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 03-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\ endo TS\endo_IRC_AM1_2 Default route: MaxDisk=10GB ------------------------------------------------------------------- # irc=(maxpoints=80,recorrect=never,calcall) ram1 geom=connectivity ------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=80,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=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=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=80,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=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=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=80,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.40175 0.76142 -0.51579 C 2.4017 -0.76155 -0.51574 C 1.30335 -1.35726 0.29693 C 0.84594 -0.6986 1.43603 C 0.84605 0.69864 1.43605 C 1.30355 1.35727 0.29698 H 3.37636 1.12951 -0.08828 H 2.35256 -1.14445 -1.5697 H 1.15327 -2.44429 0.19171 H 0.34875 -1.25434 2.24556 H 0.34893 1.25442 2.2456 H 1.15352 2.44429 0.19172 H 3.37623 -1.12966 -0.08806 H 2.35249 1.14425 -1.56977 C -1.46695 -1.1396 -0.24325 C -0.27727 -0.70424 -1.02617 C -0.27728 0.70424 -1.0262 C -1.46693 1.13964 -0.24329 O -2.15485 0.00003 0.21849 H 0.14234 -1.34896 -1.80255 H 0.14239 1.34896 -1.80254 O -1.94944 2.2196 0.05779 O -1.94948 -2.21955 0.05784 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 = 80 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.401745 0.761423 -0.515792 2 6 0 2.401699 -0.761546 -0.515743 3 6 0 1.303348 -1.357264 0.296925 4 6 0 0.845942 -0.698601 1.436028 5 6 0 0.846045 0.698635 1.436048 6 6 0 1.303550 1.357266 0.296981 7 1 0 3.376363 1.129508 -0.088275 8 1 0 2.352562 -1.144446 -1.569699 9 1 0 1.153273 -2.444289 0.191712 10 1 0 0.348748 -1.254344 2.245557 11 1 0 0.348933 1.254423 2.245597 12 1 0 1.153522 2.444289 0.191724 13 1 0 3.376234 -1.129662 -0.088063 14 1 0 2.352488 1.144250 -1.569767 15 6 0 -1.466952 -1.139602 -0.243249 16 6 0 -0.277273 -0.704242 -1.026165 17 6 0 -0.277284 0.704238 -1.026202 18 6 0 -1.466928 1.139639 -0.243289 19 8 0 -2.154853 0.000028 0.218492 20 1 0 0.142335 -1.348962 -1.802546 21 1 0 0.142390 1.348955 -1.802543 22 8 0 -1.949441 2.219600 0.057794 23 8 0 -1.949482 -2.219553 0.057844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522969 0.000000 3 C 2.521075 1.490531 0.000000 4 C 2.891677 2.496748 1.393059 0.000000 5 C 2.496763 2.891656 2.394462 1.397236 0.000000 6 C 1.490524 2.521074 2.714530 2.394457 1.393047 7 H 1.126116 2.169973 3.260338 3.473976 2.985251 8 H 2.178411 1.122430 2.151843 3.391619 3.834196 9 H 3.512241 2.211489 1.102368 2.165687 3.394220 10 H 3.987877 3.475951 2.172331 1.100631 2.171805 11 H 3.475968 3.987854 3.395459 2.171802 1.100632 12 H 2.211488 3.512241 3.805959 3.394209 2.165685 13 H 2.169973 1.126116 2.120584 2.985137 3.473822 14 H 1.122429 2.178405 3.292842 3.834134 3.391588 15 C 4.319143 3.896619 2.830853 2.892046 3.398398 16 C 3.096093 2.727766 2.162260 2.706296 3.048344 17 C 2.727817 3.096133 2.915279 3.048306 2.706395 18 C 3.896657 4.319145 3.768393 3.398323 2.892145 19 O 4.677764 4.677741 3.715851 3.312891 3.312987 20 H 3.348790 2.665642 2.399125 3.377335 3.895684 21 H 2.665634 3.348813 3.616519 3.895615 3.377354 22 O 4.624727 5.305525 4.840638 4.269613 3.468092 23 O 5.305512 4.624669 3.373663 3.468008 4.269688 6 7 8 9 10 6 C 0.000000 7 H 2.120578 0.000000 8 H 3.292944 2.900630 0.000000 9 H 3.805980 4.218121 2.496088 0.000000 10 H 3.395453 4.505105 4.310861 2.506294 0.000000 11 H 2.172320 3.824643 4.932097 4.306492 2.508767 12 H 1.102364 2.597705 4.173647 4.888578 4.306481 13 H 3.260228 2.259170 1.800935 2.597705 3.824526 14 H 2.151835 1.800932 2.288696 4.173552 4.932030 15 C 3.768538 5.350755 4.043288 2.959219 3.082870 16 C 2.915396 4.194202 2.721257 2.560752 3.376193 17 C 2.162474 3.796011 3.260232 3.666474 3.864242 18 C 2.831042 4.845782 4.643804 4.460854 3.901562 19 O 3.716020 5.653687 4.982393 4.113283 3.456944 20 H 3.616643 4.420461 2.231849 2.489739 4.054466 21 H 2.399242 3.666804 3.340079 4.403140 4.817350 22 O 3.373838 5.438182 5.698488 5.603269 4.704919 23 O 4.840768 6.293027 4.723593 3.113762 3.316561 11 12 13 14 15 11 H 0.000000 12 H 2.506300 0.000000 13 H 4.504929 4.218039 0.000000 14 H 4.310844 2.496091 2.900720 0.000000 15 C 3.901685 4.460982 4.845682 4.643679 0.000000 16 C 3.864315 3.666562 3.795936 3.260072 1.489239 17 C 3.376318 2.560923 4.194221 2.721171 2.329822 18 C 3.083031 2.959410 5.350705 4.043205 2.279241 19 O 3.457109 4.113450 5.653592 4.982292 1.408960 20 H 4.817443 4.403222 3.666831 3.339920 2.250565 21 H 4.054508 2.489828 4.420490 2.231731 3.348775 22 O 3.316711 3.113969 6.292984 4.723550 3.407002 23 O 4.705049 5.603390 5.438051 5.698354 1.220568 16 17 18 19 20 16 C 0.000000 17 C 1.408480 0.000000 18 C 2.329822 1.489221 0.000000 19 O 2.360185 2.360178 1.408970 0.000000 20 H 1.092933 2.234820 3.348753 3.343866 0.000000 21 H 2.234837 1.092928 2.250553 3.343877 2.697917 22 O 3.538356 2.503493 1.220568 2.234842 4.535529 23 O 2.503503 3.538355 3.407009 2.234843 2.931668 21 22 23 21 H 0.000000 22 O 2.931661 0.000000 23 O 4.535550 4.439153 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): 1.2578040 0.8581248 0.6509655 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 468.6245387077 Hartrees. Integral buffers will 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) = -0.515047979160E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-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=9.77D-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=6.45D-06 Max=8.74D-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=2.68D-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 -- -1.55277 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 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 4.140040 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140038 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083440 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150347 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150369 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083407 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.900618 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.909900 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861277 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847284 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847285 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861275 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900621 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909899 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678884 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206853 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206937 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678874 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258667 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826730 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826726 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265265 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265265 Mulliken charges: 1 1 C -0.140040 2 C -0.140038 3 C -0.083440 4 C -0.150347 5 C -0.150369 6 C -0.083407 7 H 0.099382 8 H 0.090100 9 H 0.138723 10 H 0.152716 11 H 0.152715 12 H 0.138725 13 H 0.099379 14 H 0.090101 15 C 0.321116 16 C -0.206853 17 C -0.206937 18 C 0.321126 19 O -0.258667 20 H 0.173270 21 H 0.173274 22 O -0.265265 23 O -0.265265 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049443 2 C 0.049441 3 C 0.055283 4 C 0.002369 5 C 0.002346 6 C 0.055318 15 C 0.321116 16 C -0.033582 