003 2.739445 3.259063 4.612824 19 H 3.260536 4.903168 3.923271 4.294185 5.397448 20 H 3.389973 3.023433 3.428830 3.890227 3.844780 21 H 2.149854 3.843903 3.890136 3.429488 3.024086 22 H 2.432518 3.377278 2.225958 1.090964 2.262336 23 H 3.685437 2.262405 1.090972 2.225954 3.377280 11 12 13 14 15 11 O 0.000000 12 O 2.239530 0.000000 13 O 2.239499 4.444905 0.000000 14 H 4.203904 3.202406 5.675573 0.000000 15 H 4.205025 5.676329 3.203601 4.939856 0.000000 16 H 4.944096 4.672274 5.658041 2.481614 4.179011 17 H 5.699552 5.476844 6.320862 2.589452 4.214759 18 H 4.944929 5.657896 4.674061 4.179246 2.481484 19 H 5.699924 6.320542 5.477913 4.214506 2.589591 20 H 3.366875 4.636656 3.237729 4.302909 2.507141 21 H 3.366382 3.239098 4.635113 2.507117 4.302933 22 H 3.373441 2.925500 4.564644 2.493422 4.455888 23 H 3.373481 4.564614 2.925648 4.456658 2.492341 16 17 18 19 20 16 H 0.000000 17 H 1.798115 0.000000 18 H 2.288939 2.890730 0.000000 19 H 2.890944 2.238427 1.798170 0.000000 20 H 4.897257 4.580498 4.279849 3.928933 0.000000 21 H 4.279846 3.929109 4.897382 4.580027 2.475666 22 H 2.119569 3.593146 3.288536 4.369486 4.734204 23 H 3.289451 4.370280 2.120911 3.593878 3.945843 21 22 23 21 H 0.000000 22 H 3.946995 0.000000 23 H 4.734065 2.762006 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2366639 0.8373246 0.6403512 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.2783000861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000294 0.000000 0.000103 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.662977634349E-01 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 -0.000199319 0.001859972 -0.001309933 2 6 -0.000195193 -0.001853591 -0.001309625 3 6 0.010086788 -0.002085706 0.009227226 4 6 0.002030022 -0.000060893 0.000842819 5 6 0.002037725 0.000052548 0.000861112 6 6 0.010074147 0.002080423 0.009215366 7 6 -0.003447160 0.000187360 -0.002252115 8 6 -0.008469003 0.002348845 -0.009289721 9 6 -0.008474595 -0.002346536 -0.009299114 10 6 -0.003450672 -0.000184381 -0.002254106 11 8 -0.000786048 0.000000877 0.003189742 12 8 0.000244032 0.000448075 0.001097850 13 8 0.000247952 -0.000448875 0.001088353 14 1 0.001031808 0.000296401 0.000765646 15 1 0.001033117 -0.000298660 0.000766318 16 1 -0.000371393 -0.000137476 0.000220341 17 1 0.000067987 -0.000018311 -0.000611169 18 1 -0.000373762 0.000139127 0.000223127 19 1 0.000063627 0.000018546 -0.000615609 20 1 -0.000091850 0.000113394 -0.000368662 21 1 -0.000091274 -0.000113091 -0.000369213 22 1 -0.000482536 -0.000234775 0.000089975 23 1 -0.000484401 0.000236728 0.000091392 ------------------------------------------------------------------- Cartesian Forces: Max 0.010086788 RMS 0.003368083 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 = 0.000011360 at pt 28 Maximum DWI gradient std dev = 0.084649760 at pt 29 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25801 NET REACTION COORDINATE UP TO THIS POINT = 1.81020 # 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 0.930077 0.720433 1.412251 2 6 0 0.930276 -0.722041 1.411508 3 6 0 1.493559 -1.391009 0.381723 4 6 0 2.492093 -0.760952 -0.519877 5 6 0 2.491668 0.761875 -0.519306 6 6 0 1.493033 1.390637 0.383091 7 6 0 -1.409945 -1.137903 -0.265176 8 6 0 -0.293022 -0.678120 -1.142637 9 6 0 -0.292854 0.678220 -1.142517 10 6 0 -1.409728 1.138154 -0.265107 11 8 0 -2.080270 0.000178 0.227395 12 8 0 -1.864287 2.223108 0.051734 13 8 0 -1.864652 -2.222764 0.051769 14 1 0 1.335302 2.472622 0.249522 15 1 0 1.336271 -2.472922 0.247048 16 1 0 2.379963 1.144450 -1.568445 17 1 0 3.499903 1.120434 -0.162846 18 1 0 2.380917 -1.142800 -1.569326 19 1 0 3.500395 -1.119191 -0.163303 20 1 0 0.356718 -1.239562 2.195038 21 1 0 0.356457 1.236973 2.196380 22 1 0 0.274226 1.378348 -1.754249 23 1 0 0.273777 -1.378206 -1.754603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442475 0.000000 3 C 2.416131 1.351023 0.000000 4 C 2.892666 2.484157 1.485572 0.000000 5 C 2.484189 2.892749 2.538303 1.522827 0.000000 6 C 1.351023 2.416143 2.781646 2.538268 1.485575 7 C 3.426788 2.908752 2.985443 3.928468 4.346989 8 C 3.159015 2.832321 2.454333 2.855093 3.196345 9 C 2.832698 3.159085 3.129901 3.196064 2.854637 10 C 2.909073 3.427386 3.904372 4.346920 3.927733 11 O 3.314338 3.314680 3.838159 4.695129 4.694716 12 O 3.452174 4.281643 4.944275 5.311253 4.629863 13 O 4.280634 3.451475 3.475380 4.630864 5.311471 14 H 2.141567 3.423468 3.869130 3.519396 2.203392 15 H 3.423479 2.141584 1.101550 2.203392 3.519396 16 H 3.341632 3.803354 3.319249 2.177757 1.122290 17 H 3.040548 3.532179 3.260263 2.163970 1.127903 18 H 3.803469 3.341671 2.157684 1.122279 2.177750 19 H 3.531731 3.040275 2.097219 1.127898 2.163950 20 H 2.187025 1.100325 2.145566 3.487070 3.991418 21 H 1.100324 2.187014 3.390025 3.991328 3.487090 22 H 3.299957 3.855393 3.703847 3.319520 2.611929 23 H 3.855383 3.299364 2.460065 2.612753 3.320383 6 7 8 9 10 6 C 0.000000 7 C 3.903978 0.000000 8 C 3.130111 1.492935 0.000000 9 C 2.454468 2.305628 1.356340 0.000000 10 C 2.984950 2.276057 2.305633 1.492915 0.000000 11 O 3.837462 1.409677 2.351878 2.351862 1.409672 12 O 3.474825 3.406355 3.508920 2.506455 1.218252 13 O 4.943732 1.218252 2.506502 3.508928 3.406338 14 H 1.101550 4.564776 3.810082 2.794377 3.095292 15 H 3.869130 3.096183 2.794125 3.809807 4.565378 16 H 2.157718 4.612054 3.263116 2.746404 4.007554 17 H 2.097279 5.405290 4.310576 3.942120 4.910727 18 H 3.319423 4.008923 2.747351 3.263025 4.612237 19 H 3.259951 4.911432 3.942544 4.310253 5.405116 20 H 3.390031 3.030526 3.446368 3.903729 3.850477 21 H 2.145562 3.849607 3.903645 3.447034 3.031187 22 H 2.460460 3.374209 2.219212 1.089026 2.260739 23 H 3.704431 2.260764 1.088982 2.219145 3.374145 11 12 13 14 15 11 O 0.000000 12 O 2.240296 0.000000 13 O 2.240269 4.445872 0.000000 14 H 4.216586 3.215392 5.685549 0.000000 15 H 4.217743 5.686336 3.216617 4.945545 0.000000 16 H 4.942477 4.669277 5.655085 2.482008 4.179795 17 H 5.704874 5.480553 6.324672 2.585335 4.214442 18 H 4.943358 5.654992 4.671095 4.180047 2.481879 19 H 5.705212 6.324320 5.481593 4.214164 2.585422 20 H 3.368602 4.638610 3.239564 4.303832 2.505068 21 H 3.368116 3.240937 4.637075 2.505040 4.303865 22 H 3.371931 2.923771 4.561196 2.517621 4.468267 23 H 3.371912 4.561100 2.923891 4.469030 2.516725 16 17 18 19 20 16 H 0.000000 17 H 1.797373 0.000000 18 H 2.287250 2.890077 0.000000 19 H 2.890305 2.239625 1.797412 0.000000 20 H 4.892937 4.583536 4.275181 3.931789 0.000000 21 H 4.275166 3.932020 4.893087 4.583008 2.476535 22 H 2.126819 3.606116 3.290673 4.379152 4.738895 23 H 3.291575 4.380044 2.128329 3.606992 3.952944 21 22 23 21 H 0.000000 22 H 3.954014 0.000000 23 H 4.738804 2.756554 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2332280 0.8333539 0.6385117 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.8392657898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000110 0.000001 0.000010 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.682736279710E-01 A.U. after 13 cycles NFock= 12 Conv=0.22D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 -0.000242756 -0.002036422 0.001260828 2 6 -0.000241602 0.002036572 0.001264881 3 6 0.009135247 -0.002774031 0.004538617 4 6 0.002193446 -0.000123756 0.001629589 5 6 0.002198659 0.000122147 0.001632023 6 6 0.009130586 0.002771119 0.004533344 7 6 -0.003749679 0.000269684 -0.002153097 8 6 -0.008475550 -0.003037087 -0.008024252 9 6 -0.008460010 0.003063141 -0.008039356 10 6 -0.003751011 -0.000266193 -0.002155029 11 8 -0.000712396 0.000000489 0.003199970 12 8 0.000289094 0.000353157 0.001079134 13 8 0.000292530 -0.000353738 0.001070522 14 1 0.001541354 0.000402117 0.001051832 15 1 0.001540839 -0.000401609 0.001053066 16 1 -0.000733698 0.000034256 0.000212995 17 1 0.000682634 -0.000140115 -0.000790111 18 1 -0.000739570 -0.000034945 0.000207285 19 1 0.000689122 0.000137693 -0.000794504 20 1 -0.000875190 -0.000014951 -0.000004624 21 1 -0.000876328 0.000015874 -0.000004581 22 1 0.000570233 0.000813936 -0.000378885 23 1 0.000594049 -0.000837339 -0.000389647 ------------------------------------------------------------------- Cartesian Forces: Max 0.009135247 RMS 0.002964954 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000038295 at pt 26 Maximum DWI gradient std dev = 0.158498782 at pt 60 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25616 NET REACTION COORDINATE UP TO THIS POINT = 2.06636 # 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 0.928156 0.717812 1.413628 2 6 0 0.928356 -0.719416 1.412893 3 6 0 1.504499 -1.393495 0.387277 4 6 0 2.495704 -0.760936 -0.518426 5 6 0 2.495299 0.761851 -0.517828 6 6 0 1.503961 1.393119 0.388625 7 6 0 -1.415512 -1.137507 -0.269166 8 6 0 -0.300876 -0.682681 -1.150786 9 6 0 -0.300709 0.682793 -1.150675 10 6 0 -1.415303 1.137765 -0.269099 11 8 0 -2.080804 0.000178 0.230462 12 8 0 -1.864332 2.223501 0.053034 13 8 0 -1.864693 -2.223157 0.053055 14 1 0 1.385185 2.484278 0.284628 15 1 0 1.386148 -2.484590 0.282196 16 1 0 2.356893 1.143119 -1.565564 17 1 0 3.516000 1.118400 -0.191046 18 1 0 2.357623 -1.141421 -1.566519 19 1 0 3.516553 -1.117223 -0.191750 20 1 0 0.333844 -1.236141 2.184278 21 1 0 0.333568 1.233580 2.185598 22 1 0 0.278241 1.387193 -1.749006 23 1 0 0.278120 -1.387220 -1.749135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437228 0.000000 3 C 2.417268 1.355806 0.000000 4 C 2.894259 2.487629 1.484223 0.000000 5 C 2.487649 2.894330 2.538979 1.522787 0.000000 6 C 1.355810 2.417282 2.786614 2.538946 1.484219 7 C 3.430275 2.915105 3.003816 3.937200 4.354749 8 C 3.169877 2.843380 2.475939 2.868251 3.210280 9 C 2.843763 3.169965 3.151991 3.209987 2.867822 10 C 2.915429 3.430882 3.919610 4.354675 3.936493 11 O 3.311906 3.312250 3.849846 4.699420 4.699022 12 O 3.452000 4.278912 4.954130 5.314447 4.633432 13 O 4.277903 3.451306 3.485899 4.634408 5.314668 14 H 2.145674 3.427146 3.880966 3.522721 2.200692 15 H 3.427138 2.145668 1.102514 2.200703 3.522731 16 H 3.331330 3.792224 3.312790 2.177427 1.123509 17 H 3.071219 3.556134 3.269589 2.163350 1.129489 18 H 3.792281 3.331334 2.146784 1.123536 2.177418 19 H 3.555896 3.071140 2.111862 1.129510 2.163379 20 H 2.182897 1.102489 2.150442 3.493432 3.995651 21 H 1.102492 2.182897 3.392132 3.995581 3.493439 22 H 3.297380 3.854615 3.714787 3.323541 2.611934 23 H 3.854449 3.296543 2.463393 2.612385 3.324230 6 7 8 9 10 6 C 0.000000 7 C 3.919194 0.000000 8 C 3.152169 1.492158 0.000000 9 C 2.476054 2.309403 1.365474 0.000000 10 C 3.003316 2.275272 2.309402 1.492144 0.000000 11 O 3.849135 1.409457 2.354206 2.354197 1.409453 12 O 3.485334 3.406117 3.512758 2.503521 1.218286 13 O 4.953573 1.218287 2.503562 3.512771 3.406101 14 H 1.102521 4.611716 3.864304 2.854415 3.156334 15 H 3.880958 3.157203 2.854184 3.864056 4.612321 16 H 2.146823 4.594883 3.251050 2.728898 3.988773 17 H 2.111822 5.423563 4.328226 3.959534 4.931958 18 H 3.312886 3.989948 2.729632 3.250755 4.594883 19 H 3.269431 4.932715 3.959968 4.327943 5.423482 20 H 3.392130 3.014856 3.439744 3.899600 3.835883 21 H 2.150438 3.834997 3.899491 3.440406 3.015504 22 H 2.464121 3.381248 2.231058 1.090579 2.262837 23 H 3.715238 2.262975 1.090704 2.231178 3.381381 11 12 13 14 15 11 O 0.000000 12 O 2.240872 0.000000 13 O 2.240846 4.446658 0.000000 14 H 4.264595 3.268180 5.724969 0.000000 15 H 4.265736 5.725754 3.269376 4.968869 0.000000 16 H 4.921909 4.648208 5.636801 2.483171 4.185312 17 H 5.722963 5.498073 6.338567 2.575319 4.212097 18 H 4.922603 5.636537 4.649851 4.185460 2.483065 19 H 5.723396 6.338319 5.499166 4.211945 2.575450 20 H 3.343113 4.619881 3.217122 4.307610 2.506768 21 H 3.342609 3.218468 4.618346 2.506756 4.307627 22 H 3.377455 2.921880 4.568831 2.562146 4.510426 23 H 3.377603 4.568942 2.922042 4.511129 2.560909 16 17 18 19 20 16 H 0.000000 17 H 1.798177 0.000000 18 H 2.284540 2.888001 0.000000 19 H 2.888135 2.235623 1.798247 0.000000 20 H 4.880053 4.616507 4.262995 3.973574 0.000000 21 H 4.263009 3.973610 4.880144 4.616217 2.469721 22 H 2.100957 3.603134 3.278874 4.379933 4.728181 23 H 3.279880 4.380598 2.101927 3.603581 3.936708 21 22 23 21 H 0.000000 22 H 3.937990 0.000000 23 H 4.727980 2.774413 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2303592 0.8299172 0.6366293 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.3740299138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000681 -0.000002 0.000187 Rot= 1.000000 0.000001 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.696730273871E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 0.000192625 0.005966252 -0.004202786 2 6 0.000199792 -0.005953244 -0.004203698 3 6 0.008764580 -0.000438334 0.012148937 4 6 0.002432916 0.000021132 -0.000303984 5 6 0.002437762 -0.000035815 -0.000278351 6 6 0.008750752 0.000431981 0.012141378 7 6 -0.002793903 -0.000077719 -0.002119849 8 6 -0.007007132 0.008768112 -0.007377203 9 6 -0.007065561 -0.008824380 -0.007360353 10 6 -0.002797155 0.000079186 -0.002120731 11 8 -0.000667326 0.000001176 0.002361699 12 8 -0.000284343 0.000379501 0.001120722 13 8 -0.000280550 -0.000378892 0.001112322 14 1 -0.000044190 -0.000761126 0.000125562 15 1 -0.000043195 0.000757014 0.000125943 16 1 0.000232877 -0.000321352 0.000127111 17 1 -0.001249276 0.000067217 -0.000199817 18 1 0.000234524 0.000326433 0.000140373 19 1 -0.001264868 -0.000063938 -0.000205059 20 1 0.000790384 0.000165376 -0.000532239 21 1 0.000791419 -0.000166039 -0.000533933 22 1 -0.000638582 -0.000504997 -0.000001430 23 1 -0.000691548 0.000562454 0.000035385 ------------------------------------------------------------------- Cartesian Forces: Max 0.012148937 RMS 0.003752019 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= -0.0256665096 Current lowest Hessian eigenvalue = 0.0001475807 Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000201391 at pt 27 Maximum DWI gradient std dev = 0.345924640 at pt 30 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25221 NET REACTION COORDINATE UP TO THIS POINT = 2.31856 # 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 0.929261 0.721779 1.411111 2 6 0 0.929472 -0.723373 1.410378 3 6 0 1.520507 -1.396227 0.402126 4 6 0 2.498819 -0.760856 -0.516958 5 6 0 2.498422 0.761762 -0.516345 6 6 0 1.519963 1.395844 0.403473 7 6 0 -1.420257 -1.137381 -0.271943 8 6 0 -0.315301 -0.676890 -1.165607 9 6 0 -0.315159 0.676991 -1.165521 10 6 0 -1.420048 1.137640 -0.271882 11 8 0 -2.081856 0.000179 0.233717 12 8 0 -1.864224 2.223901 0.054274 13 8 0 -1.864583 -2.223557 0.054291 14 1 0 1.392500 2.483844 0.290412 15 1 0 1.393480 -2.484167 0.287987 16 1 0 2.356270 1.141759 -1.563437 17 1 0 3.516984 1.120403 -0.192219 18 1 0 2.356997 -1.140055 -1.564388 19 1 0 3.517502 -1.119232 -0.192931 20 1 0 0.336928 -1.236676 2.183587 21 1 0 0.336637 1.234116 2.184902 22 1 0 0.274293 1.385092 -1.751112 23 1 0 0.273973 -1.385002 -1.751325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445152 0.000000 3 C 2.419416 1.348565 0.000000 4 C 2.894680 2.485735 1.485095 0.000000 5 C 2.485749 2.894735 2.541029 1.522619 0.000000 6 C 1.348565 2.419425 2.792072 2.541006 1.485095 7 C 3.436478 2.919389 3.028112 3.944739 4.361482 8 C 3.185073 2.861349 2.519013 2.889130 3.226190 9 C 2.861751 3.185181 3.182047 3.225912 2.888746 10 C 2.919702 3.437093 3.939751 4.361407 3.944040 11 O 3.312671 3.313028 3.867213 4.703751 4.703355 12 O 3.449773 4.281376 4.968172 5.317070 4.636393 13 O 4.280366 3.449097 3.502042 4.637359 5.317290 14 H 2.139026 3.428551 3.883790 3.521913 2.199883 15 H 3.428556 2.139033 1.101262 2.199889 3.521918 16 H 3.325759 3.789201 3.317124 2.176093 1.122946 17 H 3.070159 3.558516 3.266893 2.163619 1.127452 18 H 3.789254 3.325760 2.152328 1.122949 2.176075 19 H 3.558267 3.070049 2.102096 1.127449 2.163622 20 H 2.187036 1.101109 2.144742 3.491865 3.994427 21 H 1.101111 2.187031 3.390950 3.994370 3.491871 22 H 3.296759 3.856151 3.731651 3.328175 2.619149 23 H 3.856026 3.296028 2.488238 2.619764 3.328956 6 7 8 9 10 6 C 0.000000 7 C 3.939329 0.000000 8 C 3.182206 1.493859 0.000000 9 C 2.519159 2.304706 1.353881 0.000000 10 C 3.027613 2.275021 2.304719 1.493843 0.000000 11 O 3.866497 1.409769 2.353136 2.353117 1.409765 12 O 3.501477 3.406133 3.507401 2.506079 1.218045 13 O 4.967610 1.218044 2.506113 3.507397 3.406119 14 H 1.101260 4.619645 3.876444 2.881069 3.168417 15 H 3.883790 3.169301 2.880819 3.876216 4.620268 16 H 2.152372 4.596150 3.256232 2.740599 3.991079 17 H 2.102096 5.429576 4.343289 3.978599 4.937705 18 H 3.317211 3.992251 2.741300 3.255943 4.596143 19 H 3.266721 4.938425 3.978963 4.342999 5.429466 20 H 3.390950 3.021123 3.457726 3.912015 3.841050 21 H 2.144739 3.840151 3.911889 3.458404 3.021760 22 H 2.488784 3.379691 2.223107 1.091686 2.262774 23 H 3.732125 2.262809 1.091665 2.223074 3.379672 11 12 13 14 15 11 O 0.000000 12 O 2.241541 0.000000 13 O 2.241518 4.447458 0.000000 14 H 4.271178 3.275604 5.729221 0.000000 15 H 4.272339 5.730023 3.276813 4.968012 0.000000 16 H 4.922391 4.647644 5.635423 2.483305 4.183548 17 H 5.725673 5.498715 6.340670 2.570085 4.211032 18 H 4.923081 5.635155 4.649283 4.183680 2.483202 19 H 5.726074 6.340396 5.499772 4.210868 2.570175 20 H 3.343997 4.621108 3.217838 4.305882 2.503165 21 H 3.343475 3.219167 4.619564 2.503150 4.305907 22 H 3.377716 2.921690 4.566904 2.573998 4.514606 23 H 3.377729 4.566865 2.921788 4.515281 2.572985 16 17 18 19 20 16 H 0.000000 17 H 1.796651 0.000000 18 H 2.281814 2.887574 0.000000 19 H 2.887702 2.239635 1.796691 0.000000 20 H 4.875950 4.616604 4.258794 3.972113 0.000000 21 H 4.258814 3.972183 4.876034 4.616301 2.470792 22 H 2.104534 3.607666 3.278550 4.383831 4.728577 23 H 3.279601 4.384631 2.105691 3.608283 3.938210 21 22 23 21 H 0.000000 22 H 3.939401 0.000000 23 H 4.728381 2.770094 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2272368 0.8255870 0.6346448 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.9604776609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000390 0.000000 0.000165 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.716870925312E-01 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 -0.000836551 -0.001973595 0.000948575 2 6 -0.000832621 0.001976001 0.000952179 3 6 0.008434056 -0.001821528 0.004173245 4 6 0.002053724 -0.000050739 0.001221561 5 6 0.002064847 0.000046937 0.001234189 6 6 0.008427277 0.001818534 0.004167228 7 6 -0.003465504 0.000219683 -0.002207093 8 6 -0.005850415 -0.004082684 -0.006841035 9 6 -0.005840561 0.004097771 -0.006851770 10 6 -0.003469046 -0.000217737 -0.002210895 11 8 -0.000648116 0.000000336 0.002491024 12 8 -0.000015519 0.000209439 0.001002119 13 8 -0.000014187 -0.000211385 0.000995423 14 1 0.000898912 0.000452684 0.000607763 15 1 0.000899526 -0.000451353 0.000607982 16 1 -0.000353096 -0.000001205 0.000205868 17 1 0.000536258 0.000002051 -0.000410739 18 1 -0.000355040 0.000001278 0.000205617 19 1 0.000536331 -0.000002707 -0.000412793 20 1 -0.000106315 0.000008990 -0.000075332 21 1 -0.000106348 -0.000009176 -0.000076301 22 1 -0.000984321 -0.000707781 0.000139642 23 1 -0.000973292 0.000696184 0.000133542 ------------------------------------------------------------------- Cartesian Forces: Max 0.008434056 RMS 0.002557179 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000058656 at pt 26 Maximum DWI gradient std dev = 0.139725890 at pt 39 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 2.57635 # 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 0.928202 0.720792 1.411300 2 6 0 0.928420 -0.722380 1.410575 3 6 0 1.534915 -1.398691 0.410782 4 6 0 2.504152 -0.760853 -0.514429 5 6 0 2.503772 0.761751 -0.513797 6 6 0 1.534353 1.398300 0.412110 7 6 0 -1.426946 -1.137152 -0.276480 8 6 0 -0.326705 -0.679272 -1.176715 9 6 0 -0.326554 0.679386 -1.176628 10 6 0 -1.426743 1.137414 -0.276425 11 8 0 -2.082838 0.000179 0.237228 12 8 0 -1.864821 2.224368 0.055995 13 8 0 -1.865175 -2.224026 0.056000 14 1 0 1.418503 2.489161 0.308078 15 1 0 1.419500 -2.489494 0.305675 16 1 0 2.348476 1.140943 -1.559741 17 1 0 3.527647 1.120254 -0.203693 18 1 0 2.349157 -1.139239 -1.560708 19 1 0 3.528155 -1.119100 -0.204457 20 1 0 0.334466 -1.236881 2.181398 21 1 0 0.334167 1.234331 2.182700 22 1 0 0.257816 1.381732 -1.763300 23 1 0 0.257502 -1.381648 -1.763496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443172 0.000000 3 C 2.421022 1.350858 0.000000 4 C 2.896088 2.487981 1.484006 0.000000 5 C 2.487991 2.896133 2.541858 1.522604 0.000000 6 C 1.350858 2.421026 2.796991 2.541835 1.484005 7 C 3.441988 2.926763 3.051778 3.956229 4.371807 8 C 3.198874 2.875981 2.550165 2.908441 3.244628 9 C 2.876369 3.198988 3.209882 3.244332 2.908071 10 C 2.927073 3.442614 3.959229 4.371727 3.955555 11 O 3.311208 3.311573 3.882666 4.710057 4.709674 12 O 3.449431 4.280234 4.981027 5.322110 4.642038 13 O 4.279223 3.448766 3.516768 4.642983 5.322334 14 H 2.141173 3.430696 3.890950 3.523882 2.199371 15 H 3.430702 2.141180 1.101916 2.199373 3.523887 16 H 3.319757 3.783028 3.315808 2.175716 1.123343 17 H 3.086241 3.571714 3.270114 2.163946 1.128276 18 H 3.783076 3.319757 2.148739 1.123343 2.175705 19 H 3.571503 3.086152 2.104685 1.128276 2.163944 20 H 2.185877 1.100755 2.145306 3.493082 3.995560 21 H 1.100753 2.185871 3.393272 3.995510 3.493081 22 H 3.311245 3.866585 3.753447 3.346099 2.643852 23 H 3.866449 3.310512 2.521816 2.644427 3.346885 6 7 8 9 10 6 C 0.000000 7 C 3.958783 0.000000 8 C 3.210016 1.493522 0.000000 9 C 2.550274 2.306716 1.358658 0.000000 10 C 3.051267 2.274565 2.306719 1.493510 0.000000 11 O 3.881932 1.409827 2.354760 2.354750 1.409824 12 O 3.516190 3.406184 3.509487 2.504515 1.218148 13 O 4.980447 1.218148 2.504545 3.509492 3.406171 14 H 1.101918 4.646335 3.910157 2.919737 3.203793 15 H 3.890945 3.204682 2.919523 3.909952 4.646977 16 H 2.148772 4.592416 3.258294 2.741458 3.987379 17 H 2.104695 5.445105 4.363610 3.999479 4.954953 18 H 3.315874 3.988508 2.742127 3.257967 4.592380 19 H 3.269970 4.955657 3.999835 4.363307 5.445002 20 H 3.393271 3.025505 3.467708 3.922418 3.844480 21 H 2.145303 3.843568 3.922282 3.468372 3.026135 22 H 2.522346 3.375475 2.221144 1.085800 2.260139 23 H 3.753894 2.260168 1.085791 2.221126 3.375461 11 12 13 14 15 11 O 0.000000 12 O 2.242185 0.000000 13 O 2.242166 4.448393 0.000000 14 H 4.296445 3.303616 5.749802 0.000000 15 H 4.297619 5.750617 3.304830 4.978655 0.000000 16 H 4.915993 4.640720 5.629253 2.484208 4.186030 17 H 5.738164 5.510464 6.350920 2.565990 4.211178 18 H 4.916648 5.628960 4.642317 4.186140 2.484117 19 H 5.738564 6.350654 5.511507 4.211042 2.566055 20 H 3.339682 4.618923 3.214062 4.309043 2.502932 21 H 3.339148 3.215370 4.617379 2.502916 4.309064 22 H 3.374828 2.919838 4.562722 2.619962 4.540546 23 H 3.374839 4.562692 2.919919 4.541202 2.618975 16 17 18 19 20 16 H 0.000000 17 H 1.797147 0.000000 18 H 2.280183 2.887150 0.000000 19 H 2.887253 2.239355 1.797180 0.000000 20 H 4.868922 4.630458 4.251102 3.988211 0.000000 21 H 4.251120 3.988258 4.868996 4.630196 2.471212 22 H 2.114303 3.632154 3.281776 4.402190 4.735361 23 H 3.282858 4.402993 2.115397 3.632727 3.948299 21 22 23 21 H 0.000000 22 H 3.949490 0.000000 23 H 4.735155 2.763381 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2238765 0.8208496 0.6322714 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.4081437117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000196 0.000000 -0.000069 Rot= 1.000000 0.000000 -0.000084 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.731339464401E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 0.001342103 0.001643918 -0.001917028 2 6 0.001347531 -0.001640902 -0.001915770 3 6 0.005612106 -0.000079290 0.006374591 4 6 0.002503609 -0.000067824 0.000859706 5 6 0.002508567 0.000063926 0.000865134 6 6 0.005611945 0.000078321 0.006371655 7 6 -0.002712789 -0.000183605 -0.001301464 8 6 -0.007869536 0.005263396 -0.004627257 9 6 -0.007872871 -0.005257316 -0.004636686 10 6 -0.002713230 0.000186807 -0.001302555 11 8 -0.000494036 0.000000321 0.001510521 12 8 -0.000332671 -0.000063572 0.000800966 13 8 -0.000330661 0.000062562 0.000795457 14 1 0.000783282 -0.000159145 0.000594667 15 1 0.000783548 0.000158176 0.000595918 16 1 -0.000233695 -0.000072820 0.000225712 17 1 -0.000084772 -0.000089769 -0.000389932 18 1 -0.000236780 0.000072940 0.000224577 19 1 -0.000084624 0.000089207 -0.000392811 20 1 -0.000299646 -0.000087747 0.000022612 21 1 -0.000301086 0.000088240 0.000022694 22 1 0.001533914 0.001916871 -0.001388943 23 1 0.001539792 -0.001922696 -0.001391762 ------------------------------------------------------------------- Cartesian Forces: Max 0.007872871 RMS 0.002518703 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 = 0.000025571 at pt 30 Maximum DWI gradient std dev = 0.238985091 at pt 29 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.83417 # 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 0.930350 0.722183 1.410263 2 6 0 0.930579 -0.723766 1.409541 3 6 0 1.547491 -1.399697 0.421507 4 6 0 2.508368 -0.760819 -0.512223 5 6 0 2.508000 0.761710 -0.511578 6 6 0 1.546929 1.399306 0.422831 7 6 0 -1.432597 -1.137024 -0.279625 8 6 0 -0.340577 -0.676308 -1.189943 9 6 0 -0.340436 0.676427 -1.189872 10 6 0 -1.432396 1.137291 -0.279570 11 8 0 -2.084081 0.000180 0.239697 12 8 0 -1.865358 2.224540 0.057224 13 8 0 -1.865710 -2.224198 0.057220 14 1 0 1.440417 2.491607 0.324288 15 1 0 1.441423 -2.491946 0.321906 16 1 0 2.342182 1.140551 -1.555842 17 1 0 3.533931 1.120267 -0.211732 18 1 0 2.342806 -1.138842 -1.556823 19 1 0 3.534433 -1.119129 -0.212556 20 1 0 0.332015 -1.236264 2.178812 21 1 0 0.331685 1.233717 2.180099 22 1 0 0.261813 1.388325 -1.762147 23 1 0 0.261653 -1.388316 -1.762229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445948 0.000000 3 C 2.420925 1.346728 0.000000 4 C 2.895753 2.486759 1.484353 0.000000 5 C 2.486769 2.895790 2.542619 1.522529 0.000000 6 C 1.346733 2.420934 2.799004 2.542603 1.484354 7 C 3.449042 2.934053 3.072704 3.965708 4.380332 8 C 3.214359 2.894029 2.585510 2.929665 3.262279 9 C 2.894424 3.214492 3.235908 3.261988 2.929324 10 C 2.934352 3.449678 3.975871 4.380248 3.965049 11 O 3.313352 3.313730 3.896283 4.715410 4.715035 12 O 3.450184 4.282351 4.991526 5.325985 4.646468 13 O 4.281336 3.449536 3.530219 4.647398 5.326211 14 H 2.137844 3.431666 3.893991 3.523995 2.197942 15 H 3.431668 2.137844 1.101898 2.197941 3.523998 16 H 3.311508 3.776479 3.315766 2.175308 1.123166 17 H 3.093215 3.578607 3.270651 2.163459 1.127389 18 H 3.776513 3.311494 2.148106 1.123166 2.175299 19 H 3.578438 3.093148 2.104446 1.127384 2.163454 20 H 2.187278 1.101232 2.142945 3.493455 3.995624 21 H 1.101232 2.187275 3.392005 3.995587 3.493460 22 H 3.309815 3.868821 3.767543 3.350842 2.646115 23 H 3.868600 3.308960 2.534208 2.646507 3.351540 6 7 8 9 10 6 C 0.000000 7 C 3.975424 0.000000 8 C 3.236031 1.494472 0.000000 9 C 2.585635 2.304338 1.352735 0.000000 10 C 3.072198 2.274316 2.304342 1.494464 0.000000 11 O 3.895552 1.409737 2.353999 2.353991 1.409735 12 O 3.529643 3.406005 3.506466 2.505452 1.217784 13 O 4.990948 1.217784 2.505476 3.506469 3.405995 14 H 1.101897 4.667536 3.937071 2.959560 3.232936 15 H 3.893991 3.233829 2.959350 3.936887 4.668188 16 H 2.148145 4.589667 3.260683 2.746959 3.984511 17 H 2.104450 5.455857 4.381369 4.020506 4.966820 18 H 3.315818 3.985588 2.747560 3.260313 4.589588 19 H 3.270535 4.967515 4.020830 4.381069 5.455760 20 H 3.392008 3.027807 3.480581 3.931743 3.845849 21 H 2.142949 3.844912 3.931579 3.481238 3.028407 22 H 2.534911 3.383236 2.225534 1.094075 2.265258 23 H 3.767925 2.265335 1.094142 2.225594 3.383308 11 12 13 14 15 11 O 0.000000 12 O 2.242524 0.000000 13 O 2.242508 4.448739 0.000000 14 H 4.316996 3.327280 5.765468 0.000000 15 H 4.318175 5.766290 3.328495 4.983554 0.000000 16 H 4.910826 4.634696 5.624043 2.484638 4.187163 17 H 5.746342 5.517615 6.357193 2.559432 4.208496 18 H 4.911434 5.623712 4.636242 4.187249 2.484553 19 H 5.746745 6.356936 5.518650 4.208386 2.559485 20 H 3.335638 4.615924 3.210477 4.308694 2.501125 21 H 3.335071 3.211748 4.614362 2.501121 4.308708 22 H 3.381944 2.921339 4.570205 2.638096 4.559744 23 H 3.382025 4.570264 2.921432 4.560356 2.636944 16 17 18 19 20 16 H 0.000000 17 H 1.796471 0.000000 18 H 2.279393 2.886455 0.000000 19 H 2.886526 2.239396 1.796501 0.000000 20 H 4.861858 4.638988 4.243553 3.998480 0.000000 21 H 4.243587 3.998513 4.861916 4.638779 2.469982 22 H 2.105206 3.630757 3.280132 4.404384 4.735457 23 H 3.281214 4.405092 2.106093 3.631121 3.944601 21 22 23 21 H 0.000000 22 H 3.945894 0.000000 23 H 4.735178 2.776642 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2212829 0.8164386 0.6301943 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.9621758059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000433 -0.000001 0.000141 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.744692278478E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 -0.000449196 -0.001161555 0.001196522 2 6 -0.000447764 0.001166348 0.001204119 3 6 0.006873997 -0.001814588 0.002913708 4 6 0.002163249 0.000050634 0.001123520 5 6 0.002169061 -0.000051981 0.001130150 6 6 0.006868766 0.001809923 0.002914749 7 6 -0.002744415 0.000255761 -0.002013330 8 6 -0.003699374 -0.004158020 -0.006253592 9 6 -0.003730597 0.004129405 -0.006246291 10 6 -0.002746717 -0.000255687 -0.002016369 11 8 -0.000855666 0.000000659 0.001816311 12 8 -0.000435470 0.000269653 0.000911021 13 8 -0.000434041 -0.000269360 0.000905475 14 1 0.000770158 0.000011498 0.000551396 15 1 0.000770369 -0.000011499 0.000552036 16 1 -0.000247295 -0.000024123 0.000089393 17 1 0.000387486 0.000044837 -0.000289604 18 1 -0.000248797 0.000024668 0.000087734 19 1 0.000388977 -0.000046215 -0.000291418 20 1 -0.000136004 0.000063294 -0.000105817 21 1 -0.000135995 -0.000063399 -0.000107206 22 1 -0.002026650 -0.001920223 0.000954893 23 1 -0.002054083 0.001949969 0.000972602 ------------------------------------------------------------------- Cartesian Forces: Max 0.006873997 RMS 0.002172483 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 = 0.000033320 at pt 25 Maximum DWI gradient std dev = 0.253004543 at pt 29 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 3.09193 # 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 0.929858 0.721647 1.410375 2 6 0 0.930093 -0.723221 1.409662 3 6 0 1.562179 -1.402106 0.430423 4 6 0 2.514028 -0.760756 -0.510021 5 6 0 2.513674 0.761643 -0.509353 6 6 0 1.561619 1.401710 0.431755 7 6 0 -1.438745 -1.136863 -0.283598 8 6 0 -0.351340 -0.677948 -1.199898 9 6 0 -0.351238 0.678051 -1.199853 10 6 0 -1.438552 1.137129 -0.283560 11 8 0 -2.085378 0.000180 0.242342 12 8 0 -1.866421 2.224802 0.058735 13 8 0 -1.866772 -2.224462 0.058726 14 1 0 1.468880 2.496119 0.344338 15 1 0 1.469896 -2.496470 0.341968 16 1 0 2.333196 1.139115 -1.552411 17 1 0 3.544124 1.120861 -0.224124 18 1 0 2.333735 -1.137374 -1.553430 19 1 0 3.544630 -1.119757 -0.225049 20 1 0 0.324635 -1.235449 2.174479 21 1 0 0.324280 1.232914 2.175743 22 1 0 0.241841 1.381539 -1.774904 23 1 0 0.241341 -1.381333 -1.775165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444869 0.000000 3 C 2.422904 1.348824 0.000000 4 C 2.897418 2.489063 1.483840 0.000000 5 C 2.489062 2.897442 2.543685 1.522399 0.000000 6 C 1.348816 2.422903 2.803816 2.543675 1.483839 7 C 3.454545 2.941024 3.096082 3.977076 4.390548 8 C 3.227051 2.907563 2.616086 2.948409 3.279875 9 C 2.907989 3.227219 3.262823 3.279601 2.948135 10 C 2.941327 3.455197 3.995231 4.390460 3.976438 11 O 3.313074 3.313459 3.912346 4.722246 4.721880 12 O 3.450446 4.282095 5.004788 5.331544 4.652826 13 O 4.281080 3.449812 3.545720 4.653741 5.331776 14 H 2.139096 3.433564 3.900292 3.525549 2.197451 15 H 3.433572 2.139105 1.101805 2.197453 3.525553 16 H 3.304805 3.769730 3.314196 2.174577 1.123844 17 H 3.108914 3.592082 3.274432 2.164097 1.127927 18 H 3.769744 3.304791 2.145007 1.123855 2.174567 19 H 3.591993 3.108910 2.107007 1.127933 2.164109 20 H 2.186407 1.101772 2.144999 3.496471 3.997902 21 H 1.101774 2.186403 3.394388 3.997879 3.496467 22 H 3.324880 3.878810 3.788857 3.369301 2.673409 23 H 3.878692 3.324247 2.570927 2.674101 3.370182 6 7 8 9 10 6 C 0.000000 7 C 3.994780 0.000000 8 C 3.262925 1.494209 0.000000 9 C 2.616267 2.305669 1.355999 0.000000 10 C 3.095594 2.273992 2.305691 1.494188 0.000000 11 O 3.911618 1.409827 2.355165 2.355139 1.409827 12 O 3.545149 3.406008 3.507932 2.504448 1.217895 13 O 5.004212 1.217893 2.504471 3.507912 3.405999 14 H 1.101805 4.695439 3.971469 3.000455 3.270209 15 H 3.900293 3.271095 3.000213 3.971313 4.696105 16 H 2.145041 4.584485 3.260784 2.746463 3.979455 17 H 2.106983 5.470817 4.400282 4.040046 4.983056 18 H 3.314222 3.980462 2.746941 3.260347 4.584330 19 H 3.274373 4.983748 4.040310 4.400016 5.470746 20 H 3.394381 3.026776 3.486283 3.937563 3.844465 21 H 2.144993 3.843495 3.937360 3.486954 3.027361 22 H 2.571297 3.375013 2.219005 1.085044 2.259992 23 H 3.789322 2.259918 1.084875 2.218828 3.374845 11 12 13 14 15 11 O 0.000000 12 O 2.242899 0.000000 13 O 2.242885 4.449264 0.000000 14 H 4.344292 3.358484 5.787230 0.000000 15 H 4.345476 5.788061 3.359698 4.992590 0.000000 16 H 4.903275 4.627233 5.616862 2.487199 4.189443 17 H 5.758889 5.529257 6.367808 2.553648 4.208084 18 H 4.903813 5.616459 4.628721 4.189483 2.487146 19 H 5.759314 6.367580 5.530295 4.208028 2.553697 20 H 3.326875 4.609820 3.202627 4.310837 2.501978 21 H 3.326277 3.203862 4.608244 2.501968 4.310855 22 H 3.375409 2.918577 4.561983 2.690558 4.585654 23 H 3.375283 4.561804 2.918589 4.586261 2.689821 16 17 18 19 20 16 H 0.000000 17 H 1.797505 0.000000 18 H 2.276489 2.886472 0.000000 19 H 2.886514 2.240619 1.797546 0.000000 20 H 4.854130 4.655169 4.235966 4.017398 0.000000 21 H 4.235997 4.017376 4.854164 4.655053 2.468363 22 H 2.117083 3.657587 3.281767 4.423454 4.738471 23 H 3.283007 4.424373 2.118206 3.658279 3.953215 21 22 23 21 H 0.000000 22 H 3.954301 0.000000 23 H 4.738232 2.762872 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2183517 0.8116809 0.6277868 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.4447815516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000245 0.000002 0.000036 Rot= 1.000000 -0.000001 -0.000079 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.756431491372E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 0.000990144 0.001529164 -0.001218195 2 6 0.000999276 -0.001530137 -0.001225406 3 6 0.004694618 0.000266278 0.005132265 4 6 0.002289931 -0.000151598 0.000882829 5 6 0.002297712 0.000146599 0.000895423 6 6 0.004694768 -0.000264694 0.005121534 7 6 -0.002285764 -0.000127284 -0.001035703 8 6 -0.007229481 0.004321533 -0.003279607 9 6 -0.007149203 -0.004234530 -0.003322220 10 6 -0.002289696 0.000129991 -0.001037163 11 8 -0.000701378 -0.000000202 0.001027327 12 8 -0.000622812 -0.000019483 0.000693143 13 8 -0.000623496 0.000015151 0.000690855 14 1 0.000543772 -0.000099369 0.000388532 15 1 0.000542782 0.000099999 0.000388043 16 1 -0.000085196 -0.000086183 0.000298540 17 1 -0.000088115 -0.000060468 -0.000289523 18 1 -0.000086235 0.000087516 0.000302955 19 1 -0.000094163 0.000061556 -0.000291670 20 1 0.000275897 0.000108752 -0.000334998 21 1 0.000276014 -0.000108852 -0.000336187 22 1 0.001786813 0.002266048 -0.001699695 23 1 0.001863813 -0.002349788 -0.001751077 ------------------------------------------------------------------- Cartesian Forces: Max 0.007229481 RMS 0.002157854 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 = 0.000035797 at pt 24 Maximum DWI gradient std dev = 0.303345090 at pt 28 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.34978 # 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 0.932375 0.722699 1.409848 2 6 0 0.932623 -0.724272 1.409140 3 6 0 1.574729 -1.402810 0.440056 4 6 0 2.519388 -0.760749 -0.506981 5 6 0 2.519052 0.761630 -0.506304 6 6 0 1.574141 1.402405 0.441345 7 6 0 -1.444801 -1.136821 -0.286940 8 6 0 -0.365734 -0.676101 -1.213371 9 6 0 -0.365562 0.676249 -1.213295 10 6 0 -1.444608 1.137092 -0.286884 11 8 0 -2.087045 0.000181 0.244638 12 8 0 -1.867594 2.224998 0.060206 13 8 0 -1.867941 -2.224659 0.060185 14 1 0 1.489358 2.497785 0.358601 15 1 0 1.490369 -2.498138 0.356251 16 1 0 2.329413 1.138391 -1.547721 17 1 0 3.551265 1.121271 -0.230581 18 1 0 2.329930 -1.136655 -1.548735 19 1 0 3.551740 -1.120176 -0.231528 20 1 0 0.327596 -1.235853 2.172995 21 1 0 0.327234 1.233325 2.174245 22 1 0 0.241653 1.387678 -1.778446 23 1 0 0.241793 -1.387839 -1.778341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446971 0.000000 3 C 2.422995 1.346045 0.000000 4 C 2.897147 2.488106 1.483746 0.000000 5 C 2.488111 2.897168 2.544041 1.522379 0.000000 6 C 1.346055 2.423000 2.805216 2.544022 1.483741 7 C 3.462350 2.949411 3.117184 3.988063 4.400496 8 C 3.243918 2.926707 2.650909 2.971545 3.299848 9 C 2.927059 3.244057 3.289496 3.299512 2.971216 10 C 2.949689 3.463004 4.011975 4.400398 3.987445 11 O 3.316119 3.316518 3.926214 4.728971 4.728620 12 O 3.452283 4.284744 5.015462 5.336852 4.658867 13 O 4.283722 3.451666 3.559735 4.659760 5.337090 14 H 2.136886 3.434419 3.902380 3.525371 2.196034 15 H 3.434417 2.136881 1.101764 2.196035 3.525376 16 H 3.297231 3.763451 3.313383 2.173928 1.123593 17 H 3.115838 3.598888 3.275276 2.164062 1.127310 18 H 3.763452 3.297204 2.143935 1.123590 2.173917 19 H 3.598803 3.115815 2.107008 1.127304 2.164057 20 H 2.187254 1.100567 2.141563 3.494560 3.996381 21 H 1.100562 2.187251 3.393061 3.996353 3.494553 22 H 3.329342 3.885676 3.806004 3.379414 2.682691 23 H 3.885334 3.328303 2.588093 2.682730 3.379970 6 7 8 9 10 6 C 0.000000 7 C 4.011493 0.000000 8 C 3.289588 1.494966 0.000000 9 C 2.650959 2.304368 1.352350 0.000000 10 C 3.116657 2.273913 2.304348 1.494977 0.000000 11 O 3.925457 1.409902 2.355007 2.355024 1.409897 12 O 3.559138 3.406037 3.506274 2.505300 1.217755 13 O 5.014859 1.217758 2.505315 3.506303 3.406030 14 H 1.101768 4.715545 3.998251 3.038022 3.297922 15 H 3.902371 3.298803 3.037869 3.998085 4.716207 16 H 2.143950 4.583759 3.266189 2.754688 3.979064 17 H 2.107021 5.482957 4.420328 4.062672 4.996214 18 H 3.313376 3.980040 2.755209 3.265703 4.583593 19 H 3.275221 4.996876 4.062982 4.419985 5.482866 20 H 3.393066 3.033558 3.501643 3.950134 3.850010 21 H 2.141567 3.849042 3.949943 3.502246 3.034112 22 H 2.589057 3.382575 2.224278 1.092812 2.265177 23 H 3.806260 2.265367 1.093092 2.224548 3.382849 11 12 13 14 15 11 O 0.000000 12 O 2.243208 0.000000 13 O 2.243199 4.449657 0.000000 14 H 4.363676 3.381209 5.801895 0.000000 15 H 4.364853 5.802721 3.382409 4.995924 0.000000 16 H 4.900324 4.623961 5.613666 2.487511 4.189683 17 H 5.768293 5.537761 6.375545 2.548212 4.206160 18 H 4.900841 5.613253 4.625418 4.189708 2.487462 19 H 5.768694 6.375302 5.538765 4.206105 2.548237 20 H 3.328187 4.610881 3.203449 4.310658 2.499193 21 H 3.327577 3.204660 4.609305 2.499191 4.310661 22 H 3.382433 2.920731 4.569456 2.712209 4.606060 23 H 3.382681 4.569722 2.920860 4.606627 2.710754 16 17 18 19 20 16 H 0.000000 17 H 1.796684 0.000000 18 H 2.275046 2.885727 0.000000 19 H 2.885754 2.241447 1.796699 0.000000 20 H 4.846446 4.661035 4.227346 4.023707 0.000000 21 H 4.227383 4.023694 4.846460 4.660917 2.469179 22 H 2.115212 3.663385 3.284193 4.431588 4.743858 23 H 3.285297 4.432132 2.115686 3.663335 3.955188 21 22 23 21 H 0.000000 22 H 3.956629 0.000000 23 H 4.743493 2.775517 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2156092 0.8068057 0.6254318 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.9396752339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000441 -0.000003 0.000033 Rot= 1.000000 0.000002 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.767691374631E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 0.000525438 -0.000894760 0.000365417 2 6 0.000522916 0.000900322 0.000380190 3 6 0.005333787 -0.000941417 0.002706844 4 6 0.002180568 0.000061247 0.000965960 5 6 0.002182760 -0.000063215 0.000963224 6 6 0.005332498 0.000940462 0.002720350 7 6 -0.002395083 0.000099720 -0.001573005 8 6 -0.003328997 -0.002547962 -0.004899055 9 6 -0.003466418 0.002414751 -0.004846917 10 6 -0.002390835 -0.000100925 -0.001575761 11 8 -0.000721739 0.000000063 0.001053243 12 8 -0.000585931 -0.000016550 0.000679802 13 8 -0.000582178 0.000022327 0.000673857 14 1 0.000565382 0.000056958 0.000420055 15 1 0.000567620 -0.000059770 0.000421925 16 1 -0.000156460 -0.000004941 0.000086839 17 1 0.000226593 0.000005130 -0.000182361 18 1 -0.000158248 0.000004061 0.000083800 19 1 0.000230386 -0.000006112 -0.000184210 20 1 -0.000344392 -0.000119326 0.000238536 21 1 -0.000346789 0.000120196 0.000239695 22 1 -0.001535084 -0.001381739 0.000591988 23 1 -0.001655793 0.001511480 0.000669584 ------------------------------------------------------------------- Cartesian Forces: Max 0.005333787 RMS 0.001708866 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 = 0.000021080 at pt 33 Maximum DWI gradient std dev = 0.222134206 at pt 29 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25833 NET REACTION COORDINATE UP TO THIS POINT = 3.60812 # 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 0.934208 0.722536 1.410097 2 6 0 0.934461 -0.724103 1.409388 3 6 0 1.588951 -1.404338 0.449044 4 6 0 2.525887 -0.760717 -0.504310 5 6 0 2.525561 0.761594 -0.503614 6 6 0 1.588431 1.403952 0.450423 7 6 0 -1.451400 -1.136693 -0.290856 8 6 0 -0.377828 -0.676755 -1.223844 9 6 0 -0.377809 0.676828 -1.223859 10 6 0 -1.451214 1.136962 -0.290849 11 8 0 -2.088903 0.000178 0.246500 12 8 0 -1.869331 2.225011 0.061580 13 8 0 -1.869681 -2.224673 0.061561 14 1 0 1.512530 2.500448 0.374968 15 1 0 1.513558 -2.500811 0.372601 16 1 0 2.324225 1.137823 -1.543440 17 1 0 3.560405 1.121463 -0.238582 18 1 0 2.324677 -1.136068 -1.544486 19 1 0 3.560877 -1.120390 -0.239593 20 1 0 0.322529 -1.234856 2.170363 21 1 0 0.322104 1.232320 2.171598 22 1 0 0.225583 1.383522 -1.789458 23 1 0 0.224574 -1.383038 -1.790007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446639 0.000000 3 C 2.424027 1.346603 0.000000 4 C 2.898006 2.489220 1.483570 0.000000 5 C 2.489221 2.898012 2.544810 1.522312 0.000000 6 C 1.346592 2.424027 2.808290 2.544824 1.483584 7 C 3.470028 2.958613 3.140513 4.000716 4.411913 8 C 3.258389 2.942491 2.682564 2.992714 3.319224 9 C 2.942991 3.258627 3.316323 3.318996 2.992573 10 C 2.958919 3.470708 4.030912 4.411812 4.000114 11 O 3.318879 3.319280 3.942119 4.736979 4.736634 12 O 3.454816 4.286619 5.028122 5.343476 4.666487 13 O 4.285602 3.454208 3.575644 4.667375 5.343722 14 H 2.137034 3.435391 3.906236 3.526361 2.195849 15 H 3.435405 2.137047 1.101717 2.195839 3.526356 16 H 3.290591 3.757314 3.312582 2.173687 1.123976 17 H 3.126371 3.607977 3.277061 2.164126 1.127231 18 H 3.757310 3.290561 2.141827 1.123984 2.173682 19 H 3.607942 3.126379 2.107923 1.127228 2.164128 20 H 2.187131 1.102004 2.143709 3.497637 3.998664 21 H 1.102014 2.187130 3.394711 3.998667 3.497651 22 H 3.343082 3.895793 3.826464 3.397170 2.707414 23 H 3.895855 3.342793 2.622085 2.708569 3.398352 6 7 8 9 10 6 C 0.000000 7 C 4.030502 0.000000 8 C 3.316426 1.494846 0.000000 9 C 2.682914 2.304767 1.353583 0.000000 10 C 3.140098 2.273655 2.304823 1.494801 0.000000 11 O 3.941440 1.409837 2.355404 2.355346 1.409847 12 O 3.575116 3.405867 3.506728 2.504767 1.217734 13 O 5.027591 1.217726 2.504784 3.506665 3.405863 14 H 1.101707 4.738881 4.027936 3.074933 3.329592 15 H 3.906255 3.330460 3.074598 4.027821 4.739560 16 H 2.141893 4.582328 3.270462 2.759644 3.977804 17 H 2.107892 5.497289 4.440046 4.083870 5.011916 18 H 3.312615 3.978736 2.759948 3.269989 4.582099 19 H 3.277036 5.012565 4.083988 4.439822 5.497211 20 H 3.394703 3.035467 3.510358 3.957998 3.850877 21 H 2.143709 3.849834 3.957714 3.511065 3.036017 22 H 2.621991 3.377804 2.220082 1.087842 2.262359 23 H 3.827133 2.262084 1.087319 2.219558 3.377298 11 12 13 14 15 11 O 0.000000 12 O 2.243276 0.000000 13 O 2.243262 4.449684 0.000000 14 H 4.386134 3.407500 5.819307 0.000000 15 H 4.387320 5.820142 3.408710 5.001259 0.000000 16 H 4.896307 4.619954 5.609925 2.489154 4.191426 17 H 5.779902 5.548869 6.385338 2.543981 4.205234 18 H 4.896772 5.609457 4.621373 4.191436 2.489108 19 H 5.780310 6.385105 5.549874 4.205221 2.543985 20 H 3.322885 4.606723 3.198838 4.311849 2.500627 21 H 3.322219 3.200000 4.605104 2.500628 4.311870 22 H 3.378699 2.919436 4.564589 2.754722 4.628328 23 H 3.378287 4.564080 2.919342 4.628975 2.754591 16 17 18 19 20 16 H 0.000000 17 H 1.797516 0.000000 18 H 2.273892 2.885976 0.000000 19 H 2.885975 2.241853 1.797549 0.000000 20 H 4.840323 4.673232 4.221192 4.038303 0.000000 21 H 4.221247 4.038298 4.840336 4.673194 2.467177 22 H 2.127250 3.687131 3.288547 4.449252 4.748208 23 H 3.289996 4.450530 2.128781 3.688318 3.964352 21 22 23 21 H 0.000000 22 H 3.965116 0.000000 23 H 4.748045 2.766560 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2130097 0.8016122 0.6228260 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.4129961958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000281 0.000005 0.000095 Rot= 1.000000 -0.000004 -0.000038 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.777712947408E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 0.000746156 0.000515412 -0.000025216 2 6 0.000754064 -0.000516155 -0.000041251 3 6 0.003974533 -0.000028132 0.003331090 4 6 0.002067190 -0.000049667 0.000998988 5 6 0.002079839 0.000054198 0.001019859 6 6 0.003971803 0.000018039 0.003304019 7 6 -0.002042996 -0.000093883 -0.000987845 8 6 -0.005390813 0.001943877 -0.003097691 9 6 -0.005127276 -0.001683541 -0.003204071 10 6 -0.002057637 0.000099618 -0.000985148 11 8 -0.000832960 0.000001209 0.000676725 12 8 -0.000745456 -0.000059142 0.000544499 13 8 -0.000751776 0.000043718 0.000548452 14 1 0.000540797 0.000029585 0.000376131 15 1 0.000535659 -0.000022460 0.000372847 16 1 -0.000080790 -0.000054559 0.000209312 17 1 0.000189542 0.000007648 -0.000220288 18 1 -0.000081961 0.000056500 0.000210187 19 1 0.000186844 -0.000008850 -0.000219621 20 1 0.000371718 0.000171115 -0.000416700 21 1 0.000375517 -0.000173215 -0.000421431 22 1 0.000541279 0.000942287 -0.000912398 23 1 0.000776725 -0.001193602 -0.001060448 ------------------------------------------------------------------- Cartesian Forces: Max 0.005390813 RMS 0.001560160 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 = 0.000008384 at pt 22 Maximum DWI gradient std dev = 0.189935428 at pt 29 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25858 NET REACTION COORDINATE UP TO THIS POINT = 3.86670 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.937183 0.722872 1.410397 2 6 0 0.937444 -0.724430 1.409715 3 6 0 1.601502 -1.404997 0.457824 4 6 0 2.532200 -0.760694 -0.500845 5 6 0 2.531892 0.761569 -0.500140 6 6 0 1.600828 1.404555 0.459001 7 6 0 -1.457812 -1.136682 -0.294413 8 6 0 -0.391878 -0.675873 -1.236441 9 6 0 -0.391586 0.676090 -1.236306 10 6 0 -1.457623 1.136962 -0.294319 11 8 0 -2.090971 0.000184 0.248238 12 8 0 -1.871090 2.225094 0.062955 13 8 0 -1.871431 -2.224756 0.062914 14 1 0 1.533331 2.502181 0.389470 15 1 0 1.534337 -2.502546 0.387178 16 1 0 2.320742 1.136821 -1.538509 17 1 0 3.568989 1.122201 -0.245170 18 1 0 2.321140 -1.135059 -1.539558 19 1 0 3.569471 -1.121141 -0.246260 20 1 0 0.326472 -1.235383 2.169221 21 1 0 0.326112 1.232892 2.170420 22 1 0 0.217172 1.385507 -1.798219 23 1 0 0.218400 -1.386262 -1.797443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447302 0.000000 3 C 2.424157 1.345452 0.000000 4 C 2.897912 2.488936 1.483365 0.000000 5 C 2.488925 2.897931 2.545060 1.522264 0.000000 6 C 1.345462 2.424151 2.809552 2.545007 1.483329 7 C 3.478552 2.968376 3.161844 4.013001 4.423056 8 C 3.275461 2.961688 2.715828 3.016376 3.340182 9 C 2.961900 3.275546 3.342663 3.339726 3.015953 10 C 2.968606 3.479203 4.047903 4.422944 4.012420 11 O 3.323042 3.323461 3.956364 4.744868 4.744539 12 O 3.458130 4.289676 5.039085 5.349931 4.673889 13 O 4.288652 3.457547 3.590157 4.674748 5.350180 14 H 2.136264 3.436131 3.908370 3.526578 2.195054 15 H 3.436116 2.136249 1.101870 2.195077 3.526599 16 H 3.283540 3.750973 3.311116 2.173022 1.124103 17 H 3.134767 3.615760 3.279014 2.164624 1.127224 18 H 3.750930 3.283511 2.140159 1.124108 2.173017 19 H 3.615776 3.134837 2.109316 1.127239 2.164630 20 H 2.187132 1.100549 2.140875 3.495685 3.997147 21 H 1.100529 2.187123 3.393827 3.997107 3.495641 22 H 3.354507 3.906593 3.846169 3.413021 2.726213 23 H 3.905807 3.352747 2.645667 2.725100 3.412978 6 7 8 9 10 6 C 0.000000 7 C 4.047320 0.000000 8 C 3.342691 1.495318 0.000000 9 C 2.715592 2.304375 1.351963 0.000000 10 C 3.161205 2.273644 2.304295 1.495386 0.000000 11 O 3.955510 1.409903 2.355471 2.355553 1.409880 12 O 3.589477 3.405885 3.506011 2.505280 1.217634 13 O 5.038389 1.217649 2.505282 3.506112 3.405877 14 H 1.101895 4.759828 4.055865 3.111762 3.358154 15 H 3.908327 3.359034 3.111781 4.055688 4.760492 16 H 2.140095 4.581928 3.276494 2.767729 3.977946 17 H 2.109322 5.511235 4.461407 4.107008 5.026874 18 H 3.311000 3.978802 2.768248 3.275836 4.581675 19 H 3.279038 5.027538 4.107433 4.460964 5.511172 20 H 3.393833 3.043502 3.525282 3.970762 3.857466 21 H 2.140869 3.856511 3.970592 3.525749 3.043987 22 H 2.647623 3.380598 2.221672 1.090690 2.264603 23 H 3.845946 2.265188 1.091702 2.222668 3.381581 11 12 13 14 15 11 O 0.000000 12 O 2.243413 0.000000 13 O 2.243413 4.449850 0.000000 14 H 4.406302 3.431249 5.834636 0.000000 15 H 4.407474 5.835464 3.432430 5.004728 0.000000 16 H 4.893631 4.617411 5.607056 2.490246 4.191861 17 H 5.791159 5.559296 6.394936 2.539885 4.204576 18 H 4.894049 5.606556 4.618767 4.191814 2.490260 19 H 5.791590 6.394733 5.560303 4.204579 2.539940 20 H 3.325783 4.608745 3.200963 4.312007 2.498063 21 H 3.325154 3.202120 4.607181 2.498050 4.311990 22 H 3.381513 2.920567 4.567284 2.786614 4.650575 23 H 3.382343 4.568254 2.920855 4.650980 2.783946 16 17 18 19 20 16 H 0.000000 17 H 1.797515 0.000000 18 H 2.271880 2.885790 0.000000 19 H 2.885763 2.243342 1.797538 0.000000 20 H 4.832362 4.679893 4.212339 4.045324 0.000000 21 H 4.212355 4.045192 4.832314 4.679871 2.468275 22 H 2.134081 3.703508 3.293454 4.464278 4.756216 23 H 3.294364 4.464122 2.133336 3.702180 3.971003 21 22 23 21 H 0.000000 22 H 3.973067 0.000000 23 H 4.755577 2.771769 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2103436 0.7964238 0.6202780 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.8799007567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000361 -0.000011 0.000013 Rot= 1.000000 0.000007 -0.000041 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.786902367256E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 0.001111818 -0.000310654 0.000133493 2 6 0.001112714 0.000309304 0.000160558 3 6 0.004088510 -0.000508913 0.002338675 4 6 0.002108890 -0.000022278 0.000859881 5 6 0.002095523 0.000001859 0.000834820 6 6 0.004098550 0.000537889 0.002386645 7 6 -0.001992042 0.000056730 -0.001217109 8 6 -0.003208351 -0.001225431 -0.003732292 9 6 -0.003711848 0.000737527 -0.003540459 10 6 -0.001965782 -0.000067738 -0.001229519 11 8 -0.000807050 -0.000003388 0.000570838 12 8 -0.000755967 -0.000043858 0.000500172 13 8 -0.000743147 0.000071538 0.000486175 14 1 0.000506097 -0.000051615 0.000371777 15 1 0.000516674 0.000035823 0.000378665 16 1 -0.000070066 -0.000033535 0.000162664 17 1 0.000075545 -0.000026324 -0.000148797 18 1 -0.000069696 0.000032581 0.000168591 19 1 0.000069113 0.000030282 -0.000155299 20 1 -0.000331146 -0.000132434 0.000270179 21 1 -0.000339537 0.000137061 0.000277668 22 1 -0.000671679 -0.000384489 -0.000078099 23 1 -0.001117122 0.000860063 0.000200773 ------------------------------------------------------------------- Cartesian Forces: Max 0.004098550 RMS 0.001363081 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 = 0.000004392 at pt 23 Maximum DWI gradient std dev = 0.136734537 at pt 58 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25864 NET REACTION COORDINATE UP TO THIS POINT = 4.12534 # 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 0.940726 0.722953 1.411160 2 6 0 0.941001 -0.724530 1.410422 3 6 0 1.614670 -1.405898 0.466177 4 6 0 2.539065 -0.760682 -0.497810 5 6 0 2.538771 0.761550 -0.497089 6 6 0 1.614368 1.405590 0.467814 7 6 0 -1.464431 -1.136614 -0.298019 8 6 0 -0.404568 -0.676106 -1.247174 9 6 0 -0.404845 0.676047 -1.247364 10 6 0 -1.464261 1.136873 -0.298130 11 8 0 -2.093334 0.000170 0.249450 12 8 0 -1.873308 2.225003 0.064095 13 8 0 -1.873663 -2.224674 0.064096 14 1 0 1.555076 2.503937 0.404877 15 1 0 1.556101 -2.504298 0.402403 16 1 0 2.317770 1.136286 -1.533613 17 1 0 3.577376 1.122423 -0.250985 18 1 0 2.318217 -1.134521 -1.534668 19 1 0 3.577721 -1.121387 -0.251955 20 1 0 0.323536 -1.234477 2.167464 21 1 0 0.322967 1.231881 2.168710 22 1 0 0.204135 1.384498 -1.808682 23 1 0 0.200694 -1.382676 -1.810706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447484 0.000000 3 C 2.424707 1.345248 0.000000 4 C 2.898280 2.489270 1.483267 0.000000 5 C 2.489308 2.898258 2.545521 1.522232 0.000000 6 C 1.345246 2.424736 2.811489 2.545629 1.483357 7 C 3.487702 2.979042 3.183924 4.026068 4.434893 8 C 3.291492 2.979214 2.746905 3.038696 3.360465 9 C 2.980019 3.291921 3.368851 3.360451 3.038930 10 C 2.979423 3.488446 4.065669 4.434772 4.025508 11 O 3.328289 3.328699 3.971560 4.753569 4.753253 12 O 3.462589 4.293329 5.050852 5.357153 4.682207 13 O 4.292304 3.461988 3.605624 4.683074 5.357428 14 H 2.135868 3.436744 3.910770 3.527154 2.194792 15 H 3.436776 2.135890 1.101807 2.194720 3.527107 16 H 3.277008 3.745059 3.310017 2.172636 1.124122 17 H 3.142329 3.622428 3.280083 2.164508 1.126720 18 H 3.745077 3.276946 2.138225 1.124102 2.172625 19 H 3.622332 3.142179 2.109557 1.126658 2.164476 20 H 2.187339 1.102008 2.142612 3.498104 3.998904 21 H 1.102050 2.187352 3.394848 3.998965 3.498211 22 H 3.368619 3.918367 3.866640 3.431047 2.749339 23 H 3.919406 3.369996 2.680310 2.752917 3.433641 6 7 8 9 10 6 C 0.000000 7 C 4.065502 0.000000 8 C 3.369086 1.495417 0.000000 9 C 2.747961 2.304283 1.352153 0.000000 10 C 3.183839 2.273487 2.304457 1.495248 0.000000 11 O 3.971139 1.409794 2.355666 2.355474 1.409848 12 O 3.605317 3.405698 3.506145 2.505109 1.217602 13 O 5.050561 1.217569 2.505142 3.505929 3.405704 14 H 1.101746 4.781746 4.084379 3.148392 3.388138 15 H 3.910869 3.388918 3.147636 4.084315 4.782411 16 H 2.138459 4.582337 3.282976 2.776038 3.978715 17 H 2.109563 5.524969 4.481403 4.129177 5.041878 18 H 3.310212 3.979665 2.776033 3.282647 4.582073 19 H 3.280005 5.042386 4.128845 4.481344 5.524803 20 H 3.394850 3.047132 3.535769 3.980162 3.859880 21 H 2.142647 3.858667 3.979696 3.536696 3.047705 22 H 2.677991 3.379678 2.220788 1.089879 2.264205 23 H 3.868404 2.263053 1.087728 2.218642 3.377585 11 12 13 14 15 11 O 0.000000 12 O 2.243357 0.000000 13 O 2.243333 4.449678 0.000000 14 H 4.427630 3.456552 5.850825 0.000000 15 H 4.428784 5.851631 3.457734 5.008235 0.000000 16 H 4.891616 4.615529 5.605073 2.491970 4.193107 17 H 5.802313 5.570001 6.404386 2.535436 4.203043 18 H 4.892074 5.604581 4.616962 4.193161 2.491857 19 H 5.802600 6.404056 5.570882 4.203034 2.535266 20 H 3.323310 4.606331 3.198801 4.312672 2.499420 21 H 3.322526 3.199894 4.604602 2.499465 4.312713 22 H 3.380922 2.920532 4.566253 2.824541 4.673269 23 H 3.379211 4.564176 2.920069 4.674282 2.827192 16 17 18 19 20 16 H 0.000000 17 H 1.797758 0.000000 18 H 2.270808 2.885675 0.000000 19 H 2.885691 2.243810 1.797742 0.000000 20 H 4.826536 4.689493 4.206486 4.056612 0.000000 21 H 4.206610 4.056857 4.826581 4.689447 2.466358 22 H 2.145862 3.724763 3.299983 4.481512 4.762669 23 H 3.302114 4.484442 2.149809 3.728577 3.982824 21 22 23 21 H 0.000000 22 H 3.982092 0.000000 23 H 4.763046 2.767177 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2078429 0.7910258 0.6175705 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.3410286631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000262 0.000024 0.000069 Rot= 1.000000 -0.000016 -0.000024 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.795354825335E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 0.000686819 0.000192516 0.000534425 2 6 0.000672344 -0.000170191 0.000497656 3 6 0.003503002 -0.000270238 0.002429440 4 6 0.001794491 0.000043821 0.000974866 5 6 0.001838589 0.000010599 0.001039291 6 6 0.003470882 0.000180759 0.002332847 7 6 -0.001754309 -0.000016286 -0.000951315 8 6 -0.004694716 0.001231721 -0.002598326 9 6 -0.003609133 -0.000179558 -0.003012086 10 6 -0.001817254 0.000043497 -0.000919657 11 8 -0.000913344 0.000009205 0.000427324 12 8 -0.000823315 -0.000063853 0.000397722 13 8 -0.000849045 0.000001378 0.000423856 14 1 0.000466134 0.000021248 0.000317056 15 1 0.000441226 0.000015187 0.000301961 16 1 -0.000076678 -0.000009227 0.000102315 17 1 0.000312137 0.000038248 -0.000149440 18 1 -0.000082619 0.000010044 0.000077641 19 1 0.000340618 -0.000052023 -0.000136825 20 1 0.000402971 0.000177751 -0.000364858 21 1 0.000420355 -0.000187828 -0.000383391 22 1 -0.000344547 -0.000000796 -0.000370565 23 1 0.000615393 -0.001025975 -0.000969939 ------------------------------------------------------------------- Cartesian Forces: Max 0.004694716 RMS 0.001282327 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 = 0.000003042 at pt 29 Maximum DWI gradient std dev = 0.158213485 at pt 29 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25864 NET REACTION COORDINATE UP TO THIS POINT = 4.38398 # 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 0.944452 0.723070 1.412160 2 6 0 0.944693 -0.724571 1.411582 3 6 0 1.627587 -1.406707 0.474938 4 6 0 2.545841 -0.760648 -0.494282 5 6 0 2.545542 0.761527 -0.493549 6 6 0 1.626404 1.406062 0.475512 7 6 0 -1.470962 -1.136586 -0.301808 8 6 0 -0.418762 -0.675501 -1.259241 9 6 0 -0.417821 0.676026 -1.258739 10 6 0 -1.470755 1.136895 -0.301458 11 8 0 -2.095814 0.000205 0.250600 12 8 0 -1.875618 2.224990 0.065246 13 8 0 -1.875941 -2.224639 0.065132 14 1 0 1.575825 2.505382 0.419136 15 1 0 1.576848 -2.505793 0.417130 16 1 0 2.314430 1.135313 -1.528714 17 1 0 3.586613 1.123243 -0.257534 18 1 0 2.314548 -1.133491 -1.529836 19 1 0 3.587335 -1.122195 -0.259053 20 1 0 0.329009 -1.234891 2.167556 21 1 0 0.328876 1.232590 2.168623 22 1 0 0.187331 1.382633 -1.823099 23 1 0 0.193905 -1.386358 -1.819039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447641 0.000000 3 C 2.425079 1.344975 0.000000 4 C 2.898342 2.489437 1.483229 0.000000 5 C 2.489316 2.898401 2.545946 1.522175 0.000000 6 C 1.344934 2.424986 2.812769 2.545682 1.483010 7 C 3.497174 2.990125 3.205824 4.038946 4.446560 8 C 3.309189 2.999119 2.780213 3.062888 3.382075 9 C 2.998617 3.308887 3.395160 3.381083 3.061756 10 C 2.990144 3.497706 4.083188 4.446448 4.038372 11 O 3.333912 3.334346 3.986659 4.762217 4.761886 12 O 3.467381 4.297287 5.062560 5.364364 4.690483 13 O 4.296287 3.466858 3.621003 4.691308 5.364589 14 H 2.135735 3.437423 3.912829 3.527353 2.194169 15 H 3.437377 2.135722 1.101774 2.194345 3.527475 16 H 3.270401 3.739076 3.308811 2.172158 1.124587 17 H 3.151037 3.630442 3.282520 2.165248 1.127107 18 H 3.738893 3.270422 2.136744 1.124669 2.172174 19 H 3.630811 3.151617 2.111942 1.127279 2.165347 20 H 2.187007 1.100449 2.140276 3.496373 3.997521 21 H 1.100354 2.186965 3.394275 3.997373 3.496093 22 H 3.387500 3.934090 3.890466 3.452822 2.777523 23 H 3.931114 3.382094 2.705215 2.770939 3.449715 6 7 8 9 10 6 C 0.000000 7 C 4.082029 0.000000 8 C 3.394845 1.495460 0.000000 9 C 2.778387 2.304427 1.351528 0.000000 10 C 3.204454 2.273481 2.304087 1.495814 0.000000 11 O 3.985214 1.409925 2.355568 2.355950 1.409799 12 O 3.619823 3.405681 3.505644 2.505474 1.217512 13 O 5.061306 1.217585 2.505426 3.506081 3.405653 14 H 1.101926 4.802770 4.112584 3.183776 3.416674 15 H 3.912604 3.417711 3.184753 4.112325 4.803481 16 H 2.136259 4.582140 3.289681 2.783707 3.979169 17 H 2.111814 5.539661 4.503546 4.151855 5.057577 18 H 3.308215 3.979717 2.784593 3.288416 4.581712 19 H 3.282822 5.058498 4.153159 4.502693 5.539816 20 H 3.394242 3.057339 3.551762 3.993602 3.867887 21 H 2.140163 3.867226 3.993748 3.551638 3.057635 22 H 2.712027 3.377976 2.218378 1.088119 2.263853 23 H 3.887754 2.266309 1.092727 2.222965 3.382448 11 12 13 14 15 11 O 0.000000 12 O 2.243326 0.000000 13 O 2.243362 4.449629 0.000000 14 H 4.448062 3.480849 5.866268 0.000000 15 H 4.449293 5.867167 3.482054 5.011176 0.000000 16 H 4.889241 4.613524 5.602573 2.493341 4.193803 17 H 5.814584 5.581576 6.414976 2.532086 4.202883 18 H 4.889428 5.601889 4.614620 4.193518 2.493610 19 H 5.815300 6.415035 5.582818 4.203027 2.532513 20 H 3.328656 4.609865 3.203372 4.312906 2.497255 21 H 3.328169 3.204504 4.608506 2.497115 4.312849 22 H 3.379954 2.920817 4.564528 2.866374 4.697791 23 H 3.383604 4.568948 2.921827 4.697316 2.857643 16 17 18 19 20 16 H 0.000000 17 H 1.798470 0.000000 18 H 2.268803 2.886130 0.000000 19 H 2.885943 2.245439 1.798611 0.000000 20 H 4.818938 4.696151 4.198017 4.064212 0.000000 21 H 4.197878 4.063378 4.818695 4.696400 2.467480 22 H 2.161568 3.751452 3.307859 4.503380 4.774602 23 H 3.307528 4.499652 2.155158 3.744156 3.991758 21 22 23 21 H 0.000000 22 H 3.997048 0.000000 23 H 4.772688 2.769002 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2051887 0.7856209 0.6148808 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.7839817672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000383 -0.000052 0.000014 Rot= 1.000000 0.000035 -0.000058 -0.000011 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.803137107353E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 0.001512933 -0.000075497 -0.000033041 2 6 0.001583094 -0.000002700 0.000018805 3 6 0.003328901 -0.000058423 0.002050789 4 6 0.001989066 -0.000163729 0.000757667 5 6 0.001898490 0.000020507 0.000631723 6 6 0.003425629 0.000299871 0.002247286 7 6 -0.001772987 -0.000008815 -0.000926401 8 6 -0.002148397 -0.001337943 -0.003373170 9 6 -0.004464382 -0.000892764 -0.002507251 10 6 -0.001629336 -0.000053747 -0.001009149 11 8 -0.000849348 -0.000024037 0.000284020 12 8 -0.000852146 -0.000003839 0.000357920 13 8 -0.000795238 0.000141772 0.000295547 14 1 0.000370682 -0.000092180 0.000275437 15 1 0.000426709 0.000006617 0.000309695 16 1 0.000009083 -0.000062111 0.000214347 17 1 -0.000081382 -0.000047428 -0.000103459 18 1 0.000021409 0.000064813 0.000288554 19 1 -0.000174073 0.000084325 -0.000136812 20 1 -0.000345563 -0.000164303 0.000335390 21 1 -0.000385972 0.000187262 0.000377469 22 1 0.000483078 0.000857883 -0.000812280 23 1 -0.001550251 0.001324466 0.000456916 ------------------------------------------------------------------- Cartesian Forces: Max 0.004464382 RMS 0.001249324 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 = 0.000005694 at pt 22 Maximum DWI gradient std dev = 0.238606723 at pt 38 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25829 NET REACTION COORDINATE UP TO THIS POINT = 4.64226 # 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 0.949334 0.723199 1.413605 2 6 0 0.949713 -0.724884 1.412686 3 6 0 1.639230 -1.406869 0.481954 4 6 0 2.552627 -0.760658 -0.491133 5 6 0 2.552396 0.761493 -0.490424 6 6 0 1.639998 1.406992 0.484811 7 6 0 -1.477387 -1.136600 -0.304734 8 6 0 -0.430681 -0.675949 -1.269450 9 6 0 -0.432354 0.675243 -1.270480 10 6 0 -1.477262 1.136803 -0.305387 11 8 0 -2.098481 0.000125 0.251353 12 8 0 -1.878121 2.224839 0.065994 13 8 0 -1.878518 -2.224541 0.066102 14 1 0 1.597235 2.506740 0.434701 15 1 0 1.598306 -2.507054 0.431777 16 1 0 2.312720 1.134810 -1.523464 17 1 0 3.594500 1.123343 -0.262387 18 1 0 2.313553 -1.133158 -1.524373 19 1 0 3.594210 -1.122352 -0.262641 20 1 0 0.328599 -1.234373 2.166880 21 1 0 0.327446 1.231414 2.168311 22 1 0 0.181478 1.387171 -1.830415 23 1 0 0.167813 -1.379510 -1.838505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448084 0.000000 3 C 2.425102 1.344172 0.000000 4 C 2.898346 2.489004 1.482829 0.000000 5 C 2.489298 2.898231 2.545818 1.522151 0.000000 6 C 1.344339 2.425354 2.813863 2.546383 1.483315 7 C 3.507209 3.001642 3.225712 4.051801 4.458295 8 C 3.325784 3.016907 2.808236 3.084328 3.401745 9 C 3.019217 3.327137 3.420186 3.402838 3.086205 10 C 3.002394 3.508256 4.099109 4.458124 4.051326 11 O 3.341084 3.341530 4.000412 4.771047 4.770805 12 O 3.473540 4.302452 5.072877 5.371696 4.698986 13 O 4.301358 3.472916 3.635391 4.699842 5.372069 14 H 2.135193 3.437897 3.914120 3.527865 2.194100 15 H 3.437977 2.135178 1.102089 2.193717 3.527627 16 H 3.264142 3.733260 3.306876 2.171650 1.124270 17 H 3.156892 3.635479 3.283154 2.165013 1.126462 18 H 3.733480 3.263903 2.134240 1.124055 2.171589 19 H 3.634725 3.155640 2.111237 1.126022 2.164748 20 H 2.187424 1.101893 2.141607 3.497962 3.998752 21 H 1.102092 2.187530 3.394866 3.999052 3.498585 22 H 3.399136 3.945715 3.908804 3.468313 2.794334 23 H 3.950744 3.407366 2.747789 2.808154 3.476701 6 7 8 9 10 6 C 0.000000 7 C 4.100163 0.000000 8 C 3.421080 1.496151 0.000000 9 C 2.812677 2.303809 1.351193 0.000000 10 C 3.227186 2.273404 2.304522 1.495418 0.000000 11 O 4.001251 1.409658 2.356157 2.355364 1.409932 12 O 3.636131 3.405482 3.506147 2.505525 1.217553 13 O 5.073787 1.217391 2.505607 3.505223 3.405532 14 H 1.101720 4.824313 4.140783 3.221996 3.446301 15 H 3.914628 3.446807 3.219302 4.141047 4.824959 16 H 2.135371 4.583614 3.296911 2.794751 3.980914 17 H 2.111597 5.552762 4.522577 4.175236 5.071962 18 H 3.307999 3.982305 2.793715 3.297693 4.583550 19 H 3.282561 5.071791 4.172851 4.523306 5.552066 20 H 3.394986 3.062682 3.563243 4.005137 3.872430 21 H 2.141913 3.870512 4.003871 3.565376 3.063512 22 H 2.736411 3.383631 2.223935 1.094148 2.267116 23 H 3.915318 2.262330 1.084903 2.214691 3.374693 11 12 13 14 15 11 O 0.000000 12 O 2.243272 0.000000 13 O 2.243177 4.449381 0.000000 14 H 4.469346 3.506211 5.882326 0.000000 15 H 4.470429 5.883040 3.507398 5.013796 0.000000 16 H 4.888372 4.612774 5.601646 2.495701 4.194823 17 H 5.825426 5.592022 6.424186 2.527605 4.200766 18 H 4.889129 5.601388 4.614563 4.195228 2.495135 19 H 5.825022 6.423247 5.592285 4.200536 2.526510 20 H 3.329257 4.609716 3.203914 4.313445 2.498490 21 H 3.328051 3.204865 4.607514 2.498845 4.313557 22 H 3.384652 2.922329 4.569993 2.896300 4.721219 23 H 3.377423 4.561172 2.920459 4.723733 2.910644 16 17 18 19 20 16 H 0.000000 17 H 1.798168 0.000000 18 H 2.267968 2.885347 0.000000 19 H 2.885598 2.245694 1.797823 0.000000 20 H 4.813357 4.703857 4.192330 4.071773 0.000000 21 H 4.192833 4.073526 4.813703 4.703348 2.465787 22 H 2.167970 3.765240 3.315337 4.516897 4.782521 23 H 3.319892 4.526654 2.182560 3.780168 4.011237 21 22 23 21 H 0.000000 22 H 4.004419 0.000000 23 H 4.785078 2.766726 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2027113 0.7801683 0.6121455 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.2393363774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000313 0.000100 0.000059 Rot= 1.000000 -0.000070 -0.000028 0.000021 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.810166129479E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 0.000715675 0.000032579 0.000921128 2 6 0.000509508 0.000196413 0.000878129 3 6 0.003405324 -0.000749433 0.002051857 4 6 0.001465337 0.000247886 0.000839918 5 6 0.001673360 0.000084441 0.001102676 6 6 0.003153066 0.000141883 0.001677395 7 6 -0.001391508 0.000104694 -0.000982036 8 6 -0.005861101 0.002359281 -0.001651120 9 6 -0.001182156 0.002154282 -0.003409910 10 6 -0.001716181 0.000032572 -0.000807001 11 8 -0.000893387 0.000057769 0.000270448 12 8 -0.000795076 -0.000167965 0.000217391 13 8 -0.000923495 -0.000141988 0.000353185 14 1 0.000345229 0.000023679 0.000233569 15 1 0.000223536 0.000181942 0.000157506 16 1 -0.000086644 0.000035353 0.000013778 17 1 0.000283555 0.000031754 -0.000105775 18 1 -0.000115533 -0.000046640 -0.000175449 19 1 0.000525578 -0.000123384 -0.000032244 20 1 0.000376627 0.000160664 -0.000273715 21 1 0.000461371 -0.000210672 -0.000367327 22 1 -0.002121643 -0.001984318 0.000835540 23 1 0.001948557 -0.002420791 -0.001747941 ------------------------------------------------------------------- Cartesian Forces: Max 0.005861101 RMS 0.001378503 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 = 0.000019224 at pt 22 Maximum DWI gradient std dev = 0.428670352 at pt 28 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25739 NET REACTION COORDINATE UP TO THIS POINT = 4.89965 # 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 0.953513 0.723228 1.414967 2 6 0 0.953522 -0.724592 1.414578 3 6 0 1.653260 -1.408222 0.491846 4 6 0 2.559289 -0.760560 -0.487987 5 6 0 2.558990 0.761511 -0.487130 6 6 0 1.650721 1.406909 0.490924 7 6 0 -1.483499 -1.136495 -0.308885 8 6 0 -0.446148 -0.674685 -1.281753 9 6 0 -0.442789 0.676454 -1.279648 10 6 0 -1.483251 1.136883 -0.307761 11 8 0 -2.100928 0.000271 0.252038 12 8 0 -1.880631 2.224767 0.066834 13 8 0 -1.880834 -2.224411 0.066691 14 1 0 1.620542 2.508207 0.450707 15 1 0 1.620733 -2.508492 0.448477 16 1 0 2.309225 1.134300 -1.518455 17 1 0 3.603250 1.123964 -0.268760 18 1 0 2.308853 -1.132172 -1.519986 19 1 0 3.604712 -1.122989 -0.271177 20 1 0 0.333244 -1.234067 2.167906 21 1 0 0.333774 1.232087 2.168721 22 1 0 0.147885 1.377159 -1.855298 23 1 0 0.166935 -1.388718 -1.845157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447821 0.000000 3 C 2.425877 1.344774 0.000000 4 C 2.898514 2.489886 1.483384 0.000000 5 C 2.489377 2.898711 2.546858 1.522072 0.000000 6 C 1.344387 2.425391 2.815133 2.545916 1.482593 7 C 3.516996 3.013148 3.248732 4.064177 4.469443 8 C 3.344475 3.038382 2.844511 3.109676 3.424170 9 C 3.035260 3.342375 3.446373 3.421142 3.105801 10 C 3.012760 3.517017 4.117600 4.469329 4.063594 11 O 3.347339 3.347625 4.016876 4.779553 4.779194 12 O 3.479145 4.306687 5.086023 5.378930 4.707253 13 O 4.305804 3.478481 3.651950 4.707995 5.379079 14 H 2.135620 3.438743 3.916782 3.528063 2.193438 15 H 3.438503 2.135608 1.101605 2.193882 3.528259 16 H 3.257592 3.727746 3.306965 2.171380 1.124715 17 H 3.164907 3.643054 3.285263 2.165490 1.126737 18 H 3.727386 3.258022 2.133887 1.125093 2.171496 19 H 3.644237 3.166907 2.114646 1.127507 2.165990 20 H 2.186928 1.100824 2.140549 3.497607 3.998187 21 H 1.100526 2.186644 3.394729 3.997706 3.496652 22 H 3.430932 3.969698 3.941267 3.500607 2.839777 23 H 3.963260 3.418429 2.769680 2.821320 3.491368 6 7 8 9 10 6 C 0.000000 7 C 4.114843 0.000000 8 C 3.445617 1.495271 0.000000 9 C 2.837477 2.304830 1.351145 0.000000 10 C 3.245395 2.273378 2.303480 1.496369 0.000000 11 O 4.013797 1.409997 2.355075 2.356419 1.409534 12 O 3.649546 3.405431 3.504746 2.505529 1.217261 13 O 5.083142 1.217577 2.505648 3.506511 3.405376 14 H 1.102445 4.847257 4.171741 3.256805 3.476972 15 H 3.915746 3.477388 3.260144 4.169943 4.847203 16 H 2.132028 4.583047 3.304624 2.800042 3.981038 17 H 2.114131 5.566534 4.545208 4.194353 5.086667 18 H 3.305121 3.981045 2.802870 3.301579 4.582374 19 H 3.286224 5.088369 4.199013 4.542828 5.567381 20 H 3.394521 3.073202 3.580573 4.017207 3.879431 21 H 2.140074 3.879586 4.018684 3.578132 3.073045 22 H 2.786423 3.372130 2.211763 1.082246 2.261240 23 H 3.933754 2.268850 1.096877 2.226320 3.386054 11 12 13 14 15 11 O 0.000000 12 O 2.243036 0.000000 13 O 2.243213 4.449178 0.000000 14 H 4.492054 3.533540 5.899557 0.000000 15 H 4.492577 5.899910 3.533756 5.016699 0.000000 16 H 4.885706 4.610548 5.599127 2.497900 4.196758 17 H 5.837086 5.603333 6.434230 2.522874 4.199945 18 H 4.885557 5.598107 4.611291 4.196398 2.498522 19 H 5.838648 6.435115 5.605221 4.200433 2.524618 20 H 3.334567 4.612946 3.209054 4.313991 2.497644 21 H 3.334489 3.210441 4.611984 2.497163 4.313634 22 H 3.375477 2.920257 4.558623 2.960683 4.751310 23 H 3.386846 4.572254 2.923509 4.750788 2.937377 16 17 18 19 20 16 H 0.000000 17 H 1.798984 0.000000 18 H 2.266472 2.886377 0.000000 19 H 2.886060 2.246955 1.799683 0.000000 20 H 4.806550 4.710689 4.184969 4.082153 0.000000 21 H 4.184165 4.079520 4.805956 4.711531 2.466154 22 H 2.200872 3.810611 3.328507 4.550806 4.799899 23 H 3.325922 4.539477 2.181597 3.790295 4.019484 21 22 23 21 H 0.000000 22 H 4.030921 0.000000 23 H 4.796631 2.765961 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2000892 0.7748535 0.6094933 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.6827710096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000467 -0.000129 0.000030 Rot= 1.000000 0.000095 -0.000080 -0.000028 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.816355693842E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 0.001417854 0.000062831 -0.000039840 2 6 0.001852779 -0.000526951 -0.000061130 3 6 0.002851217 0.000541172 0.001976809 4 6 0.001924701 -0.000430009 0.000841593 5 6 0.001575617 -0.000131713 0.000424213 6 6 0.003379541 0.000671834 0.002545937 7 6 -0.001729745 -0.000083612 -0.000664690 8 6 0.000217904 -0.003205306 -0.004007105 9 6 -0.007184131 -0.004016444 -0.001114829 10 6 -0.001114040 -0.000161758 -0.000889197 11 8 -0.000894017 -0.000111716 0.000246166 12 8 -0.001023250 0.000339252 0.000377037 13 8 -0.000741308 0.000285966 0.000110351 14 1 0.000010503 -0.000442592 0.000028396 15 1 0.000219836 -0.000040412 0.000171078 16 1 0.000024940 -0.000061524 0.000041919 17 1 -0.000084699 0.000008857 -0.000010219 18 1 0.000059451 0.000085567 0.000370954 19 1 -0.000505077 0.000155443 -0.000144273 20 1 -0.000119449 -0.000092346 0.000183194 21 1 -0.000235107 0.000184102 0.000331067 22 1 0.003213482 0.003726051 -0.002468843 23 1 -0.003117002 0.003243306 0.001751415 ------------------------------------------------------------------- Cartesian Forces: Max 0.007184131 RMS 0.001710904 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 = 0.000053759 at pt 23 Maximum DWI gradient std dev = 0.591037358 at pt 27 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25664 NET REACTION COORDINATE UP TO THIS POINT = 5.15629 # 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 0.958838 0.723348 1.417124 2 6 0 0.959482 -0.724971 1.416241 3 6 0 1.663426 -1.407626 0.497834 4 6 0 2.565273 -0.760629 -0.485159 5 6 0 2.565032 0.761435 -0.484499 6 6 0 1.664806 1.408239 0.501173 7 6 0 -1.489301 -1.136612 -0.310893 8 6 0 -0.455722 -0.676410 -1.290499 9 6 0 -0.459551 0.674233 -1.293291 10 6 0 -1.489154 1.136773 -0.311941 11 8 0 -2.103417 0.000072 0.252715 12 8 0 -1.882949 2.224704 0.067442 13 8 0 -1.883555 -2.224319 0.067244 14 1 0 1.640698 2.508561 0.465910 15 1 0 1.643530 -2.509504 0.464710 16 1 0 2.304791 1.132975 -1.514170 17 1 0 3.611533 1.124810 -0.276548 18 1 0 2.305129 -1.131328 -1.514892 19 1 0 3.611227 -1.123708 -0.277395 20 1 0 0.340692 -1.234663 2.170289 21 1 0 0.339791 1.232164 2.171769 22 1 0 0.147829 1.387882 -1.863452 23 1 0 0.133688 -1.378705 -1.868710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448319 0.000000 3 C 2.425405 1.343514 0.000000 4 C 2.898535 2.489008 1.482636 0.000000 5 C 2.489474 2.898277 2.546114 1.522064 0.000000 6 C 1.344036 2.425988 2.815868 2.547093 1.483345 7 C 3.526880 3.024728 3.266065 4.075697 4.479993 8 C 3.360286 3.054767 2.867681 3.127631 3.441219 9 C 3.059508 3.363479 3.471210 3.444048 3.132068 10 C 3.025434 3.528246 4.131400 4.479790 4.075179 11 O 3.355053 3.355716 4.028747 4.787462 4.787231 12 O 3.485895 4.312685 5.094687 5.385561 4.714906 13 O 4.311625 3.485785 3.665169 4.715889 5.386007 14 H 2.134649 3.438446 3.916383 3.528027 2.193199 15 H 3.439074 2.134922 1.102555 2.193269 3.528344 16 H 3.251440 3.721442 3.303659 2.170818 1.125162 17 H 3.172773 3.649740 3.287556 2.166347 1.127142 18 H 3.721430 3.250760 2.130537 1.124919 2.170671 19 H 3.649408 3.171616 2.115542 1.126504 2.165913 20 H 2.187046 1.100579 2.139310 3.496409 3.997499 21 H 1.100728 2.187514 3.394490 3.997908 3.497005 22 H 3.444056 3.984887 3.960755 3.515656 2.852512 23 H 3.987005 3.449668 2.818060 2.865107 3.522453 6 7 8 9 10 6 C 0.000000 7 C 4.133293 0.000000 8 C 3.471669 1.496562 0.000000 9 C 2.876067 2.303182 1.350651 0.000000 10 C 3.268381 2.273385 2.305036 1.495686 0.000000 11 O 4.030406 1.409554 2.356701 2.355191 1.410051 12 O 3.666239 3.405369 3.506771 2.506316 1.217620 13 O 5.096532 1.217182 2.505632 3.504347 3.405330 14 H 1.101150 4.866991 4.198093 3.297058 3.504686 15 H 3.917971 3.507281 3.293607 4.201154 4.869521 16 H 2.132359 4.581925 3.308222 2.810839 3.979873 17 H 2.115402 5.579760 4.562352 4.220250 5.100824 18 H 3.305138 3.980872 2.807063 3.309473 4.581262 19 H 3.287169 5.100655 4.215036 4.564632 5.578965 20 H 3.394725 3.084599 3.594853 4.034930 3.890181 21 H 2.139523 3.888481 4.032715 3.599566 3.085928 22 H 2.809464 3.385809 2.225725 1.096945 2.269352 23 H 3.965820 2.262631 1.083951 2.213051 3.374134 11 12 13 14 15 11 O 0.000000 12 O 2.243194 0.000000 13 O 2.242912 4.449023 0.000000 14 H 4.511802 3.557448 5.914342 0.000000 15 H 4.514701 5.916638 3.560847 5.018066 0.000000 16 H 4.882381 4.607660 5.595939 2.500794 4.197724 17 H 5.848573 5.614039 6.444443 2.519960 4.198898 18 H 4.882600 5.595242 4.608997 4.196884 2.501182 19 H 5.848167 6.443349 5.614512 4.198674 2.518528 20 H 3.342952 4.618849 3.217062 4.313542 2.496318 21 H 3.342167 3.217747 4.617311 2.496298 4.314379 22 H 3.387077 2.924497 4.571882 2.985047 4.779862 23 H 3.377294 4.560709 2.921002 4.778322 3.000530 16 17 18 19 20 16 H 0.000000 17 H 1.799819 0.000000 18 H 2.264304 2.886235 0.000000 19 H 2.886002 2.248519 1.799264 0.000000 20 H 4.799857 4.717259 4.177350 4.086547 0.000000 21 H 4.178182 4.087796 4.800013 4.717079 2.466828 22 H 2.199878 3.818995 3.334946 4.562762 4.815185 23 H 3.338851 4.571430 2.213942 3.832830 4.046865 21 22 23 21 H 0.000000 22 H 4.042784 0.000000 23 H 4.815037 2.766629 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1973143 0.7695420 0.6068782 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.1276776050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000542 0.000042 -0.000020 Rot= 1.000000 -0.000053 -0.000133 0.000015 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.822887817671E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 0.001717623 0.000007591 0.000512549 2 6 0.001092037 0.000552969 0.000671807 3 6 0.003858195 -0.001097036 0.001980332 4 6 0.001333767 0.000140072 0.000283458 5 6 0.001705620 0.000365495 0.000749463 6 6 0.003092213 -0.000549131 0.001467706 7 6 -0.000991365 0.000219877 -0.000875967 8 6 -0.006535627 0.003049711 -0.001424272 9 6 0.000184096 0.003557147 -0.004041225 10 6 -0.001765302 0.000063950 -0.000783094 11 8 -0.000727725 0.000150831 0.000198464 12 8 -0.000593492 -0.000480549 0.000001972 13 8 -0.001036367 -0.000428064 0.000373714 14 1 0.000116223 0.000363970 0.000074383 15 1 -0.000123351 0.000493202 -0.000108291 16 1 0.000054396 -0.000044288 0.000313914 17 1 -0.000390244 -0.000135571 -0.000091527 18 1 0.000065700 0.000031593 0.000052113 19 1 -0.000085860 -0.000016724 0.000055482 20 1 -0.000288653 -0.000125977 0.000287919 21 1 -0.000266833 0.000034829 0.000199403 22 1 -0.002957851 -0.003253275 0.001969953 23 1 0.002542800 -0.002900623 -0.001868254 ------------------------------------------------------------------- Cartesian Forces: Max 0.006535627 RMS 0.001599099 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= -0.0007349100 Current lowest Hessian eigenvalue = 0.0001490840 Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000062273 at pt 24 Maximum DWI gradient std dev = 0.554632842 at pt 27 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25696 NET REACTION COORDINATE UP TO THIS POINT = 5.41325 # 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 0.964950 0.723696 1.418959 2 6 0 0.964865 -0.725252 1.418416 3 6 0 1.678393 -1.409198 0.507465 4 6 0 2.572282 -0.760718 -0.482029 5 6 0 2.571996 0.761484 -0.481281 6 6 0 1.676188 1.407852 0.507247 7 6 0 -1.495739 -1.136537 -0.315117 8 6 0 -0.472799 -0.674113 -1.304306 9 6 0 -0.470042 0.676181 -1.302270 10 6 0 -1.495720 1.136792 -0.314635 11 8 0 -2.106173 0.000242 0.253633 12 8 0 -1.886170 2.224477 0.067857 13 8 0 -1.886141 -2.224349 0.068401 14 1 0 1.658310 2.509055 0.477260 15 1 0 1.657129 -2.508517 0.473458 16 1 0 2.305851 1.133063 -1.508544 17 1 0 3.617705 1.124434 -0.278018 18 1 0 2.306514 -1.131479 -1.509582 19 1 0 3.618217 -1.123474 -0.278957 20 1 0 0.338384 -1.233304 2.170137 21 1 0 0.337677 1.230615 2.171007 22 1 0 0.123140 1.380819 -1.880171 23 1 0 0.129603 -1.384178 -1.877361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448948 0.000000 3 C 2.426738 1.344149 0.000000 4 C 2.898406 2.489325 1.482789 0.000000 5 C 2.488963 2.898638 2.547157 1.522203 0.000000 6 C 1.343558 2.426179 2.817051 2.546438 1.482380 7 C 3.538711 3.037905 3.290304 4.088752 4.491833 8 C 3.381888 3.079401 2.906973 3.155338 3.465413 9 C 3.076775 3.380104 3.498531 3.463121 3.152030 10 C 3.038239 3.539090 4.151255 4.491905 4.088391 11 O 3.363504 3.363678 4.046466 4.796686 4.796337 12 O 3.493809 4.318947 5.109105 5.393658 4.724102 13 O 4.317834 3.492573 3.682819 4.724693 5.393731 14 H 2.134257 3.439096 3.918421 3.528030 2.192630 15 H 3.438064 2.133591 1.100051 2.192091 3.527240 16 H 3.245900 3.717347 3.304706 2.170512 1.124353 17 H 3.174497 3.651956 3.285910 2.165255 1.125414 18 H 3.717232 3.246261 2.130761 1.124260 2.170528 19 H 3.651682 3.174891 2.112585 1.125527 2.165314 20 H 2.187853 1.102579 2.142671 3.499660 3.999778 21 H 1.102731 2.187504 3.396102 3.999684 3.499557 22 H 3.467667 4.003088 3.987959 3.541084 2.887449 23 H 4.000832 3.463234 2.843725 2.881376 3.538105 6 7 8 9 10 6 C 0.000000 7 C 4.148653 0.000000 8 C 3.497778 1.496241 0.000000 9 C 2.901034 2.304880 1.350299 0.000000 10 C 3.287851 2.273330 2.303301 1.496530 0.000000 11 O 4.043753 1.410096 2.355810 2.356831 1.409727 12 O 3.681078 3.405219 3.504607 2.505969 1.217295 13 O 5.106433 1.217717 2.507009 3.506729 3.405351 14 H 1.101756 4.885308 4.224709 3.325062 3.529605 15 H 3.916562 3.527713 3.325970 4.221418 4.883629 16 H 2.129647 4.585569 3.320918 2.820793 3.984643 17 H 2.113399 5.591125 4.584786 4.237889 5.113571 18 H 3.303500 3.985461 2.824164 3.319620 4.585841 19 H 3.285910 5.114101 4.241424 4.582553 5.591282 20 H 3.395678 3.090285 3.611436 4.044415 3.892992 21 H 2.142690 3.891740 4.045079 3.608804 3.090076 22 H 2.848237 3.377462 2.215742 1.087360 2.265207 23 H 3.984183 2.267966 1.093376 2.221572 3.382171 11 12 13 14 15 11 O 0.000000 12 O 2.242796 0.000000 13 O 2.243107 4.448826 0.000000 14 H 4.529402 3.579376 5.927513 0.000000 15 H 4.528204 5.926273 3.577651 5.017574 0.000000 16 H 4.884107 4.609692 5.597479 2.501216 4.196460 17 H 5.857409 5.623376 6.451874 2.515323 4.196059 18 H 4.884825 5.597262 4.611155 4.197761 2.500076 19 H 5.857903 6.451924 5.624103 4.196233 2.516017 20 H 3.342226 4.617843 3.216826 4.314313 2.498795 21 H 3.341039 3.218152 4.615528 2.499452 4.313205 22 H 3.380673 2.922995 4.564141 3.031030 4.797878 23 H 3.384737 4.568326 2.924911 4.799838 3.020566 16 17 18 19 20 16 H 0.000000 17 H 1.798674 0.000000 18 H 2.264542 2.885328 0.000000 19 H 2.885506 2.247909 1.798629 0.000000 20 H 4.796177 4.722959 4.174234 4.094805 0.000000 21 H 4.174005 4.094823 4.796096 4.722923 2.463920 22 H 2.227940 3.852870 3.349044 4.588129 4.825450 23 H 3.347922 4.584527 2.222174 3.846204 4.055686 21 22 23 21 H 0.000000 22 H 4.059635 0.000000 23 H 4.823870 2.765006 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1947383 0.7639625 0.6040342 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.5716814556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000253 0.000046 0.000001 Rot= 1.000000 0.000011 -0.000015 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.829587489068E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 0.000458805 -0.000449125 0.001274630 2 6 0.001213642 -0.000024364 0.000947862 3 6 0.001606764 0.001311828 0.001809446 4 6 0.001476720 0.000207341 0.001202036 5 6 0.001238711 -0.000436972 0.000777084 6 6 0.002518369 0.000426797 0.002042767 7 6 -0.001794715 -0.000231947 -0.000741401 8 6 -0.001286381 -0.002071903 -0.002867348 9 6 -0.004788228 -0.001269209 -0.001911857 10 6 -0.001186872 -0.000019779 -0.000779433 11 8 -0.000468113 -0.000152311 -0.000019948 12 8 -0.000880951 0.000155182 0.000206774 13 8 -0.000439447 0.000750309 -0.000160975 14 1 0.000005133 0.000030511 -0.000025091 15 1 0.000228472 -0.001116048 0.000129668 16 1 -0.000106224 0.000078759 -0.000261099 17 1 0.000652180 0.000168481 -0.000008479 18 1 -0.000180781 -0.000110875 -0.000227202 19 1 0.000671097 -0.000115787 -0.000098412 20 1 0.000738668 0.000313344 -0.000639532 21 1 0.000848675 -0.000298946 -0.000675426 22 1 0.001036072 0.001306455 -0.000825371 23 1 -0.001561594 0.001548259 0.000851309 ------------------------------------------------------------------- Cartesian Forces: Max 0.004788228 RMS 0.001157946 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 = 0.000026580 at pt 24 Maximum DWI gradient std dev = 0.399274768 at pt 28 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 5.67111 # 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 0.971546 0.723316 1.422678 2 6 0 0.972406 -0.724872 1.421973 3 6 0 1.687909 -1.408197 0.513961 4 6 0 2.579033 -0.760522 -0.478334 5 6 0 2.578919 0.761463 -0.477575 6 6 0 1.688705 1.408629 0.516217 7 6 0 -1.502822 -1.136497 -0.318826 8 6 0 -0.484518 -0.675962 -1.313370 9 6 0 -0.485931 0.674782 -1.314655 10 6 0 -1.502464 1.136817 -0.319035 11 8 0 -2.108887 0.000134 0.253679 12 8 0 -1.888885 2.224487 0.068476 13 8 0 -1.889507 -2.223946 0.067862 14 1 0 1.671314 2.508945 0.486672 15 1 0 1.675441 -2.510800 0.486415 16 1 0 2.301914 1.132130 -1.504063 17 1 0 3.628432 1.125781 -0.285534 18 1 0 2.300855 -1.130149 -1.505366 19 1 0 3.629128 -1.125008 -0.287885 20 1 0 0.351745 -1.234502 2.173364 21 1 0 0.351582 1.232100 2.174701 22 1 0 0.112680 1.382563 -1.891011 23 1 0 0.110061 -1.381798 -1.891622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448188 0.000000 3 C 2.425343 1.342894 0.000000 4 C 2.898213 2.488713 1.482645 0.000000 5 C 2.489190 2.897993 2.546462 1.521986 0.000000 6 C 1.343742 2.425965 2.816827 2.546965 1.482878 7 C 3.551653 3.053944 3.308795 4.102236 4.504228 8 C 3.400597 3.099536 2.931680 3.176441 3.485598 9 C 3.101545 3.402192 3.522531 3.486192 3.178289 10 C 3.053730 3.552742 4.165268 4.503764 4.101672 11 O 3.373221 3.374154 4.057931 4.805313 4.805193 12 O 3.502776 4.326391 5.117451 5.401071 4.732851 13 O 4.325217 3.503054 3.696263 4.733686 5.401574 14 H 2.134070 3.438144 3.917272 3.527691 2.192535 15 H 3.439704 2.135197 1.103017 2.193329 3.528917 16 H 3.240805 3.711837 3.301922 2.170494 1.125967 17 H 3.184182 3.659915 3.290269 2.167153 1.127424 18 H 3.711581 3.240114 2.128543 1.126411 2.170684 19 H 3.661294 3.184635 2.119312 1.127751 2.167417 20 H 2.186489 1.099787 2.137551 3.495279 3.996456 21 H 1.099434 2.186724 3.393375 3.996333 3.495296 22 H 3.486085 4.019487 4.006692 3.559686 2.909622 23 H 4.019731 3.486417 2.877000 2.911904 3.562072 6 7 8 9 10 6 C 0.000000 7 C 4.166630 0.000000 8 C 3.523607 1.496046 0.000000 9 C 2.935926 2.303579 1.350746 0.000000 10 C 3.309847 2.273314 2.304579 1.496019 0.000000 11 O 4.058878 1.409612 2.356125 2.355590 1.409893 12 O 3.696653 3.405181 3.506330 2.506574 1.217584 13 O 5.118615 1.217209 2.505603 3.504854 3.405029 14 H 1.100850 4.900328 4.246339 3.355985 3.550318 15 H 3.919564 3.555064 3.357272 4.250095 4.904379 16 H 2.129320 4.585573 3.327126 2.831453 3.984671 17 H 2.117864 5.607922 4.606418 4.265030 5.131018 18 H 3.302562 3.984455 2.828683 3.325706 4.583857 19 H 3.291070 5.132057 4.263255 4.607300 5.608036 20 H 3.394074 3.108060 3.628859 4.063661 3.908107 21 H 2.137669 3.907268 4.062808 3.631478 3.108904 22 H 2.877373 3.380426 2.219874 1.091548 2.267199 23 H 4.009524 2.266110 1.089084 2.217571 3.378859 11 12 13 14 15 11 O 0.000000 12 O 2.242866 0.000000 13 O 2.242585 4.448433 0.000000 14 H 4.542944 3.595944 5.937600 0.000000 15 H 4.547537 5.941551 3.600878 5.019746 0.000000 16 H 4.881213 4.607484 5.594837 2.501259 4.198262 17 H 5.871513 5.636778 6.464767 2.517887 4.199381 18 H 4.880328 5.593252 4.607664 4.196134 2.502904 19 H 5.872313 6.464873 5.638222 4.199832 2.517310 20 H 3.356222 4.627697 3.230379 4.312724 2.495377 21 H 3.355887 3.231208 4.626609 2.494286 4.314187 22 H 3.383218 2.924839 4.566491 3.058014 4.822100 23 H 3.381684 4.565420 2.923536 4.819924 3.062697 16 17 18 19 20 16 H 0.000000 17 H 1.801251 0.000000 18 H 2.262280 2.887850 0.000000 19 H 2.887085 2.250791 1.801832 0.000000 20 H 4.788275 4.727980 4.164490 4.100120 0.000000 21 H 4.164984 4.099000 4.787774 4.728911 2.466603 22 H 2.237228 3.873501 3.354184 4.606879 4.839972 23 H 3.357716 4.609383 2.238771 3.875789 4.074827 21 22 23 21 H 0.000000 22 H 4.075503 0.000000 23 H 4.840018 2.764362 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1921089 0.7583710 0.6012409 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.0051226567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000421 -0.000055 0.000055 Rot= 1.000000 -0.000002 -0.000110 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.835510903925E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 0.002440292 0.000026065 0.000162593 2 6 0.001430236 0.000490417 0.000788403 3 6 0.003557169 -0.001391751 0.000940664 4 6 0.001755043 -0.000374954 -0.000171227 5 6 0.001868799 0.000377321 0.000327980 6 6 0.002349290 -0.000690864 0.001079455 7 6 -0.001193386 0.000043094 -0.000671013 8 6 -0.003432755 0.001232067 -0.002297328 9 6 -0.001856243 0.000284934 -0.002575278 10 6 -0.001636341 0.000252538 -0.000597382 11 8 -0.000728797 0.000146945 0.000095650 12 8 -0.000574540 -0.000501535 -0.000132588 13 8 -0.000949613 -0.000303627 0.000195428 14 1 0.000244828 0.000572481 0.000168337 15 1 -0.000001500 0.000821902 0.000044154 16 1 0.000202564 -0.000157443 0.000559126 17 1 -0.000760423 -0.000220460 -0.000078763 18 1 0.000343159 0.000250884 0.000729920 19 1 -0.001056183 0.000255025 -0.000026680 20 1 -0.000620831 -0.000308294 0.000722325 21 1 -0.000810259 0.000359004 0.000821269 22 1 -0.000823444 -0.000683282 0.000291544 23 1 0.000252936 -0.000480465 -0.000376588 ------------------------------------------------------------------- Cartesian Forces: Max 0.003557169 RMS 0.001093815 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 = 0.000012781 at pt 23 Maximum DWI gradient std dev = 0.345062378 at pt 28 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25806 NET REACTION COORDINATE UP TO THIS POINT = 5.92918 # 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 0.979423 0.723657 1.425808 2 6 0 0.979052 -0.725112 1.425214 3 6 0 1.701167 -1.409402 0.521532 4 6 0 2.586537 -0.760690 -0.474914 5 6 0 2.585993 0.761419 -0.474234 6 6 0 1.699394 1.408269 0.522269 7 6 0 -1.509459 -1.136500 -0.322473 8 6 0 -0.499408 -0.674589 -1.325825 9 6 0 -0.498930 0.675188 -1.325493 10 6 0 -1.509438 1.136769 -0.322430 11 8 0 -2.111797 0.000208 0.254405 12 8 0 -1.892134 2.224219 0.068307 13 8 0 -1.892309 -2.224018 0.068613 14 1 0 1.689276 2.510758 0.498282 15 1 0 1.687481 -2.509600 0.494368 16 1 0 2.306415 1.132216 -1.497811 17 1 0 3.632835 1.125226 -0.283585 18 1 0 2.308612 -1.130719 -1.498369 19 1 0 3.632640 -1.123720 -0.283130 20 1 0 0.351266 -1.233145 2.175481 21 1 0 0.350533 1.230751 2.176350 22 1 0 0.095737 1.382024 -1.903764 23 1 0 0.096160 -1.381944 -1.903708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448769 0.000000 3 C 2.426638 1.344003 0.000000 4 C 2.898076 2.489128 1.482434 0.000000 5 C 2.488504 2.898264 2.546946 1.522109 0.000000 6 C 1.342920 2.426008 2.817672 2.546719 1.482393 7 C 3.565278 3.068605 3.330907 4.116024 4.516399 8 C 3.422501 3.123558 2.965672 3.202268 3.508137 9 C 3.123705 3.422231 3.549289 3.507897 3.201380 10 C 3.069434 3.565591 4.183688 4.516703 4.115397 11 O 3.383963 3.383819 4.073948 4.815102 4.814519 12 O 3.512881 4.333988 5.130344 5.409553 4.742126 13 O 4.333314 3.511666 3.712386 4.743080 5.409502 14 H 2.134930 3.440127 3.920247 3.529101 2.193188 15 H 3.438441 2.133716 1.100618 2.192371 3.527757 16 H 3.236568 3.708859 3.302104 2.169765 1.123994 17 H 3.181804 3.658731 3.286928 2.165185 1.124536 18 H 3.708944 3.237218 2.127593 1.123220 2.169327 19 H 3.656888 3.181015 2.111796 1.123790 2.164657 20 H 2.187616 1.102322 2.142159 3.499177 3.999160 21 H 1.102706 2.187382 3.396033 3.999343 3.499021 22 H 3.507192 4.037618 4.031319 3.582865 2.937701 23 H 4.037250 3.506087 2.908366 2.937582 3.582830 6 7 8 9 10 6 C 0.000000 7 C 4.181648 0.000000 8 C 3.548024 1.496758 0.000000 9 C 2.963826 2.304221 1.349777 0.000000 10 C 3.329239 2.273269 2.303905 1.496769 0.000000 11 O 4.071801 1.409860 2.356327 2.356484 1.409732 12 O 3.710920 3.404935 3.505193 2.506630 1.217242 13 O 5.128318 1.217463 2.507063 3.505771 3.405054 14 H 1.102796 4.920167 4.273656 3.388764 3.576757 15 H 3.917986 3.573942 3.385683 4.270265 4.917668 16 H 2.127299 4.592319 3.341671 2.847548 3.992778 17 H 2.113695 5.617839 4.626125 4.284809 5.142433 18 H 3.301603 3.995051 2.850053 3.342676 4.593674 19 H 3.285890 5.142266 4.285178 4.625199 5.617145 20 H 3.395236 3.116314 3.646200 4.076934 3.913856 21 H 