17 C -0.033663 18 C 0.321126 19 O -0.258667 22 O -0.265265 23 O -0.265265 APT charges: 1 1 C -0.140040 2 C -0.140038 3 C -0.083440 4 C -0.150347 5 C -0.150369 6 C -0.083407 7 H 0.099382 8 H 0.090100 9 H 0.138723 10 H 0.152716 11 H 0.152715 12 H 0.138725 13 H 0.099379 14 H 0.090101 15 C 0.321116 16 C -0.206853 17 C -0.206937 18 C 0.321126 19 O -0.258667 20 H 0.173270 21 H 0.173274 22 O -0.265265 23 O -0.265265 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.049443 2 C 0.049441 3 C 0.055283 4 C 0.002369 5 C 0.002346 6 C 0.055318 15 C 0.321116 16 C -0.033582 17 C -0.033663 18 C 0.321126 19 O -0.258667 22 O -0.265265 23 O -0.265265 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8572 Y= -0.0001 Z= -1.9277 Tot= 6.1663 N-N= 4.686245387077D+02 E-N=-8.394523580173D+02 KE=-4.711711747122D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.324 0.001 116.029 0.812 -0.002 72.223 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003530 -0.000004027 -0.000000051 2 6 0.000001647 0.000002581 -0.000000907 3 6 0.000006595 -0.000000527 0.000013967 4 6 0.000005089 -0.000010713 -0.000001025 5 6 0.000003513 0.000010126 -0.000000215 6 6 -0.000003629 -0.000002652 0.000004759 7 1 0.000000191 -0.000001671 0.000001160 8 1 0.000001394 0.000000315 -0.000000643 9 1 -0.000001530 0.000000713 -0.000000188 10 1 0.000000132 -0.000000456 0.000000048 11 1 -0.000000104 0.000000550 0.000000002 12 1 -0.000000207 0.000000728 0.000000755 13 1 -0.000000418 0.000001606 0.000000936 14 1 0.000001783 0.000001268 -0.000002088 15 6 -0.000002371 0.000004668 -0.000006240 16 6 -0.000004748 -0.000005366 -0.000003828 17 6 0.000003730 0.000006995 0.000001480 18 6 -0.000003790 -0.000005065 -0.000003936 19 8 0.000000870 0.000000475 -0.000000192 20 1 -0.000006721 0.000001276 -0.000003648 21 1 -0.000006216 -0.000001938 -0.000003201 22 8 0.000000260 -0.000000360 0.000001577 23 8 0.000000998 0.000001476 0.000001477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013967 RMS 0.000003761 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 2.484332 0.761485 -0.527222 2 6 0 2.484286 -0.761611 -0.527173 3 6 0 1.372764 -1.353316 0.272220 4 6 0 0.926845 -0.693843 1.427710 5 6 0 0.926948 0.693874 1.427730 6 6 0 1.372970 1.353318 0.272281 7 1 0 3.455988 1.130805 -0.095352 8 1 0 2.438790 -1.143806 -1.581775 9 1 0 1.232058 -2.443027 0.178852 10 1 0 0.442149 -1.257056 2.239630 11 1 0 0.442333 1.257129 2.239670 12 1 0 1.232303 2.443024 0.178861 13 1 0 3.455856 -1.130962 -0.095139 14 1 0 2.438715 1.143607 -1.581844 15 6 0 -1.383749 -1.139612 -0.254928 16 6 0 -0.183176 -0.710647 -1.025320 17 6 0 -0.183191 0.710638 -1.025360 18 6 0 -1.383724 1.139645 -0.254969 19 8 0 -2.072031 0.000026 0.205676 20 1 0 0.209410 -1.342743 -1.827649 21 1 0 0.209468 1.342733 -1.827646 22 8 0 -1.867714 2.219352 0.046240 23 8 0 -1.867755 -2.219308 0.046290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523097 0.000000 3 C 2.519340 1.491517 0.000000 4 C 2.892318 2.500355 1.403176 0.000000 5 C 2.500370 2.892297 2.392685 1.387717 0.000000 6 C 1.491508 2.519340 2.706633 2.392678 1.403162 7 H 1.125621 2.170694 3.262788 3.470680 2.984414 8 H 2.178140 1.122644 2.148861 3.397858 3.836646 9 H 3.512212 2.212172 1.102718 2.170817 3.390123 10 H 3.987542 3.474332 2.178535 1.100615 2.168026 11 H 3.474351 3.987518 3.398674 2.168023 1.100616 12 H 2.212172 3.512212 3.800085 3.390112 2.170816 13 H 2.170694 1.125621 2.126891 2.984298 3.470523 14 H 1.122642 2.178133 3.287617 3.836585 3.397828 15 C 4.318607 3.895984 2.814590 2.892892 3.395928 16 C 3.087212 2.714056 2.125460 2.692542 3.036858 17 C 2.714112 3.087254 2.892164 3.036823 2.692645 18 C 3.896022 4.318608 3.753799 3.395853 2.892991 19 O 4.677329 4.677305 3.701699 3.311809 3.311905 20 H 3.360678 2.684029 2.400615 3.396048 3.906425 21 H 2.684019 3.360698 3.609899 3.906355 3.396066 22 O 4.625423 5.306113 4.828635 4.266699 3.470696 23 O 5.306101 4.625364 3.361837 3.470613 4.266775 6 7 8 9 10 6 C 0.000000 7 H 2.126882 0.000000 8 H 3.287723 2.901379 0.000000 9 H 3.800108 4.218214 2.498797 0.000000 10 H 3.398667 4.498582 4.313066 2.505452 0.000000 11 H 2.178522 3.814499 4.934954 4.308340 2.514185 12 H 1.102713 2.596514 4.173824 4.886051 4.308329 13 H 3.262677 2.261768 1.801299 2.596510 3.814377 14 H 2.148853 1.801295 2.287413 4.173729 4.934888 15 C 3.753950 5.348206 4.046275 2.954573 3.093626 16 C 2.892284 4.183216 2.715138 2.540484 3.368901 17 C 2.125687 3.779560 3.259347 3.660418 3.863034 18 C 2.814784 4.842352 4.646093 4.457136 3.911652 19 O 3.701873 5.650511 4.985062 4.109286 3.469630 20 H 3.610030 4.433910 2.251702 2.506487 4.074834 21 H 2.400737 3.685871 3.348612 4.404963 4.832782 22 O 3.362014 5.435695 5.701511 5.600352 4.715065 23 O 4.828770 6.291705 4.727962 3.110701 3.327511 11 12 13 14 15 11 H 0.000000 12 H 2.505461 0.000000 13 H 4.498403 4.218133 0.000000 14 H 4.313050 2.498799 2.901471 0.000000 15 C 3.911773 4.457261 4.842250 4.645968 0.000000 16 C 3.863103 3.660502 3.779478 3.259185 1.489593 17 C 3.369029 2.540656 4.183236 2.715055 2.336307 18 C 3.093787 2.954759 5.348153 4.046190 2.279257 19 O 3.469794 4.109450 5.650412 4.984961 1.408781 20 H 4.832874 4.405045 3.685899 3.348456 2.247858 21 H 4.074876 2.506572 4.433935 2.251580 3.342726 22 O 3.327661 3.110903 6.291660 4.727918 3.406987 23 O 4.715193 5.600471 5.435562 5.701377 1.220958 16 17 18 19 20 16 C 0.000000 17 C 1.421285 0.000000 18 C 2.336309 1.489574 0.000000 19 O 2.363933 2.363924 1.408791 0.000000 20 H 1.094258 2.239235 3.342701 3.338025 0.000000 21 H 2.239256 1.094252 2.247848 3.338038 2.685476 22 O 3.545532 2.502431 1.220958 2.234406 4.529284 23 O 2.502441 3.545528 3.406994 2.234407 2.931659 21 22 23 21 H 0.000000 22 O 2.931653 0.000000 23 O 4.529307 4.438659 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): 1.2598893 0.8602451 0.6520633 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 468.8241032735 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.154855 -0.000003 -0.021650 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) = -0.523840174842E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-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=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.64D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.18D-04 Max=6.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.21D-04 Max=1.85D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.98D-05 Max=4.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.77D-06 Max=9.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.53D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.39D-07 Max=4.38D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 52 RMS=8.61D-08 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 12 RMS=2.17D-08 Max=2.42D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.66D-09 Max=2.77D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000412289 0.000064121 0.000065515 2 6 0.000410018 -0.000065599 0.000064723 3 6 -0.007506094 0.002182274 -0.008273857 4 6 -0.000788339 0.002674370 0.002108282 5 6 -0.000790055 -0.002674935 0.002109381 6 6 -0.007513725 -0.002183723 -0.008280334 7 1 -0.000120782 0.000050875 0.000184472 8 1 0.000193180 0.000036093 -0.000016690 9 1 -0.000083104 0.000096587 -0.000013042 10 1 0.000639415 -0.000103576 0.000219994 11 1 0.000639132 0.000103557 0.000219980 12 1 -0.000081986 -0.000095051 -0.000012228 13 1 -0.000121529 -0.000050954 0.000184318 14 1 0.000193537 -0.000034517 -0.000018162 15 6 0.000493691 -0.000064073 -0.000097248 16 6 0.007529144 -0.004722391 0.006885181 17 6 0.007535533 0.004722657 0.006888571 18 6 0.000492339 0.000063549 -0.000095418 19 8 0.000615789 0.000000385 -0.001081741 20 1 -0.000916220 0.000589059 -0.000375258 21 1 -0.000915566 -0.000589638 -0.000375002 22 8 -0.000158593 -0.000267581 -0.000145684 23 8 -0.000158072 0.000268511 -0.000145753 ------------------------------------------------------------------- Cartesian Forces: Max 0.008280334 RMS 0.002805758 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 = 0.000007708 at pt 45 Maximum DWI gradient std dev = 0.028042998 at pt 38 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 0.25886 # 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 2.485030 0.761558 -0.527125 2 6 0 2.484981 -0.761685 -0.527076 3 6 0 1.360323 -1.349590 0.258720 4 6 0 0.925631 -0.689285 1.430970 5 6 0 0.925730 0.689315 1.430989 6 6 0 1.360515 1.349589 0.258769 7 1 0 3.453923 1.132019 -0.091575 8 1 0 2.442629 -1.143051 -1.582335 9 1 0 1.230515 -2.442072 0.178506 10 1 0 0.454167 -1.259940 2.245156 11 1 0 0.454347 1.260013 2.245193 12 1 0 1.230768 2.442073 0.178520 13 1 0 3.453791 -1.132179 -0.091372 14 1 0 2.442567 1.142861 -1.582403 15 6 0 -1.382851 -1.139600 -0.255195 16 6 0 -0.171022 -0.717688 -1.013469 17 6 0 -0.171027 0.717681 -1.013502 18 6 0 -1.382826 1.139634 -0.255232 19 8 0 -2.071279 0.000027 0.204359 20 1 0 0.194024 -1.335666 -1.840548 21 1 0 0.194092 1.335654 -1.840544 22 8 0 -1.867960 2.219099 0.046101 23 8 0 -1.868001 -2.219054 0.046152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523243 0.000000 3 C 2.517829 1.492637 0.000000 4 C 2.893235 2.504149 1.413906 0.000000 5 C 2.504165 2.893213 2.391698 1.378600 0.000000 6 C 1.492630 2.517827 2.699179 2.391691 1.413894 7 H 1.125033 2.171318 3.265616 3.468076 2.984283 8 H 2.177797 1.122855 2.145583 3.403997 3.839097 9 H 3.512117 2.212518 1.103087 2.175749 3.386325 10 H 3.987029 3.472426 2.185197 1.100375 2.164449 11 H 3.472445 3.987005 3.402484 2.164446 1.100375 12 H 2.212518 3.512119 3.794723 3.386317 2.175750 13 H 2.171317 1.125032 2.133645 2.984171 3.467927 14 H 1.122857 2.177799 3.282271 3.839046 3.403973 15 C 4.318431 3.895749 2.798786 2.893963 3.393772 16 C 3.078849 2.700531 2.088727 2.679317 3.026202 17 C 2.700578 3.078881 2.870050 3.026161 2.679405 18 C 3.895790 4.318431 3.739686 3.393699 2.894055 19 O 4.677066 4.677040 3.687860 3.310769 3.310861 20 H 3.372260 2.702434 2.401536 3.414072 3.916490 21 H 2.702415 3.372269 3.602435 3.916418 3.414084 22 O 4.626179 5.306760 4.816903 4.263884 3.473162 23 O 5.306747 4.626118 3.350108 3.473081 4.263955 6 7 8 9 10 6 C 0.000000 7 H 2.133643 0.000000 8 H 3.282360 2.901899 0.000000 9 H 3.794738 4.217892 2.501447 0.000000 10 H 3.402476 4.492251 4.314781 2.504236 0.000000 11 H 2.185187 3.804514 4.937403 4.310344 2.519953 12 H 1.103085 2.594535 4.174006 4.884145 4.310336 13 H 3.265513 2.264197 1.801538 2.594535 3.804396 14 H 2.145575 1.801534 2.285912 4.173921 4.937348 15 C 3.739823 5.346158 4.049148 2.951984 3.104975 16 C 2.870163 4.172713 2.708452 2.521629 3.362074 17 C 2.088924 3.763228 3.258387 3.656397 3.862733 18 C 2.798964 4.839523 4.648221 4.454919 3.922301 19 O 3.688020 5.647728 4.987410 4.106867 3.482850 20 H 3.602559 4.446945 2.271563 2.524882 4.094679 21 H 2.401635 3.704977 3.356570 4.407034 4.847442 22 O 3.350273 5.433520 5.704124 5.598625 4.725656 23 O 4.817026 6.290590 4.731942 3.109350 3.338859 11 12 13 14 15 11 H 0.000000 12 H 2.504244 0.000000 13 H 4.492080 4.217813 0.000000 14 H 4.314770 2.501451 2.901991 0.000000 15 C 3.922420 4.455053 4.839421 4.648111 0.000000 16 C 3.862806 3.656493 3.763155 3.258248 1.490476 17 C 3.362188 2.521799 4.172722 2.708376 2.343723 18 C 3.105128 2.952179 5.346106 4.049078 2.279235 19 O 3.483009 4.107039 5.647632 4.987323 1.408501 20 H 4.847535 4.407129 3.705012 3.356439 2.244620 21 H 4.094716 2.524971 4.446958 2.271442 3.335710 22 O 3.339006 3.109561 6.290548 4.731909 3.406901 23 O 4.725779 5.598749 5.433386 5.704004 1.221229 16 17 18 19 20 16 C 0.000000 17 C 1.435369 0.000000 18 C 2.343724 1.490462 0.000000 19 O 2.368374 2.368368 1.408508 0.000000 20 H 1.095086 2.243546 3.335685 3.331264 0.000000 21 H 2.243563 1.095080 2.244618 3.331281 2.671319 22 O 3.553450 2.501319 1.221229 2.233980 4.521900 23 O 2.501326 3.553448 3.406907 2.233981 2.931204 21 22 23 21 H 0.000000 22 O 2.931205 0.000000 23 O 4.521923 4.438153 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): 1.2617334 0.8622263 0.6530716 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 469.0028980572 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= -0.000060 0.000000 -0.000072 Rot= 1.000000 0.000000 -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) = -0.550985431273E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-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 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=9.85D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.62D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.19D-04 Max=6.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.22D-04 Max=1.67D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.95D-05 Max=4.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.42D-06 Max=1.07D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.42D-06 Max=1.46D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.94D-07 Max=3.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=6.52D-08 Max=9.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.65D-08 Max=2.37D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=2.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000772797 0.000095689 0.000088416 2 6 0.000771974 -0.000095927 0.000088070 3 6 -0.015491602 0.004700228 -0.016341262 4 6 -0.001427489 0.004611807 0.003677801 5 6 -0.001429220 -0.004612210 0.003676945 6 6 -0.015493822 -0.004699360 -0.016342355 7 1 -0.000250614 0.000133339 0.000406452 8 1 0.000416859 0.000084130 -0.000052158 9 1 -0.000162756 0.000181231 -0.000039579 10 1 0.001303573 -0.000267095 0.000510171 11 1 0.001303392 0.000266896 0.000510013 12 1 -0.000163146 -0.000181464 -0.000039902 13 1 -0.000250619 -0.000133436 0.000406062 14 1 0.000417298 -0.000084060 -0.000052123 15 6 0.001107359 -0.000092409 -0.000129134 16 6 0.015148735 -0.008513820 0.014268462 17 6 0.015149658 0.008513149 0.014269190 18 6 0.001107900 0.000092624 -0.000127931 19 8 0.001240134 0.000000262 -0.002277695 20 1 -0.001647438 0.000965543 -0.000958082 21 1 -0.001647252 -0.000965515 -0.000958129 22 8 -0.000387955 -0.000517603 -0.000291663 23 8 -0.000387763 0.000518001 -0.000291568 ------------------------------------------------------------------- Cartesian Forces: Max 0.016342355 RMS 0.005606401 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 = 0.000006857 at pt 13 Maximum DWI gradient std dev = 0.015243475 at pt 24 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 0.51764 # 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 2.485612 0.761620 -0.527051 2 6 0 2.485562 -0.761747 -0.527003 3 6 0 1.347557 -1.345693 0.245295 4 6 0 0.924486 -0.685459 1.433883 5 6 0 0.924584 0.685490 1.433901 6 6 0 1.347749 1.345693 0.245344 7 1 0 3.451444 1.133410 -0.087427 8 1 0 2.446766 -1.142242 -1.582900 9 1 0 1.228919 -2.440782 0.177985 10 1 0 0.466829 -1.262978 2.250663 11 1 0 0.467007 1.263048 2.250699 12 1 0 1.229168 2.440782 0.177996 13 1 0 3.451311 -1.133571 -0.087226 14 1 0 2.446708 1.142053 -1.582968 15 6 0 -1.381884 -1.139623 -0.255251 16 6 0 -0.158650 -0.724432 -1.001538 17 6 0 -0.158655 0.724424 -1.001570 18 6 0 -1.381859 1.139657 -0.255287 19 8 0 -2.070524 0.000027 0.202921 20 1 0 0.179300 -1.327952 -1.851867 21 1 0 0.179370 1.327940 -1.851863 22 8 0 -1.868219 2.218796 0.045916 23 8 0 -1.868259 -2.218751 0.045966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523368 0.000000 3 C 2.516437 1.494152 0.000000 4 C 2.894204 2.507559 