2.141711 3.912488 4.076512 3.645977 3.116445 22 H 2.908271 3.379364 2.217626 1.089790 2.266573 23 H 4.030014 2.266840 1.090413 2.218165 3.379689 11 12 13 14 15 11 O 0.000000 12 O 2.242567 0.000000 13 O 2.242739 4.448237 0.000000 14 H 4.561852 3.618492 5.952350 0.000000 15 H 4.559741 5.950144 3.616314 5.020359 0.000000 16 H 4.885929 4.612268 5.598864 2.503123 4.196984 17 H 5.878426 5.644191 6.470603 2.511660 4.195423 18 H 4.887866 5.599674 4.615027 4.198874 2.501622 19 H 5.877986 6.469570 5.644417 4.194842 2.511734 20 H 3.358329 4.628865 3.233319 4.315098 2.498189 21 H 3.357257 3.234251 4.626913 2.499312 4.313550 22 H 3.382354 2.924036 4.565757 3.095680 4.840395 23 H 3.382732 4.565804 2.924577 4.843625 3.091064 16 17 18 19 20 16 H 0.000000 17 H 1.798271 0.000000 18 H 2.262936 2.884191 0.000000 19 H 2.885060 2.248947 1.797194 0.000000 20 H 4.786503 4.730499 4.163996 4.101726 0.000000 21 H 4.163489 4.103160 4.786875 4.729144 2.463896 22 H 2.261482 3.898973 3.372691 4.627623 4.852282 23 H 3.372088 4.628042 2.263263 3.898672 4.089866 21 22 23 21 H 0.000000 22 H 4.090860 0.000000 23 H 4.851572 2.763968 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1894595 0.7527162 0.5983456 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.4422398587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000308 0.000016 0.000134 Rot= 1.000000 0.000008 0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.841094989584E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 0.000314019 -0.000238383 0.001667743 2 6 0.001490914 -0.000364518 0.000794552 3 6 0.000823383 0.000959187 0.001859104 4 6 0.000810515 0.000616020 0.001617219 5 6 0.000856222 -0.000383684 0.001071013 6 6 0.002239687 0.001156214 0.001294121 7 6 -0.001384439 -0.000058708 -0.000786586 8 6 -0.002531965 -0.000708346 -0.001837270 9 6 -0.002945622 0.000293122 -0.001758234 10 6 -0.001168570 -0.000188087 -0.000902965 11 8 -0.000520526 -0.000083959 -0.000059174 12 8 -0.000795956 0.000097412 0.000057000 13 8 -0.000603227 0.000361619 -0.000124865 14 1 0.000035667 -0.000686620 0.000046281 15 1 0.000257367 -0.000721706 0.000119801 16 1 -0.000228237 0.000174598 -0.000595586 17 1 0.001091738 0.000271261 0.000034615 18 1 -0.000420804 -0.000334490 -0.000980062 19 1 0.001646975 -0.000386023 0.000029877 20 1 0.000665360 0.000269694 -0.000500170 21 1 0.000845645 -0.000335774 -0.000588609 22 1 -0.000106121 0.000138295 -0.000315893 23 1 -0.000372023 0.000152875 -0.000141914 ------------------------------------------------------------------- Cartesian Forces: Max 0.002945622 RMS 0.000949176 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 = 0.000012333 at pt 23 Maximum DWI gradient std dev = 0.363246843 at pt 28 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25811 NET REACTION COORDINATE UP TO THIS POINT = 6.18729 # 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 0.986894 0.723266 1.430785 2 6 0 0.988145 -0.725009 1.430119 3 6 0 1.710245 -1.408624 0.528578 4 6 0 2.592753 -0.760543 -0.471503 5 6 0 2.593008 0.761498 -0.470488 6 6 0 1.710885 1.408862 0.530166 7 6 0 -1.516389 -1.136501 -0.326542 8 6 0 -0.512836 -0.675112 -1.335895 9 6 0 -0.512717 0.675182 -1.335868 10 6 0 -1.516215 1.136682 -0.326669 11 8 0 -2.114590 0.000145 0.254074 12 8 0 -1.895066 2.224100 0.068122 13 8 0 -1.895458 -2.223802 0.068149 14 1 0 1.699535 2.508953 0.506440 15 1 0 1.702611 -2.510663 0.505279 16 1 0 2.301889 1.131013 -1.494266 17 1 0 3.644830 1.126671 -0.291713 18 1 0 2.299016 -1.128815 -1.496387 19 1 0 3.646262 -1.126555 -0.295817 20 1 0 0.365442 -1.233898 2.181003 21 1 0 0.364502 1.231149 2.182155 22 1 0 0.078407 1.381147 -1.918360 23 1 0 0.078533 -1.381461 -1.918504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448275 0.000000 3 C 2.425318 1.342212 0.000000 4 C 2.898132 2.488412 1.482900 0.000000 5 C 2.489157 2.897860 2.546926 1.522042 0.000000 6 C 1.343622 2.426041 2.817486 2.547027 1.482743 7 C 3.579575 3.086726 3.349096 4.128850 4.528826 8 C 3.443715 3.147423 2.992722 3.224772 3.529737 9 C 3.147303 3.444388 3.572109 3.528792 3.225192 10 C 3.086278 3.581064 4.197627 4.528140 4.128821 11 O 3.395108 3.396453 4.085259 4.823296 4.823497 12 O 3.523500 4.343407 5.138771 5.416623 4.751012 13 O 4.341652 3.523708 3.725266 4.751462 5.417423 14 H 2.133296 3.437698 3.917654 3.527580 2.192323 15 H 3.439057 2.134093 1.102312 2.193029 3.528735 16 H 3.232861 3.704425 3.300257 2.169937 1.126682 17 H 3.192861 3.667615 3.292905 2.168126 1.127671 18 H 3.704079 3.232008 2.127305 1.127959 2.170757 19 H 3.670862 3.194633 2.123053 1.129032 2.169009 20 H 2.186211 1.100251 2.137646 3.495821 3.996756 21 H 1.099942 2.186559 3.393190 3.996728 3.496187 22 H 3.531986 4.059043 4.053791 3.605852 2.967072 23 H 4.058661 3.531515 2.941332 2.966589 3.607161 6 7 8 9 10 6 C 0.000000 7 C 4.198585 0.000000 8 C 3.573523 1.496259 0.000000 9 C 2.994124 2.303973 1.350294 0.000000 10 C 3.349988 2.273184 2.303889 1.496153 0.000000 11 O 4.085948 1.409583 2.355757 2.355756 1.409621 12 O 3.725719 3.404819 3.505318 2.506237 1.217319 13 O 5.139593 1.217250 2.506277 3.505331 3.404785 14 H 1.100406 4.932075 4.292675 3.413339 3.594196 15 H 3.919613 3.597528 3.415754 4.295010 4.935191 16 H 2.127160 4.591780 3.348110 2.855675 3.992647 17 H 2.120203 5.635721 4.650046 4.310372 5.161173 18 H 3.300396 3.990728 2.852738 3.344550 4.588758 19 H 3.294885 5.162752 4.310877 4.650277 5.636875 20 H 3.394062 3.136647 3.667722 4.096844 3.930484 21 H 2.138550 3.929005 4.096368 3.668119 3.136912 22 H 2.942963 3.378729 2.217439 1.089546 2.266288 23 H 4.055423 2.266742 1.089989 2.217841 3.379083 11 12 13 14 15 11 O 0.000000 12 O 2.242486 0.000000 13 O 2.242437 4.447902 0.000000 14 H 4.572238 3.632413 5.959451 0.000000 15 H 4.575837 5.962581 3.635860 5.019618 0.000000 16 H 4.882708 4.609807 5.595859 2.502873 4.197513 17 H 5.893884 5.659000 6.484595 2.516332 4.199716 18 H 4.880428 5.592857 4.608729 4.195718 2.504370 19 H 5.895697 6.485804 5.661015 4.201224 2.517000 20 H 3.374385 4.640249 3.248959 4.311948 2.495236 21 H 3.373242 3.249729 4.638224 2.494618 4.313189 22 H 3.381696 2.924256 4.564868 3.127244 4.863975 23 H 3.382116 4.565286 2.924545 4.862440 3.128490 16 17 18 19 20 16 H 0.000000 17 H 1.802677 0.000000 18 H 2.259831 2.889580 0.000000 19 H 2.887946 2.253230 1.804562 0.000000 20 H 4.780191 4.737193 4.156073 4.112170 0.000000 21 H 4.156869 4.109926 4.779481 4.740154 2.465047 22 H 2.277344 3.928118 3.377733 4.653043 4.870896 23 H 3.381688 4.653564 2.274326 3.927695 4.112183 21 22 23 21 H 0.000000 22 H 4.113219 0.000000 23 H 4.870616 2.762608 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1866534 0.7471511 0.5955784 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.8616898713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000323 0.000002 -0.000006 Rot= 1.000000 -0.000018 -0.000153 0.000002 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.846287762333E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 0.002412773 0.000201415 0.000283941 2 6 0.000992186 0.000644074 0.001418285 3 6 0.003634290 -0.001096433 0.000057339 4 6 0.001992500 -0.000830455 -0.000640423 5 6 0.001790025 0.000342690 0.000031264 6 6 0.001894017 -0.000998502 0.001115846 7 6 -0.001163547 -0.000026047 -0.000621231 8 6 -0.002455797 0.000405064 -0.002063858 9 6 -0.002597233 -0.000630709 -0.001979726 10 6 -0.001240985 0.000153866 -0.000483777 11 8 -0.000845076 0.000023576 0.000117636 12 8 -0.000786053 -0.000059496 -0.000066335 13 8 -0.000819966 -0.000067709 -0.000014362 14 1 0.000289373 0.000854556 0.000126094 15 1 0.000115674 0.000366614 0.000082060 16 1 0.000342903 -0.000206937 0.000806177 17 1 -0.001109798 -0.000308508 -0.000060551 18 1 0.000632202 0.000460630 0.001475609 19 1 -0.002051641 0.000524807 -0.000086099 20 1 -0.000386515 -0.000227762 0.000528994 21 1 -0.000513019 0.000275566 0.000565228 22 1 0.000027959 0.000265638 -0.000376804 23 1 -0.000154271 -0.000065939 -0.000215307 ------------------------------------------------------------------- Cartesian Forces: Max 0.003634290 RMS 0.001055764 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 = 0.000015393 at pt 23 Maximum DWI gradient std dev = 0.427520894 at pt 37 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25797 NET REACTION COORDINATE UP TO THIS POINT = 6.44526 # 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 0.995791 0.723650 1.434814 2 6 0 0.994990 -0.724830 1.434072 3 6 0 1.722413 -1.409631 0.534517 4 6 0 2.600195 -0.760549 -0.467976 5 6 0 2.599457 0.761396 -0.467622 6 6 0 1.720901 1.408656 0.535862 7 6 0 -1.522986 -1.136487 -0.330090 8 6 0 -0.526572 -0.675095 -1.347223 9 6 0 -0.526752 0.674850 -1.347532 10 6 0 -1.522833 1.136766 -0.330043 11 8 0 -2.117475 0.000176 0.254673 12 8 0 -1.898303 2.224054 0.068206 13 8 0 -1.898761 -2.223679 0.067914 14 1 0 1.718980 2.511660 0.518368 15 1 0 1.719824 -2.511686 0.515854 16 1 0 2.307688 1.131414 -1.487970 17 1 0 3.647748 1.126019 -0.288676 18 1 0 2.312145 -1.130120 -1.487603 19 1 0 3.646224 -1.123836 -0.285611 20 1 0 0.370955 -1.233481 2.185520 21 1 0 0.371484 1.231438 2.186749 22 1 0 0.061863 1.381822 -1.933368 23 1 0 0.061108 -1.381786 -1.933335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448480 0.000000 3 C 2.426809 1.344357 0.000000 4 C 2.897856 2.489126 1.482161 0.000000 5 C 2.488461 2.898210 2.546930 1.521945 0.000000 6 C 1.342808 2.426003 2.818289 2.546822 1.482494 7 C 3.594333 3.101924 3.369684 4.142580 4.540420 8 C 3.466094 3.170682 3.022983 3.249162 3.550952 9 C 3.172061 3.465851 3.598044 3.551308 3.248833 10 C 3.103039 3.594033 4.214645 4.540726 4.141631 11 O 3.407136 3.406473 4.100075 4.832943 4.832248 12 O 3.534772 4.351166 5.150796 5.425111 4.759866 13 O 4.351276 3.533658 3.740762 4.761149 5.425076 14 H 2.135382 3.440573 3.921326 3.529415 2.193363 15 H 3.440365 2.135735 1.102216 2.193048 3.529030 16 H 3.229554 3.702316 3.299987 2.169210 1.123901 17 H 3.188291 3.664782 3.288477 2.165330 1.124226 18 H 3.702672 3.230378 2.124825 1.122139 2.168120 19 H 3.660309 3.185209 2.110766 1.122234 2.164012 20 H 2.187313 1.101281 2.140859 3.497745 3.998115 21 H 1.101369 2.186839 3.395604 3.997841 3.497212 22 H 3.556693 4.080240 4.079228 3.630463 2.995451 23 H 4.080554 3.555721 2.975064 2.996694 3.631082 6 7 8 9 10 6 C 0.000000 7 C 4.213125 0.000000 8 C 3.597104 1.496757 0.000000 9 C 3.022844 2.304042 1.349945 0.000000 10 C 3.368312 2.273253 2.304350 1.496939 0.000000 11 O 4.098294 1.409740 2.356487 2.356405 1.409727 12 O 3.739279 3.404810 3.505730 2.507089 1.217281 13 O 5.149252 1.217211 2.506717 3.505334 3.404745 14 H 1.103144 4.953706 4.321844 3.449459 3.622083 15 H 3.920394 3.622514 3.448249 4.321264 4.953945 16 H 2.125342 4.599796 3.363973 2.874409 4.001714 17 H 2.114826 5.644213 4.667920 4.330263 5.170758 18 H 3.299904 4.006009 2.878380 3.367028 4.602801 19 H 3.285606 5.169416 4.329043 4.666549 5.641936 20 H 3.394792 3.150352 3.687495 4.114616 3.941137 21 H 2.139570 3.940884 4.114648 3.688870 3.151451 22 H 2.974933 3.379959 2.218272 1.090633 2.267590 23 H 4.079021 2.267139 1.090096 2.217768 3.379722 11 12 13 14 15 11 O 0.000000 12 O 2.242418 0.000000 13 O 2.242375 4.447733 0.000000 14 H 4.592981 3.656514 5.976153 0.000000 15 H 4.593749 5.976493 3.657562 5.023347 0.000000 16 H 4.888617 4.615832 5.601040 2.505404 4.199176 17 H 5.899199 5.664956 6.489330 2.508280 4.194885 18 H 4.892304 5.603472 4.620307 4.199801 2.504678 19 H 5.897079 6.486550 5.664053 4.192551 2.505891 20 H 3.382657 4.646192 3.258276 4.315397 2.498207 21 H 3.382875 3.259670 4.645569 2.497641 4.315193 22 H 3.383191 2.925389 4.566051 3.167583 4.889472 23 H 3.382813 4.565910 2.924871 4.890635 3.166471 16 17 18 19 20 16 H 0.000000 17 H 1.798359 0.000000 18 H 2.261539 2.882954 0.000000 19 H 2.885048 2.249858 1.795714 0.000000 20 H 4.778932 4.735637 4.155807 4.104375 0.000000 21 H 4.154811 4.107645 4.779539 4.731152 2.464920 22 H 2.303219 3.953356 3.401813 4.673443 4.888823 23 H 3.400242 4.675251 2.308502 3.954059 4.133154 21 22 23 21 H 0.000000 22 H 4.134471 0.000000 23 H 4.888800 2.763608 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1838380 0.7415699 0.5926871 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.2849952112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000533 -0.000023 0.000195 Rot= 1.000000 0.000027 0.000035 -0.000006 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.851295393522E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 0.000980389 -0.000133754 0.001146760 2 6 0.002396655 -0.000941437 -0.000028280 3 6 0.000358315 0.000386655 0.002496771 4 6 0.000091265 0.000934042 0.001966558 5 6 0.000465626 -0.000203531 0.001165037 6 6 0.002190746 0.001172906 0.001086271 7 6 -0.001053568 0.000165889 -0.000723900 8 6 -0.002580012 0.000198651 -0.001757052 9 6 -0.002315612 0.000175483 -0.001764033 10 6 -0.001049918 -0.000138870 -0.000802559 11 8 -0.000517772 0.000007696 -0.000118187 12 8 -0.000701396 -0.000089646 -0.000124997 13 8 -0.000777893 -0.000069411 -0.000048494 14 1 -0.000039931 -0.000959265 0.000024047 15 1 0.000008962 0.000409722 0.000043084 16 1 -0.000290586 0.000205051 -0.000775075 17 1 0.001162085 0.000304630 0.000068347 18 1 -0.000671960 -0.000555033 -0.001745225 19 1 0.002554551 -0.000630367 0.000134772 20 1 0.000166898 0.000074406 -0.000069684 21 1 0.000176425 -0.000065828 -0.000007507 22 1 -0.000399697 -0.000255508 -0.000005109 23 1 -0.000153572 0.000007519 -0.000161549 ------------------------------------------------------------------- Cartesian Forces: Max 0.002580012 RMS 0.000982774 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 = 0.000018053 at pt 23 Maximum DWI gradient std dev = 0.465479982 at pt 55 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25794 NET REACTION COORDINATE UP TO THIS POINT = 6.70320 # 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 1.004247 0.723560 1.440037 2 6 0 1.005639 -0.725532 1.439635 3 6 0 1.732158 -1.409075 0.542533 4 6 0 2.605962 -0.760722 -0.464972 5 6 0 2.606088 0.761468 -0.463773 6 6 0 1.732106 1.409008 0.543399 7 6 0 -1.529468 -1.136441 -0.333793 8 6 0 -0.540447 -0.674342 -1.357921 9 6 0 -0.540029 0.674867 -1.357605 10 6 0 -1.529299 1.136683 -0.333799 11 8 0 -2.120418 0.000168 0.254303 12 8 0 -1.901599 2.223858 0.067251 13 8 0 -1.901746 -2.223677 0.067652 14 1 0 1.727806 2.509175 0.525071 15 1 0 1.726957 -2.508759 0.522132 16 1 0 2.305282 1.130602 -1.484461 17 1 0 3.658386 1.126709 -0.293791 18 1 0 2.300768 -1.128481 -1.487363 19 1 0 3.661777 -1.126818 -0.300193 20 1 0 0.379799 -1.232966 2.191160 21 1 0 0.377792 1.230088 2.191855 22 1 0 0.043726 1.380723 -1.947968 23 1 0 0.043634 -1.380508 -1.948116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449093 0.000000 3 C 2.425593 1.341586 0.000000 4 C 2.897869 2.487931 1.482890 0.000000 5 C 2.488338 2.897511 2.547090 1.522191 0.000000 6 C 1.342973 2.426367 2.818084 2.547188 1.482413 7 C 3.609126 3.121003 3.388286 4.154535 4.552119 8 C 3.488378 3.196767 3.052259 3.271805 3.572357 9 C 3.195929 3.489234 3.621625 3.571410 3.271772 10 C 3.120260 3.610931 4.229177 4.551674 4.154408 11 O 3.419473 3.421094 4.112345 4.840969 4.840978 12 O 3.546742 4.362840 5.160260 5.432227 4.768629 13 O 4.360555 3.546782 3.754243 4.769000 5.432686 14 H 2.132866 3.438209 3.918292 3.527545 2.191728 15 H 3.436968 2.131199 1.099885 2.191497 3.526935 16 H 3.226618 3.699276 3.299566 2.169533 1.126298 17 H 3.195801 3.670508 3.292415 2.167786 1.126777 18 H 3.698742 3.225995 2.126623 1.128571 2.170913 19 H 3.676243 3.200484 2.124450 1.129568 2.169530 20 H 2.186805 1.101796 2.139593 3.497693 3.997850 21 H 1.101928 2.187345 3.394076 3.998350 3.498181 22 H 3.582324 4.103345 4.103215 3.653782 3.025230 23 H 4.102373 3.582080 3.009195 3.024793 3.654793 6 7 8 9 10 6 C 0.000000 7 C 4.229261 0.000000 8 C 3.622135 1.496843 0.000000 9 C 3.052111 2.303914 1.349209 0.000000 10 C 3.388274 2.273124 2.303577 1.496699 0.000000 11 O 4.112219 1.409595 2.355958 2.356076 1.409593 12 O 3.754266 3.404545 3.504770 2.506683 1.217127 13 O 5.160195 1.217304 2.507156 3.505308 3.404687 14 H 1.100328 4.963668 4.338826 3.471632 3.637324 15 H 3.917828 3.635955 3.469986 4.336832 4.962365 16 H 2.125620 4.600961 3.372241 2.884369 4.003508 17 H 2.119230 5.660149 4.691093 4.354602 5.187849 18 H 3.299427 4.000187 2.880190 3.367347 4.596856 19 H 3.296315 5.191363 4.356857 4.692479 5.663200 20 H 3.394683 3.167018 3.708758 4.132752 3.954151 21 H 2.140931 3.951835 4.131698 3.708009 3.166173 22 H 3.009708 3.378849 2.216462 1.089739 2.267047 23 H 4.103655 2.267214 1.090023 2.216739 3.378814 11 12 13 14 15 11 O 0.000000 12 O 2.242246 0.000000 13 O 2.242351 4.447534 0.000000 14 H 4.601875 3.669276 5.981869 0.000000 15 H 4.600949 5.980886 3.668148 5.017935 0.000000 16 H 4.887536 4.615287 5.599940 2.504429 4.195930 17 H 5.913043 5.678691 6.501599 2.511750 4.196758 18 H 4.884069 5.595971 4.612878 4.196512 2.504495 19 H 5.917038 6.504859 5.682534 4.200208 2.515851 20 H 3.394572 4.654610 3.270511 4.312376 2.495624 21 H 3.392324 3.270649 4.651561 2.497352 4.311287 22 H 3.382225 2.925111 4.565006 3.197726 4.905378 23 H 3.382312 4.564766 2.925535 4.907415 3.195098 16 17 18 19 20 16 H 0.000000 17 H 1.802387 0.000000 18 H 2.259089 2.890263 0.000000 19 H 2.887648 2.253538 1.806024 0.000000 20 H 4.775367 4.742592 4.151213 4.121830 0.000000 21 H 4.152158 4.117210 4.774654 4.748670 2.463055 22 H 2.322076 3.983290 3.406244 4.700343 4.906801 23 H 3.411115 4.699932 2.317426 3.983838 4.155524 21 22 23 21 H 0.000000 22 H 4.156011 0.000000 23 H 4.905735 2.761231 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1810388 0.7360644 0.5899396 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.7156026455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000171 0.000026 -0.000046 Rot= 1.000000 -0.000032 -0.000139 0.000010 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.856102940370E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 0.001250586 -0.000199845 0.001425892 2 6 0.000075008 0.001339002 0.002409793 3 6 0.003211484 0.000089743 -0.000562411 4 6 0.002235678 -0.000872706 -0.000753644 5 6 0.001624992 -0.000075721 0.000148757 6 6 0.001591133 -0.000714487 0.000977873 7 6 -0.001125012 -0.000094780 -0.000670527 8 6 -0.002319476 -0.000763303 -0.001662617 9 6 -0.002501695 0.000484326 -0.001695700 10 6 -0.001038270 -0.000095899 -0.000700854 11 8 -0.000644416 -0.000029148 0.000082641 12 8 -0.000795257 0.000170868 -0.000028133 13 8 -0.000647420 0.000194714 -0.000188943 14 1 0.000194787 0.000915919 0.000077412 15 1 0.000299498 -0.001281307 0.000083469 16 1 0.000204394 -0.000112643 0.000535469 17 1 -0.000587931 -0.000179228 -0.000077247 18 1 0.000692008 0.000535395 0.001788781 19 1 -0.002461962 0.000622670 -0.000162452 20 1 0.000381714 0.000112016 -0.000200159 21 1 0.000476193 -0.000178380 -0.000337056 22 1 0.000009074 0.000228595 -0.000279341 23 1 -0.000125111 -0.000095802 -0.000211003 ------------------------------------------------------------------- Cartesian Forces: Max 0.003211484 RMS 0.001024402 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 = 0.000018943 at pt 23 Maximum DWI gradient std dev = 0.498235116 at pt 55 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 6.96102 # 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 1.013023 0.723351 1.445648 2 6 0 1.012291 -0.724430 1.444520 3 6 0 1.742501 -1.409518 0.547137 4 6 0 2.613087 -0.760357 -0.461312 5 6 0 2.612420 0.761407 -0.461389 6 6 0 1.742291 1.409041 0.549580 7 6 0 -1.536156 -1.136513 -0.337829 8 6 0 -0.553874 -0.675533 -1.368263 9 6 0 -0.554002 0.675177 -1.368453 10 6 0 -1.535949 1.136671 -0.337911 11 8 0 -2.122971 0.000135 0.254474 12 8 0 -1.904739 2.223855 0.067123 13 8 0 -1.905338 -2.223473 0.066777 14 1 0 1.745808 2.511696 0.537130 15 1 0 1.749985 -2.513920 0.535861 16 1 0 2.305661 1.130212 -1.479774 17 1 0 3.664698 1.127345 -0.297311 18 1 0 2.313795 -1.129515 -1.478088 19 1 0 3.660189 -1.124570 -0.289428 20 1 0 0.394035 -1.234105 2.197685 21 1 0 0.394653 1.231741 2.199328 22 1 0 0.024931 1.381251 -1.964369 23 1 0 0.025315 -1.381819 -1.964148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447782 0.000000 3 C 2.426642 1.344562 0.000000 4 C 2.897946 2.489184 1.481992 0.000000 5 C 2.489239 2.898381 2.546919 1.521764 0.000000 6 C 1.343480 2.426009 2.818561 2.546857 1.482773 7 C 3.624665 3.137063 3.406946 4.168088 4.563775 8 C 3.511429 3.219785 3.079095 3.295360 3.593415 9 C 3.221342 3.510697 3.645458 3.593621 3.294909 10 C 3.138339 3.624126 4.244364 4.563819 4.167137 11 O 3.431675 3.430900 4.124882 4.849840 4.849322 12 O 3.558816 4.370203 5.170510 5.440176 4.777322 13 O 4.370570 3.557789 3.768288 4.778677 5.440459 14 H 2.135546 3.440047 3.921229 3.529220 2.193529 15 H 3.442492 2.138253 1.104484 2.194147 3.530731 16 H 3.224057 3.696485 3.297840 2.169338 1.125711 17 H 3.198827 3.674004 3.292963 2.167072 1.126109 18 H 3.697750 3.224848 2.122808 1.122357 2.167588 19 H 3.665077 3.190305 2.111531 1.121882 2.164324 20 H 2.186399 1.099667 2.138560 3.495554 3.996746 21 H 1.099488 2.185822 3.394507 3.996112 3.495586 22 H 3.610730 4.126657 4.128692 3.680247 3.055855 23 H 4.127228 3.609058 3.042375 3.056353 3.680327 6 7 8 9 10 6 C 0.000000 7 C 4.244473 0.000000 8 C 3.646360 1.496387 0.000000 9 C 3.080644 2.304134 1.350710 0.000000 10 C 3.407152 2.273184 2.304382 1.496400 0.000000 11 O 4.124603 1.409662 2.356241 2.356106 1.409691 12 O 3.767959 3.404690 3.505941 2.506745 1.217386 13 O 5.170440 1.217162 2.506374 3.505448 3.404524 14 H 1.102731 4.984603 4.367778 3.506162 3.664194 15 H 3.922993 3.668692 3.509005 4.370938 4.988753 16 H 2.124479 4.604523 3.383798 2.897778 4.007725 17 H 2.119487 5.672351 4.711014 4.375983 5.200814 18 H 3.298837 4.015266 2.905458 3.390161 4.610437 19 H 3.286557 5.196584 4.373082 4.707737 5.667046 20 H 3.394152 3.188102 3.731825 4.154692 3.971733 21 H 2.137576 3.971626 4.155129 3.733466 3.189647 22 H 3.044674 3.379609 2.218269 1.090330 2.267494 23 H 4.129859 2.267879 1.090586 2.218488 3.380085 11 12 13 14 15 11 O 0.000000 12 O 2.242243 0.000000 13 O 2.242103 4.447327 0.000000 14 H 4.621178 3.691917 5.997826 0.000000 15 H 4.625953 6.001936 3.696726 5.025618 0.000000 16 H 4.888504 4.616970 5.601030 2.507955 4.201340 17 H 5.922177 5.688038 6.510440 2.508956 4.197512 18 H 4.895179 5.606139 4.624331 4.200254 2.508076 19 H 5.916564 6.504422 5.684150 4.191717 2.502053 20 H 3.410973 4.667027 3.287359 4.314599 2.497637 21 H 3.411413 3.289041 4.666501 2.495358 4.316714 22 H 3.382932 2.925845 4.565690 3.239879 4.939566 23 H 3.383373 4.566404 2.925826 4.937200 3.241324 16 17 18 19 20 16 H 0.000000 17 H 1.801446 0.000000 18 H 2.259742 2.883156 0.000000 19 H 2.887164 2.251934 1.796027 0.000000 20 H 4.771584 4.743278 4.148220 4.106762 0.000000 21 H 4.147053 4.115495 4.773052 4.733902 2.465846 22 H 2.345119 4.011415 3.432101 4.722253 4.929404 23 H 3.427083 4.724337 2.353095 4.010384 4.180745 21 22 23 21 H 0.000000 22 H 4.182753 0.000000 23 H 4.929668 2.763070 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1780864 0.7306001 0.5870930 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.1264685977 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000622 -0.000027 0.000203 Rot= 1.000000 0.000039 -0.000017 -0.000015 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.860532831550E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 0.002471457 0.000509786 -0.000212009 2 6 0.003328722 -0.001546384 -0.000937555 3 6 0.000430394 -0.000695372 0.002860951 4 6 -0.000287653 0.000911546 0.001762715 5 6 0.000693556 0.000550629 0.000521116 6 6 0.001871752 0.000264859 0.001225659 7 6 -0.000972389 0.000048405 -0.000454638 8 6 -0.002125866 0.001297433 -0.002068258 9 6 -0.002155376 -0.001296751 -0.001984065 10 6 -0.001128774 0.000241175 -0.000294741 11 8 -0.000553189 0.000044535 -0.000125013 12 8 -0.000638659 -0.000308549 -0.000289157 13 8 -0.000801820 -0.000138696 -0.000096205 14 1 -0.000008967 -0.000761070 0.000018687 15 1 -0.000274242 0.001966894 -0.000033750 16 1 0.000066166 -0.000065287 0.000123276 17 1 -0.000226473 -0.000043871 0.000004936 18 1 -0.000637745 -0.000531100 -0.001774578 19 1 0.002656497 -0.000655942 0.000162140 20 1 -0.000609129 -0.000284427 0.000654900 21 1 -0.000707101 0.000376708 0.000786284 22 1 -0.000149926 -0.000120887 0.000015665 23 1 -0.000241236 0.000236368 0.000133639 ------------------------------------------------------------------- Cartesian Forces: Max 0.003328722 RMS 0.001096324 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 = 0.000024030 at pt 23 Maximum DWI gradient std dev = 0.546993500 at pt 27 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25759 NET REACTION COORDINATE UP TO THIS POINT = 7.21861 # 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 1.023616 0.723954 1.450548 2 6 0 1.024197 -0.725602 1.450402 3 6 0 1.753356 -1.409614 0.555849 4 6 0 2.618509 -0.760712 -0.458822 5 6 0 2.618187 0.761468 -0.457343 6 6 0 1.751576 1.408780 0.555547 7 6 0 -1.542236 -1.136439 -0.340948 8 6 0 -0.567616 -0.674158 -1.379398 9 6 0 -0.567477 0.674321 -1.379544 10 6 0 -1.542106 1.136721 -0.340884 11 8 0 -2.125834 0.000195 0.254529 12 8 0 -1.908192 2.223716 0.066012 13 8 0 -1.908460 -2.223462 0.066110 14 1 0 1.755189 2.509941 0.543141 15 1 0 1.753278 -2.508558 0.539838 16 1 0 2.312017 1.130962 -1.473520 17 1 0 3.668011 1.126261 -0.292101 18 1 0 2.304582 -1.128185 -1.477920 19 1 0 3.675157 -1.126477 -0.302804 20 1 0 0.399024 -1.232281 2.204093 21 1 0 0.399396 1.230452 2.204916 22 1 0 0.008611 1.380604 -1.978215 23 1 0 0.007655 -1.380243 -1.977916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449556 0.000000 3 C 2.425926 1.341555 0.000000 4 C 2.897173 2.487610 1.482943 0.000000 5 C 2.486788 2.896839 2.547173 1.522181 0.000000 6 C 1.341619 2.425992 2.818395 2.547001 1.481882 7 C 3.640619 3.156628 3.426338 4.179338 4.574354 8 C 3.534873 3.247197 3.110143 3.317582 3.613938 9 C 3.247069 3.535790 3.670803 3.613525 3.317606 10 C 3.156348 3.641822 4.260050 4.574373 4.178806 11 O 3.445768 3.446678 4.138414 4.857638 4.857164 12 O 3.572355 4.383368 5.181501 5.447319 4.785413 13 O 4.381894 3.572160 3.783000 4.786297 5.447417 14 H 2.132683 3.438926 3.919576 3.527949 2.191550 15 H 3.436703 2.130638 1.099061 2.191098 3.526402 16 H 3.221150 3.695218 3.299237 2.168405 1.123780 17 H 3.192413 3.668170 3.288705 2.165621 1.123614 18 H 3.694214 3.221262 2.125857 1.127895 2.170418 19 H 3.678180 3.203440 2.123858 1.128995 2.169194 20 H 2.187418 1.102549 2.140647 3.498515 3.997870 21 H 1.102390 2.187651 3.394492 3.998087 3.497229 22 H 3.635634 4.150053 4.153424 3.702075 3.083224 23 H 4.148998 3.635282 3.077060 3.083508 3.703234 6 7 8 9 10 6 C 0.000000 7 C 4.258056 0.000000 8 C 3.668964 1.497320 0.000000 9 C 3.108378 2.303843 1.348480 0.000000 10 C 3.424317 2.273160 2.303786 1.497508 0.000000 11 O 4.136307 1.409652 2.356378 2.356505 1.409590 12 O 3.781225 3.404436 3.504858 2.507543 1.217021 13 O 5.179633 1.217142 2.507529 3.505040 3.404510 14 H 1.101236 4.995069 4.385210 3.530013 3.679591 15 H 3.917370 3.676806 3.526335 4.381855 4.992323 16 H 2.123297 4.612927 3.399942 2.916992 4.017109 17 H 2.114485 5.680569 4.729086 4.396150 5.210356 18 H 3.298029 4.011331 2.909530 3.392260 4.606480 19 H 3.296128 5.217542 4.400542 4.733095 5.687122 20 H 3.394452 3.202328 3.753306 4.172734 3.982093 21 H 2.140236 3.981649 4.172525 3.753995 3.203016 22 H 3.075495 3.379538 2.216454 1.090468 2.268272 23 H 4.151908 2.267436 1.089824 2.215866 3.378867 11 12 13 14 15 11 O 0.000000 12 O 2.242086 0.000000 13 O 2.242188 4.447178 0.000000 14 H 4.630816 3.705393 6.004581 0.000000 15 H 4.628472 6.002107 3.703245 5.018500 0.000000 16 H 4.894825 4.623250 5.606697 2.505706 4.196654 17 H 5.927518 5.694444 6.515058 2.504214 4.191686 18 H 4.889090 5.600574 4.618807 4.197914 2.506135 19 H 5.935614 6.521780 5.702303 4.198266 2.512730 20 H 3.419752 4.673173 3.298165 4.313023 2.496523 21 H 3.419697 3.299461 4.672281 2.497351 4.311111 22 H 3.383272 2.926403 4.565492 3.268512 4.950761 23 H 3.382484 4.564716 2.925844 4.954103 3.264870 16 17 18 19 20 16 H 0.000000 17 H 1.798469 0.000000 18 H 2.259164 2.889227 0.000000 19 H 2.885266 2.252775 1.805375 0.000000 20 H 4.771718 4.741306 4.147192 4.126594 0.000000 21 H 4.147157 4.114583 4.770344 4.751251 2.462733 22 H 2.371227 4.037187 3.437412 4.747212 4.946846 23 H 3.445381 4.745812 2.364191 4.039922 4.202887 21 22 23 21 H 0.000000 22 H 4.204027 0.000000 23 H 4.946238 2.760847 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1753453 0.7252324 0.5843833 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.5856419036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000297 0.000006 0.000053 Rot= 1.000000 -0.000031 -0.000104 0.000012 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.865028003467E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 0.000032209 -0.001115563 0.002625151 2 6 -0.000068613 0.001334381 0.002683590 3 6 0.002617256 0.000769503 -0.000637440 4 6 0.002031927 -0.000873142 -0.000355991 5 6 0.000756179 -0.001018613 0.000981616 6 6 0.001902653 0.000751812 0.000430570 7 6 -0.000989620 0.000212611 -0.000862328 8 6 -0.002409519 -0.001283485 -0.001292554 9 6 -0.002249239 0.001558912 -0.001362733 10 6 -0.000833674 -0.000386164 -0.001065859 11 8 -0.000377067 -0.000040705 0.000014517 12 8 -0.000707837 0.000223739 -0.000054887 13 8 -0.000634236 0.000009152 -0.000144860 14 1 0.000011324 0.000361460 -0.000030959 15 1 0.000298065 -0.001794581 0.000059364 16 1 -0.000386131 0.000296510 -0.000939591 17 1 0.001472163 0.000362046 0.000046901 18 1 0.000470407 0.000393897 0.001412632 19 1 -0.002107839 0.000543603 -0.000169051 20 1 0.000740346 0.000323280 -0.000591494 21 1 0.000648329 -0.000332773 -0.000507157 22 1 -0.000236810 -0.000090424 0.000007997 23 1 0.000019729 -0.000205453 -0.000247433 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683590 RMS 0.001051133 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 = 0.000023256 at pt 23 Maximum DWI gradient std dev = 0.548918054 at pt 55 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25752 NET REACTION COORDINATE UP TO THIS POINT = 7.47612 # 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 1.030961 0.722975 1.457611 2 6 0 1.031554 -0.724905 1.456095 3 6 0 1.761951 -1.409034 0.559748 4 6 0 2.625455 -0.760584 -0.454505 5 6 0 2.624846 0.761345 -0.455713 6 6 0 1.764483 1.409809 0.563878 7 6 0 -1.549105 -1.136422 -0.345501 8 6 0 -0.581109 -0.675037 -1.389390 9 6 0 -0.581052 0.675273 -1.389095 10 6 0 -1.548841 1.136581 -0.345607 11 8 0 -2.128262 0.000087 0.254237 12 8 0 -1.911389 2.223622 0.065260 13 8 0 -1.911658 -2.223456 0.065506 14 1 0 1.769120 2.510695 0.552810 15 1 0 1.770028 -2.511933 0.549675 16 1 0 2.299964 1.128096 -1.473704 17 1 0 3.684017 1.129075 -0.309938 18 1 0 2.314758 -1.129681 -1.469096 19 1 0 3.674852 -1.125128 -0.293430 20 1 0 0.414749 -1.234170 2.210958 21 1 0 0.411358 1.229990 2.212792 22 1 0 -0.010884 1.380687 -1.993073 23 1 0 -0.009619 -1.381026 -1.993270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447881 0.000000 3 C 2.426101 1.343484 0.000000 4 C 2.898197 2.488411 1.481498 0.000000 5 C 2.490532 2.898712 2.546821 1.521930 0.000000 6 C 1.344825 2.426982 2.818848 2.547348 1.483339 7 C 3.655859 3.174097 3.443382 4.192861 4.586451 8 C 3.557896 3.271078 3.134935 3.341164 3.634982 9 C 3.271788 3.557542 3.692153 3.635496 3.340119 10 C 3.174594 3.656460 4.273309 4.586485 4.191967 11 O 3.457075 3.457530 4.148821 4.866083 4.865756 12 O 3.584412 4.391941 5.189811 5.455144 4.794486 13 O 4.390720 3.583558 3.795123 4.795394 5.455325 14 H 2.135295 3.439336 3.919742 3.528350 2.193082 15 H 3.440232 2.135511 1.102974 2.192569 3.529287 16 H 3.219798 3.691367 3.295666 2.170673 1.129760 17 H 3.213698 3.686689 3.300408 2.170775 1.130628 18 H 3.694061 3.219814 2.121284 1.123459 2.167736 19 H 3.670394 3.195003 2.113695 1.122529 2.165094 20 H 2.185787 1.099826 2.138229 3.495168 3.997217 21 H 1.100578 2.186058 3.394275 3.997385 3.498583 22 H 3.664048 4.173362 4.176408 3.728608 3.113540 23 H 4.173513 3.662330 3.107595 3.113898 3.727499 6 7 8 9 10 6 C 0.000000 7 C 4.276696 0.000000 8 C 3.696437 1.496529 0.000000 9 C 3.139297 2.304008 1.350311 0.000000 10 C 3.446728 2.273002 2.303899 1.496090 0.000000 11 O 4.151706 1.409525 2.356054 2.355903 1.409667 12 O 3.797756 3.404390 3.505407 2.506457 1.217338 13 O 5.192591 1.217381 2.506927 3.505568 3.404482 14 H 1.100951 5.011890 4.409604 3.558522 3.701920 15 H 3.921772 3.702703 3.558370 4.409613 5.012791 16 H 2.125522 4.606106 3.399849 2.917613 4.010733 17 H 2.127670 5.702570 4.755138 4.422820 5.232986 18 H 3.299212 4.023922 2.932422 3.413206 4.617961 19 H 3.287917 5.224229 4.417795 4.749174 5.692541 20 H 3.394890 3.225176 3.777151 4.194994 4.001522 21 H 2.140608 3.998522 4.194024 3.777060 3.224363 22 H 3.113001 3.378824 2.217113 1.089720 2.266945 23 H 4.180336 2.268258 1.090730 2.218092 3.379696 11 12 13 14 15 11 O 0.000000 12 O 2.242065 0.000000 13 O 2.242026 4.447079 0.000000 14 H 4.645631 3.723743 6.016459 0.000000 15 H 4.646955 6.017721 3.724573 5.022629 0.000000 16 H 4.885425 4.615635 5.598198 2.510006 4.198178 17 H 5.947731 5.713789 6.533912 2.513969 4.202289 18 H 4.897620 5.608851 4.627520 4.199781 2.506549 19 H 5.936513 6.522950 5.704757 4.191318 2.502481 20 H 3.437885 4.687352 3.315694 4.313674 2.495860 21 H 3.434861 3.315773 4.683325 2.497852 4.314386 22 H 3.382270 2.925610 4.565143 3.305579 4.978926 23 H 3.383403 4.565936 2.926773 4.979150 3.303432 16 17 18 19 20 16 H 0.000000 17 H 1.808301 0.000000 18 H 2.257830 2.884527 0.000000 19 H 2.891432 2.254282 1.797795 0.000000 20 H 4.765613 4.756885 4.142916 4.112435 0.000000 21 H 4.143365 4.133359 4.769411 4.741111 2.464163 22 H 2.381925 4.067991 3.461952 4.769963 4.969157 23 H 3.449611 4.772543 2.395968 4.065743 4.228143 21 22 23 21 H 0.000000 22 H 4.229693 0.000000 23 H 4.968460 2.761714 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1723337 0.7198086 0.5815590 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.9876404416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000398 0.000005 0.000095 Rot= 1.000000 0.000026 -0.000062 -0.000004 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.868951466979E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 0.003430177 0.001615952 -0.000869795 2 6 0.002472373 -0.000564661 -0.000099269 3 6 0.000680620 -0.000682371 0.002123380 4 6 0.000093799 0.001235047 0.001033339 5 6 0.001846930 0.001803964 -0.000803666 6 6 0.000792713 -0.002022246 0.001614285 7 6 -0.001039676 -0.000463965 -0.000205113 8 6 -0.001845492 0.000819066 -0.001944018 9 6 -0.002082874 -0.001364527 -0.001907699 10 6 -0.001216411 0.000411068 -0.000013585 11 8 -0.000549447 0.000042189 -0.000084557 12 8 -0.000631754 -0.000275516 -0.000311238 13 8 -0.000588308 0.000366045 -0.000372527 14 1 0.000169816 0.000299476 0.000134716 15 1 -0.000101471 0.000879522 -0.000020021 16 1 0.000919931 -0.000661560 0.002321671 17 1 -0.003280267 -0.000860153 -0.000181197 18 1 -0.000389550 -0.000349600 -0.001280421 19 1 0.002090167 -0.000557893 0.000138349 20 1 -0.000536119 -0.000311604 0.000577060 21 1 -0.000125041 0.000170081 0.000144607 22 1 0.000149631 0.000197776 -0.000189639 23 1 -0.000259747 0.000273910 0.000195339 ------------------------------------------------------------------- Cartesian Forces: Max 0.003430177 RMS 0.001162430 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 = 0.000030141 at pt 30 Maximum DWI gradient std dev = 0.655338971 at pt 27 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25670 NET REACTION COORDINATE UP TO THIS POINT = 7.73282 # 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 1.044014 0.724111 1.462838 2 6 0 1.042614 -0.724579 1.462696 3 6 0 1.773160 -1.410094 0.568144 4 6 0 2.630610 -0.760269 -0.453139 5 6 0 2.629415 0.761507 -0.451468 6 6 0 1.769427 1.407971 0.566775 7 6 0 -1.554855 -1.136515 -0.348533 8 6 0 -0.594452 -0.674906 -1.399743 9 6 0 -0.594447 0.674561 -1.400202 10 6 0 -1.554905 1.136684 -0.348580 11 8 0 -2.130601 0.000214 0.254288 12 8 0 -1.914581 2.223621 0.064253 13 8 0 -1.915260 -2.223153 0.063785 14 1 0 1.783311 2.511477 0.562365 15 1 0 1.785362 -2.512700 0.560637 16 1 0 2.317749 1.131069 -1.462162 17 1 0 3.675508 1.126265 -0.291453 18 1 0 2.307687 -1.127837 -1.468743 19 1 0 3.687853 -1.126299 -0.306050 20 1 0 0.425467 -1.232487 2.220224 21 1 0 0.429734 1.232168 2.221109 22 1 0 -0.029267 1.380789 -2.009692 23 1 0 -0.030088 -1.380627 -2.008965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448691 0.000000 3 C 2.426306 1.343075 0.000000 4 C 2.896832 2.488660 1.483412 0.000000 5 C 2.485852 2.896621 2.547279 1.521777 0.000000 6 C 1.340454 2.424603 2.818067 2.546197 1.481321 7 C 3.673842 3.193287 3.462777 4.203643 4.595780 8 C 3.582763 3.297880 3.165228 3.362197 3.654563 9 C 3.299092 3.582422 3.718297 3.654676 3.361687 10 C 3.194657 3.673162 4.289810 4.596509 4.202365 11 O 3.473155 3.472012 4.162550 4.873183 4.871900 12 O 3.599702 4.403695 5.201655 5.461689 4.801213 13 O 4.404659 3.598846 3.810496 4.803350 5.461478 14 H 2.133563 3.439664 3.921588 3.528949 2.192292 15 H 3.441004 2.136062 1.102699 2.193900 3.529477 16 H 3.216153 3.691097 3.297913 2.166373 1.120364 17 H 3.188106 3.665350 3.284958 2.162629 1.119359 18 H 3.690630 3.218130 2.124688 1.127314 2.169788 19 H 3.680064 3.207356 2.123866 1.128440 2.169159 20 H 2.187352 1.101221 2.139436 3.497501 3.996415 21 H 1.100199 2.186246 3.393911 3.995655 3.493249 22 H 3.693456 4.199878 4.205117 3.752590 3.143272 23 H 4.199647 3.692360 3.145483 3.144003 3.753331 6 7 8 9 10 6 C 0.000000 7 C 4.285213 0.000000 8 C 3.713960 1.496830 0.000000 9 C 3.161453 2.303994 1.349467 0.000000 10 C 3.458707 2.273199 2.304186 1.497313 0.000000 11 O 4.158082 1.409620 2.356132 2.356237 1.409412 12 O 3.806538 3.404454 3.505351 2.507383 1.217058 13 O 5.197593 1.216832 2.506694 3.504932 3.404175 14 H 1.103603 5.028015 4.433584 3.588825 3.723380 15 H 3.920707 3.725255 3.589442 4.434750 5.030115 16 H 2.119886 4.623761 3.427296 2.948410 4.029583 17 H 2.109278 5.699134 4.764985 4.434622 5.230735 18 H 3.295964 4.021713 2.938081 3.416975 4.615456 19 H 3.296165 5.242890 4.442753 4.772667 5.710465 20 H 3.392954 3.244903 3.802012 4.217171 4.016664 21 H 2.136003 4.018994 4.218585 3.804440 3.248262 22 H 3.142327 3.379894 2.217510 1.090717 2.268579 23 H 4.201068 2.267496 1.089817 2.216504 3.379172 11 12 13 14 15 11 O 0.000000 12 O 2.241945 0.000000 13 O 2.241880 4.446774 0.000000 14 H 4.660479 3.742377 6.028659 0.000000 15 H 4.662977 6.030647 3.745037 5.024178 0.000000 16 H 4.900291 4.629927 5.612280 2.507959 4.201453 17 H 5.939421 5.707872 6.526981 2.495641 4.188170 18 H 4.892825 5.604453 4.624028 4.200592 2.511782 19 H 5.952934 6.538070 5.721428 4.197004 2.508530 20 H 3.452236 4.697735 3.333264 4.313873 2.498497 21 H 3.455635 3.336289 4.700244 2.494040 4.314966 22 H 3.383370 2.926776 4.565596 3.343557 5.005869 23 H 3.382483 4.565101 2.925750 5.004861 3.343696 16 17 18 19 20 16 H 0.000000 17 H 1.792789 0.000000 18 H 2.258939 2.887546 0.000000 19 H 2.882619 2.252645 1.804636 0.000000 20 H 4.767294 4.736559 4.142726 4.127529 0.000000 21 H 4.140206 4.105999 4.765642 4.750184 2.464659 22 H 2.422939 4.091758 3.470906 4.796339 4.992812 23 H 3.481372 4.792264 2.412662 4.097278 4.256232 21 22 23 21 H 0.000000 22 H 4.258221 0.000000 23 H 4.993162 2.761416 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1696158 0.7147506 0.5789668 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.4694857623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000618 -0.000014 0.000228 Rot= 1.000000 -0.000008 -0.000097 -0.000009 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.872692888897E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 -0.000206215 -0.001640310 0.002512627 2 6 0.001872141 -0.000677942 0.000851980 3 6 0.002126869 -0.000014931 0.000584032 4 6 0.001226526 -0.001536333 0.000109009 5 6 -0.000814165 -0.002115056 0.002037302 6 6 0.002772271 0.003187190 0.000178064 7 6 -0.000777112 0.000581998 -0.000798744 8 6 -0.002222234 0.000354311 -0.001594366 9 6 -0.002088181 0.000212752 -0.001608683 10 6 -0.000655066 -0.000232883 -0.000848314 11 8 -0.000469432 -0.000039117 0.000104980 12 8 -0.000691170 0.000128893 -0.000147550 13 8 -0.000834220 -0.000570517 0.000071305 14 1 -0.000319547 -0.001139622 -0.000245933 15 1 -0.000158912 0.000835859 -0.000035979 16 1 -0.001134807 0.000875633 -0.003029778 17 1 0.004212701 0.001141020 0.000339255 18 1 0.000329740 0.000300449 0.001011233 19 1 -0.001799961 0.000504763 -0.000118078 20 1 0.000060046 0.000128878 -0.000084606 21 1 -0.000439571 0.000153081 0.000553494 22 1 -0.000168287 -0.000264770 0.000252311 23 1 0.000178586 -0.000173345 -0.000093560 ------------------------------------------------------------------- Cartesian Forces: Max 0.004212701 RMS 0.001244681 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 = 0.000045746 at pt 23 Maximum DWI gradient std dev = 0.709377834 at pt 26 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25660 NET REACTION COORDINATE UP TO THIS POINT = 7.98942 # 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 1.051941 0.723437 1.469863 2 6 0 1.053436 -0.725848 1.468461 3 6 0 1.781700 -1.409121 0.572912 4 6 0 2.636055 -0.760838 -0.449554 5 6 0 2.635913 0.761378 -0.449425 6 6 0 1.784076 1.410272 0.576376 7 6 0 -1.561235 -1.136413 -0.352088 8 6 0 -0.608106 -0.674152 -1.410836 9 6 0 -0.608097 0.674267 -1.410849 10 6 0 -1.560886 1.136592 -0.352204 11 8 0 -2.132961 0.000082 0.254860 12 8 0 -1.917937 2.223432 0.063105 13 8 0 -1.918001 -2.223461 0.063738 14 1 0 1.790492 2.509383 0.566730 15 1 0 1.788671 -2.508194 0.563073 16 1 0 2.305250 1.129451 -1.464056 17 1 0 3.695233 1.127983 -0.308856 18 1 0 2.313633 -1.128433 -1.462491 19 1 0 3.689063 -1.125809 -0.301018 20 1 0 0.435684 -1.232854 2.226981 21 1 0 0.434987 1.229573 2.229902 22 1 0 -0.046402 1.379946 -2.022872 23 1 0 -0.046164 -1.380584 -2.022580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449286 0.000000 3 C 2.425875 1.341357 0.000000 4 C 2.897697 2.486903 1.481766 0.000000 5 C 2.488790 2.897302 2.546747 1.522216 0.000000 6 C 1.343906 2.427480 2.819396 2.547964 1.482889 7 C 3.688799 3.212393 3.479254 4.215187 4.607292 8 C 3.606583 3.324717 3.191646 3.384694 3.675420 9 C 3.325154 3.607137 3.739912 3.675341 3.384601 10 C 3.212086 3.690282 4.302252 4.606955 4.214660 11 O 3.484692 3.486105 4.172718 4.880441 4.880343 12 O 3.612358 4.416144 5.209861 5.468777 4.810180 13 O 4.413837 3.611860 3.822329 4.810630 5.469071 14 H 2.133239 3.438471 3.918519 3.527344 2.191536 15 H 3.436346 2.130037 1.099139 2.190142 3.526056 16 H 3.216133 3.689014 3.296618 2.170677 1.128845 17 H 3.211617 3.684376 3.297881 2.170091 1.129742 18 H 3.690527 3.215688 2.122405 1.124777 2.168306 19 H 3.675614 3.199618 2.117087 1.124319 2.166247 20 H 2.186338 1.101828 2.139807 3.496894 3.997639 21 H 1.102028 2.187679 3.394401 3.998239 3.498868 22 H 3.719753 4.222962 4.225984 3.775428 3.170674 23 H 4.222546 3.718220 3.174662 3.170614 3.775759 6 7 8 9 10 6 C 0.000000 7 C 4.305665 0.000000 8 C 3.743844 1.497694 0.000000 9 C 3.195819 2.303912 1.348419 0.000000 10 C 3.482231 2.273005 2.303755 1.497425 0.000000 11 O 4.175546 1.409566 2.356760 2.356761 1.409770 12 O 3.824863 3.404141 3.504875 2.507615 1.217041 13 O 5.212695 1.217319 2.508097 3.505294 3.404482 14 H 1.099172 5.036877 4.449599 3.609944 3.736406 15 H 3.918491 3.733788 3.606184 4.446226 5.034057 16 H 2.124581 4.617394 3.426874 2.949172 4.022844 17 H 2.125051 5.723619 4.793826 4.465298 5.256305 18 H 3.298853 4.030838 2.957295 3.433496 4.623307 19 H 3.290973 5.250557 4.461093 4.789320 5.716909 20 H 3.395404 3.263217 3.825619 4.237971 4.031471 21 H 2.141691 4.031062 4.238771 3.827722 3.264878 22 H 3.179254 3.379098 2.215721 1.089980 2.268042 23 H 4.230038 2.268392 1.090438 2.216392 3.379454 11 12 13 14 15 11 O 0.000000 12 O 2.241939 0.000000 13 O 2.242070 4.446893 0.000000 14 H 4.667691 3.753378 6.033717 0.000000 15 H 4.665366 6.031351 3.750978 5.017578 0.000000 16 H 4.891612 4.622156 5.604644 2.508641 4.196256 17 H 5.963034 5.731146 6.548236 2.510569 4.197263 18 H 4.898472 5.609690 4.629815 4.198228 2.506438 19 H 5.955887 6.541288 5.725126 4.191919 2.503823 20 H 3.465159 4.708269 3.346754 4.312339 2.495127 21 H 3.465083 3.349480 4.706619 2.498289 4.310647 22 H 3.383166 2.926672 4.565235 3.369843 5.017194 23 H 3.383443 4.565363 2.926933 5.020924 3.365074 16 17 18 19 20 16 H 0.000000 17 H 1.807357 0.000000 18 H 2.257901 2.886365 0.000000 19 H 2.890293 2.253814 1.800232 0.000000 20 H 4.764401 4.756960 4.141232 4.121494 0.000000 21 H 4.141646 4.133378 4.766893 4.747883 2.462428 22 H 2.430080 4.123247 3.489377 4.816356 5.012023 23 H 3.484448 4.819523 2.438426 4.120753 4.279342 21 22 23 21 H 0.000000 22 H 4.282573 0.000000 23 H 5.012786 2.760530 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1664684 0.7093855 0.5761951 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.8858625802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000504 0.000008 0.000163 Rot= 1.000000 -0.000007 -0.000143 0.000012 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.876980332258E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 0.002510253 0.000545453 0.000684290 2 6 0.000076852 0.001668534 0.002488509 3 6 0.001608371 0.000307944 0.000037767 4 6 0.000793872 0.001063145 0.000544166 5 6 0.002094294 0.001244360 -0.000590242 6 6 0.000396018 -0.002679750 0.001078061 7 6 -0.000908423 -0.000174595 -0.000633138 8 6 -0.002175882 -0.001389322 -0.001168590 9 6 -0.002186170 0.001043840 -0.001140570 10 6 -0.000941746 -0.000278014 -0.000749427 11 8 -0.000117368 0.000028683 -0.000197431 12 8 -0.000590647 0.000080459 -0.000172713 13 8 -0.000435739 0.000446711 -0.000409733 14 1 0.000239932 0.001520618 0.000138193 15 1 0.000188849 -0.001792394 -0.000044080 16 1 0.000696508 -0.000555773 0.001821586 17 1 -0.002636851 -0.000719812 -0.000255666 18 1 -0.000209605 -0.000171662 -0.000456531 19 1 0.000857473 -0.000266167 0.000019696 20 1 0.000374706 0.000098208 -0.000352648 21 1 0.000419645 -0.000267020 -0.000615809 22 1 0.000052043 0.000151537 -0.000094117 23 1 -0.000106383 0.000095016 0.000068429 ------------------------------------------------------------------- Cartesian Forces: Max 0.002679750 RMS 0.001034813 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= -0.0000821927 Current lowest Hessian eigenvalue = 0.0001932973 Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000033897 at pt 24 Maximum DWI gradient std dev = 0.621314874 at pt 27 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25756 NET REACTION COORDINATE UP TO THIS POINT = 8.24697 # 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 1.064009 0.723666 1.476942 2 6 0 1.062306 -0.724072 1.476215 3 6 0 1.793088 -1.409818 0.579852 4 6 0 2.642647 -0.760268 -0.446904 5 6 0 2.641738 0.761490 -0.446327 6 6 0 1.790542 1.408140 0.580018 7 6 0 -1.568270 -1.136465 -0.357142 8 6 0 -0.621745 -0.675420 -1.419740 9 6 0 -0.621656 0.675209 -1.419824 10 6 0 -1.568378 1.136537 -0.357297 11 8 0 -2.135592 0.000170 0.253699 12 8 0 -1.921500 2.223551 0.062097 13 8 0 -1.922223 -2.223105 0.061620 14 1 0 1.805839 2.511684 0.576801 15 1 0 1.807512 -2.513297 0.574336 16 1 0 2.312969 1.129313 -1.456835 17 1 0 3.694308 1.128066 -0.303349 18 1 0 2.310632 -1.127734 -1.458901 19 1 0 3.698634 -1.126738 -0.307853 20 1 0 0.450184 -1.233205 2.235115 21 1 0 0.449013 1.231069 2.236016 22 1 0 -0.062762 1.380802 -2.035749 23 1 0 -0.062898 -1.380590 -2.035589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447739 0.000000 3 C 2.426536 1.344528 0.000000 4 C 2.897472 2.489413 1.482530 0.000000 5 C 2.487895 2.897873 2.547122 1.521759 0.000000 6 C 1.341949 2.424835 2.817959 2.546104 1.481916 7 C 3.708483 3.232830 3.500201 4.228641 4.618913 8 C 3.631801 3.350366 3.220113 3.407326 3.696291 9 C 3.351875 3.630531 3.765239 3.696328 3.406594 10 C 3.234866 3.707308 4.319910 4.619376 4.227726 11 O 3.501031 3.499374 4.186761 4.888833 4.887999 12 O 3.628320 4.426207 5.221839 5.476651 4.818637 13 O 4.427660 3.627063 3.838428 4.820428 5.476820 14 H 2.134847 3.439754 3.921524 3.529007 2.192874 15 H 3.441718 2.137766 1.103587 2.193967 3.530144 16 H 3.214264 3.688085 3.296294 2.167755 1.124504 17 H 3.201788 3.677594 3.291738 2.166196 1.123710 18 H 3.687943 3.214991 2.122249 1.126678 2.168895 19 H 3.681132 3.208624 2.121147 1.126385 2.168320 20 H 2.186539 1.099927 2.138802 3.496254 3.996480 21 H 1.100851 2.185407 3.394658 3.996939 3.496214 22 H 3.747057 4.246193 4.251247 3.798401 3.197519 23 H 4.246845 3.745647 3.207191 3.198233 3.798595 6 7 8 9 10 6 C 0.000000 7 C 4.316816 0.000000 8 C 3.762896 1.495856 0.000000 9 C 3.217958 2.303808 1.350629 0.000000 10 C 3.497810 2.273002 2.303929 1.496017 0.000000 11 O 4.183706 1.409582 2.355537 2.355495 1.409389 12 O 3.835674 3.404444 3.505601 2.506601 1.217451 13 O 5.219128 1.217140 2.506192 3.505192 3.404099 14 H 1.103655 5.056269 4.476268 3.640314 3.761504 15 H 3.921478 3.762874 3.640800 4.477064 5.058247 16 H 2.121189 4.626779 3.445430 2.969782 4.034091 17 H 2.117334 5.729373 4.809076 4.480975 5.262969 18 H 3.295200 4.032348 2.967315 3.442447 4.624627 19 H 3.294653 5.267144 4.483934 4.811279 5.732912 20 H 3.393024 3.286839 3.849431 4.260218 4.051033 21 H 2.138547 4.049582 4.259786 3.849737 3.286956 22 H 3.205888 3.379483 2.218102 1.090682 2.267982 23 H 4.248960 2.267802 1.090342 2.217586 3.379210 11 12 13 14 15 11 O 0.000000 12 O 2.241867 0.000000 13 O 2.241734 4.446656 0.000000 14 H 4.684760 3.773725 6.048312 0.000000 15 H 4.687046 6.050261 3.775978 5.024982 0.000000 16 H 4.898019 4.629821 5.610816 2.510738 4.201160 17 H 5.964075 5.733318 6.550494 2.501075 4.194026 18 H 4.896333 5.608519 4.629134 4.200507 2.511368 19 H 5.968539 6.553412 5.738690 4.195640 2.505424 20 H 3.483312 4.721870 3.366347 4.314163 2.497832 21 H 3.482079 3.366048 4.720389 2.496787 4.315899 22 H 3.382949 2.926789 4.565599 3.405287 5.047224 23 H 3.382810 4.565581 2.926637 5.046440 3.404874 16 17 18 19 20 16 H 0.000000 17 H 1.799619 0.000000 18 H 2.257049 2.887645 0.000000 19 H 2.886172 2.254813 1.803182 0.000000 20 H 4.762557 4.748025 4.137408 4.126797 0.000000 21 H 4.137854 4.122005 4.762561 4.752953 2.464275 22 H 2.458147 4.144956 3.501214 4.839575 5.033530 23 H 3.504185 4.838452 2.455637 4.147125 4.303939 21 22 23 21 H 0.000000 22 H 4.304917 0.000000 23 H 5.032835 2.761392 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1638803 0.7040699 0.5733352 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.3288019224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000334 -0.000004 0.000080 Rot= 1.000000 0.000009 -0.000017 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.880798129120E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 0.000594091 0.000001237 0.001160900 2 6 0.003573642 -0.001998081 -0.000972523 3 6 0.000396515 0.000192023 0.002126256 4 6 0.000643261 -0.000735385 0.000105749 5 6 0.000045095 -0.000603572 0.000725401 6 6 0.002077731 0.002125418 0.000805421 7 6 -0.001109193 -0.000272765 0.000009188 8 6 -0.001402681 0.001814287 -0.002045696 9 6 -0.001426092 -0.001546632 -0.002120661 10 6 -0.001095469 0.000797004 0.000228059 11 8 -0.000637934 -0.000026831 0.000050107 12 8 -0.000526420 -0.000556366 -0.000502364 13 8 -0.000679822 -0.000023248 -0.000230841 14 1 -0.000246638 -0.001294855 -0.000151106 15 1 -0.000183323 0.001473568 0.000013024 16 1 -0.000240331 0.000222960 -0.000711893 17 1 0.001175112 0.000334209 0.000093714 18 1 0.000241144 0.000164382 0.000490221 19 1 -0.000554797 0.000187487 -0.000044615 20 1 -0.000462814 -0.000177413 0.000468478 21 1 0.000030020 0.000107256 0.000205556 22 1 -0.000159698 -0.000257625 0.000210220 23 1 -0.000051399 0.000072942 0.000087405 ------------------------------------------------------------------- Cartesian Forces: Max 0.003573642 RMS 0.000979599 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 = 0.000018325 at pt 22 Maximum DWI gradient std dev = 0.503974551 at pt 55 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25775 NET REACTION COORDINATE UP TO THIS POINT = 8.50472 # 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 1.074425 0.723603 1.483354 2 6 0 1.076245 -0.725990 1.482501 3 6 0 1.800463 -1.409040 0.585417 4 6 0 2.647025 -0.760628 -0.443870 5 6 0 2.646916 0.761440 -0.443622 6 6 0 1.802023 1.409892 0.587618 7 6 0 -1.574552 -1.136480 -0.359716 8 6 0 -0.635108 -0.674039 -1.431264 9 6 0 -0.635239 0.673912 -1.431498 10 6 0 -1.574138 1.136682 -0.359672 11 8 0 -2.138004 0.000104 0.254700 12 8 0 -1.925556 2.223242 0.059874 13 8 0 -1.925820 -2.223222 0.060269 14 1 0 1.810021 2.509340 0.579305 15 1 0 1.811143 -2.509405 0.577379 16 1 0 2.312442 1.129121 -1.453852 17 1 0 3.703049 1.127836 -0.307516 18 1 0 2.315232 -1.128275 -1.453641 19 1 0 3.701718 -1.125982 -0.305525 20 1 0 0.458546 -1.232638 2.242033 21 1 0 0.461277 1.230348 2.244240 22 1 0 -0.078279 1.379640 -2.047853 23 1 0 -0.077807 -1.380339 -2.047286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449594 0.000000 3 C 2.425198 1.340078 0.000000 4 C 2.896585 2.485851 1.482072 0.000000 5 C 2.487448 2.896448 2.546839 1.522068 0.000000 6 C 1.342659 2.426842 2.818934 2.547382 1.482495 7 C 3.724768 3.254072 3.515436 4.239111 4.629248 8 C 3.656625 3.379564 3.246419 3.428534 3.715874 9 C 3.379613 3.657908 3.786724 3.715720 3.428717 10 C 3.253040 3.726618 4.331492 4.628725 4.238532 11 O 3.514647 3.516547 4.196020 4.895224 4.895176 12 O 3.643501 4.442144 5.229999 5.483223 4.826788 13 O 4.439642 3.643740 3.850176 4.827448 5.483797 14 H 2.132431 3.438248 3.918397 3.527060 2.191330 15 H 3.437423 2.130701 1.100446 2.190861 3.526951 16 H 3.213146 3.686704 3.295907 2.168677 1.125889 17 H 3.206288 3.679801 3.294375 2.167965 1.126138 18 H 3.687139 3.212141 2.121691 1.124673 2.168219 19 H 3.677461 3.201584 2.118649 1.124722 2.166573 20 H 2.186728 1.102331 2.139214 3.496614 3.997256 21 H 1.100768 2.187622 3.392857 3.995925 3.495926 22 H 3.772073 4.269661 4.270892 3.818480 3.222176 23 H 4.268446 3.770862 3.234168 3.221753 3.818779 6 7 8 9 10 6 C 0.000000 7 C 4.333902 0.000000 8 C 3.789230 1.498207 0.000000 9 C 3.249422 2.304028 1.347951 0.000000 10 C 3.517167 2.273163 2.304083 1.498165 0.000000 11 O 4.197874 1.409543 2.357041 2.357029 1.409684 12 O 3.851610 3.403967 3.504709 2.507894 1.216604 13 O 5.232058 1.216875 2.508102 3.504905 3.404261 14 H 1.099508 5.062519 4.489426 3.659428 3.770729 15 H 3.919321 3.771736 3.658874 4.489307 5.062819 16 H 2.122960 4.630205 3.455423 2.982706 4.037671 17 H 2.120076 5.743076 4.830028 4.504456 5.277452 18 H 3.297334 4.040688 2.985186 3.457405 4.631846 19 H 3.291991 5.276559 4.503288 4.828730 5.740839 20 H 3.394847 3.303306 3.873141 4.280903 4.063785 21 H 2.138745 4.065349 4.282298 3.875953 3.306364 22 H 3.237616 3.379275 2.215364 1.090023 2.268606 23 H 4.273391 2.268833 1.090379 2.215824 3.379711 11 12 13 14 15 11 O 0.000000 12 O 2.241748 0.000000 13 O 2.241876 4.446464 0.000000 14 H 4.689193 3.782353 6.051698 0.000000 15 H 4.690151 6.052163 3.783410 5.018745 0.000000 16 H 4.899010 4.631316 5.611918 2.508218 4.197150 17 H 5.975430 5.745962 6.561175 2.505705 4.194266 18 H 4.901325 5.613170 4.634367 4.197660 2.507323 19 H 5.973632 6.558737 5.745165 4.192494 2.503528 20 H 3.494455 4.731687 3.380318 4.312024 2.496142 21 H 3.496860 3.384415 4.732347 2.495383 4.311185 22 H 3.383392 2.926877 4.564888 3.426930 5.058303 23 H 3.383664 4.565096 2.927011 5.058900 3.425169 16 17 18 19 20 16 H 0.000000 17 H 1.802186 0.000000 18 H 2.257398 2.886117 0.000000 19 H 2.886907 2.253819 1.800144 0.000000 20 H 4.761764 4.753824 4.137171 4.125481 0.000000 21 H 4.136779 4.126869 4.761783 4.749110 2.462988 22 H 2.476114 4.170206 3.517332 4.858212 5.051267 23 H 3.516083 4.859281 2.478424 4.169321 4.325245 21 22 23 21 H 0.000000 22 H 4.328448 0.000000 23 H 5.052078 2.759980 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1610169 0.6989474 0.5706512 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.8061946050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000328 -0.000029 0.000107 Rot= 1.000000 0.000007 -0.000115 0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.884417869250E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 0.001899943 -0.000515912 0.001081316 2 6 -0.001350559 0.002265883 0.003491857 3 6 0.002698805 -0.001136934 -0.001111813 4 6 0.000856935 0.000575581 0.000631485 5 6 0.001126553 0.000199582 0.000446752 6 6 0.000682179 -0.001563290 0.000279604 7 6 -0.000563879 0.000646004 -0.001217033 8 6 -0.001968319 -0.001739334 -0.000585358 9 6 -0.001958416 0.001553170 -0.000453351 10 6 -0.000559326 -0.001146098 -0.001476039 11 8 -0.000051688 0.000008335 -0.000167219 12 8 -0.000747075 0.000778040 0.000116448 13 8 -0.000624262 -0.000279688 -0.000104187 14 1 0.000212611 0.001353975 0.000086472 15 1 0.000070895 -0.000909300 -0.000061296 16 1 -0.000026145 -0.000002738 0.000169835 17 1 -0.000317909 -0.000143983 -0.000074029 18 1 -0.000269382 -0.000173008 -0.000552665 19 1 0.000563425 -0.000173912 0.000052950 20 1 0.000715073 0.000270594 -0.000417116 21 1 -0.000067399 -0.000047463 0.000124426 22 1 -0.000097372 0.000143117 -0.000194662 23 1 -0.000224690 0.000037380 -0.000066376 ------------------------------------------------------------------- Cartesian Forces: Max 0.003491857 RMS 0.000977385 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 = 0.000015688 at pt 23 Maximum DWI gradient std dev = 0.489360668 at pt 56 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25760 NET REACTION COORDINATE UP TO THIS POINT = 8.76233 # 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 1.085635 0.723521 1.491588 2 6 0 1.083356 -0.723876 1.490881 3 6 0 1.813068 -1.410436 0.591819 4 6 0 2.654417 -0.760536 -0.441256 5 6 0 2.653308 0.761330 -0.440269 6 6 0 1.809629 1.408470 0.591892 7 6 0 -1.581769 -1.136278 -0.365611 8 6 0 -0.648345 -0.675101 -1.439547 9 6 0 -0.648018 0.675389 -1.439354 10 6 0 -1.582017 1.136369 -0.365897 11 8 0 -2.140911 0.000154 0.252729 12 8 0 -1.928681 2.223617 0.059341 13 8 0 -1.929122 -2.223209 0.059225 14 1 0 1.824861 2.512131 0.588256 15 1 0 1.822828 -2.511545 0.583975 16 1 0 2.312429 1.129260 -1.448936 17 1 0 3.709303 1.128261 -0.309337 18 1 0 2.312282 -1.127057 -1.450925 19 1 0 3.711633 -1.127305 -0.311918 20 1 0 0.477063 -1.232988 2.253244 21 1 0 0.474185 1.230605 2.254140 22 1 0 -0.095559 1.381046 -2.060656 23 1 0 -0.096335 -1.380224 -2.060952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447399 0.000000 3 C 2.427451 1.346164 0.000000 4 C 2.898170 2.490528 1.482391 0.000000 5 C 2.488192 2.898263 2.547112 1.521867 0.000000 6 C 1.342675 2.425398 2.818909 2.546694 1.481871 7 C 3.744741 3.274070 3.537902 4.253490 4.641376 8 C 3.681628 3.404200 3.275014 3.451394 3.736684 9 C 3.405627 3.679929 3.812254 3.736865 3.450263 10 C 3.276746 3.743308 4.350867 4.642338 4.252548 11 O 3.531095 3.528901 4.211734 4.904635 4.903486 12 O 3.658923 4.450774 5.243144 5.491863 4.835547 13 O 4.452375 3.656866 3.866296 4.837223 5.491414 14 H 2.135788 3.440393 3.922587 3.529648 2.193056 15 H 3.439894 2.136600 1.101180 2.192868 3.528524 16 H 3.211904 3.686089 3.296073 2.168803 1.126490 17 H 3.207924 3.683313 3.294355 2.167428 1.125570 18 H 3.686148 3.213571 2.121868 1.127309 2.168808 19 H 3.684299 3.212582 2.121663 1.126478 2.168748 20 H 2.185957 1.099083 2.139329 3.496342 3.996043 21 H 1.101132 2.184868 3.395735 3.997902 3.496947 22 H 3.800789 4.293478 4.297774 3.843332 3.250534 23 H 4.294570 3.799735 3.268627 3.251778 3.843618 6 7 8 9 10 6 C 0.000000 7 C 4.346739 0.000000 8 C 3.809154 1.495761 0.000000 9 C 3.271605 2.303682 1.350490 0.000000 10 C 3.534779 2.272648 2.303452 1.495716 0.000000 11 O 4.207750 1.409420 2.355318 2.355380 1.409272 12 O 3.863035 3.404384 3.505495 2.506630 1.217831 13 O 5.239379 1.217603 2.506659 3.505543 3.404112 14 H 1.103772 5.081917 4.515217 3.687812 3.796043 15 H 3.920045 3.792671 3.684272 4.511706 5.079617 16 H 2.120317 4.633685 3.467274 2.995052 4.042243 17 H 2.121201 5.755584 4.849597 4.524189 5.291629 18 H 3.294641 4.042477 2.994947 3.465879 4.633136 19 H 3.296156 5.293682 4.526085 4.850503 5.757592 20 H 3.393100 3.332648 3.900575 4.306157 4.088223 21 H 2.139654 4.085606 4.305243 3.899937 3.331883 22 H 3.265961 3.379189 2.217903 1.090495 2.267516 23 H 4.295008 2.267202 1.089981 2.217269 3.378417 11 12 13 14 15 11 O 0.000000 12 O 2.241925 0.000000 13 O 2.241795 4.446826 0.000000 14 H 4.706374 3.801587 6.065947 0.000000 15 H 4.704210 6.063895 3.799425 5.023678 0.000000 16 H 4.899263 4.632443 5.612873 2.510021 4.198558 17 H 5.984443 5.755223 6.569629 2.504375 4.195829 18 H 4.899385 5.611923 4.633746 4.199944 2.509420 19 H 5.986841 6.571123 5.758200 4.197109 2.507254 20 H 3.518024 4.748572 3.403525 4.314471 2.496447 21 H 3.515449 3.402496 4.745774 2.498361 4.314160 22 H 3.382614 2.926542 4.565797 3.461806 5.081983 23 H 3.382138 4.565173 2.926582 5.085246 3.458137 16 17 18 19 20 16 H 0.000000 17 H 1.802761 0.000000 18 H 2.256318 2.888140 0.000000 19 H 2.888368 2.255569 1.804306 0.000000 20 H 4.759718 4.752861 4.135229 4.129608 0.000000 21 H 4.135479 4.128908 4.760744 4.756623 2.463595 22 H 2.497199 4.196189 3.529880 4.883096 5.076495 23 H 3.531885 4.882984 2.497530 4.198059 4.354624 21 22 23 21 H 0.000000 22 H 4.354849 0.000000 23 H 5.075622 2.761270 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1581521 0.6936091 0.5677207 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.2064844468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000562 0.000060 0.000236 Rot= 1.000000 -0.000012 -0.000032 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.887602747924E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 0.001028374 0.000668230 0.000596751 2 6 0.005363351 -0.002824080 -0.002616309 3 6 -0.001553713 0.002737594 0.003097018 4 6 0.000520918 -0.000558851 -0.000036120 5 6 0.000435609 -0.000036522 -0.000227472 