1.423953 0.000000 5 C 2.507576 2.894182 2.391108 1.370949 0.000000 6 C 1.494144 2.516435 2.691387 2.391100 1.423940 7 H 1.124424 2.172044 3.268485 3.465283 2.983302 8 H 2.177388 1.123032 2.142883 3.409834 3.841709 9 H 3.511657 2.212537 1.103551 2.179706 3.382827 10 H 3.986249 3.470151 2.191810 1.100049 2.161750 11 H 3.470171 3.986224 3.406251 2.161748 1.100049 12 H 2.212538 3.511658 3.788923 3.382820 2.179707 13 H 2.172044 1.124423 2.140408 2.983190 3.465135 14 H 1.123033 2.177390 3.277127 3.841660 3.409811 15 C 4.318116 3.895354 2.782600 2.894612 3.391764 16 C 3.070116 2.686715 2.051638 2.665704 3.015401 17 C 2.686763 3.070147 2.847584 3.015361 2.665791 18 C 3.895394 4.318115 3.725220 3.391692 2.894703 19 O 4.676671 4.676645 3.673696 3.309871 3.309961 20 H 3.382384 2.719319 2.400672 3.429905 3.925005 21 H 2.719300 3.382391 3.593195 3.924934 3.429917 22 O 4.626823 5.307286 4.804847 4.261496 3.475238 23 O 5.307273 4.626761 3.338179 3.475158 4.261566 6 7 8 9 10 6 C 0.000000 7 H 2.140405 0.000000 8 H 3.277215 2.902484 0.000000 9 H 3.788938 4.217216 2.504012 0.000000 10 H 3.406243 4.485228 4.316357 2.502799 0.000000 11 H 2.191799 3.793481 4.939772 4.312193 2.526025 12 H 1.103547 2.591945 4.173890 4.881564 4.312186 13 H 3.268383 2.266982 1.801729 2.591942 3.793364 14 H 2.142874 1.801725 2.284295 4.173808 4.939719 15 C 3.725357 5.343772 4.052311 2.949068 3.116498 16 C 2.847696 4.161725 2.701988 2.502495 3.355305 17 C 2.051834 3.746430 3.257392 3.651745 3.862385 18 C 2.782776 4.836221 4.650591 4.452351 3.933203 19 O 3.673855 5.644554 4.989975 4.104205 3.496654 20 H 3.593319 4.458528 2.290902 2.541730 4.113107 21 H 2.400771 3.722572 3.363811 4.407392 4.860680 22 O 3.338342 5.430898 5.706901 5.596550 4.736676 23 O 4.804968 6.289199 4.736193 3.107932 3.350646 11 12 13 14 15 11 H 0.000000 12 H 2.502807 0.000000 13 H 4.485058 4.217139 0.000000 14 H 4.316348 2.504016 2.902574 0.000000 15 C 3.933320 4.452482 4.836119 4.650484 0.000000 16 C 3.862457 3.651838 3.746356 3.257256 1.491855 17 C 3.355417 2.502661 4.161734 2.701917 2.351160 18 C 3.116648 2.949258 5.343721 4.052243 2.279280 19 O 3.496810 4.104372 5.644457 4.989891 1.408172 20 H 4.860771 4.407484 3.722606 3.363684 2.240970 21 H 4.113145 2.541814 4.458541 2.290782 3.327995 22 O 3.350791 3.108139 6.289157 4.736163 3.406787 23 O 4.736796 5.596671 5.430763 5.706783 1.221396 16 17 18 19 20 16 C 0.000000 17 C 1.448857 0.000000 18 C 2.351162 1.491840 0.000000 19 O 2.372936 2.372930 1.408180 0.000000 20 H 1.096131 2.247101 3.327969 3.323761 0.000000 21 H 2.247119 1.096125 2.240969 3.323780 2.655892 22 O 3.561233 2.500597 1.221397 2.233498 4.513683 23 O 2.500603 3.561230 3.406793 2.233500 2.930493 21 22 23 21 H 0.000000 22 O 2.930496 0.000000 23 O 4.513708 4.437547 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): 1.2636818 0.8642846 0.6541021 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 469.1999222641 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= -0.000037 0.000000 -0.000038 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) = -0.594723269492E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-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 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=9.87D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.61D-03 Max=3.18D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.16D-04 Max=6.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.19D-04 Max=1.45D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.80D-05 Max=4.27D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.71D-06 Max=9.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.22D-06 Max=1.55D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.34D-07 Max=2.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 40 RMS=4.20D-08 Max=5.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=9.42D-09 Max=1.58D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.00D-09 Max=2.13D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000864244 0.000104621 0.000080946 2 6 0.000863128 -0.000104941 0.000080573 3 6 -0.022451690 0.006992686 -0.022925276 4 6 -0.001855973 0.005475388 0.004527750 5 6 -0.001857592 -0.005475908 0.004527184 6 6 -0.022451936 -0.006990578 -0.022924147 7 1 -0.000410704 0.000214798 0.000638908 8 1 0.000636503 0.000123093 -0.000079226 9 1 -0.000246982 0.000267994 -0.000095073 10 1 0.001911870 -0.000422081 0.000743476 11 1 0.001911684 0.000421765 0.000743360 12 1 -0.000247637 -0.000268005 -0.000095570 13 1 -0.000410837 -0.000214891 0.000638558 14 1 0.000636896 -0.000123089 -0.000079236 15 6 0.001771310 -0.000107317 0.000134976 16 6 0.021651447 -0.011254875 0.020497038 17 6 0.021650412 0.011253244 0.020495903 18 6 0.001771851 0.000107435 0.000135875 19 8 0.001753929 0.000000249 -0.003505689 20 1 -0.002139453 0.001316502 -0.001266510 21 1 -0.002139321 -0.001316428 -0.001266776 22 8 -0.000605572 -0.000794499 -0.000503559 23 8 -0.000605577 0.000794836 -0.000503486 ------------------------------------------------------------------- Cartesian Forces: Max 0.022925276 RMS 0.007938747 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 = 0.000009289 at pt 28 Maximum DWI gradient std dev = 0.008994156 at pt 24 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 0.77643 # 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 2.486021 0.761668 -0.527015 2 6 0 2.485971 -0.761795 -0.526967 3 6 0 1.334420 -1.341559 0.232007 4 6 0 0.923454 -0.682391 1.436340 5 6 0 0.923551 0.682421 1.436358 6 6 0 1.334612 1.341560 0.232057 7 1 0 3.448414 1.134982 -0.082738 8 1 0 2.451308 -1.141421 -1.583467 9 1 0 1.227058 -2.439102 0.177099 10 1 0 0.480119 -1.266173 2.256059 11 1 0 0.480296 1.266241 2.256094 12 1 0 1.227302 2.439101 0.177106 13 1 0 3.448281 -1.135144 -0.082540 14 1 0 2.451253 1.141232 -1.583535 15 6 0 -1.380774 -1.139664 -0.255067 16 6 0 -0.146078 -0.730715 -0.989469 17 6 0 -0.146083 0.730706 -0.989502 18 6 0 -1.380749 1.139699 -0.255103 19 8 0 -2.069763 0.000027 0.201325 20 1 0 0.165643 -1.319753 -1.861312 21 1 0 0.165713 1.319742 -1.861310 22 8 0 -1.868495 2.218438 0.045672 23 8 0 -1.868535 -2.218393 0.045722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523464 0.000000 3 C 2.515127 1.496074 0.000000 4 C 2.895115 2.510446 1.433114 0.000000 5 C 2.510463 2.895093 2.390768 1.364812 0.000000 6 C 1.496064 2.515124 2.683120 2.390759 1.433100 7 H 1.123809 2.172879 3.271284 3.462062 2.981174 8 H 2.176935 1.123169 2.140897 3.415301 3.844449 9 H 3.510797 2.212222 1.104147 2.182635 3.379608 10 H 3.985133 3.467430 2.198250 1.099675 2.159991 11 H 3.467452 3.985108 3.409850 2.159989 1.099676 12 H 2.212225 3.510798 3.782576 3.379602 2.182637 13 H 2.172878 1.123808 2.147081 2.981062 3.461915 14 H 1.123171 2.176937 3.272271 3.844401 3.415280 15 C 4.317537 3.894667 2.765914 2.894723 3.389812 16 C 3.060885 2.672556 2.014202 2.651562 3.004280 17 C 2.672607 3.060916 2.824581 3.004241 2.651649 18 C 3.894708 4.317535 3.710264 3.389740 2.894812 19 O 4.676082 4.676056 3.659133 3.309124 3.309214 20 H 3.390695 2.734176 2.397602 3.443111 3.931634 21 H 2.734157 3.390703 3.581951 3.931565 3.443125 22 O 4.627305 5.307643 4.792386 4.259548 3.476906 23 O 5.307631 4.627242 3.326028 3.476826 4.259617 6 7 8 9 10 6 C 0.000000 7 H 2.147075 0.000000 8 H 3.272359 2.903174 0.000000 9 H 3.782591 4.216162 2.506463 0.000000 10 H 3.409841 4.477309 4.317767 2.501151 0.000000 11 H 2.198239 3.781149 4.942059 4.313866 2.532414 12 H 1.104143 2.588742 4.173482 4.878203 4.313859 13 H 3.271182 2.270126 1.801881 2.588735 3.781031 14 H 2.140886 1.801878 2.282653 4.173401 4.942009 15 C 3.710402 5.340859 4.055799 2.945520 3.128048 16 C 2.824694 4.150104 2.695909 2.482935 3.348476 