6 6 0.001570860 0.001515773 0.001335941 7 6 -0.001256495 -0.001256548 0.000633902 8 6 -0.001244815 0.001791522 -0.001842456 9 6 -0.001247143 -0.001605859 -0.002078088 10 6 -0.001204215 0.001745103 0.000938296 11 8 -0.000785935 -0.000014020 -0.000003411 12 8 -0.000344319 -0.001309207 -0.000885026 13 8 -0.000398240 0.000906514 -0.000702335 14 1 -0.000193926 -0.001454412 -0.000061128 15 1 0.000151732 -0.000048633 0.000167639 16 1 0.000265882 -0.000163781 0.000253463 17 1 -0.000151327 0.000038687 0.000059653 18 1 0.000415131 0.000225907 0.000790077 19 1 -0.000691947 0.000218645 -0.000079698 20 1 -0.000830572 -0.000416819 0.000701966 21 1 0.000162836 0.000095662 -0.000014762 22 1 -0.000094688 -0.000180180 0.000084354 23 1 0.000082643 -0.000074723 -0.000112253 ------------------------------------------------------------------- Cartesian Forces: Max 0.005363351 RMS 0.001250039 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 = 0.000022930 at pt 30 Maximum DWI gradient std dev = 0.571297086 at pt 27 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25674 NET REACTION COORDINATE UP TO THIS POINT = 9.01907 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.097721 0.723527 1.498579 2 6 0 1.101348 -0.726124 1.497750 3 6 0 1.816073 -1.407900 0.595825 4 6 0 2.656741 -0.760360 -0.438817 5 6 0 2.657519 0.761504 -0.438447 6 6 0 1.819758 1.409873 0.599054 7 6 0 -1.587241 -1.136619 -0.366859 8 6 0 -0.660906 -0.674314 -1.450067 9 6 0 -0.661211 0.673707 -1.450532 10 6 0 -1.586568 1.136762 -0.366780 11 8 0 -2.142851 0.000094 0.253892 12 8 0 -1.933030 2.222916 0.056034 13 8 0 -1.933505 -2.222915 0.056261 14 1 0 1.829165 2.509396 0.591828 15 1 0 1.834673 -2.511750 0.592615 16 1 0 2.317025 1.129067 -1.445116 17 1 0 3.713253 1.127618 -0.309011 18 1 0 2.317821 -1.127818 -1.445320 19 1 0 3.711557 -1.126523 -0.308489 20 1 0 0.490236 -1.232750 2.263072 21 1 0 0.489405 1.229671 2.264099 22 1 0 -0.114827 1.379019 -2.075958 23 1 0 -0.113786 -1.380804 -2.075159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449656 0.000000 3 C 2.423628 1.337579 0.000000 4 C 2.895854 2.484092 1.482065 0.000000 5 C 2.487264 2.895438 2.546383 1.521864 0.000000 6 C 1.342220 2.426160 2.817778 2.547083 1.482779 7 C 3.761518 3.297542 3.547238 4.261235 4.650375 8 C 3.706918 3.434800 3.295337 3.469410 3.754583 9 C 3.434178 3.709247 3.828525 3.753521 3.470735 10 C 3.294804 3.764533 4.356590 4.648648 4.261248 11 O 3.545971 3.549564 4.215738 4.908586 4.909444 12 O 3.676215 4.470217 5.246901 5.496437 4.842869 13 O 4.466557 3.678125 3.874882 4.842987 5.498090 14 H 2.132261 3.437878 3.917320 3.526814 2.191521 15 H 3.439606 2.132016 1.104012 2.192491 3.529073 16 H 3.211932 3.685114 3.294328 2.167483 1.124466 17 H 3.204946 3.677335 3.293459 2.167379 1.124885 18 H 3.685467 3.209802 2.120489 1.123806 2.167655 19 H 3.676999 3.199376 2.118919 1.124143 2.166225 20 H 2.186437 1.102655 2.137343 3.495298 3.996545 21 H 1.101023 2.187899 3.391160 3.995413 3.496234 22 H 3.831091 4.322280 4.316679 3.865070 3.278517 23 H 4.320598 3.830253 3.295337 3.276947 3.866322 6 7 8 9 10 6 C 0.000000 7 C 4.361795 0.000000 8 C 3.833592 1.498386 0.000000 9 C 3.301205 2.304161 1.348021 0.000000 10 C 3.551124 2.273381 2.304421 1.498407 0.000000 11 O 4.220058 1.409309 2.356791 2.356708 1.409503 12 O 3.878058 3.403658 3.504366 2.507451 1.215952 13 O 5.251548 1.216129 2.507329 3.504223 3.403933 14 H 1.099587 5.087665 4.528333 3.707150 3.803983 15 H 3.921657 3.810652 3.711689 4.533324 5.092835 16 H 2.122442 4.641041 3.481419 3.012851 4.049803 17 H 2.118861 5.764143 4.866440 4.543682 5.300143 18 H 3.296575 4.051254 3.013055 3.481401 4.640670 19 H 3.291784 5.299129 4.541599 4.864791 5.761595 20 H 3.394119 3.352863 3.927389 4.330274 4.104123 21 H 2.138851 4.102893 4.329365 3.928294 3.352584 22 H 3.301403 3.378973 2.214976 1.089568 2.268480 23 H 4.321792 2.269137 1.090509 2.216044 3.380205 11 12 13 14 15 11 O 0.000000 12 O 2.241453 0.000000 13 O 2.241573 4.445831 0.000000 14 H 4.710384 3.810940 6.069538 0.000000 15 H 4.716438 6.074584 3.817102 5.021150 0.000000 16 H 4.904254 4.638203 5.617555 2.508477 4.200067 17 H 5.990169 5.763111 6.576121 2.504118 4.193685 18 H 4.904804 5.617047 4.639801 4.197390 2.510355 19 H 5.988291 6.573659 5.762104 4.192121 2.500707 20 H 3.534099 4.762864 3.424173 4.311549 2.496754 21 H 3.532926 3.424950 4.760819 2.495825 4.312985 22 H 3.382679 2.926331 4.563757 3.489118 5.104892 23 H 3.383558 4.564913 2.926343 5.101131 3.491783 16 17 18 19 20 16 H 0.000000 17 H 1.800053 0.000000 18 H 2.256885 2.885381 0.000000 19 H 2.885191 2.254142 1.798579 0.000000 20 H 4.760883 4.751294 4.135608 4.123242 0.000000 21 H 4.136253 4.126076 4.760320 4.748907 2.462422 22 H 2.524746 4.223684 3.549607 4.903357 5.100454 23 H 3.550387 4.904864 2.524561 4.221259 4.382581 21 22 23 21 H 0.000000 22 H 4.384461 0.000000 23 H 5.099763 2.759824 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1556564 0.6888964 0.5652955 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.7443828558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000414 -0.000073 0.000210 Rot= 1.000000 0.000010 -0.000173 -0.000005 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.890553590474E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 0.001534852 -0.000464785 0.001453006 2 6 -0.003652058 0.003495967 0.005539469 3 6 0.005328945 -0.005021447 -0.002611204 4 6 0.000451083 0.000560444 0.000623833 5 6 0.000575642 0.000018980 0.001153427 6 6 0.000866977 -0.001230693 -0.000089311 7 6 0.000101811 0.001858620 -0.001916557 8 6 -0.001932186 -0.001502935 -0.000615560 9 6 -0.002017563 0.001138843 -0.000234885 10 6 -0.000028118 -0.002297088 -0.002169734 11 8 -0.000227873 0.000035941 0.000184192 12 8 -0.001074337 0.001934462 0.000632851 13 8 -0.001059466 -0.001626482 0.000498934 14 1 0.000168241 0.001289106 0.000040185 15 1 -0.000352711 0.001373504 -0.000289690 16 1 -0.000381849 0.000288293 -0.000605080 17 1 0.000472897 0.000047049 0.000012428 18 1 -0.000475116 -0.000295833 -0.001108285 19 1 0.000885999 -0.000279995 0.000199410 20 1 0.000769899 0.000359496 -0.000479672 21 1 0.000033936 -0.000138433 -0.000035308 22 1 0.000170227 0.000341389 -0.000272752 23 1 -0.000159231 0.000115598 0.000090300 ------------------------------------------------------------------- Cartesian Forces: Max 0.005539469 RMS 0.001582571 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000037925 at pt 23 Maximum DWI gradient std dev = 0.692875658 at pt 27 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25565 NET REACTION COORDINATE UP TO THIS POINT = 9.27472 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.108110 0.723714 1.506533 2 6 0 1.104223 -0.723763 1.506409 3 6 0 1.832771 -1.412040 0.603441 4 6 0 2.664231 -0.760619 -0.436684 5 6 0 2.662658 0.761389 -0.435705 6 6 0 1.826799 1.408580 0.602312 7 6 0 -1.593441 -1.136143 -0.372756 8 6 0 -0.674493 -0.674723 -1.459814 9 6 0 -0.673976 0.675029 -1.459494 10 6 0 -1.593781 1.136237 -0.372901 11 8 0 -2.145024 0.000178 0.253243 12 8 0 -1.935143 2.223807 0.056809 13 8 0 -1.935476 -2.223434 0.056782 14 1 0 1.842649 2.511706 0.599482 15 1 0 1.838720 -2.509149 0.593663 16 1 0 2.313666 1.129427 -1.442282 17 1 0 3.720691 1.128197 -0.313442 18 1 0 2.314660 -1.127204 -1.444030 19 1 0 3.723014 -1.126473 -0.314753 20 1 0 0.508054 -1.232508 2.277243 21 1 0 0.511162 1.231838 2.277921 22 1 0 -0.134215 1.381387 -2.091902 23 1 0 -0.135607 -1.380158 -2.091990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447482 0.000000 3 C 2.429435 1.349021 0.000000 4 C 2.898422 2.492106 1.482408 0.000000 5 C 2.488037 2.899345 2.548005 1.522009 0.000000 6 C 1.342823 2.426190 2.820627 2.546809 1.481552 7 C 3.780102 3.313413 3.573235 4.274679 4.660362 8 C 3.732629 3.459005 3.329720 3.493029 3.774625 9 C 3.460566 3.730307 3.859448 3.775030 3.491236 10 C 3.317026 3.777649 4.380436 4.661845 4.273374 11 O 3.560494 3.556982 4.235546 4.917697 4.916086 12 O 3.689630 4.475183 5.264539 5.504960 4.849847 13 O 4.477820 3.686489 3.893185 4.851870 5.504048 14 H 2.135230 3.440356 3.923760 3.529412 2.192632 15 H 3.437809 2.135461 1.097169 2.190991 3.526314 16 H 3.211461 3.686712 3.297772 2.169423 1.127140 17 H 3.209594 3.686125 3.295105 2.167700 1.126468 18 H 3.686120 3.214500 2.122613 1.127532 2.169010 19 H 3.684833 3.215101 2.120765 1.126826 2.168641 20 H 2.186518 1.099283 2.142129 3.498167 3.997252 21 H 1.099807 2.184337 3.397149 3.996833 3.494856 22 H 3.863242 4.348934 4.351683 3.893486 3.309061 23 H 4.349997 3.862189 3.337796 3.311036 3.893558 6 7 8 9 10 6 C 0.000000 7 C 4.373147 0.000000 8 C 3.853437 1.496353 0.000000 9 C 3.323103 2.303641 1.349752 0.000000 10 C 3.567292 2.272380 2.303486 1.496475 0.000000 11 O 4.228572 1.409732 2.356379 2.356454 1.409453 12 O 3.887721 3.404490 3.505833 2.507675 1.218190 13 O 5.257741 1.218069 2.507718 3.505932 3.404229 14 H 1.103243 5.104779 4.553025 3.734457 3.827074 15 H 3.917758 3.820843 3.728020 4.546217 5.099525 16 H 2.120220 4.641356 3.490610 3.022049 4.051143 17 H 2.122274 5.776742 4.886955 4.564197 5.314810 18 H 3.294803 4.052279 3.023247 3.490019 4.641809 19 H 3.295927 5.316780 4.566542 4.887675 5.778542 20 H 3.394087 3.383498 3.959184 4.358795 4.129397 21 H 2.137710 4.130711 4.360208 3.960159 3.386263 22 H 3.332432 3.379758 2.217887 1.090974 2.268347 23 H 4.345959 2.267287 1.089808 2.216683 3.378429 11 12 13 14 15 11 O 0.000000 12 O 2.242134 0.000000 13 O 2.242087 4.447241 0.000000 14 H 4.725378 3.827414 6.081965 0.000000 15 H 4.720469 6.077100 3.822883 5.020860 0.000000 16 H 4.902033 4.636521 5.616412 2.510250 4.196413 17 H 6.000014 5.772859 6.585038 2.504909 4.194633 18 H 4.903112 5.616282 4.638730 4.200048 2.507685 19 H 6.002152 6.586135 5.775801 4.196182 2.507504 20 H 3.557374 4.779713 3.447205 4.314529 2.496983 21 H 3.559723 3.449892 4.781046 2.495611 4.312090 22 H 3.383903 2.927452 4.566850 3.525502 5.122598 23 H 3.382780 4.565548 2.927091 5.128755 3.519279 16 17 18 19 20 16 H 0.000000 17 H 1.803884 0.000000 18 H 2.256632 2.888249 0.000000 19 H 2.889060 2.254671 1.805195 0.000000 20 H 4.761705 4.754536 4.137968 4.131059 0.000000 21 H 4.135144 4.126376 4.761365 4.753901 2.464348 22 H 2.545115 4.252919 3.565075 4.932123 5.131704 23 H 3.566381 4.932151 2.547087 4.255807 4.418857 21 22 23 21 H 0.000000 22 H 4.419754 0.000000 23 H 5.131954 2.761545 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1519295 0.6837784 0.5625158 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.0977853802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000758 0.000027 0.000300 Rot= 1.000000 0.000016 -0.000156 0.000007 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.893058261498E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 0.001981426 0.000062488 0.000203370 2 6 0.007892778 -0.004292076 -0.004573926 3 6 -0.004573479 0.007341709 0.004965227 4 6 0.000711164 -0.000536141 0.000126724 5 6 0.000601385 -0.000017439 -0.000768506 6 6 0.001377068 0.000980874 0.001420043 7 6 -0.001454932 -0.001916095 0.001090343 8 6 -0.001693484 0.001011919 -0.001468513 9 6 -0.001592085 -0.000519183 -0.001908129 10 6 -0.001214163 0.002253023 0.001205336 11 8 -0.000212668 -0.000082083 -0.000538397 12 8 -0.000021718 -0.002100667 -0.001255448 13 8 -0.000003527 0.001905452 -0.001154629 14 1 -0.000133981 -0.001116133 -0.000056231 15 1 0.000463511 -0.002591465 0.000333386 16 1 0.000417404 -0.000323860 0.000577963 17 1 -0.000735918 -0.000070686 0.000044966 18 1 0.000439078 0.000252572 0.000984276 19 1 -0.000841527 0.000261872 -0.000225496 20 1 -0.000918319 -0.000344475 0.000215902 21 1 -0.000731265 0.000389237 0.000373290 22 1 -0.000078924 -0.000389524 0.000443422 23 1 0.000322178 -0.000159320 -0.000034974 ------------------------------------------------------------------- Cartesian Forces: Max 0.007892778 RMS 0.001957258 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000063536 at pt 30 Maximum DWI gradient std dev = 0.776318038 at pt 35 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25462 NET REACTION COORDINATE UP TO THIS POINT = 9.52934 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.121868 0.723367 1.514816 2 6 0 1.125698 -0.725925 1.513702 3 6 0 1.831768 -1.406641 0.606198 4 6 0 2.665350 -0.760470 -0.434991 5 6 0 2.666138 0.761266 -0.434989 6 6 0 1.837159 1.409685 0.610023 7 6 0 -1.598472 -1.136641 -0.373886 8 6 0 -0.686501 -0.674508 -1.467876 9 6 0 -0.686733 0.674380 -1.468144 10 6 0 -1.597929 1.136689 -0.374084 11 8 0 -2.146864 0.000003 0.252189 12 8 0 -1.939546 2.222779 0.052858 13 8 0 -1.939901 -2.222815 0.053271 14 1 0 1.853992 2.511019 0.607374 15 1 0 1.855428 -2.512726 0.606149 16 1 0 2.315692 1.128468 -1.438954 17 1 0 3.722672 1.127949 -0.314772 18 1 0 2.316346 -1.128097 -1.438918 19 1 0 3.722221 -1.126845 -0.315084 20 1 0 0.525792 -1.232897 2.286923 21 1 0 0.521721 1.229345 2.288902 22 1 0 -0.155351 1.379420 -2.106713 23 1 0 -0.154375 -1.380307 -2.106830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449297 0.000000 3 C 2.422081 1.336216 0.000000 4 C 2.895834 2.483772 1.482049 0.000000 5 C 2.487558 2.895183 2.545596 1.521735 0.000000 6 C 1.342135 2.425622 2.816333 2.547062 1.483139 7 C 3.798299 3.339578 3.577711 4.280819 4.668263 8 C 3.757753 3.489487 3.343574 3.508440 3.790579 9 C 3.488766 3.759942 3.869934 3.789810 3.509516 10 C 3.337076 3.801475 4.380902 4.666741 4.280995 11 O 3.578001 3.581626 4.234794 4.920156 4.921049 12 O 3.709152 4.497181 5.263239 5.508433 4.856577 13 O 4.493387 3.710988 3.898379 4.856459 5.509875 14 H 2.134281 3.439425 3.917723 3.528096 2.192655 15 H 3.440361 2.132795 1.106338 2.193250 3.529906 16 H 3.211554 3.684160 3.292963 2.167554 1.124987 17 H 3.205505 3.677559 3.293607 2.167604 1.124799 18 H 3.685002 3.208948 2.120118 1.124644 2.167929 19 H 3.678811 3.201113 2.121522 1.124982 2.166714 20 H 2.185960 1.102170 2.135556 3.494239 3.995819 21 H 1.102452 2.188334 3.390596 3.996761 3.498172 22 H 3.895789 4.379608 4.366998 3.915372 3.337301 23 H 4.378420 3.895517 3.362437 3.336180 3.916207 6 7 8 9 10 6 C 0.000000 7 C 4.388099 0.000000 8 C 3.876904 1.497355 0.000000 9 C 3.351042 2.304010 1.348888 0.000000 10 C 3.583689 2.273330 2.303805 1.496989 0.000000 11 O 4.241190 1.408781 2.355048 2.355061 1.409114 12 O 3.903211 3.403549 3.503859 2.506098 1.215966 13 O 5.269840 1.216063 2.506422 3.504122 3.403798 14 H 1.101465 5.117402 4.572565 3.759827 3.842890 15 H 3.922455 3.844932 3.760589 4.574158 5.119058 16 H 2.122824 4.646048 3.502102 3.036709 4.055915 17 H 2.118909 5.783289 4.900950 4.580267 5.320939 18 H 3.296682 4.057113 3.037050 3.502608 4.645931 19 H 3.292911 5.321026 4.579341 4.900289 5.781960 20 H 3.393364 3.406122 3.984968 4.382745 4.148022 21 H 2.140453 4.145304 4.381534 3.985441 3.404849 22 H 3.369224 3.378735 2.215593 1.089596 2.267588 23 H 4.373963 2.268895 1.090676 2.216543 3.379575 11 12 13 14 15 11 O 0.000000 12 O 2.241305 0.000000 13 O 2.241276 4.445594 0.000000 14 H 4.736898 3.844672 6.091784 0.000000 15 H 4.738927 6.093682 3.846329 5.023745 0.000000 16 H 4.903856 4.640050 5.618532 2.512383 4.201498 17 H 6.003762 5.778799 6.589978 2.501039 4.193949 18 H 4.904355 5.618397 4.641193 4.200505 2.512358 19 H 6.003144 6.588699 5.778967 4.192285 2.500850 20 H 3.578166 4.796940 3.471136 4.312992 2.496176 21 H 3.575028 3.470538 4.793228 2.499034 4.314340 22 H 3.381322 2.925467 4.563578 3.561495 5.152830 23 H 3.382343 4.564353 2.926424 5.151976 3.561170 16 17 18 19 20 16 H 0.000000 17 H 1.800938 0.000000 18 H 2.256565 2.886382 0.000000 19 H 2.885800 2.254794 1.799857 0.000000 20 H 4.760456 4.749995 4.135088 4.122965 0.000000 21 H 4.138287 4.127407 4.761812 4.751376 2.462246 22 H 2.571951 4.279411 3.583697 4.952460 5.156762 23 H 3.583468 4.953212 2.571805 4.278153 4.448531 21 22 23 21 H 0.000000 22 H 4.449987 0.000000 23 H 5.156535 2.759727 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1501220 0.6794128 0.5602580 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.7035489163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000561 0.000097 0.000209 Rot= 1.000000 -0.000031 -0.000228 0.000002 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.895948726947E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 0.001031726 0.000460341 0.002066274 2 6 -0.004383935 0.004108234 0.006435496 3 6 0.007037477 -0.007596850 -0.003570207 4 6 0.000282167 0.000359237 -0.000032859 5 6 0.000068205 0.000287235 0.001007755 6 6 0.001398353 -0.000103369 0.000055696 7 6 0.000108226 0.001529745 -0.001695030 8 6 -0.001565192 -0.000425273 -0.001630430 9 6 -0.001677322 -0.000142872 -0.001293617 10 6 -0.000173465 -0.001727006 -0.001600656 11 8 -0.000794942 0.000114338 0.001027629 12 8 -0.001113646 0.001958035 0.000712632 13 8 -0.001089842 -0.001793796 0.000610582 14 1 -0.000162532 -0.000018143 -0.000088031 15 1 -0.000618668 0.002820065 -0.000417826 16 1 -0.000244592 0.000213059 -0.000305350 17 1 0.000467434 0.000041161 -0.000047054 18 1 -0.000247237 -0.000132092 -0.000707795 19 1 0.000217513 -0.000192124 0.000270285 20 1 0.000358295 0.000256673 -0.000350450 21 1 0.000501477 -0.000503764 -0.000851598 22 1 0.000490575 0.000294197 -0.000029151 23 1 0.000109925 0.000192970 0.000433704 ------------------------------------------------------------------- Cartesian Forces: Max 0.007596850 RMS 0.001906498 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000067410 at pt 23 Maximum DWI gradient std dev = 0.772677849 at pt 26 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25440 NET REACTION COORDINATE UP TO THIS POINT = 9.78374 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.130530 0.724235 1.521103 2 6 0 1.128671 -0.724145 1.520736 3 6 0 1.850546 -1.411884 0.614437 4 6 0 2.671943 -0.760253 -0.433738 5 6 0 2.670954 0.761858 -0.431964 6 6 0 1.846030 1.409208 0.614254 7 6 0 -1.604814 -1.136362 -0.378644 8 6 0 -0.701161 -0.674920 -1.480176 9 6 0 -0.701217 0.673746 -1.480710 10 6 0 -1.604634 1.136403 -0.378655 11 8 0 -2.147801 0.000245 0.255942 12 8 0 -1.941622 2.223646 0.053957 13 8 0 -1.942769 -2.223249 0.053355 14 1 0 1.858888 2.508825 0.609868 15 1 0 1.862585 -2.510463 0.608935 16 1 0 2.315812 1.130115 -1.434687 17 1 0 3.729602 1.127731 -0.317728 18 1 0 2.315377 -1.126392 -1.437456 19 1 0 3.730003 -1.126692 -0.319606 20 1 0 0.535419 -1.232527 2.295579 21 1 0 0.535464 1.231053 2.295566 22 1 0 -0.169918 1.379829 -2.120235 23 1 0 -0.170857 -1.380934 -2.119259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448382 0.000000 3 C 2.429706 1.347392 0.000000 4 C 2.898459 2.490574 1.482561 0.000000 5 C 2.487729 2.898255 2.548172 1.522113 0.000000 6 C 1.342946 2.426419 2.821096 2.546956 1.481262 7 C 3.814835 3.354029 3.605779 4.293617 4.678491 8 C 3.784231 3.515136 3.382562 3.532725 3.812380 9 C 3.516920 3.783024 3.905252 3.811917 3.532587 10 C 3.355605 3.813172 4.406616 4.678616 4.292293 11 O 3.587791 3.586044 4.255515 4.927874 4.926832 12 O 3.720063 4.501957 5.283158 5.516021 4.863004 13 O 4.504122 3.719444 3.919485 4.865509 5.516597 14 H 2.132045 3.437294 3.920720 3.526619 2.190150 15 H 3.439655 2.135636 1.098659 2.192136 3.527750 16 H 3.210347 3.685391 3.298051 2.168460 1.125696 17 H 3.209250 3.684323 3.293847 2.167161 1.125898 18 H 3.685343 3.212627 2.123167 1.126342 2.168625 19 H 3.683938 3.211826 2.118048 1.125519 2.168139 20 H 2.186981 1.100355 2.141954 3.498135 3.997196 21 H 1.100346 2.185191 3.397169 3.997367 3.495695 22 H 3.921774 4.401104 4.399360 3.937055 3.361949 23 H 4.401997 3.920422 3.400018 3.362698 3.938834 6 7 8 9 10 6 C 0.000000 7 C 4.401602 0.000000 8 C 3.901078 1.497628 0.000000 9 C 3.379090 2.303808 1.348667 0.000000 10 C 3.601024 2.272765 2.304453 1.498246 0.000000 11 O 4.250206 1.410464 2.358542 2.358426 1.410177 12 O 3.914531 3.404444 3.506279 2.509183 1.217708 13 O 5.278670 1.217440 2.508113 3.505338 3.404149 14 H 1.099700 5.124625 4.588940 3.780499 3.854440 15 H 3.919710 3.858279 3.782379 4.591174 5.128018 16 H 2.120554 4.650102 3.516013 3.051696 4.060189 17 H 2.120298 5.795327 4.922651 4.603345 5.334591 18 H 3.295310 4.060675 3.050435 3.513148 4.648418 19 H 3.294273 5.335152 4.602850 4.921935 5.795121 20 H 3.394601 3.426560 4.012029 4.407210 4.164514 21 H 2.139189 4.163753 4.406609 4.012509 3.426432 22 H 3.397403 3.379834 2.216729 1.090790 2.269530 23 H 4.396000 2.268432 1.090002 2.216018 3.379704 11 12 13 14 15 11 O 0.000000 12 O 2.242057 0.000000 13 O 2.242098 4.446895 0.000000 14 H 4.740443 3.851525 6.095476 0.000000 15 H 4.744623 6.098506 3.856407 5.019289 0.000000 16 H 4.904964 4.640864 5.620928 2.507952 4.199478 17 H 6.012003 5.788088 6.598679 2.503482 4.192960 18 H 4.904780 5.618640 4.642997 4.196989 2.511650 19 H 6.012472 6.597851 5.789808 4.193086 2.502851 20 H 3.588804 4.806842 3.485758 4.311717 2.497851 21 H 3.588156 3.485112 4.806386 2.495141 4.313342 22 H 3.385482 2.928835 4.566143 3.583874 5.168540 23 H 3.384898 4.566341 2.927357 5.167032 3.585214 16 17 18 19 20 16 H 0.000000 17 H 1.801778 0.000000 18 H 2.256509 2.887021 0.000000 19 H 2.887303 2.254424 1.802985 0.000000 20 H 4.760962 4.754261 4.137036 4.129862 0.000000 21 H 4.134563 4.128256 4.760367 4.754278 2.463580 22 H 2.590596 4.303352 3.595000 4.973359 5.178930 23 H 3.599657 4.975187 2.590562 4.303498 4.473437 21 22 23 21 H 0.000000 22 H 4.474259 0.000000 23 H 5.178034 2.760763 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1461265 0.6743290 0.5574812 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.0661791632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000454 -0.000192 0.000224 Rot= 1.000000 0.000041 -0.000209 -0.000022 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.899150528965E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 0.001971573 -0.000616171 0.000238468 2 6 0.005980913 -0.003036861 -0.002946607 3 6 -0.003556892 0.005672070 0.003833174 4 6 0.000391780 -0.000321433 0.000745915 5 6 0.001093643 -0.000540357 -0.000112996 6 6 0.000027525 -0.001159006 0.001283502 7 6 -0.001206082 -0.000309024 0.000316359 8 6 -0.002090289 -0.000161023 -0.000500084 9 6 -0.001907718 0.000817737 -0.000504064 10 6 -0.001064649 0.000614349 0.000182802 11 8 0.000932442 -0.000088868 -0.001509121 12 8 0.000020223 -0.001394479 -0.000972925 13 8 -0.000173205 0.000880566 -0.000678495 14 1 0.000149437 0.001265289 0.000034137 15 1 0.000271311 -0.001595423 0.000169210 16 1 -0.000044120 -0.000015481 -0.000091167 17 1 -0.000220856 0.000001381 0.000029065 18 1 0.000063546 0.000045426 0.000435181 19 1 0.000086456 0.000124081 -0.000249011 20 1 -0.000399083 -0.000065613 -0.000160691 21 1 -0.000373109 0.000242683 0.000071605 22 1 -0.000130760 -0.000242333 0.000348589 23 1 0.000177914 -0.000117511 0.000037154 ------------------------------------------------------------------- Cartesian Forces: Max 0.005980913 RMS 0.001463498 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000047644 at pt 23 Maximum DWI gradient std dev = 0.675554211 at pt 36 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25553 NET REACTION COORDINATE UP TO THIS POINT = 10.03927 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.146472 0.722750 1.529951 2 6 0 1.147952 -0.725913 1.529302 3 6 0 1.853215 -1.407531 0.618619 4 6 0 2.675768 -0.760828 -0.430198 5 6 0 2.675202 0.760922 -0.431389 6 6 0 1.854554 1.408474 0.620485 7 6 0 -1.611627 -1.136335 -0.382480 8 6 0 -0.713674 -0.674198 -1.486023 9 6 0 -0.713213 0.675370 -1.485250 10 6 0 -1.611565 1.136531 -0.382562 11 8 0 -2.151870 0.000016 0.249733 12 8 0 -1.946951 2.222983 0.050160 13 8 0 -1.946555 -2.223089 0.051282 14 1 0 1.876525 2.512621 0.621499 15 1 0 1.871439 -2.509724 0.614942 16 1 0 2.311103 1.127891 -1.432784 17 1 0 3.733720 1.129071 -0.324221 18 1 0 2.315468 -1.128801 -1.431148 19 1 0 3.735410 -1.126258 -0.322139 20 1 0 0.548135 -1.232740 2.302406 21 1 0 0.550417 1.230159 2.304300 22 1 0 -0.186690 1.380267 -2.128833 23 1 0 -0.186419 -1.379403 -2.129293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448664 0.000000 3 C 2.422418 1.338411 0.000000 4 C 2.895157 2.484971 1.481497 0.000000 5 C 2.487031 2.896114 2.545656 1.521750 0.000000 6 C 1.341166 2.425045 2.816006 2.546409 1.482978 7 C 3.836756 3.382105 3.616750 4.304073 4.688163 8 C 3.808898 3.544081 3.399443 3.551139 3.828355 9 C 3.542895 3.809862 3.918072 3.828967 3.549549 10 C 3.381670 3.839122 4.413538 4.688653 4.303468 11 O 3.611144 3.612906 4.261217 4.934296 4.933916 12 O 3.742959 4.523524 5.286307 5.522989 4.871735 13 O 4.520094 3.741932 3.927501 4.871951 5.522493 14 H 2.135861 3.441370 3.920223 3.529919 2.194290 15 H 3.436817 2.131073 1.102350 2.190411 3.526750 16 H 3.209097 3.682861 3.293369 2.169198 1.126955 17 H 3.208879 3.682758 3.295390 2.168459 1.125824 18 H 3.682784 3.207753 2.119649 1.125664 2.167943 19 H 3.681259 3.206719 2.122922 1.126080 2.167354 20 H 2.186009 1.101973 2.137505 3.495232 3.996590 21 H 1.101073 2.187210 3.390607 3.994825 3.495553 22 H 3.949222 4.427100 4.413788 3.957691 3.384572 23 H 4.425575 3.948786 3.422268 3.385509 3.956355 6 7 8 9 10 6 C 0.000000 7 C 4.415473 0.000000 8 C 3.920548 1.495894 0.000000 9 C 3.400733 2.303372 1.349568 0.000000 10 C 3.618568 2.272866 2.302732 1.495201 0.000000 11 O 4.262938 1.408136 2.352833 2.352871 1.408330 12 O 3.929393 3.403621 3.503497 2.504935 1.216597 13 O 5.287785 1.217111 2.506464 3.504729 3.404040 14 H 1.104367 5.146850 4.615908 3.810594 3.881821 15 H 3.918238 3.874636 3.803422 4.608259 5.140186 16 H 2.122046 4.649481 3.521312 3.058433 4.060833 17 H 2.121745 5.805876 4.937700 4.618338 5.345608 18 H 3.295361 4.064706 3.063556 3.525743 4.653262 19 H 3.294089 5.347387 4.620967 4.938515 5.806377 20 H 3.392874 3.447097 4.031914 4.424728 4.181723 21 H 2.137242 4.182525 4.426178 4.033019 3.449951 22 H 3.424357 3.378385 2.216246 1.090095 2.266967 23 H 4.415779 2.267522 1.090463 2.216844 3.378171 11 12 13 14 15 11 O 0.000000 12 O 2.241296 0.000000 13 O 2.241368 4.446072 0.000000 14 H 4.762286 3.876763 6.112941 0.000000 15 H 4.755963 6.107176 3.870007 5.022352 0.000000 16 H 4.901132 4.639975 5.617755 2.515237 4.197467 17 H 6.020328 5.797139 6.606323 2.501553 4.194156 18 H 4.904762 5.621116 4.643265 4.203093 2.508105 19 H 6.021262 6.606455 5.798897 4.193727 2.503295 20 H 3.608764 4.820797 3.503117 4.314835 2.495869 21 H 3.610658 3.507662 4.820362 2.497016 4.311120 22 H 3.380031 2.925184 4.564450 3.619864 5.186157 23 H 3.380172 4.563625 2.926567 5.193309 3.611541 16 17 18 19 20 16 H 0.000000 17 H 1.803539 0.000000 18 H 2.256696 2.886990 0.000000 19 H 2.888489 2.255331 1.801706 0.000000 20 H 4.757340 4.756603 4.132033 4.130169 0.000000 21 H 4.132345 4.129499 4.757486 4.753427 2.462901 22 H 2.605215 4.323117 3.611506 4.992963 5.196504 23 H 3.606835 4.991815 2.609530 4.325578 4.494557 21 22 23 21 H 0.000000 22 H 4.496502 0.000000 23 H 5.197066 2.759670 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1450567 0.6696402 0.5547687 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.6707644299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000379 0.000105 0.000035 Rot= 1.000000 -0.000037 -0.000104 0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.901864521998E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 0.000302835 0.000063913 0.001986018 2 6 -0.002690189 0.002430258 0.004321141 3 6 0.004325596 -0.003958732 -0.002036433 4 6 0.001047936 0.000398437 -0.000586800 5 6 -0.000038128 0.000732189 0.000021338 6 6 0.002869397 0.002321254 -0.000546105 7 6 -0.000692347 -0.000961083 -0.000414763 8 6 -0.000531530 0.000374945 -0.002120991 9 6 -0.000619651 -0.000943760 -0.002463440 10 6 -0.000611369 0.000308530 -0.000447470 11 8 -0.001752458 0.000015905 0.001994351 12 8 -0.000891963 0.000848744 0.000269358 13 8 -0.000512103 0.000156751 -0.000238134 14 1 -0.000436520 -0.001910892 -0.000245952 15 1 -0.000243434 0.000275001 -0.000173754 16 1 0.000306429 -0.000232618 0.000637911 17 1 -0.000347045 -0.000122835 -0.000045996 18 1 0.000008776 -0.000010319 -0.000181691 19 1 -0.000488192 -0.000012332 0.000197953 20 1 0.000523022 0.000211357 -0.000279835 21 1 0.000052393 -0.000188214 0.000056745 22 1 0.000298134 0.000077314 0.000098196 23 1 0.000120412 0.000126187 0.000198353 ------------------------------------------------------------------- Cartesian Forces: Max 0.004325596 RMS 0.001316657 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000037569 at pt 23 Maximum DWI gradient std dev = 0.671922596 at pt 36 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25576 NET REACTION COORDINATE UP TO THIS POINT = 10.29504 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.154076 0.724159 1.537052 2 6 0 1.153898 -0.724126 1.536105 3 6 0 1.866123 -1.410337 0.624394 4 6 0 2.680948 -0.760160 -0.429418 5 6 0 2.681131 0.761765 -0.427324 6 6 0 1.866956 1.410422 0.626630 7 6 0 -1.617609 -1.136628 -0.385612 8 6 0 -0.726873 -0.674971 -1.498575 9 6 0 -0.727379 0.673607 -1.499707 10 6 0 -1.617245 1.136426 -0.386003 11 8 0 -2.151504 0.000067 0.257157 12 8 0 -1.949787 2.223265 0.049133 13 8 0 -1.951201 -2.222960 0.048105 14 1 0 1.878447 2.508397 0.620718 15 1 0 1.883945 -2.512146 0.622044 16 1 0 2.318610 1.129500 -1.425731 17 1 0 3.739656 1.126881 -0.321788 18 1 0 2.315067 -1.126960 -1.429133 19 1 0 3.739181 -1.127105 -0.325082 20 1 0 0.565228 -1.233014 2.312724 21 1 0 0.560685 1.230071 2.314112 22 1 0 -0.200369 1.380098 -2.141509 23 1 0 -0.200854 -1.381271 -2.141305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448286 0.000000 3 C 2.428174 1.345127 0.000000 4 C 2.898542 2.489269 1.482292 0.000000 5 C 2.488390 2.897476 2.547229 1.521926 0.000000 6 C 1.344628 2.427322 2.820760 2.547400 1.481370 7 C 3.852454 3.397705 3.637501 4.315233 4.699446 8 C 3.835436 3.570574 3.430946 3.572618 3.850491 9 C 3.572721 3.835233 3.947262 3.849402 3.574313 10 C 3.398283 3.851673 4.431789 4.698232 4.314871 11 O 3.617914 3.617436 4.273807 4.939830 4.939945 12 O 3.754356 4.531121 5.300486 5.529334 4.879384 13 O 4.532683 3.755301 3.945177 4.881046 5.531104 14 H 2.132577 3.436875 3.918755 3.525657 2.189387 15 H 3.441456 2.136701 1.101956 2.193226 3.529189 16 H 3.209132 3.683063 3.295228 2.166735 1.124040 17 H 3.209781 3.682952 3.292850 2.166419 1.124688 18 H 3.684128 3.209864 2.121044 1.125985 2.169079 19 H 3.684764 3.210933 2.118979 1.124896 2.167430 20 H 2.186077 1.099380 2.138745 3.495598 3.995504 21 H 1.100855 2.185425 3.395743 3.997936 3.497295 22 H 3.974493 4.448218 4.439272 3.976675 3.409370 23 H 4.449605 3.973731 3.452873 3.408976 3.979469 6 7 8 9 10 6 C 0.000000 7 C 4.433316 0.000000 8 C 3.948837 1.498407 0.000000 9 C 3.434353 2.304489 1.348578 0.000000 10 C 3.638702 2.273054 2.304720 1.498799 0.000000 11 O 4.274767 1.410769 2.359628 2.359737 1.410816 12 O 3.944837 3.404148 3.505808 2.508909 1.217024 13 O 5.302309 1.216351 2.507482 3.504791 3.403741 14 H 1.098050 5.149885 4.627410 3.827922 3.887886 15 H 3.922608 3.894650 3.832573 4.633559 5.156217 16 H 2.120164 4.659507 3.540677 3.080805 4.070877 17 H 2.118229 5.816170 4.957961 4.641912 5.357294 18 H 3.296252 4.068780 3.076121 