17 C 2.014400 3.729085 3.256393 3.646115 3.861777 18 C 2.766090 4.832241 4.653248 4.449187 3.944234 19 O 3.659293 5.640842 4.992842 4.101093 3.510996 20 H 3.582076 4.468292 2.309387 2.556298 4.129710 21 H 2.397704 3.738125 3.370232 4.405731 4.872221 22 O 3.326191 5.427696 5.709943 5.593961 4.748085 23 O 4.792509 6.287414 4.740798 3.106230 3.362810 11 12 13 14 15 11 H 0.000000 12 H 2.501161 0.000000 13 H 4.477141 4.216087 0.000000 14 H 4.317760 2.506467 2.903264 0.000000 15 C 3.944350 4.449314 4.832138 4.653143 0.000000 16 C 3.861846 3.646204 3.729008 3.256260 1.493673 17 C 3.348588 2.483099 4.150112 2.695842 2.358419 18 C 3.128196 2.945706 5.340807 4.055733 2.279363 19 O 3.511151 4.101257 5.640745 4.992760 1.407798 20 H 4.872309 4.405820 3.738158 3.370106 2.236931 21 H 4.129751 2.556380 4.468303 2.309267 3.319686 22 O 3.362955 3.106433 6.287373 4.740771 3.406636 23 O 4.748203 5.594079 5.427560 5.709827 1.221491 16 17 18 19 20 16 C 0.000000 17 C 1.461421 0.000000 18 C 2.358422 1.493659 0.000000 19 O 2.377507 2.377499 1.407806 0.000000 20 H 1.097381 2.249801 3.319659 3.315619 0.000000 21 H 2.249821 1.097374 2.236931 3.315639 2.639494 22 O 3.568717 2.500327 1.221491 2.232954 4.504786 23 O 2.500333 3.568713 3.406642 2.232956 2.929541 21 22 23 21 H 0.000000 22 O 2.929545 0.000000 23 O 4.504812 4.436832 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): 1.2658125 0.8664616 0.6551759 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 469.4231823245 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= -0.000012 0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000051 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) = -0.651545668725E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-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 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=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.59D-03 Max=2.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.11D-04 Max=5.34D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.16D-04 Max=1.24D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.59D-05 Max=3.89D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.97D-06 Max=8.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.04D-06 Max=1.47D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.92D-07 Max=1.98D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=3.06D-08 Max=2.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.49D-09 Max=6.40D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000645918 0.000093155 0.000022915 2 6 0.000644392 -0.000093442 0.000022493 3 6 -0.028121982 0.009008353 -0.027738080 4 6 -0.002035682 0.005395582 0.004593278 5 6 -0.002037059 -0.005396214 0.004593139 6 6 -0.028120810 -0.009005056 -0.027735363 7 1 -0.000600065 0.000292478 0.000880355 8 1 0.000846574 0.000146070 -0.000096010 9 1 -0.000359556 0.000374754 -0.000193326 10 1 0.002424971 -0.000550282 0.000893292 11 1 0.002424804 0.000549859 0.000893228 12 1 -0.000360296 -0.000374700 -0.000193861 13 1 -0.000600328 -0.000292581 0.000880067 14 1 0.000846922 -0.000146103 -0.000096054 15 6 0.002531603 -0.000124825 0.000668003 16 6 0.026746717 -0.012737223 0.025409885 17 6 0.026744361 0.012734847 0.025407233 18 6 0.002532038 0.000124829 0.000668611 19 8 0.002154885 0.000000222 -0.004731007 20 1 -0.002358267 0.001611176 -0.001290920 21 1 -0.002358239 -0.001611152 -0.001291349 22 8 -0.000795356 -0.001095345 -0.000783288 23 8 -0.000795545 0.001095601 -0.000783240 ------------------------------------------------------------------- Cartesian Forces: Max 0.028121982 RMS 0.009722352 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 = 0.000007982 at pt 67 Maximum DWI gradient std dev = 0.005999743 at pt 24 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 1.03521 # 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 2.486214 0.761701 -0.527021 2 6 0 2.486164 -0.761828 -0.526973 3 6 0 1.320945 -1.337188 0.218885 4 6 0 0.922543 -0.679991 1.438312 5 6 0 0.922640 0.680020 1.438329 6 6 0 1.321138 1.337191 0.218937 7 1 0 3.444770 1.136715 -0.077452 8 1 0 2.456266 -1.140641 -1.584015 9 1 0 1.224798 -2.437023 0.175736 10 1 0 0.493930 -1.269489 2.261225 11 1 0 0.494106 1.269555 2.261259 12 1 0 1.225039 2.437022 0.175740 13 1 0 3.444634 -1.136878 -0.077255 14 1 0 2.456212 1.140451 -1.584084 15 6 0 -1.379472 -1.139715 -0.254626 16 6 0 -0.133361 -0.736497 -0.977254 17 6 0 -0.133367 0.736486 -0.977288 18 6 0 -1.379447 1.139749 -0.254662 19 8 0 -2.068995 0.000027 0.199558 20 1 0 0.153372 -1.311238 -1.868745 21 1 0 0.153442 1.311226 -1.868746 22 8 0 -1.868786 2.218028 0.045360 23 8 0 -1.868826 -2.217982 0.045410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523530 0.000000 3 C 2.513874 1.498358 0.000000 4 C 2.895872 2.512757 1.441400 0.000000 5 C 2.512775 2.895850 2.390569 1.360011 0.000000 6 C 1.498347 2.513871 2.674378 2.390559 1.441386 7 H 1.123199 2.173813 3.273934 3.458264 2.977802 8 H 2.176474 1.123268 2.139633 3.420375 3.847256 9 H 3.509540 2.211587 1.104872 2.184632 3.376595 10 H 3.983622 3.464211 2.204470 1.099274 2.159059 11 H 3.464234 3.983597 3.413219 2.159057 1.099275 12 H 2.211592 3.509542 3.775675 3.376590 2.184636 13 H 2.173812 1.123198 2.153574 2.977689 3.458116 14 H 1.123269 2.176476 3.267755 3.847210 3.420354 15 C 4.316609 3.893598 2.748720 2.894246 3.387809 16 C 3.051144 2.658064 1.976508 2.636870 2.992774 17 C 2.658117 3.051176 2.801067 2.992737 2.636958 18 C 3.893640 4.316606 3.694804 3.387738 2.894334 19 O 4.675253 4.675226 3.644202 3.308509 3.308598 20 H 3.396977 2.746656 2.392091 3.453509 3.936194 21 H 2.746640 3.396984 3.568664 3.936127 3.453525 22 O 4.627584 5.307795 4.779545 4.257974 3.478202 23 O 5.307784 4.627520 3.313689 3.478123 4.258042 6 7 8 9 10 6 C 0.000000 7 H 2.153567 0.000000 8 H 3.267843 2.904001 0.000000 9 H 3.775690 4.214734 2.508753 0.000000 10 H 3.413208 4.468410 4.318939 2.499313 0.000000 11 H 2.204458 3.767443 4.944213 4.315325 2.539043 12 H 1.104867 2.584978 4.172808 4.874045 4.315321 13 H 3.273833 2.273593 1.802002 2.584967 3.767324 14 H 2.139622 1.801999 2.281091 4.172728 4.944164 15 C 3.694944 5.337306 4.059576 2.941163 3.139423 16 C 2.801181 4.137824 2.690289 2.462878 3.341454 17 C 1.976711 3.711193 3.255445 3.639400 3.860751 18 C 2.748897 4.827471 4.656184 4.445293 3.955205 19 O 3.644363 5.636523 4.996022 4.097420 3.525722 20 H 3.568790 4.475992 2.326692 2.568122 4.144198 21 H 2.392197 3.751270 3.375755 4.401940 4.881873 22 O 3.313852 5.423854 5.713282 5.590774 4.759753 23 O 4.779669 6.285173 4.745747 3.104106 3.375217 11 12 13 14 15 11 H 0.000000 12 H 2.499327 0.000000 13 H 4.468241 4.214662 0.000000 14 H 4.318934 2.508758 2.904090 0.000000 15 C 3.955319 4.445417 4.827367 4.656080 0.000000 16 C 3.860819 3.639487 3.711112 3.255313 1.495850 17 C 3.341568 2.463040 4.137831 2.690225 2.365406 18 C 3.139571 2.941345 5.337252 4.059512 2.279463 19 O 3.525875 4.097581 5.636425 4.995942 1.407386 20 H 4.881959 4.402027 3.751300 3.375630 2.232579 21 H 4.144241 2.568202 4.476003 2.326574 3.310940 22 O 3.375362 3.104305 6.285130 4.745721 3.406443 23 O 4.759869 5.590890 5.423716 5.713167 1.221536 16 17 18 19 20 16 C 0.000000 17 C 1.472982 0.000000 18 C 2.365410 1.495835 0.000000 19 O 2.382023 2.382014 1.407394 0.000000 20 H 1.098772 2.251685 3.310911 3.306994 0.000000 21 H 2.251707 1.098765 2.232582 3.307016 2.622464 22 O 3.575843 2.500491 1.221537 2.232350 4.495402 23 O 2.500497 3.575837 3.406449 2.232352 2.928389 21 22 23 21 H 0.000000 22 O 2.928395 0.000000 23 O 4.495429 4.436010 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): 1.2681579 0.8687755 0.6563027 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 469.6763387352 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000014 0.000000 0.000036 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) = -0.718208951888E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-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 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=9.87D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.05D-04 Max=4.