3.536029 4.655546 19 H 3.293938 5.357140 4.639736 4.957062 5.815374 20 H 3.394873 3.472042 4.062873 4.454286 4.202446 21 H 2.141603 4.199373 4.452367 4.063739 3.470269 22 H 3.455047 3.380185 2.216727 1.090311 2.269077 23 H 4.441943 2.269252 1.090256 2.216168 3.380243 11 12 13 14 15 11 O 0.000000 12 O 2.242003 0.000000 13 O 2.241801 4.446225 0.000000 14 H 4.760715 3.881158 6.113904 0.000000 15 H 4.767516 6.119628 3.888622 5.020546 0.000000 16 H 4.908121 4.646586 5.625163 2.506602 4.200464 17 H 6.025832 5.805979 6.613932 2.502199 4.192494 18 H 4.905509 5.621233 4.645911 4.196230 2.512357 19 H 6.025752 6.612819 5.806945 4.192104 2.501457 20 H 3.623047 4.836838 3.527166 4.311099 2.496717 21 H 3.619384 3.524065 4.834023 2.497638 4.314893 22 H 3.386003 2.927508 4.565287 3.636542 5.208758 23 H 3.386112 4.566122 2.926717 5.204016 3.641616 16 17 18 19 20 16 H 0.000000 17 H 1.799463 0.000000 18 H 2.256465 2.887121 0.000000 19 H 2.884738 2.253989 1.801952 0.000000 20 H 4.757296 4.752552 4.132152 4.128342 0.000000 21 H 4.133623 4.130916 4.758711 4.756517 2.463089 22 H 2.630664 4.347332 3.622187 5.010542 5.220601 23 H 3.628184 5.012892 2.627113 4.345934 4.521862 21 22 23 21 H 0.000000 22 H 4.522640 0.000000 23 H 5.220133 2.761369 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1410920 0.6646295 0.5520683 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.0411294876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000793 0.000006 0.000419 Rot= 1.000000 0.000005 -0.000132 -0.000015 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.904461155484E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 0.002981536 0.000892944 -0.000979353 2 6 0.004192296 -0.001485720 -0.001998039 3 6 -0.001189500 0.001944194 0.002573506 4 6 -0.000082546 -0.000275157 0.000612377 5 6 0.000996924 -0.000776328 0.000764021 6 6 -0.002010516 -0.003492807 0.002403764 7 6 -0.000506886 0.001942774 -0.000741950 8 6 -0.001955729 -0.000184585 0.000039720 9 6 -0.001855404 0.000529477 0.000548576 10 6 -0.000849293 -0.000979869 -0.000339529 11 8 0.001447676 0.000101224 -0.002204317 12 8 -0.000282308 -0.000210188 -0.000454552 13 8 -0.000731407 -0.001106683 0.000182395 14 1 0.000272193 0.002243931 0.000188020 15 1 -0.000083102 0.000499496 0.000004271 16 1 -0.000482167 0.000383552 -0.000951088 17 1 0.000634804 0.000168972 0.000034242 18 1 0.000052479 0.000116409 0.000078150 19 1 0.000374894 -0.000046019 -0.000088761 20 1 -0.000721299 -0.000310318 0.000531403 21 1 0.000018285 0.000137829 -0.000227222 22 1 -0.000153044 -0.000082383 -0.000027732 23 1 -0.000067887 -0.000010744 0.000052098 ------------------------------------------------------------------- Cartesian Forces: Max 0.004192296 RMS 0.001219093 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000035936 at pt 23 Maximum DWI gradient std dev = 0.716194746 at pt 36 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25548 NET REACTION COORDINATE UP TO THIS POINT = 10.55051 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.172408 0.723641 1.545906 2 6 0 1.171813 -0.725247 1.545428 3 6 0 1.873951 -1.409559 0.630842 4 6 0 2.684930 -0.760427 -0.427013 5 6 0 2.683593 0.761380 -0.427086 6 6 0 1.869943 1.407295 0.630352 7 6 0 -1.624704 -1.136087 -0.390690 8 6 0 -0.739372 -0.674367 -1.504446 9 6 0 -0.738490 0.674606 -1.503495 10 6 0 -1.624449 1.136365 -0.389977 11 8 0 -2.156320 0.000239 0.248572 12 8 0 -1.953623 2.223456 0.047645 13 8 0 -1.953613 -2.223414 0.048611 14 1 0 1.890046 2.511379 0.629870 15 1 0 1.888752 -2.509480 0.625738 16 1 0 2.308925 1.129158 -1.425351 17 1 0 3.744240 1.129477 -0.331292 18 1 0 2.315941 -1.126464 -1.425103 19 1 0 3.744754 -1.126550 -0.328076 20 1 0 0.579466 -1.231427 2.324783 21 1 0 0.582871 1.230614 2.325096 22 1 0 -0.218117 1.379526 -2.152270 23 1 0 -0.218072 -1.379926 -2.151590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448888 0.000000 3 C 2.424881 1.340801 0.000000 4 C 2.895270 2.486219 1.482605 0.000000 5 C 2.485518 2.895919 2.547097 1.521807 0.000000 6 C 1.338722 2.423321 2.816857 2.545829 1.482366 7 C 3.877219 3.426055 3.654983 4.326128 4.707773 8 C 3.861862 3.599576 3.453899 3.590838 3.865069 9 C 3.598997 3.860670 3.965348 3.864963 3.588431 10 C 3.426425 3.876915 4.445515 4.708496 4.324490 11 O 3.645108 3.644809 4.286810 4.946992 4.945766 12 O 3.777075 4.550445 5.309354 5.535795 4.885366 13 O 4.549619 3.775349 3.956211 4.886986 5.535247 14 H 2.133104 3.439455 3.920971 3.528959 2.193028 15 H 3.436994 2.131506 1.100033 2.191204 3.526859 16 H 3.206942 3.682032 3.295787 2.169928 1.127904 17 H 3.209812 3.685032 3.297027 2.168649 1.126786 18 H 3.682044 3.208435 2.121887 1.125308 2.166832 19 H 3.681301 3.207972 2.121207 1.125639 2.167982 20 H 2.186441 1.102038 2.139360 3.496742 3.996425 21 H 1.100779 2.186350 3.392330 3.994622 3.493955 22 H 4.005028 4.476041 4.461105 3.997948 3.431950 23 H 4.475478 4.003539 3.481288 3.432982 3.997344 6 7 8 9 10 6 C 0.000000 7 C 4.441157 0.000000 8 C 3.962222 1.495811 0.000000 9 C 3.448776 2.302676 1.348973 0.000000 10 C 3.650376 2.272452 2.303074 1.496016 0.000000 11 O 4.282097 1.408016 2.352851 2.352605 1.407628 12 O 3.952888 3.403947 3.504393 2.506296 1.217224 13 O 5.304720 1.217968 2.507172 3.504864 3.404236 14 H 1.104267 5.167109 4.649529 3.851517 3.909274 15 H 3.916823 3.906879 3.848683 4.644829 5.163956 16 H 2.120372 4.655673 3.542749 3.082120 4.067367 17 H 2.124837 5.827682 4.973221 4.655732 5.369014 18 H 3.292984 4.074160 3.089599 3.546766 4.660316 19 H 3.294522 5.369832 4.657865 4.972449 5.826917 20 H 3.391059 3.498749 4.088110 4.475006 4.222984 21 H 2.135399 4.224945 4.476904 4.088184 3.500395 22 H 3.479044 3.377863 2.215820 1.090234 2.267723 23 H 4.457309 2.266900 1.090120 2.216295 3.378297 11 12 13 14 15 11 O 0.000000 12 O 2.241462 0.000000 13 O 2.241809 4.446870 0.000000 14 H 4.777477 3.898163 6.126160 0.000000 15 H 4.775306 6.123619 3.895982 5.020861 0.000000 16 H 4.900498 4.640746 5.619745 2.511957 4.197999 17 H 6.035564 5.814295 6.622065 2.504300 4.195325 18 H 4.906298 5.623178 4.648034 4.199786 2.510213 19 H 6.035301 6.620816 5.815187 4.194297 2.503398 20 H 3.648585 4.851609 3.547039 4.312650 2.496878 21 H 3.650882 3.550538 4.852468 2.494566 4.310620 22 H 3.379808 2.926401 4.564756 3.669570 5.223083 23 H 3.379710 4.564332 2.926510 5.227134 3.664444 16 17 18 19 20 16 H 0.000000 17 H 1.804742 0.000000 18 H 2.255633 2.885435 0.000000 19 H 2.890300 2.256030 1.801382 0.000000 20 H 4.756773 4.758613 4.133764 4.131309 0.000000 21 H 4.129819 4.130483 4.756400 4.753215 2.462043 22 H 2.641408 4.367924 3.637335 5.031148 5.243778 23 H 3.634368 5.030955 2.648253 4.369599 4.549289 21 22 23 21 H 0.000000 22 H 4.550886 0.000000 23 H 5.243772 2.759452 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1395894 0.6601752 0.5494494 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.6341330246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000496 -0.000089 0.000156 Rot= 1.000000 0.000042 -0.000229 -0.000017 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.906765758619E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 -0.001675299 -0.002300764 0.003595466 2 6 -0.000475306 0.000651616 0.002762481 3 6 0.001885957 -0.000055501 -0.001053060 4 6 0.000724465 0.000054150 0.000335489 5 6 0.000208515 0.000592195 -0.000962155 6 6 0.004736496 0.004363717 -0.002229053 7 6 -0.000978523 -0.002774235 0.000484678 8 6 -0.000481513 -0.000137287 -0.001733812 9 6 -0.000650024 0.000102566 -0.002155994 10 6 -0.000366832 0.001588453 -0.000389500 11 8 -0.002062788 -0.000252541 0.002224118 12 8 -0.000497769 -0.000438534 -0.000323680 13 8 -0.000057778 0.001888245 -0.000995606 14 1 -0.000360787 -0.001655299 -0.000280524 15 1 0.000034286 -0.001012669 -0.000067351 16 1 0.000627558 -0.000481980 0.000979119 17 1 -0.001095232 -0.000187916 0.000112225 18 1 -0.000154177 -0.000232313 -0.000186444 19 1 -0.000132148 0.000060733 0.000062426 20 1 0.000498039 0.000250149 -0.000524015 21 1 -0.000102917 -0.000048103 0.000248324 22 1 0.000207108 0.000049658 0.000139951 23 1 0.000168669 -0.000024342 -0.000043082 ------------------------------------------------------------------- Cartesian Forces: Max 0.004736496 RMS 0.001343238 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000037839 at pt 24 Maximum DWI gradient std dev = 0.758207191 at pt 36 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25552 NET REACTION COORDINATE UP TO THIS POINT = 10.80603 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.179041 0.722584 1.554111 2 6 0 1.181147 -0.725174 1.553260 3 6 0 1.881938 -1.408655 0.633859 4 6 0 2.689955 -0.760768 -0.424607 5 6 0 2.690258 0.761130 -0.424711 6 6 0 1.886127 1.411383 0.637317 7 6 0 -1.630083 -1.136671 -0.392519 8 6 0 -0.751781 -0.674500 -1.515020 9 6 0 -0.752175 0.674811 -1.515560 10 6 0 -1.630100 1.136564 -0.393740 11 8 0 -2.156205 -0.000128 0.255708 12 8 0 -1.958664 2.222783 0.044017 13 8 0 -1.959153 -2.222633 0.043829 14 1 0 1.900295 2.511379 0.633744 15 1 0 1.899695 -2.510990 0.630479 16 1 0 2.318735 1.127480 -1.419941 17 1 0 3.747718 1.127728 -0.327301 18 1 0 2.314353 -1.128590 -1.420906 19 1 0 3.750334 -1.126905 -0.331098 20 1 0 0.599436 -1.233881 2.336044 21 1 0 0.597933 1.229996 2.338513 22 1 0 -0.233877 1.381073 -2.164431 23 1 0 -0.234494 -1.380740 -2.165221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447760 0.000000 3 C 2.425512 1.342964 0.000000 4 C 2.898020 2.487916 1.480878 0.000000 5 C 2.490181 2.898083 2.545962 1.521898 0.000000 6 C 1.347192 2.429161 2.820044 2.547952 1.482349 7 C 3.890677 3.443602 3.669021 4.336480 4.718901 8 C 3.885805 3.626723 3.477520 3.611369 3.885543 9 C 3.626948 3.887845 3.987404 3.885784 3.612166 10 C 3.443367 3.893582 4.457411 4.718442 4.336751 11 O 3.651304 3.653388 4.293431 4.952440 4.952846 12 O 3.791592 4.563625 5.318410 5.543541 4.895775 13 O 4.561088 3.792394 3.970476 4.895987 5.544313 14 H 2.137071 3.440633 3.920078 3.528543 2.192656 15 H 3.439250 2.134708 1.102483 2.191118 3.527774 16 H 3.210580 3.683253 3.292548 2.166558 1.123710 17 H 3.209666 3.681989 3.292142 2.166736 1.123434 18 H 3.683274 3.208203 2.118368 1.126491 2.169044 19 H 3.685943 3.211373 2.121657 1.125702 2.167303 20 H 2.185204 1.099964 2.138408 3.495039 3.996670 21 H 1.100200 2.186195 3.393670 3.996815 3.497580 22 H 4.032058 4.501088 4.482152 4.020356 3.458543 23 H 4.500609 4.032482 3.509262 3.459264 4.021338 6 7 8 9 10 6 C 0.000000 7 C 4.462832 0.000000 8 C 3.992747 1.498341 0.000000 9 C 3.483971 2.305084 1.349311 0.000000 10 C 3.674570 2.273235 2.304054 1.497481 0.000000 11 O 4.298655 1.410224 2.358530 2.358863 1.410899 12 O 3.974015 3.403595 3.504485 2.506814 1.216330 13 O 5.323954 1.215731 2.506886 3.504808 3.403520 14 H 1.100093 5.179290 4.669103 3.876607 3.925498 15 H 3.922403 3.923596 3.873782 4.667679 5.178139 16 H 2.121334 4.666384 3.561495 3.105566 4.080009 17 H 2.115766 5.835451 4.990410 4.676122 5.378235 18 H 3.297139 4.076300 3.101006 3.558765 4.663122 19 H 3.294845 5.380776 4.677113 4.992165 5.837490 20 H 3.396862 3.524948 4.119392 4.506086 4.247536 21 H 2.141592 4.245433 4.505392 4.121274 3.526765 22 H 3.513563 3.380547 2.217057 1.090171 2.268165 23 H 4.488564 2.269298 1.090468 2.217057 3.379745 11 12 13 14 15 11 O 0.000000 12 O 2.241689 0.000000 13 O 2.241261 4.445417 0.000000 14 H 4.785997 3.914414 6.136303 0.000000 15 H 4.784894 6.135103 3.913824 5.022371 0.000000 16 H 4.909622 4.651775 5.627274 2.511551 4.197414 17 H 6.038895 5.822355 6.628049 2.500214 4.191992 18 H 4.906155 5.624623 4.648143 4.200287 2.508217 19 H 6.041620 6.629765 5.825756 4.194124 2.503035 20 H 3.666538 4.872965 3.574669 4.314746 2.496124 21 H 3.665591 3.575826 4.870823 2.498865 4.313577 22 H 3.385282 2.925852 4.565051 3.696223 5.245170 23 H 3.385256 4.564961 2.926284 5.247868 3.694343 16 17 18 19 20 16 H 0.000000 17 H 1.798847 0.000000 18 H 2.256075 2.888161 0.000000 19 H 2.883974 2.254638 1.802700 0.000000 20 H 4.758092 4.752082 4.131187 4.129558 0.000000 21 H 4.134930 4.127731 4.758389 4.755990 2.463879 22 H 2.671030 4.392303 3.653042 5.052227 5.271306 23 H 3.655898 5.052561 2.667247 4.394007 4.580218 21 22 23 21 H 0.000000 22 H 4.581620 0.000000 23 H 5.271860 2.761813 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1363149 0.6551109 0.5466563 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.0243004129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000925 0.000148 0.000506 Rot= 1.000000 -0.000075 -0.000109 0.000040 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.908909013866E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 0.005513490 0.003537193 -0.003089695 2 6 0.001918129 -0.000034376 -0.000407660 3 6 0.000466755 -0.000781042 0.001840818 4 6 0.000340352 0.000251867 -0.000758813 5 6 -0.000099634 -0.000316694 0.001642752 6 6 -0.003579781 -0.004638895 0.003997869 7 6 0.000041846 0.002965362 -0.001384243 8 6 -0.001593277 0.000506513 -0.000219073 9 6 -0.001451271 -0.000900800 -0.000114540 10 6 -0.000631650 -0.001842926 -0.000181933 11 8 0.001024894 0.000348853 -0.001761479 12 8 -0.000771737 0.001143492 0.000179036 13 8 -0.001053668 -0.002322353 0.000694404 14 1 0.000124738 0.000593371 0.000158855 15 1 -0.000149638 0.000612494 -0.000015907 16 1 -0.000566807 0.000464017 -0.001044221 17 1 0.001452005 0.000239421 -0.000094996 18 1 0.000294286 0.000242356 0.000128414 19 1 -0.000261149 -0.000046563 0.000100017 20 1 -0.000519602 -0.000252648 0.000251456 21 1 -0.000434919 0.000128285 -0.000086230 22 1 -0.000012676 -0.000035995 -0.000030675 23 1 -0.000050687 0.000139070 0.000195842 ------------------------------------------------------------------- Cartesian Forces: Max 0.005513490 RMS 0.001491120 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000041346 at pt 24 Maximum DWI gradient std dev = 0.767640765 at pt 53 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25542 NET REACTION COORDINATE UP TO THIS POINT = 11.06145 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.199179 0.725258 1.562494 2 6 0 1.196322 -0.724151 1.561669 3 6 0 1.892273 -1.410273 0.641611 4 6 0 2.693023 -0.759945 -0.424632 5 6 0 2.691756 0.761865 -0.422922 6 6 0 1.887308 1.406965 0.640725 7 6 0 -1.636995 -1.136155 -0.397746 8 6 0 -0.764505 -0.674814 -1.522533 9 6 0 -0.764272 0.673329 -1.522859 10 6 0 -1.636338 1.136246 -0.396612 11 8 0 -2.159981 0.000314 0.250163 12 8 0 -1.960535 2.223719 0.044781 13 8 0 -1.961669 -2.223533 0.044181 14 1 0 1.902671 2.508201 0.635897 15 1 0 1.908570 -2.511497 0.637359 16 1 0 2.310710 1.129494 -1.417935 17 1 0 3.754694 1.128764 -0.336738 18 1 0 2.316066 -1.126250 -1.419164 19 1 0 3.752352 -1.126547 -0.333294 20 1 0 0.614428 -1.231442 2.347112 21 1 0 0.613546 1.230460 2.347825 22 1 0 -0.251732 1.378994 -2.177194 23 1 0 -0.251451 -1.380350 -2.175970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449413 0.000000 3 C 2.426705 1.342243 0.000000 4 C 2.895871 2.487324 1.483577 0.000000 5 C 2.484151 2.895370 2.547663 1.521811 0.000000 6 C 1.337125 2.422242 2.817242 2.545517 1.481431 7 C 3.918071 3.469401 3.689327 4.346414 4.726648 8 C 3.915820 3.655075 3.504695 3.628654 3.901145 9 C 3.657491 3.912952 4.010431 3.900418 3.627924 10 C 3.470903 3.914065 4.473674 4.726488 4.344336 11 O 3.678548 3.675550 4.308567 4.958325 4.957051 12 O 3.812169 4.577842 5.329750 5.547810 4.898937 13 O 4.581659 3.811013 3.983865 4.901839 5.548437 14 H 2.128936 3.435708 3.918492 3.525643 2.189394 15 H 3.440305 2.134537 1.101353 2.193428 3.528807 16 H 3.206534 3.681833 3.296549 2.168592 1.127119 17 H 3.209448 3.685445 3.297345 2.168430 1.127776 18 H 3.683179 3.209497 2.122985 1.124887 2.167630 19 H 3.679930 3.207193 2.119158 1.124686 2.167717 20 H 2.187747 1.101302 2.138599 3.496489 3.995204 21 H 1.102244 2.185904 3.394081 3.996556 3.495080 22 H 4.064207 4.527602 4.508040 4.039568 3.481730 23 H 4.529241 4.061598 3.540509 3.481668 4.040387 6 7 8 9 10 6 C 0.000000 7 C 4.468399 0.000000 8 C 4.005696 1.496402 0.000000 9 C 3.500028 2.302555 1.348143 0.000000 10 C 3.683129 2.272402 2.303851 1.497739 0.000000 11 O 4.302529 1.408852 2.354910 2.354689 1.408141 12 O 3.978459 3.404301 3.505489 2.508436 1.217591 13 O 5.324566 1.217827 2.507254 3.504452 3.404153 14 H 1.101354 5.184495 4.680196 3.890960 3.933563 15 H 3.918521 3.941324 3.896648 4.685482 5.190520 16 H 2.119986 4.664582 3.566989 3.110403 4.077049 17 H 2.126020 5.848409 5.008209 4.694183 5.391369 18 H 3.293047 4.082902 3.115188 3.568994 4.667547 19 H 3.293294 5.389741 4.692584 5.005448 5.844845 20 H 3.390158 3.551370 4.145533 4.528315 4.266136 21 H 2.137245 4.266610 4.528660 4.146200 3.550041 22 H 3.537929 3.378071 2.215772 1.090328 2.268596 23 H 4.503019 2.267475 1.089948 2.215206 3.378947 11 12 13 14 15 11 O 0.000000 12 O 2.241760 0.000000 13 O 2.242154 4.447252 0.000000 14 H 4.789930 3.918509 6.137798 0.000000 15 H 4.797105 6.143565 3.926006 5.019702 0.000000 16 H 4.903537 4.645471 5.624392 2.507101 4.200329 17 H 6.049895 5.831666 6.637755 2.505764 4.196253 18 H 4.908238 5.626255 4.652357 4.195642 2.512817 19 H 6.046976 6.633574 5.830600 4.191902 2.501956 20 H 3.689412 4.885622 3.594997 4.309613 2.497319 21 H 3.688617 3.593949 4.885547 2.495028 4.313355 22 H 3.381454 2.927582 4.564712 3.718876 5.265409 23 H 3.381544 4.565306 2.926581 5.260006 3.722902 16 17 18 19 20 16 H 0.000000 17 H 1.803906 0.000000 18 H 2.255751 2.885547 0.000000 19 H 2.888685 2.255315 1.800564 0.000000 20 H 4.756782 4.757614 4.134184 4.128213 0.000000 21 H 4.131768 4.133284 4.758453 4.753524 2.461903 22 H 2.684182 4.416032 3.666667 5.070542 5.294710 23 H 3.665869 5.072240 2.688766 4.414782 4.607623 21 22 23 21 H 0.000000 22 H 4.609400 0.000000 23 H 5.294267 2.759344 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1341083 0.6508713 0.5442114 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.5959857685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000513 -0.000159 0.000179 Rot= 1.000000 0.000100 -0.000322 -0.000053 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.911046248800E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 -0.003771192 -0.004106307 0.005408063 2 6 0.001407870 -0.000307896 0.001438670 3 6 0.000870550 0.000817800 -0.000498946 4 6 -0.000020531 -0.000366063 0.001378379 5 6 0.001314466 -0.000055334 -0.001432356 6 6 0.005041858 0.004237321 -0.003295601 7 6 -0.000914021 -0.002224507 0.000661311 8 6 -0.000958162 -0.000733027 -0.001194538 9 6 -0.001088871 0.001458991 -0.000859658 10 6 -0.000384801 0.001578203 -0.000486126 11 8 -0.001085773 -0.000330486 0.001027192 12 8 -0.000085046 -0.001298369 -0.000777262 13 8 -0.000077372 0.001753755 -0.000926599 14 1 -0.000103486 0.000445454 -0.000145497 15 1 -0.000062428 0.000064144 -0.000049779 16 1 0.000383674 -0.000243237 0.000587098 17 1 -0.001636024 -0.000264058 0.000249714 18 1 -0.000284826 -0.000212539 -0.000312543 19 1 0.000523148 -0.000027839 -0.000052773 20 1 0.000058996 0.000261934 -0.000284961 21 1 0.000556664 -0.000242468 -0.000516279 22 1 0.000110993 -0.000018540 0.000141417 23 1 0.000204313 -0.000186932 -0.000058925 ------------------------------------------------------------------- Cartesian Forces: Max 0.005408063 RMS 0.001502760 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000044948 at pt 24 Maximum DWI gradient std dev = 0.802081920 at pt 36 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25561 NET REACTION COORDINATE UP TO THIS POINT = 11.31707 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.204979 0.721575 1.571042 2 6 0 1.209357 -0.725857 1.570734 3 6 0 1.900594 -1.408689 0.644740 4 6 0 2.698087 -0.760907 -0.421668 5 6 0 2.698029 0.760946 -0.422641 6 6 0 1.902716 1.411036 0.646696 7 6 0 -1.642466 -1.136530 -0.399656 8 6 0 -0.777374 -0.674312 -1.531407 9 6 0 -0.777089 0.675421 -1.530673 10 6 0 -1.642590 1.136555 -0.400742 11 8 0 -2.161647 -0.000091 0.252007 12 8 0 -1.966813 2.222716 0.039826 13 8 0 -1.966411 -2.222813 0.041452 14 1 0 1.918895 2.513215 0.644729 15 1 0 1.915935 -2.509428 0.640240 16 1 0 2.315117 1.128605 -1.414814 17 1 0 3.755522 1.127900 -0.334005 18 1 0 2.313854 -1.127833 -1.415039 19 1 0 3.760253 -1.126803 -0.338656 20 1 0 0.633168 -1.233400 2.359357 21 1 0 0.633928 1.230573 2.360179 22 1 0 -0.269073 1.380836 -2.188589 23 1 0 -0.269752 -1.380693 -2.189105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447438 0.000000 3 C 2.424858 1.342212 0.000000 4 C 2.897933 2.487410 1.480824 0.000000 5 C 2.491088 2.898321 2.546079 1.521854 0.000000 6 C 1.347816 2.429177 2.819726 2.547814 1.482775 7 C 3.929904 3.490557 3.703796 4.356831 4.737177 8 C 3.937437 3.684160 3.527950 3.649362 3.920173 9 C 3.681217 3.940593 4.030623 3.920431 3.648493 10 C 3.488379 3.935594 4.486140 4.737328 4.356896 11 O 3.687116 3.691808 4.317428 4.964846 4.964955 12 O 3.828617 4.596283 5.339462 5.556643 4.910336 13 O 4.589856 3.829502 3.997559 4.910111 5.556546 14 H 2.139557 3.442748 3.921946 3.530470 2.194715 15 H 3.436746 2.132181 1.100855 2.190145 3.526575 16 H 3.211450 3.684457 3.294154 2.168701 1.125256 17 H 3.209295 3.680679 3.291349 2.166436 1.122855 18 H 3.683286 3.208791 2.119518 1.126524 2.167932 19 H 3.686851 3.211479 2.122465 1.126484 2.167710 20 H 2.184110 1.100691 2.139394 3.495888 3.997572 21 H 1.099052 2.186770 3.393063 3.995675 3.496448 22 H 4.091733 4.555921 4.529531 4.063633 3.508067 23 H 4.553357 4.093038 3.569574 3.509421 4.063833 6 7 8 9 10 6 C 0.000000 7 C 4.489239 0.000000 8 C 4.034315 1.497628 0.000000 9 C 3.530358 2.304613 1.349733 0.000000 10 C 3.706975 2.273085 2.303529 1.496156 0.000000 11 O 4.320429 1.409151 2.356131 2.356112 1.409774 12 O 4.000047 3.403362 3.503757 2.505201 1.216127 13 O 5.342408 1.216358 2.507100 3.505113 3.403784 14 H 1.102299 5.205254 4.708053 3.921504 3.958836 15 H 3.920492 3.953284 3.916326 4.701968 5.199994 16 H 2.121241 4.671600 3.581564 3.127385 4.085567 17 H 2.115379 5.854078 5.022836 4.709704 5.398532 18 H 3.296308 4.084550 3.126486 3.580367 4.670087 19 H 3.295753 5.403072 4.713540 5.025573 5.858102 20 H 3.396764 3.577715 4.176152 4.556836 4.291143 21 H 2.139723 4.289736 4.556841 4.175870 3.579673 22 H 3.571614 3.379884 2.216730 1.090204 2.267735 23 H 4.533778 2.268499 1.090514 2.217775 3.379270 11 12 13 14 15 11 O 0.000000 12 O 2.241395 0.000000 13 O 2.241192 4.445529 0.000000 14 H 4.808509 3.943225 6.155445 0.000000 15 H 4.803558 6.150562 3.938694 5.022645 0.000000 16 H 4.908529 4.652739 5.628871 2.513136 4.197365 17 H 6.052162 5.838107 6.641443 2.500043 4.190869 18 H 4.907235 5.627337 4.651991 4.201889 2.508250 19 H 6.057001 6.645435 5.842979 4.196114 2.504276 20 H 3.711195 4.907633 3.620695 4.316268 2.495816 21 H 3.711356 3.623843 4.905521 2.497815 4.311536 22 H 3.383091 2.925221 4.565120 3.754621 5.283057 23 H 3.382951 4.564286 2.926295 5.289925 3.749195 16 17 18 19 20 16 H 0.000000 17 H 1.800809 0.000000 18 H 2.256438 2.887104 0.000000 19 H 2.886762 2.254712 1.802962 0.000000 20 H 4.759452 4.751740 4.133028 4.131500 0.000000 21 H 4.133686 4.124744 4.757784 4.755506 2.463974 22 H 2.709315 4.438561 3.682840 5.093719 5.322789 23 H 3.684787 5.092864 2.708900 4.441797 4.639554 21 22 23 21 H 0.000000 22 H 4.639966 0.000000 23 H 5.322719 2.761529 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1315194 0.6458808 0.5413101 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.0315099600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000718 0.000069 0.000310 Rot= 1.000000 -0.000060 -0.000138 0.000025 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.912951003702E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 0.006540748 0.004301073 -0.004318245 2 6 0.000650527 0.000365773 0.000445314 3 6 0.000714761 -0.000402897 0.001127426 4 6 0.000784839 0.000339880 -0.001074831 5 6 -0.001169354 0.000185609 0.001413749 6 6 -0.003444966 -0.003888294 0.004458587 7 6 -0.000162013 0.001226803 -0.001055036 8 6 -0.001040334 0.000770378 -0.000630623 9 6 -0.000850999 -0.001580752 -0.001337889 10 6 -0.000424397 -0.001335993 -0.000314745 11 8 -0.000148512 0.000225903 -0.000065448 12 8 -0.000955127 0.001571709 0.000508309 13 8 -0.000685488 -0.001118939 0.000235315 14 1 -0.000068475 -0.000960324 0.000059628 15 1 0.000031336 -0.000516675 -0.000040146 16 1 -0.000070895 0.000012561 -0.000272448 17 1 0.001689535 0.000356520 -0.000236342 18 1 0.000247886 0.000098981 0.000252177 19 1 -0.000718782 0.000087051 0.000122159 20 1 -0.000145897 -0.000222732 -0.000099181 21 1 -0.000974310 0.000242173 0.000477888 22 1 0.000150393 0.000008328 0.000121900 23 1 0.000049524 0.000233863 0.000222482 ------------------------------------------------------------------- Cartesian Forces: Max 0.006540748 RMS 0.001515728 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000045307 at pt 28 Maximum DWI gradient std dev = 0.838195829 at pt 32 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25629 NET REACTION COORDINATE UP TO THIS POINT = 11.57336 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225296 0.725380 1.578783 2 6 0 1.221709 -0.723993 1.578013 3 6 0 1.909074 -1.409466 0.650972 4 6 0 2.701275 -0.760283 -0.420651 5 6 0 2.700053 0.761546 -0.419736 6 6 0 1.906557 1.407810 0.651460 7 6 0 -1.648910 -1.136396 -0.404162 8 6 0 -0.789983 -0.674736 -1.540168 9 6 0 -0.790393 0.673418 -1.541427 10 6 0 -1.648623 1.136251 -0.403960 11 8 0 -2.162923 0.000120 0.253449 12 8 0 -1.968827 2.223587 0.040576 13 8 0 -1.970513 -2.223232 0.038507 14 1 0 1.921664 2.508564 0.646233 15 1 0 1.925660 -2.511372 0.645919 16 1 0 2.313459 1.127624 -1.411190 17 1 0 3.763811 1.128974 -0.342711 18 1 0 2.314789 -1.127992 -1.411585 19 1 0 3.761450 -1.126482 -0.338873 20 1 0 0.646552 -1.231834 2.367461 21 1 0 0.645752 1.230172 2.369045 22 1 0 -0.284586 1.379654 -2.200288 23 1 0 -0.284594 -1.380181 -2.199753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449377 0.000000 3 C 2.426098 1.342293 0.000000 4 C 2.895417 2.486984 1.482362 0.000000 5 C 2.484008 2.895398 2.546636 1.521829 0.000000 6 C 1.337817 2.423242 2.817277 2.545903 1.481470 7 C 3.957189 3.512770 3.721172 4.366445 4.745093 8 C 3.968568 3.711117 3.553285 3.667359 3.936830 9 C 3.715025 3.966386 4.053657 3.937433 3.667311 10 C 3.515608 3.953168 4.500085 4.745391 4.364819 11 O 3.709790 3.706015 4.327368 4.969210 4.968046 12 O 3.848783 4.607761 5.348810 5.561121 4.914051 13 O 4.613021 3.848127 4.011050 4.916976 5.561751 14 H 2.129395 3.436215 3.918053 3.525818 2.189578 15 H 3.440539 2.135198 1.102043 2.192137 3.528073 16 H 3.207154 3.681811 3.294368 2.166970 1.125366 17 H 3.209219 3.685776 3.297140 2.168951 1.128059 18 H 3.682972 3.208697 2.120843 1.125403 2.168535 19 H 3.679521 3.207294 2.119238 1.124616 2.167429 20 H 2.188069 1.100880 2.138189 3.495399 3.994859 21 H 1.102361 2.185455 3.393441 3.996184 3.495292 22 H 4.121795 4.579281 4.552034 4.081887 3.529943 23 H 4.581538 4.119594 3.597176 3.530566 4.082104 6 7 8 9 10 6 C 0.000000 7 C 4.497629 0.000000 8 C 4.051118 1.497129 0.000000 9 C 3.552692 2.303443 1.348155 0.000000 10 C 3.718462 2.272647 2.303889 1.498201 0.000000 11 O 4.324427 1.410082 2.357426 2.357700 1.409781 12 O 4.007152 3.404354 3.505524 2.508877 1.217556 13 O 5.347135 1.216798 2.506733 3.504206 3.403750 14 H 1.100870 5.209421 4.718769 3.938130 3.966498 15 H 3.919233 3.971243 3.940422 4.722744 5.213722 16 H 2.120989 4.673356 3.591168 3.139612 4.088115 17 H 2.124975 5.867983 5.042253 4.731303 5.412786 18 H 3.294404 4.089729 3.140316 3.592227 4.674478 19 H 3.293027 5.410763 4.728925 5.040342 5.864562 20 H 3.391164 3.600021 4.200424 4.579760 4.307718 21 H 2.138056 4.307760 4.579516 4.202890 3.600353 22 H 3.596438 3.379047 2.216236 1.090278 2.268620 23 H 4.550104 2.268245 1.090010 2.215060 3.379035 11 12 13 14 15 11 O 0.000000 12 O 2.242051 0.000000 13 O 2.241989 4.446820 0.000000 14 H 4.809410 3.947652 6.156969 0.000000 15 H 4.814367 6.160625 3.953750 5.019938 0.000000 16 H 4.907166 4.652605 5.628701 2.508682 4.198140 17 H 6.062664 5.848780 6.653201 2.504952 4.196226 18 H 4.908654 5.629496 4.654690 4.196868 2.509679 19 H 6.059560 6.648535 5.848135 4.191516 2.501572 20 H 3.725575 4.918794 3.640869 4.310350 2.497407 21 H 3.725243 3.639323 4.919578 2.496061 4.313523 22 H 3.384093 2.927518 4.564575 3.774210 5.303411 23 H 3.384014 4.565398 2.926238 5.299957 3.776595 16 17 18 19 20 16 H 0.000000 17 H 1.801436 0.000000 18 H 2.255616 2.887222 0.000000 19 H 2.885747 2.255460 1.800983 0.000000 20 H 4.756451 4.757705 4.132190 4.127704 0.000000 21 H 4.133030 4.133540 4.758128 4.753337 2.462006 22 H 2.726909 4.461273 3.696903 5.110381 5.343334 23 H 3.696051 5.112147 2.727930 4.460685 4.663528 21 22 23 21 H 0.000000 22 H 4.665478 0.000000 23 H 5.343539 2.759834 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1291070 0.6416574 0.5389099 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.5787570687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000570 0.000027 0.000305 Rot= 1.000000 0.000031 -0.000293 0.000006 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.915127669607E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 -0.003461390 -0.003529938 0.005014019 2 6 0.001509081 -0.000145755 0.000882056 3 6 0.000644533 -0.000125608 0.000290488 4 6 0.000032470 -0.000039536 0.000554221 5 6 0.002048128 -0.000163406 -0.000690683 6 6 0.004105256 0.003190605 -0.002945830 7 6 -0.000664178 0.000355769 0.000140679 8 6 -0.001211708 -0.000522966 -0.000653379 9 6 -0.001338208 0.001180462 0.000122067 10 6 -0.000778260 0.000720524 0.000249368 11 8 0.000448410 -0.000030916 -0.001075254 12 8 0.000010639 -0.001304775 -0.000880964 13 8 -0.000490289 -0.000157923 -0.000126566 14 1 -0.000060913 0.000673667 -0.000110148 15 1 -0.000184168 0.000455835 0.000012057 16 1 -0.000190828 0.000177921 -0.000187308 17 1 -0.001601163 -0.000415773 0.000299048 18 1 -0.000068824 0.000002549 -0.000209515 19 1 0.000526229 -0.000089076 -0.000024214 20 1 -0.000087211 0.000223565 -0.000100124 21 1 0.000656838 -0.000215009 -0.000612681 22 1 0.000011876 -0.000039787 0.000041850 23 1 0.000143681 -0.000200430 0.000010815 ------------------------------------------------------------------- Cartesian Forces: Max 0.005014019 RMS 0.001263271 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000035929 at pt 27 Maximum DWI gradient std dev = 0.810225178 at pt 34 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25606 NET REACTION COORDINATE UP TO THIS POINT = 11.82942 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.232016 0.722384 1.587320 2 6 0 1.236070 -0.725362 1.586988 3 6 0 1.920229 -1.409578 0.656446 4 6 0 2.706577 -0.760327 -0.419736 5 6 0 2.707340 0.761489 -0.418634 6 6 0 1.920217 1.410201 0.656848 7 6 0 -1.656160 -1.136233 -0.407828 8 6 0 -0.802751 -0.674623 -1.546973 9 6 0 -0.802015 0.674685 -1.545708 10 6 0 -1.655341 1.136459 -0.407101 11 8 0 -2.168636 0.000139 0.245628 12 8 0 -1.974696 2.222941 0.036794 13 8 0 -1.973987 -2.223360 0.039534 14 1 0 1.932673 2.510876 0.651529 15 1 0 1.935928 -2.510714 0.652400 16 1 0 2.314367 1.130815 -1.407808 17 1 0 3.765974 1.126638 -0.338591 18 