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.11D-04 Max=1.06D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.40D-05 Max=3.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.33D-06 Max=6.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.86D-07 Max=1.32D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.63D-07 Max=1.72D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=2.51D-08 Max=1.99D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.30D-09 Max=3.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180116 0.000069144 -0.000068152 2 6 0.000178179 -0.000069342 -0.000068639 3 6 -0.032671567 0.010760508 -0.031147566 4 6 -0.002029459 0.004817314 0.004100915 5 6 -0.002030521 -0.004818061 0.004101186 6 6 -0.032669442 -0.010756249 -0.031143738 7 1 -0.000807017 0.000361338 0.001121527 8 1 0.001041094 0.000152146 -0.000102295 9 1 -0.000497578 0.000490313 -0.000323363 10 1 0.002841878 -0.000650292 0.000966386 11 1 0.002841742 0.000649774 0.000966382 12 1 -0.000498330 -0.000490193 -0.000323878 13 1 -0.000807406 -0.000361454 0.001121293 14 1 0.001041412 -0.000152208 -0.000102368 15 6 0.003379906 -0.000135939 0.001371996 16 6 0.030635090 -0.013289107 0.029271941 17 6 0.030631866 0.013286180 0.029268140 18 6 0.003380213 0.000135824 0.001372351 19 8 0.002470982 0.000000193 -0.005919395 20 1 -0.002355295 0.001834229 -0.001120323 21 1 -0.002355381 -0.001834282 -0.001120888 22 8 -0.000950055 -0.001399450 -0.001110769 23 8 -0.000950427 0.001399615 -0.001110741 ------------------------------------------------------------------- Cartesian Forces: Max 0.032671567 RMS 0.011073403 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 = 0.000006152 at pt 45 Maximum DWI gradient std dev = 0.004343367 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 1.29400 # 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 2.486166 0.761720 -0.527066 2 6 0 2.486114 -0.761848 -0.527018 3 6 0 1.307190 -1.332602 0.205942 4 6 0 0.921754 -0.678134 1.439808 5 6 0 0.921851 0.678163 1.439826 6 6 0 1.307383 1.332607 0.205995 7 1 0 3.440491 1.138577 -0.071566 8 1 0 2.461608 -1.139944 -1.584519 9 1 0 1.222074 -2.434571 0.173854 10 1 0 0.508137 -1.272881 2.266055 11 1 0 0.508313 1.272943 2.266090 12 1 0 1.222310 2.434571 0.173856 13 1 0 3.440354 -1.138739 -0.071370 14 1 0 2.461556 1.139754 -1.584589 15 6 0 -1.377952 -1.139766 -0.253928 16 6 0 -0.120558 -0.741792 -0.964900 17 6 0 -0.120566 0.741780 -0.964937 18 6 0 -1.377927 1.139800 -0.253963 19 8 0 -2.068217 0.000027 0.197622 20 1 0 0.142677 -1.302575 -1.874186 21 1 0 0.142747 1.302563 -1.874190 22 8 0 -1.869088 2.217567 0.044977 23 8 0 -1.869128 -2.217521 0.045027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523568 0.000000 3 C 2.512662 1.500951 0.000000 4 C 2.896404 2.514485 1.448901 0.000000 5 C 2.514503 2.896382 2.390425 1.356297 0.000000 6 C 1.500939 2.512659 2.665208 2.390414 1.448886 7 H 1.122603 2.174830 3.276387 3.453799 2.973186 8 H 2.176037 1.123328 2.139053 3.425051 3.850069 9 H 3.507919 2.210661 1.105717 2.185841 3.373712 10 H 3.981674 3.460463 2.210457 1.098857 2.158793 11 H 3.460487 3.981648 3.416326 2.158791 1.098858 12 H 2.210668 3.507922 3.768266 3.373708 2.185847 13 H 2.174829 1.122602 2.159831 2.973072 3.453651 14 H 1.123329 2.176039 3.263603 3.850024 3.425032 15 C 4.315282 3.892096 2.731054 2.893181 3.385670 16 C 3.040930 2.643271 1.938657 2.621658 2.980872 17 C 2.643327 3.040962 2.777140 2.980836 2.621748 18 C 3.892138 4.315279 3.678877 3.385599 2.893269 19 O 4.674158 4.674130 3.628959 3.307999 3.308088 20 H 3.401174 2.756618 2.384098 3.461133 3.938668 21 H 2.756604 3.401181 3.553445 3.938603 3.461153 22 O 4.627629 5.307718 4.766377 4.256693 3.479182 23 O 5.307707 4.627565 3.301208 3.479102 4.256761 6 7 8 9 10 6 C 0.000000 7 H 2.159823 0.000000 8 H 3.263692 2.904978 0.000000 9 H 3.768280 4.212955 2.510853 0.000000 10 H 3.416314 4.458509 4.319797 2.497306 0.000000 11 H 2.210444 3.752380 4.946168 4.316546 2.545824 12 H 1.105711 2.580728 4.171918 4.869142 4.316543 13 H 3.276285 2.277316 1.802100 2.580713 3.752259 14 H 2.139041 1.802097 2.279698 4.171838 4.946121 15 C 3.679019 5.333057 4.063582 2.935924 3.150455 16 C 2.777255 4.124913 2.685151 2.442319 3.334124 17 C 1.938865 3.692788 3.254596 3.631629 3.859201 18 C 2.731232 4.821869 4.659361 4.440626 3.965950 19 O 3.629121 5.631574 4.999488 4.093146 3.540665 20 H 3.553572 4.481544 2.342605 2.577010 4.156445 21 H 2.384209 3.761843 3.380365 4.396089 4.889586 22 O 3.301371 5.419357 5.716910 5.586974 4.771542 23 O 4.766503 6.282440 4.750987 3.101489 3.387728 11 12 13 14 15 11 H 0.000000 12 H 2.497321 0.000000 13 H 4.458340 4.212885 0.000000 14 H 4.319794 2.510858 2.905066 0.000000 15 C 3.966062 4.440749 4.821763 4.659259 0.000000 16 C 3.859266 3.631714 3.692703 3.254465 1.498301 17 C 3.334240 2.442480 4.124920 2.685090 2.372081 18 C 3.150602 2.936102 5.333002 4.063520 2.279566 19 O 3.540817 4.093305 5.631474 4.999410 1.406944 20 H 4.889669 4.396174 3.761869 3.380242 2.228016 21 H 4.156493 2.577090 4.481554 2.342488 3.301931 22 O 3.387874 3.101684 6.282396 4.750962 3.406206 23 O 4.771655 5.587089 5.419217 5.716797 1.221550 16 17 18 19 20 16 C 0.000000 17 C 1.483572 0.000000 18 C 2.372087 1.498285 0.000000 19 O 2.386447 2.386438 1.406951 0.000000 20 H 1.100259 2.252869 3.301901 3.298062 0.000000 21 H 2.252893 1.100251 2.228020 3.298085 2.605138 22 O 3.582599 2.501040 1.221550 2.231689 4.485731 23 O 2.501045 3.582591 3.406212 2.231691 2.927092 21 22 23 21 H 0.000000 22 O 2.927099 0.000000 23 O 4.485758 4.435088 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): 1.2707252 0.8712314 0.6574856 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 469.9603915781 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000039 0.000000 0.000070 Rot= 1.000000 0.000000 -0.000039 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) = -0.792345832375E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-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 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=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.05D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.99D-04 Max=4.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.07D-04 Max=9.17D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.23D-05 Max=3.