1 0 2.314412 -1.126455 -1.409465 19 1 0 3.768699 -1.126948 -0.345457 20 1 0 0.663543 -1.232643 2.378503 21 1 0 0.662500 1.230646 2.378844 22 1 0 -0.300475 1.379994 -2.208719 23 1 0 -0.300795 -1.380740 -2.208971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447752 0.000000 3 C 2.425990 1.342436 0.000000 4 C 2.898454 2.488083 1.482578 0.000000 5 C 2.490374 2.897910 2.547326 1.521817 0.000000 6 C 1.346288 2.427725 2.819779 2.547271 1.482246 7 C 3.971982 3.537387 3.741385 4.378918 4.758319 8 C 3.989448 3.739128 3.579083 3.686921 3.956805 9 C 3.735696 3.990953 4.074831 3.954401 3.686923 10 C 3.533554 3.975302 4.516430 4.756499 4.378781 11 O 3.726420 3.730633 4.344524 4.978827 4.979562 12 O 3.865075 4.626512 5.361865 5.569795 4.925923 13 O 4.620769 3.865628 4.025884 4.925349 5.570822 14 H 2.136663 3.439997 3.920477 3.528074 2.192194 15 H 3.438385 2.133246 1.101256 2.192540 3.528385 16 H 3.210777 3.684688 3.296982 2.169455 1.126630 17 H 3.208348 3.679426 3.290785 2.165536 1.122696 18 H 3.683817 3.209740 2.122151 1.125791 2.168057 19 H 3.686518 3.210892 2.121445 1.126069 2.167494 20 H 2.184322 1.100735 2.139169 3.496743 3.997205 21 H 1.099631 2.186776 3.394013 3.996784 3.496765 22 H 4.146190 4.604442 4.574102 4.101681 3.554420 23 H 4.602659 4.147383 3.625521 3.553950 4.104062 6 7 8 9 10 6 C 0.000000 7 C 4.517559 0.000000 8 C 4.076502 1.496343 0.000000 9 C 3.578098 2.302989 1.349308 0.000000 10 C 3.740526 2.272692 2.303526 1.495937 0.000000 11 O 4.344662 1.407472 2.352522 2.351924 1.407390 12 O 4.026830 3.403411 3.503947 2.505312 1.216336 13 O 5.361778 1.217781 2.507465 3.505021 3.404321 14 H 1.100758 5.225262 4.739552 3.959541 3.985419 15 H 3.920949 3.989533 3.963437 4.740756 5.227009 16 H 2.120428 4.680230 3.604913 3.152603 4.093901 17 H 2.116158 5.875791 5.057467 4.746358 5.421757 18 H 3.295400 4.094975 3.152740 3.602053 4.678083 19 H 3.295243 5.425226 4.748304 5.057461 5.877672 20 H 3.395283 3.626838 4.227382 4.602737 4.330064 21 H 2.139945 4.329417 4.603156 4.225637 3.625293 22 H 3.625446 3.378238 2.216222 1.090223 2.267333 23 H 4.575496 2.267359 1.090322 2.217185 3.379027 11 12 13 14 15 11 O 0.000000 12 O 2.240998 0.000000 13 O 2.241498 4.446301 0.000000 14 H 4.825897 3.965896 6.168429 0.000000 15 H 4.828798 6.170854 3.968073 5.021591 0.000000 16 H 4.910152 4.655714 5.633406 2.508211 4.201001 17 H 6.068765 5.856456 6.656772 2.501488 4.190641 18 H 4.909813 5.630858 4.657592 4.198047 2.512112 19 H 6.072203 6.659914 5.859076 4.195084 2.503913 20 H 3.753684 4.938113 3.661811 4.313591 2.496370 21 H 3.752344 3.663966 4.934936 2.497187 4.312773 22 H 3.379029 2.925048 4.565023 3.800902 5.322133 23 H 3.379454 4.564200 2.926662 5.321232 3.803579 16 17 18 19 20 16 H 0.000000 17 H 1.802888 0.000000 18 H 2.257271 2.886214 0.000000 19 H 2.888108 2.253598 1.801961 0.000000 20 H 4.758918 4.751199 4.133442 4.131964 0.000000 21 H 4.132477 4.126357 4.757733 4.756947 2.463290 22 H 2.746078 4.483031 3.709276 5.129783 5.366358 23 H 3.713333 5.130680 2.746485 4.483066 4.690075 21 22 23 21 H 0.000000 22 H 4.689921 0.000000 23 H 5.366128 2.760733 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1271984 0.6366382 0.5357351 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.0591173719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000669 -0.000099 0.000186 Rot= 1.000000 0.000020 -0.000049 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.916832658368E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 0.004846003 0.002870451 -0.003310609 2 6 0.000748184 -0.000006764 0.000294576 3 6 0.000683505 0.000428439 0.000160603 4 6 0.000414916 -0.000252924 0.000394119 5 6 -0.001494690 -0.000127258 0.000443386 6 6 -0.002712858 -0.003322836 0.003500612 7 6 -0.000589380 -0.002543959 -0.000066441 8 6 -0.000263397 0.000264512 -0.001292361 9 6 -0.000028742 -0.000539184 -0.001949009 10 6 -0.000072115 0.000126332 -0.001386173 11 8 -0.002167421 -0.000228987 0.002903748 12 8 -0.000787594 0.001139332 0.000496478 13 8 -0.000024423 0.001636607 -0.000860344 14 1 0.000059004 0.000224977 0.000134628 15 1 0.000051026 -0.000083416 -0.000085056 16 1 0.000399974 -0.000257554 0.000367267 17 1 0.001632633 0.000524345 -0.000288222 18 1 -0.000034707 -0.000033918 0.000115792 19 1 -0.000377164 0.000078925 0.000019568 20 1 0.000007775 -0.000181631 -0.000009300 21 1 -0.000564637 0.000140235 0.000293749 22 1 0.000189765 0.000008764 0.000085200 23 1 0.000084341 0.000135510 0.000037787 ------------------------------------------------------------------- Cartesian Forces: Max 0.004846003 RMS 0.001291546 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000031910 at pt 32 Maximum DWI gradient std dev = 0.829890207 at pt 53 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25458 NET REACTION COORDINATE UP TO THIS POINT = 12.08400 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.249490 0.724001 1.594344 2 6 0 1.248360 -0.724816 1.594312 3 6 0 1.926520 -1.408853 0.659999 4 6 0 2.710227 -0.760694 -0.416137 5 6 0 2.708813 0.761093 -0.416098 6 6 0 1.923816 1.407962 0.661190 7 6 0 -1.660487 -1.136833 -0.409936 8 6 0 -0.814742 -0.674382 -1.557463 9 6 0 -0.814863 0.674371 -1.558351 10 6 0 -1.661529 1.136319 -0.412082 11 8 0 -2.165926 -0.000116 0.258164 12 8 0 -1.978155 2.223382 0.034497 13 8 0 -1.979647 -2.222534 0.032739 14 1 0 1.942785 2.511521 0.658985 15 1 0 1.940849 -2.509568 0.653298 16 1 0 2.315412 1.127801 -1.403768 17 1 0 3.773250 1.129258 -0.347817 18 1 0 2.314290 -1.127375 -1.404157 19 1 0 3.771954 -1.127085 -0.345747 20 1 0 0.681962 -1.232829 2.389575 21 1 0 0.678878 1.229733 2.389121 22 1 0 -0.315432 1.380450 -2.222213 23 1 0 -0.316602 -1.380478 -2.222237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448817 0.000000 3 C 2.424961 1.341919 0.000000 4 C 2.894841 2.486010 1.480667 0.000000 5 C 2.484528 2.895271 2.545315 1.521787 0.000000 6 C 1.339140 2.423984 2.816816 2.546005 1.481624 7 C 3.993471 3.556425 3.753049 4.386873 4.763711 8 C 4.018758 3.767309 3.601541 3.706141 3.972246 9 C 3.768754 4.019191 4.095861 3.973704 3.705207 10 C 3.559464 3.994609 4.527842 4.765598 4.386423 11 O 3.738287 3.737356 4.346737 4.980966 4.979674 12 O 3.885738 4.640614 5.369439 5.575725 4.930416 13 O 4.641983 3.886091 4.039019 4.932888 5.575405 14 H 2.133256 3.439613 3.920407 3.528774 2.192397 15 H 3.437952 2.133164 1.100829 2.189564 3.525705 16 H 3.207479 3.682291 3.293172 2.167419 1.124602 17 H 3.210232 3.685718 3.296681 2.169471 1.128376 18 H 3.681359 3.207659 2.119042 1.125791 2.167538 19 H 3.681481 3.208454 2.120506 1.125372 2.168048 20 H 2.187159 1.100604 2.138070 3.494108 3.994453 21 H 1.101378 2.185473 3.392434 3.994702 3.494212 22 H 4.176842 4.630707 4.594965 4.123229 3.576550 23 H 4.631173 4.176727 3.652354 3.578802 4.123299 6 7 8 9 10 6 C 0.000000 7 C 4.524436 0.000000 8 C 4.093687 1.498654 0.000000 9 C 3.600678 2.305297 1.348753 0.000000 10 C 3.752387 2.273153 2.303820 1.498056 0.000000 11 O 4.344088 1.412073 2.361532 2.362208 1.412491 12 O 4.035224 3.404332 3.504983 2.507957 1.217124 13 O 5.367726 1.215143 2.506496 3.504333 3.403081 14 H 1.103724 5.238000 4.760942 3.987020 4.003679 15 H 3.917575 3.998061 3.981036 4.756344 5.234946 16 H 2.120350 4.682312 3.615156 3.166721 4.098729 17 H 2.125129 5.887658 5.076025 4.766875 5.435163 18 H 3.293336 4.097245 3.165366 3.614092 4.681417 19 H 3.294844 5.432829 4.765603 5.074894 5.886437 20 H 3.391651 3.651513 4.258063 4.632928 4.353631 21 H 2.137144 4.348331 4.629479 4.257021 3.651434 22 H 3.650890 3.380862 2.216650 1.090271 2.268953 23 H 4.594455 2.269323 1.090247 2.216170 3.379313 11 12 13 14 15 11 O 0.000000 12 O 2.242594 0.000000 13 O 2.241575 4.445917 0.000000 14 H 4.832233 3.980801 6.179720 0.000000 15 H 4.828984 6.175948 3.979670 5.021093 0.000000 16 H 4.910866 4.658715 5.633457 2.511669 4.195506 17 H 6.075895 5.867020 6.668970 2.504976 4.195352 18 H 4.909823 5.632263 4.658534 4.199540 2.506599 19 H 6.073976 6.665881 5.867212 4.194616 2.502458 20 H 3.764700 4.956614 3.690306 4.313325 2.495900 21 H 3.761172 3.686654 4.953629 2.496760 4.311383 22 H 3.388592 2.927101 4.564637 3.831471 5.337753 23 H 3.387889 4.565240 2.925696 5.343587 3.826177 16 17 18 19 20 16 H 0.000000 17 H 1.800090 0.000000 18 H 2.255176 2.887354 0.000000 19 H 2.885383 2.256344 1.801393 0.000000 20 H 4.757119 4.756977 4.131346 4.128101 0.000000 21 H 4.132147 4.132319 4.755995 4.754073 2.462564 22 H 2.766772 4.504862 3.724760 5.149328 5.393757 23 H 3.726775 5.151612 2.766750 4.505742 4.720990 21 22 23 21 H 0.000000 22 H 4.719721 0.000000 23 H 5.391549 2.760927 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1245554 0.6326370 0.5336138 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.5763474683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000731 0.000064 0.000506 Rot= 1.000000 -0.000061 -0.000342 0.000044 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.918282152988E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 -0.001948788 -0.002008909 0.003589065 2 6 0.000949674 0.000182440 0.000900675 3 6 0.000507894 -0.000483039 0.000910312 4 6 0.000604556 0.000529875 -0.000888453 5 6 0.002267531 0.000270421 -0.000157073 6 6 0.003594059 0.003704004 -0.001780946 7 6 -0.000207956 0.004714972 -0.000919138 8 6 -0.001607160 0.000167610 0.000565197 9 6 -0.001869514 -0.000368572 0.000684356 10 6 -0.001026623 -0.001116698 0.001635057 11 8 0.002689089 0.000456817 -0.004496317 12 8 -0.000255123 -0.000522568 -0.000670101 13 8 -0.001146538 -0.003280289 0.001104878 14 1 -0.000330849 -0.001378301 -0.000219926 15 1 -0.000082345 -0.000487179 0.000057767 16 1 -0.000401695 0.000188560 -0.000612820 17 1 -0.001706461 -0.000538790 0.000380249 18 1 0.000080815 -0.000018598 -0.000161155 19 1 0.000018714 0.000024488 0.000109421 20 1 -0.000241529 0.000086042 -0.000041125 21 1 0.000185680 -0.000073019 -0.000190066 22 1 -0.000084016 -0.000013445 0.000066160 23 1 0.000010585 -0.000035820 0.000133983 ------------------------------------------------------------------- Cartesian Forces: Max 0.004714972 RMS 0.001442483 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000045364 at pt 36 Maximum DWI gradient std dev = 0.924013865 at pt 53 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25156 NET REACTION COORDINATE UP TO THIS POINT = 12.33556 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260607 0.723561 1.603345 2 6 0 1.261618 -0.724650 1.602889 3 6 0 1.936834 -1.409886 0.665837 4 6 0 2.713862 -0.760080 -0.417772 5 6 0 2.715267 0.761659 -0.416431 6 6 0 1.937726 1.410214 0.666810 7 6 0 -1.668700 -1.135622 -0.414898 8 6 0 -0.826909 -0.674656 -1.561849 9 6 0 -0.826635 0.673742 -1.561801 10 6 0 -1.666713 1.136374 -0.412181 11 8 0 -2.173875 0.000375 0.241511 12 8 0 -1.981214 2.223347 0.035677 13 8 0 -1.980679 -2.223979 0.036795 14 1 0 1.947860 2.508521 0.660008 15 1 0 1.955379 -2.512375 0.662508 16 1 0 2.315599 1.129307 -1.402730 17 1 0 3.775351 1.126869 -0.346405 18 1 0 2.312826 -1.127780 -1.403158 19 1 0 3.775296 -1.126328 -0.350989 20 1 0 0.701915 -1.232310 2.403256 21 1 0 0.700629 1.230501 2.403589 22 1 0 -0.336568 1.379842 -2.232668 23 1 0 -0.336517 -1.380716 -2.232710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448212 0.000000 3 C 2.426479 1.342956 0.000000 4 C 2.897939 2.488642 1.483318 0.000000 5 C 2.489374 2.898252 2.548112 1.521740 0.000000 6 C 1.344277 2.427141 2.820101 2.547328 1.482770 7 C 4.013814 3.581497 3.774001 4.398624 4.776908 8 C 4.041186 3.792099 3.625110 3.721998 3.990238 9 C 3.791729 4.041233 4.115901 3.987452 3.723530 10 C 3.577984 4.012361 4.542149 4.773469 4.397975 11 O 3.764739 3.765849 4.366556 4.990282 4.991608 12 O 3.900814 4.654331 5.380389 5.581236 4.939420 13 O 4.652742 3.900400 4.050351 4.938456 5.583132 14 H 2.132670 3.437055 3.918427 3.525921 2.190699 15 H 3.440809 2.135786 1.102650 2.193819 3.529992 16 H 3.211560 3.685346 3.296958 2.167611 1.125915 17 H 3.207509 3.680587 3.292401 2.166201 1.123414 18 H 3.684249 3.209965 2.121721 1.125620 2.169233 19 H 3.683092 3.208981 2.119972 1.124828 2.166203 20 H 2.185733 1.100715 2.138967 3.497018 3.997516 21 H 1.100434 2.185965 3.394058 3.996948 3.497298 22 H 4.206741 4.657744 4.620852 4.144663 3.604797 23 H 4.657693 4.206694 3.683823 3.603332 4.147533 6 7 8 9 10 6 C 0.000000 7 C 4.545072 0.000000 8 C 4.117865 1.495526 0.000000 9 C 3.626402 2.301795 1.348398 0.000000 10 C 3.772425 2.271999 2.303657 1.497126 0.000000 11 O 4.367355 1.405903 2.349912 2.349555 1.405354 12 O 4.051864 3.403434 3.504702 2.507243 1.216963 13 O 5.381280 1.218966 2.507439 3.504870 3.404721 14 H 1.098375 5.245446 4.771646 4.000084 4.012171 15 H 3.922632 4.023705 4.008254 4.778964 5.252417 16 H 2.122426 4.688320 3.626976 3.179069 4.103662 17 H 2.117488 5.895866 5.089557 4.781296 5.442470 18 H 3.296496 4.102349 3.176230 3.623102 4.684566 19 H 3.293421 5.444378 4.780217 5.087640 5.893982 20 H 3.394909 3.683905 4.286064 4.657379 4.375815 21 H 2.139885 4.376771 4.657005 4.285654 3.679909 22 H 3.685147 3.377340 2.216167 1.090324 2.267760 23 H 4.622628 2.266985 1.090440 2.216108 3.379273 11 12 13 14 15 11 O 0.000000 12 O 2.240779 0.000000 13 O 2.242094 4.447327 0.000000 14 H 4.842998 3.988576 6.182101 0.000000 15 H 4.851998 6.190053 3.995903 5.020903 0.000000 16 H 4.912574 4.661388 5.636910 2.508456 4.202001 17 H 6.083413 5.872503 6.671349 2.502310 4.192171 18 H 4.910005 5.633745 4.659324 4.196730 2.512339 19 H 6.083842 6.671374 5.872517 4.192107 2.502079 20 H 3.803002 4.974554 3.712123 4.311045 2.497988 21 H 3.801390 3.712820 4.972379 2.495796 4.314497 22 H 3.376416 2.926048 4.565204 3.854880 5.365111 23 H 3.377138 4.565072 2.926604 5.358391 3.862088 16 17 18 19 20 16 H 0.000000 17 H 1.801862 0.000000 18 H 2.257088 2.887758 0.000000 19 H 2.885266 2.253201 1.801633 0.000000 20 H 4.760960 4.751039 4.134580 4.128289 0.000000 21 H 4.135992 4.126393 4.759411 4.753516 2.462812 22 H 2.790260 4.530989 3.741061 5.170012 5.421585 23 H 3.744702 5.172386 2.787678 4.529082 4.753162 21 22 23 21 H 0.000000 22 H 4.753205 0.000000 23 H 5.421198 2.760558 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1226438 0.6280292 0.5305812 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.1114799563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.001137 0.000016 0.000262 Rot= 1.000000 0.000046 -0.000213 -0.000023 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.919616095082E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 0.002901201 0.001084816 -0.001215138 2 6 0.001774125 -0.000496789 -0.000044803 3 6 0.000617606 0.000391738 0.000381053 4 6 -0.000504850 -0.000507584 0.001016324 5 6 -0.001233267 -0.000223431 0.000628376 6 6 -0.001389648 -0.003532869 0.001416981 7 6 -0.000527807 -0.005821488 0.000701126 8 6 -0.000135372 -0.000778115 -0.002353283 9 6 0.000002473 0.001313343 -0.001642457 10 6 0.000347302 0.002034177 -0.002483906 11 8 -0.003701840 -0.000548712 0.005296612 12 8 -0.000289393 -0.000178828 0.000020797 13 8 0.000430047 0.003959669 -0.001718937 14 1 0.000252508 0.001925510 0.000102995 15 1 -0.000164913 0.000952959 -0.000078960 16 1 0.000109082 0.000063006 0.000165657 17 1 0.001210577 0.000369698 -0.000169888 18 1 0.000013026 0.000109631 -0.000012144 19 1 0.000361607 -0.000190657 -0.000059847 20 1 -0.000264273 -0.000021226 -0.000196053 21 1 -0.000377639 0.000077955 -0.000165810 22 1 0.000317960 -0.000090379 0.000195964 23 1 0.000251489 0.000107575 0.000215340 ------------------------------------------------------------------- Cartesian Forces: Max 0.005821488 RMS 0.001517429 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000056068 at pt 54 Maximum DWI gradient std dev = 1.124801775 at pt 48 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24974 NET REACTION COORDINATE UP TO THIS POINT = 12.58531 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.274068 0.723306 1.610684 2 6 0 1.276356 -0.725124 1.610971 3 6 0 1.946023 -1.409259 0.671048 4 6 0 2.717727 -0.760339 -0.415069 5 6 0 2.717167 0.761546 -0.413665 6 6 0 1.941695 1.408153 0.670077 7 6 0 -1.671636 -1.137088 -0.415625 8 6 0 -0.838757 -0.674781 -1.572106 9 6 0 -0.838384 0.674547 -1.571693 10 6 0 -1.672769 1.136258 -0.418079 11 8 0 -2.169126 -0.000213 0.258212 12 8 0 -1.987067 2.222917 0.028090 13 8 0 -1.988290 -2.222474 0.028519 14 1 0 1.959088 2.511303 0.666704 15 1 0 1.961879 -2.509882 0.666600 16 1 0 2.311854 1.130411 -1.398368 17 1 0 3.779970 1.128057 -0.351162 18 1 0 2.312329 -1.125442 -1.399577 19 1 0 3.781329 -1.127325 -0.356838 20 1 0 0.718295 -1.232064 2.413410 21 1 0 0.716393 1.230372 2.412814 22 1 0 -0.350249 1.380039 -2.244230 23 1 0 -0.350721 -1.380929 -2.243700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448432 0.000000 3 C 2.425340 1.341622 0.000000 4 C 2.896382 2.486690 1.481983 0.000000 5 C 2.486360 2.895734 2.546303 1.521885 0.000000 6 C 1.341448 2.424629 2.817415 2.546001 1.481200 7 C 4.030405 3.601037 3.787135 4.405503 4.781884 8 C 4.068024 3.822069 3.650505 3.740940 4.006197 9 C 3.819994 4.069466 4.138243 4.005322 3.740393 10 C 3.601424 4.034740 4.556479 4.782629 4.405901 11 O 3.769382 3.771843 4.369244 4.991236 4.990747 12 O 3.922810 4.674013 5.392152 5.588497 4.945763 13 O 4.671600 3.924809 4.068536 4.947849 5.589385 14 H 2.134780 3.439800 3.920586 3.528372 2.191696 15 H 3.437714 2.132401 1.100746 2.191396 3.526992 16 H 3.208914 3.683936 3.296397 2.169457 1.126934 17 H 3.208147 3.681349 3.293364 2.167598 1.125961 18 H 3.682055 3.208877 2.121843 1.125569 2.167173 19 H 3.685422 3.210752 2.122354 1.126640 2.168756 20 H 2.185571 1.101058 2.138818 3.495790 3.995287 21 H 1.100695 2.186430 3.393138 3.995646 3.494549 22 H 4.234390 4.684029 4.642401 4.164076 3.625265 23 H 4.682309 4.235085 3.711009 3.625520 4.165473 6 7 8 9 10 6 C 0.000000 7 C 4.551172 0.000000 8 C 4.134840 1.498287 0.000000 9 C 3.645895 2.304957 1.349328 0.000000 10 C 3.784489 2.273348 2.303739 1.496730 0.000000 11 O 4.364857 1.412104 2.361141 2.361086 1.412553 12 O 4.063393 3.403824 3.503698 2.505241 1.216010 13 O 5.388676 1.214741 2.505749 3.503669 3.402952 14 H 1.103293 5.259692 4.794928 4.026158 4.032107 15 H 3.918088 4.032147 4.027774 4.794999 5.261324 16 H 2.119580 4.687807 3.635279 3.187766 4.103440 17 H 2.121470 5.903817 5.106228 4.798392 5.453155 18 H 3.292406 4.103691 3.187821 3.632709 4.686110 19 H 3.296582 5.453291 4.798631 5.105327 5.905484 20 H 3.392147 3.704624 4.315010 4.683959 4.398121 21 H 2.137780 4.394044 4.682700 4.313070 3.705524 22 H 3.707692 3.380206 2.216456 1.090091 2.267887 23 H 4.639423 2.268509 1.089892 2.216843 3.378895 11 12 13 14 15 11 O 0.000000 12 O 2.242411 0.000000 13 O 2.241407 4.445392 0.000000 14 H 4.849405 4.007885 6.196590 0.000000 15 H 4.850817 6.196875 4.011682 5.021185 0.000000 16 H 4.909353 4.659301 5.636407 2.509149 4.199798 17 H 6.085727 5.882285 6.681545 2.503004 4.192361 18 H 4.908955 5.633343 4.662431 4.197644 2.511688 19 H 6.087412 6.681818 5.885266 4.196167 2.503854 20 H 3.807826 4.994561 3.740886 4.313159 2.496130 21 H 3.805637 3.739085 4.992226 2.496793 4.311611 22 H 3.387568 2.924560 4.563624 3.884113 5.380553 23 H 3.387113 4.563592 2.924519 5.380998 3.884907 16 17 18 19 20 16 H 0.000000 17 H 1.803333 0.000000 18 H 2.255853 2.886417 0.000000 19 H 2.888168 2.255390 1.801463 0.000000 20 H 4.759240 4.752566 4.134149 4.131274 0.000000 21 H 4.132867 4.127412 4.757225 4.756420 2.462436 22 H 2.804388 4.550375 3.752359 5.188358 5.445960 23 H 3.756424 5.190310 2.805290 4.549549 4.780547 21 22 23 21 H 0.000000 22 H 4.779977 0.000000 23 H 5.444331 2.760969 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1203160 0.6239879 0.5283935 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.6326083501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_ENDO_TS_IRC.chk" B after Tr= 0.000932 -0.000167 0.000652 Rot= 1.000000 0.000028 -0.000298 -0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.921361570103E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 0.000563230 -0.000342188 0.001222319 2 6 0.000322090 0.000323611 0.001384520 3 6 0.001046369 -0.000096640 -0.000181395 4 6 0.000854318 0.000005425 -0.000167065 5 6 0.000320406 -0.000002817 -0.001030742 6 6 0.001498085 0.002054449 0.000416367 7 6 -0.000210221 0.005372998 -0.001058513 8 6 -0.001459579 0.001026576 0.000675147 9 6 -0.001521808 -0.001479723 -0.000373892 10 6 -0.000731734 -0.002867860 0.001315278 11 8 0.002547346 0.000384680 -0.004283257 12 8 -0.000897506 0.001635434 0.000439058 13 8 -0.001287025 -0.004057932 0.001520451 14 1 -0.000311499 -0.001176174 -0.000101872 15 1 0.000001094 -0.000467706 -0.000088195 16 1 0.000452785 -0.000339688 0.000469733 17 1 -0.000412380 -0.000019259 0.000037757 18 1 -0.000087658 -0.000150986 -0.000019172 19 1 -0.000730242 0.000256683 0.000144334 20 1 -0.000063236 0.000012538 -0.000307950 21 1 -0.000295809 -0.000057925 -0.000131262 22 1 0.000182356 0.000096529 0.000112143 23 1 0.000220619 -0.000110024 0.000006206 ------------------------------------------------------------------- Cartesian Forces: Max 0.005372998 RMS 0.001291312 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000042102 at pt 48 Maximum DWI gradient std dev = 0.978984092 at pt 51 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25158 NET REACTION COORDINATE UP TO THIS POINT = 12.83688 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Maximum number of steps reached. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.051505 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04071 -12.83688 2 -0.04057 -12.58531 3 -0.04042 -12.33556 4 -0.04025 -12.08400 5 -0.04007 -11.82942 6 -0.03988 -11.57336 7 -0.03969 -11.31707 8 -0.03947 -11.06145 9 -0.03925 -10.80603 10 -0.03901 -10.55051 11 -0.03876 -10.29504 12 -0.03849 -10.03927 13 -0.03822 -9.78374 14 -0.03794 -9.52934 15 -0.03764 -9.27472 16 -0.03731 -9.01907 17 -0.03697 -8.76233 18 -0.03661 -8.50472 19 -0.03624 -8.24697 20 -0.03586 -7.98942 21 -0.03547 -7.73282 22 -0.03504 -7.47612 23 -0.03460 -7.21861 24 -0.03414 -6.96102 25 -0.03366 -6.70320 26 -0.03316 -6.44526 27 -0.03263 -6.18729 28 -0.03207 -5.92918 29 -0.03149 -5.67111 30 -0.03088 -5.41325 31 -0.03025 -5.15629 32 -0.02957 -4.89965 33 -0.02883 -4.64226 34 -0.02804 -4.38398 35 -0.02719 -4.12534 36 -0.02628 -3.86670 37 -0.02529 -3.60812 38 -0.02420 -3.34978 39 -0.02302 -3.09193 40 -0.02169 -2.83417 41 -0.02023 -2.57635 42 -0.01860 -2.31856 43 -0.01688 -2.06636 44 -0.01483 -1.81020 45 -0.01260 -1.55219 46 -0.01018 -1.29354 47 -0.00761 -1.03481 48 -0.00500 -0.77611 49 -0.00259 -0.51740 50 -0.00074 -0.25878 51 0.00000 0.00000 52 -0.00088 0.25885 53 -0.00359 0.51763 54 -0.00796 0.77641 55 -0.01365 1.03519 56 -0.02031 1.29398 57 -0.02773 1.55278 58 -0.03572 1.81159 59 -0.04415 2.07040 60 -0.05290 2.32922 61 -0.06178 2.58804 62 -0.07061 2.84686 63 -0.07911 3.10568 64 -0.08699 3.36448 65 -0.09389 3.62325 66 -0.09944 3.88186 67 -0.10336 4.13977 68 -0.10563 4.39384 69 -0.10672 4.63983 70 -0.10733 4.89217 71 -0.10777 5.14661 72 -0.10812 5.39319 73 -0.10828 5.48067 -------------------------------------------------------------------------- Total number of points: 72 Total number of gradient calculations: 73 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 1.274068 0.723306 1.610684 2 6 0 1.276356 -0.725124 1.610971 3 6 0 1.946023 -1.409259 0.671048 4 6 0 2.717727 -0.760339 -0.415069 5 6 0 2.717167 0.761546 -0.413665 6 6 0 1.941695 1.408153 0.670077 7 6 0 -1.671636 -1.137088 -0.415625 8 6 0 -0.838757 -0.674781 -1.572106 9 6 0 -0.838384 0.674547 -1.571693 10 6 0 -1.672769 1.136258 -0.418079 11 8 0 -2.169126 -0.000213 0.258212 12 8 0 -1.987067 2.222917 0.028090 13 8 0 -1.988290 -2.222474 0.028519 14 1 0 1.959088 2.511303 0.666704 15 1 0 1.961879 -2.509882 0.666600 16 1 0 2.311854 1.130411 -1.398368 17 1 0 3.779970 1.128057 -0.351162 18 1 0 2.312329 -1.125442 -1.399577 19 1 0 3.781329 -1.127325 -0.356838 20 1 0 0.718295 -1.232064 2.413410 21 1 0 0.716393 1.230372 2.412814 22 1 0 -0.350249 1.380039 -2.244230 23 1 0 -0.350721 -1.380929 -2.243700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448432 0.000000 3 C 2.425340 1.341622 0.000000 4 C 2.896382 2.486690 1.481983 0.000000 5 C 2.486360 2.895734 2.546303 1.521885 0.000000 6 C 1.341448 2.424629 2.817415 2.546001 1.481200 7 C 4.030405 3.601037 3.787135 4.405503 4.781884 8 C 4.068024 3.822069 3.650505 3.740940 4.006197 9 C 3.819994 4.069466 4.138243 4.005322 3.740393 10 C 3.601424 4.034740 4.556479 4.782629 4.405901 11 O 3.769382 3.771843 4.369244 4.991236 4.990747 12 O 3.922810 4.674013 5.392152 5.588497 4.945763 13 O 4.671600 3.924809 4.068536 4.947849 5.589385 14 H 2.134780 3.439800 3.920586 3.528372 2.191696 15 H 3.437714 2.132401 1.100746 2.191396 3.526992 16 H 3.208914 3.683936 3.296397 2.169457 1.126934 17 H 3.208147 3.681349 3.293364 2.167598 1.125961 18 H 3.682055 3.208877 2.121843 1.125569 2.167173 19 H 3.685422 3.210752 2.122354 1.126640 2.168756 20 H 2.185571 1.101058 2.138818 3.495790 3.995287 21 H 1.100695 2.186430 3.393138 3.995646 3.494549 22 H 4.234390 4.684029 4.642401 4.164076 3.625265 23 H 4.682309 4.235085 3.711009 3.625520 4.165473 6 7 8 9 10 6 C 0.000000 7 C 4.551172 0.000000 8 C 4.134840 1.498287 0.000000 9 C 3.645895 2.304957 1.349328 0.000000 10 C 3.784489 2.273348 2.303739 1.496730 0.000000 11 O 4.364857 1.412104 2.361141 2.361086 1.412553 12 O 4.063393 3.403824 3.503698 2.505241 1.216010 13 O 5.388676 1.214741 2.505749 3.503669 3.402952 14 H 1.103293 5.259692 4.794928 4.026158 4.032107 15 H 3.918088 4.032147 4.027774 4.794999 5.261324 16 H 2.119580 4.687807 3.635279 3.187766 4.103440 17 H 2.121470 5.903817 5.106228 4.798392 5.453155 18 H 3.292406 4.103691 3.187821 3.632709 4.686110 19 H 3.296582 5.453291 4.798631 5.105327 5.905484 20 H 3.392147 3.704624 4.315010 4.683959 4.398121 21 H 2.137780 4.394044 4.682700 4.313070 3.705524 22 H 3.707692 3.380206 2.216456 1.090091 2.267887 23 H 4.639423 2.268509 1.089892 2.216843 3.378895 11 12 13 14 15 11 O 0.000000 12 O 2.242411 0.000000 13 O 2.241407 4.445392 0.000000 14 H 4.849405 4.007885 6.196590 0.000000 15 H 4.850817 6.196875 4.011682 5.021185 0.000000 16 H 4.909353 4.659301 5.636407 2.509149 4.199798 17 H 6.085727 5.882285 6.681545 2.503004 4.192361 18 H 4.908955 5.633343 4.662431 4.197644 2.511688 19 H 6.087412 6.681818 5.885266 4.196167 2.503854 20 H 3.807826 4.994561 3.740886 4.313159 2.496130 21 H 3.805637 3.739085 4.992226 2.496793 4.311611 22 H 3.387568 2.924560 4.563624 3.884113 5.380553 23 H 3.387113 4.563592 2.924519 5.380998 3.884907 16 17 18 19 20 16 H 0.000000 17 H 1.803333 0.000000 18 H 2.255853 2.886417 0.000000 19 H 2.888168 2.255390 1.801463 0.000000 20 H 4.759240 4.752566 4.134149 4.131274 0.000000 21 H 4.132867 4.127412 4.757225 4.756420 2.462436 22 H 2.804388 4.550375 3.752359 5.188358 5.445960 23 H 3.756424 5.190310 2.805290 4.549549 4.780547 21 22 23 21 H 0.000000 22 H 4.779977 0.000000 23 H 5.444331 2.760969 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1203160 0.6239879 0.5283935 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55464 -1.46029 -1.42813 -1.38935 -1.27566 Alpha occ. eigenvalues -- -1.16877 -1.16830 -0.98502 -0.88876 -0.84475 Alpha occ. eigenvalues -- -0.83984 -0.83658 -0.68953 -0.65079 -0.64906 Alpha occ. eigenvalues -- -0.64548 -0.61571 -0.60884 -0.58712 -0.56856 Alpha occ. eigenvalues -- -0.56448 -0.56027 -0.55970 -0.52114 -0.49981 Alpha occ. eigenvalues -- -0.47171 -0.46937 -0.44720 -0.43939 -0.43839 Alpha occ. eigenvalues -- -0.43611 -0.42920 -0.42766 -0.33080 Alpha virt. eigenvalues -- -0.05354 0.00723 0.04041 0.04054 0.04987 Alpha virt. eigenvalues -- 0.06813 0.07390 0.08686 0.12438 0.12980 Alpha virt. eigenvalues -- 0.13148 0.13271 0.13439 0.13829 0.14868 Alpha virt. eigenvalues -- 0.15367 0.15411 0.16342 0.16602 0.16957 Alpha virt. eigenvalues -- 0.18125 0.18328 0.18450 0.20543 0.20642 Alpha virt. eigenvalues -- 0.21291 0.21552 0.21754 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.139750 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.139653 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.164373 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.128711 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.128808 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164663 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.683100 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.149527 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.149582 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.683203 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.253018 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.229720 13 O 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.229190 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.872559 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.872660 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.923975 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.907823 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.924040 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 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 H 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 H 0.907987 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862179 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.862103 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.811647 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.811728 Mulliken charges: 1 1 C -0.139750 2 C -0.139653 3 C -0.164373 4 C -0.128711 5 C -0.128808 6 C -0.164663 7 C 0.316900 8 C -0.149527 9 C -0.149582 10 C 0.316797 11 O -0.253018 12 O -0.229720 13 O -0.229190 14 H 0.127441 15 H 0.127340 16 H 0.076025 17 H 0.092177 18 H 0.075960 19 H 0.092013 20 H 0.137821 21 H 0.137897 22 H 0.188353 23 H 0.188272 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001853 2 C -0.001832 3 C -0.037033 4 C 0.039262 5 C 0.039394 6 C -0.037222 7 C 0.316900 8 C 0.038745 9 C 0.038771 10 C 0.316797 11 O -0.253018 12 O -0.229720 13 O -0.229190 APT charges: 1 1 C -0.139750 2 C -0.139653 3 C -0.164373 4 C -0.128711 5 C -0.128808 6 C -0.164663 7 C 0.316900 8 C -0.149527 9 C -0.149582 10 C 0.316797 11 O -0.253018 12 O -0.229720 13 O -0.229190 14 H 0.127441 15 H 0.127340 16 H 0.076025 17 H 0.092177 18 H 0.075960 19 H 0.092013 20 H 0.137821 21 H 0.137897 22 H 0.188353 23 H 0.188272 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.001853 2 C -0.001832 3 C -0.037033 4 C 0.039262 5 C 0.039394 6 C -0.037222 7 C 0.316900 8 C 0.038745 9 C 0.038771 10 C 0.316797 11 O -0.253018 12 O -0.229720 13 O -0.229190 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0166 Y= -0.0046 Z= -3.7683 Tot= 4.8270 N-N= 4.436326083501D+02 E-N=-7.899122237942D+02 KE=-4.663650111327D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 40.511 -0.017 113.666 -26.078 0.005 58.391 This type of calculation cannot be archived. BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 6 minutes 0.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 05 11:25:46 2013.