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.83D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.65D-07 Max=1.16D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.41D-07 Max=1.45D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.18D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.76D-09 Max=3.62D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000453972 0.000039645 -0.000170594 2 6 -0.000456280 -0.000039718 -0.000171158 3 6 -0.036325813 0.012261062 -0.033580244 4 6 -0.001910387 0.004088708 0.003298242 5 6 -0.001911140 -0.004089563 0.003298852 6 6 -0.036323330 -0.012256147 -0.033575872 7 1 -0.001020335 0.000418697 0.001353589 8 1 0.001215466 0.000143315 -0.000098677 9 1 -0.000649475 0.000603308 -0.000468554 10 1 0.003175884 -0.000725963 0.000978680 11 1 0.003175786 0.000725363 0.000978738 12 1 -0.000650201 -0.000603129 -0.000469022 13 1 -0.001020837 -0.000418820 0.001353394 14 1 0.001215768 -0.000143402 -0.000098780 15 6 0.004280131 -0.000135808 0.002160070 16 6 0.033591892 -0.013299694 0.032360275 17 6 0.033588342 0.013296467 0.032355805 18 6 0.004280352 0.000135582 0.002160225 19 8 0.002732909 0.000000164 -0.007047624 20 1 -0.002201898 0.001989975 -0.000842350 21 1 -0.002202082 -0.001990112 -0.000843012 22 8 -0.001065121 -0.001692186 -0.001466001 23 8 -0.001065660 0.001692255 -0.001465983 ------------------------------------------------------------------- Cartesian Forces: Max 0.036325813 RMS 0.012116914 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 = 0.000004514 at pt 45 Maximum DWI gradient std dev = 0.003250451 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 1.55279 # 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 2.485865 0.761727 -0.527147 2 6 0 2.485813 -0.761854 -0.527099 3 6 0 1.293216 -1.327836 0.193178 4 6 0 0.921081 -0.676701 1.440862 5 6 0 0.921177 0.676729 1.440880 6 6 0 1.293411 1.327842 0.193233 7 1 0 3.435589 1.140531 -0.065115 8 1 0 2.467285 -1.139363 -1.584957 9 1 0 1.218871 -2.431795 0.171466 10 1 0 0.522635 -1.276311 2.270477 11 1 0 0.522811 1.276371 2.270512 12 1 0 1.219104 2.431796 0.171466 13 1 0 3.435449 -1.140695 -0.064920 14 1 0 2.467234 1.139173 -1.585027 15 6 0 -1.376207 -1.139814 -0.252982 16 6 0 -0.107725 -0.746650 -0.952424 17 6 0 -0.107734 0.746636 -0.952462 18 6 0 -1.376182 1.139848 -0.253017 19 8 0 -2.067428 0.000027 0.195523 20 1 0 0.133608 -1.293900 -1.877771 21 1 0 0.133677 1.293888 -1.877778 22 8 0 -1.869394 2.217060 0.044520 23 8 0 -1.869435 -2.217014 0.044570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523581 0.000000 3 C 2.511484 1.503802 0.000000 4 C 2.896667 2.515652 1.455739 0.000000 5 C 2.515671 2.896644 2.390284 1.353430 0.000000 6 C 1.503789 2.511480 2.655678 2.390272 1.455723 7 H 1.122025 2.175908 3.278614 3.448630 2.967389 8 H 2.175650 1.123352 2.139094 3.429342 3.852834 9 H 3.505983 2.209488 1.106672 2.186413 3.370898 10 H 3.979268 3.456178 2.216218 1.098432 2.159036 11 H 3.456203 3.979242 3.419172 2.159034 1.098433 12 H 2.209496 3.505987 3.760425 3.370895 2.186420 13 H 2.175907 1.122024 2.165825 2.967274 3.448482 14 H 1.123353 2.175652 3.259826 3.852790 3.429324 15 C 4.313540 3.890140 2.712975 2.891559 3.383338 16 C 3.030308 2.628226 1.900742 2.605984 2.968595 17 C 2.628284 3.030341 2.752924 2.968560 2.606076 18 C 3.890183 4.313536 3.662545 3.383267 2.891648 19 O 4.672785 4.672756 3.613469 3.307570 3.307659 20 H 3.403367 2.764101 2.373747 3.466176 3.939175 21 H 2.764090 3.403374 3.536500 3.939112 3.466199 22 O 4.627427 5.307401 4.752945 4.255628 3.479903 23 O 5.307391 4.627362 3.288629 3.479824 4.255696 6 7 8 9 10 6 C 0.000000 7 H 2.165815 0.000000 8 H 3.259915 2.906106 0.000000 9 H 3.760439 4.210858 2.512755 0.000000 10 H 3.419160 4.447631 4.320277 2.495142 0.000000 11 H 2.216204 3.736025 4.947868 4.317521 2.552682 12 H 1.106665 2.576070 4.170870 4.863591 4.317520 13 H 3.278513 2.281226 1.802181 2.576051 3.735901 14 H 2.139081 1.802177 2.278536 4.170790 4.947822 15 C 3.662689 5.328100 4.067750 2.929812 3.161025 16 C 2.753040 4.111428 2.680485 2.421301 3.326408 17 C 1.900954 3.673918 3.253885 3.622916 3.857074 18 C 2.713154 4.815438 4.662736 4.435213 3.976349 19 O 3.613632 5.626000 5.003194 4.088288 3.555686 20 H 3.536628 4.485004 2.357047 2.583016 4.166488 21 H 2.373863 3.769866 3.384108 4.388366 4.895430 22 O 3.288792 5.414220 5.720800 5.582593 4.783338 23 O 4.753073 6.279205 4.756452 3.098365 3.400233 11 12 13 14 15 11 H 0.000000 12 H 2.495161 0.000000 13 H 4.447461 4.210790 0.000000 14 H 4.320277 2.512761 2.906193 0.000000 15 C 3.976461 4.435335 4.815330 4.662635 0.000000 16 C 3.857137 3.622999 3.673828 3.253756 1.500948 17 C 3.326525 2.421462 4.111435 2.680426 2.378443 18 C 3.161173 2.929987 5.328043 4.067689 2.279661 19 O 3.555837 4.088444 5.625899 5.003117 1.406478 20 H 4.895511 4.388449 3.769888 3.383985 2.223337 21 H 4.166539 2.583097 4.485014 2.356933 3.292813 22 O 3.400379 3.098556 6.279160 4.756428 3.405927 23 O 4.783450 5.582707 5.414078 5.720689 1.221545 16 17 18 19 20 16 C 0.000000 17 C 1.493286 0.000000 18 C 2.378450 1.500932 0.000000 19 O 2.390763 2.390752 1.406485 0.000000 20 H 1.101813 2.253494 3.292783 3.288975 0.000000 21 H 2.253519 1.101805 2.223342 3.289000 2.587788 22 O 3.589004 2.501912 1.221545 2.230976 4.475943 23 O 2.501918 3.588996 3.405933 2.230978 2.925699 21 22 23 21 H 0.000000 22 O 2.925708 0.000000 23 O 4.475971 4.434074 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): 1.2735039 0.8738252 0.6587233 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 470.2744011439 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000061 0.000000 0.000099 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) = -0.872273240918E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-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 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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=1.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.94D-04 Max=4.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.04D-04 Max=7.95D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.10D-05 Max=2.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.59D-06 Max=4.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.70D-07 Max=9.90D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-07 Max=1.23D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=1.97D-08 Max=1.31D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.48D-09 Max=4.07D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001188823 0.000008869 -0.000270138 2 6 -0.001191422 -0.000008801 -0.000270777 3 6 -0.039228501 0.013508066 -0.035306815 4 6 -0.001727781 0.003385936 0.002358019 5 6 -0.001728263 -0.003386895 0.002358868 6 6 -0.039226522 -0.013502925 -0.035302666 7 1 -0.001231929 0.000463980 0.001570396 8 1 0.001367298 0.000122761 -0.000086162 9 1 -0.000803925 0.000706196 -0.000614972 10 1 0.003441660 -0.000782220 0.000945821 11 1 0.003441605 0.000781551 0.000945933 12 1 -0.000804616 -0.000705975 -0.000615389 13 1 -0.001232522 -0.000464103 0.001570222 14 1 0.001367602 -0.000122870 -0.000086295 15 6 0.005191551 -0.000125515 0.002971506 16 6 0.035799833 -0.013029526 0.034837114 17 6 0.035796727 0.013026371 0.034832685 18 6 0.005191760 0.000125200 0.002971523 19 8 0.002965477 0.000000136 -0.008102639 20 1 -0.001959953 0.002090538 -0.000519522 21 1 -0.001960213 -0.002090750 -0.000520233 22 8 -0.001139178 -0.001965574 -0.001833251 23 8 -0.001139864 0.001965550 -0.001833232 ------------------------------------------------------------------- Cartesian Forces: Max 0.039228501 RMS 0.012926589 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 = 0.000003654 at pt 29 Maximum DWI gradient std dev = 0.002482688 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 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 2.485313 0.761723 -0.527256 2 6 0 2.485259 -0.761850 -0.527209 3 6 0 1.279081 -1.322928 0.180590 4 6 0 0.920516 -0.675587 1.441519 5 6 0 0.920612 0.675615 1.441537 6 6 0 1.279276 1.322937 0.180646 7 1 0 3.430082 1.142549 -0.058137 8 1 0 2.473249 -1.138918 -1.585307 9 1 0 1.215205 -2.428748 0.168611 10 1 0 0.537359 -1.279759 2.274453 11 1 0 0.537535 1.279817 2.274488 12 1 0 1.215436 2.428750 0.168609 13 1 0 3.429939 -1.142713 -0.057942 14 1 0 2.473200 1.138727 -1.585378 15 6 0 -1.374238 -1.139855 -0.251803 16 6 0 -0.094908 -0.751129 -0.939842 17 6 0 -0.094918 0.751115 -0.939881 18 6 0 -1.374213 1.139889 -0.251838 19 8 0 -2.066622 0.000027 0.193268 20 1 0 0.126101 -1.285298 -1.879707 21 1 0 0.126169 1.285285 -1.879717 22 8 0 -1.869698 2.216510 0.043991 23 8 0 -1.869739 -2.216465 0.044041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523572 0.000000 3 C 2.510341 1.506869 0.000000 4 C 2.896640 2.516297 1.462040 0.000000 5 C 2.516317 2.896617 2.390119 1.351202 0.000000 6 C 1.506855 2.510336 2.645865 2.390106 1.462023 7 H 1.121468 2.177028 3.280606 3.442747 2.960488 8 H 2.175328 1.123342 2.139694 3.433269 3.855516 9 H 3.503784 2.208110 1.107728 2.186483 3.368115 10 H 3.976398 3.451355 2.221773 1.098004 2.159658 11 H 3.451381 3.976372 3.421781 2.159656 1.098005 12 H 2.208120 3.503789 3.752237 3.368113 2.186492 13 H 2.177027 1.121467 2.171535 2.960371 3.442598 14 H 1.123344 2.175330 3.256426 3.855472 3.433252 15 C 4.311381 3.887732 2.694547 2.889426 3.380780 16 C 3.019352 2.612976 1.862838 2.589917 2.955985 17 C 2.613037 3.019384 2.728550 2.955952 2.590011 18 C 3.887776 4.311376 3.645879 3.380709 2.889514 19 O 4.671129 4.671099 3.597791 3.307201 3.307289 20 H 3.403718 2.769274 2.361271 3.468917 3.937905 21 H 2.769265 3.403726 3.518075 3.937844 3.468943 22 O 4.626970 5.306840 4.739314 4.254716 3.480420 23 O 5.306831 4.626904 3.275992 3.480341 4.254783 6 7 8 9 10 6 C 0.000000 7 H 2.171525 0.000000 8 H 3.256515 2.907382 0.000000 9 H 3.752251 4.208474 2.514471 0.000000 10 H 3.421767 4.435808 4.320330 2.492834 0.000000 11 H 2.221759 3.718442 4.949272 4.318264 2.559576 12 H 1.107720 2.571066 4.169721 4.857498 4.318264 13 H 3.280504 2.285262 1.802253 2.571042 3.718315 14 H 2.139679 1.802250 2.277645 4.169641 4.949227 15 C 3.646024 5.322440 4.072026 2.922877 3.171080 16 C 2.728667 4.097435 2.676273 2.399889 3.318268 17 C 1.863054 3.654630 3.253350 3.613407 3.854370 18 C 2.694727 4.808199 4.666269 4.429112 3.986346 19 O 3.597955 5.619814 5.007091 4.082885 3.570700 20 H 3.518204 4.486518 2.370064 2.586355 4.174471 21 H 2.361392 3.775496 3.387067 4.379006 4.899557 22 O 3.276154 5.408464 5.724920 5.577686 4.795079 23 O 4.739443 6.275469 4.762083 3.094748 3.412664 11 12 13 14 15 11 H 0.000000 12 H 2.492855 0.000000 13 H 4.435638 4.208408 0.000000 14 H 4.320332 2.514478 2.907469 0.000000 15 C 3.986457 4.429233 4.808088 4.666169 0.000000 16 C 3.854432 3.613488 3.654536 3.253221 1.503726 17 C 3.318387 2.400050 4.097441 2.676217 2.384509 18 C 3.171228 2.923050 5.322381 4.071967 2.279744 19 O 3.570850 4.083039 5.619711 5.007015 1.405993 20 H 4.899636 4.379087 3.775514 3.386945 2.218613 21 H 4.174527 2.586437 4.486528 2.369951 3.283692 22 O 3.412812 3.094936 6.275422 4.762060 3.405608 23 O 4.795190 5.577799 5.408321 5.724809 1.221529 16 17 18 19 20 16 C 0.000000 17 C 1.502245 0.000000 18 C 2.384517 1.503710 0.000000 19 O 2.394960 2.394948 1.406000 0.000000 20 H 1.103416 2.253687 3.283662 3.279836 0.000000 21 H 2.253713 1.103408 2.218620 3.279861 2.570583 22 O 3.595093 2.503044 1.221530 2.230215 4.466150 23 O 2.503050 3.595084 3.405614 2.230218 2.924253 21 22 23 21 H 0.000000 22 O 2.924264 0.000000 23 O 4.466178 4.432976 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): 1.2764734 0.8765478 0.6600125 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 470.6164280978 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000081 0.000000 0.000124 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) = -0.956626632935E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-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 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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=1.74D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.89D-04 Max=4.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=6.90D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.01D-05 Max=2.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.43D-06 Max=3.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.97D-07 Max=8.28D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.15D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.85D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.28D-09 Max=3.92D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001972779 -0.000021194 -0.000358717 2 6 -0.001975556 0.000021402 -0.000359426 3 6 -0.041408132 0.014475373 -0.036428043 4 6 -0.001507414 0.002771016 0.001383919 5 6 -0.001507694 -0.002772083 0.001384862 6 6 -0.041407873 -0.014470601 -0.036425170 7 1 -0.001435886 0.000497544 0.001767911 8 1 0.001495486 0.000093594 -0.000065826 9 1 -0.000951992 0.000793647 -0.000752891 10 1 0.003650631 -0.000823141 0.000880374 11 1 0.003650627 0.000822419 0.000880528 12 1 -0.000952651 -0.000793419 -0.000753259 13 1 -0.001436536 -0.000497657 0.001767735 14 1 0.001495809 -0.000093720 -0.000065988 15 6 0.006076977 -0.000108621 0.003766700 16 6 0.037312450 -0.012603849 0.036737897 17 6 0.037310851 0.012601284 0.036734471 18 6 0.006077264 0.000108255 0.003766674 19 8 0.003184628 0.000000135 -0.009076360 20 1 -0.001674900 0.002147969 -0.000191939 21 1 -0.001675203 -0.002148236 -0.000192643 22 8 -0.001173645 -0.002214723 -0.002200417 23 8 -0.001174462 0.002214606 -0.002200392 ------------------------------------------------------------------- Cartesian Forces: Max 0.041408132 RMS 0.013521812 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 = 0.000003711 at pt 19 Maximum DWI gradient std dev = 0.001958215 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 2.07039 # 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 2.484512 0.761709 -0.527389 2 6 0 2.484458 -0.761836 -0.527342 3 6 0 1.264833 -1.317918 0.168170 4 6 0 0.920050 -0.674712 1.441824 5 6 0 0.920146 0.674740 1.441843 6 6 0 1.265027 1.317928 0.168227 7 1 0 3.423979 1.144609 -0.050652 8 1 0 2.479470 -1.138620 -1.585554 9 1 0 1.211100 -2.425483 0.165332 10 1 0 0.552304 -1.283223 2.277972 11 1 0 0.552480 1.283277 2.278009 12 1 0 1.211328 2.425486 0.165329 13 1 0 3.423834 -1.144773 -0.050459 14 1 0 2.479422 1.138428 -1.585625 15 6 0 -1.372049 -1.139889 -0.250404 16 6 0 -0.082149 -0.755289 -0.927169 17 6 0 -0.082159 0.755274 -0.927209 18 6 0 -1.372024 1.139923 -0.250439 19 8 0 -2.065790 0.000027 0.190858 20 1 0 0.120022 -1.276799 -1.880220 21 1 0 0.120088 1.276784 -1.880233 22 8 0 -1.869995 2.215921 0.043389 23 8 0 -1.870037 -2.215876 0.043439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523544 0.000000 3 C 2.509236 1.510115 0.000000 4 C 2.896315 2.516460 1.467918 0.000000 5 C 2.516481 2.896292 2.389924 1.349453 0.000000 6 C 1.510100 2.509231 2.635846 2.389911 1.467900 7 H 1.120932 2.178179 3.282352 3.436142 2.952540 8 H 2.175083 1.123300 2.140803 3.436861 3.858094 9 H 3.501376 2.206572 1.108872 2.186170 3.365341 10 H 3.973062 3.445990 2.227144 1.097573 2.160565 11 H 3.446017 3.973036 3.424191 2.160563 1.097574 12 H 2.206583 3.501381 3.743788 3.365340 2.186180 13 H 2.178178 1.120931 2.176939 2.952422 3.435992 14 H 1.123302 2.175084 3.253407 3.858051 3.436845 15 C 4.308812 3.884876 2.675826 2.886822 3.377978 16 C 3.008131 2.597570 1.825014 2.573523 2.943093 17 C 2.597633 3.008162 2.704139 2.943060 2.573617 18 C 3.884921 4.308806 3.628943 3.377907 2.886911 19 O 4.669184 4.669154 3.581975 3.306876 3.306965 20 H 3.402422 2.772368 2.346952 3.469658 3.935073 21 H 2.772362 3.402430 3.498410 3.935014 3.469688 22 O 4.626257 5.306037 4.725541 4.253908 3.480776 23 O 5.306029 4.626191 3.263325 3.480697 4.253976 6 7 8 9 10 6 C 0.000000 7 H 2.176929 0.000000 8 H 3.253497 2.908806 0.000000 9 H 3.743801 4.205834 2.516025 0.000000 10 H 3.424176 4.423050 4.319920 2.490385 0.000000 11 H 2.227129 3.699648 4.950352 4.318806 2.566499 12 H 1.108863 2.565758 4.168528 4.850969 4.318807 13 H 3.282250 2.289382 1.802326 2.565731 3.699519 14 H 2.140787 1.802323 2.277047 4.168447 4.950309 15 C 3.629089 5.316081 4.076374 2.915176 3.180624 16 C 2.704257 4.082992 2.672509 2.378150 3.309709 17 C 1.825231 3.634960 3.253029 3.603247 3.851130 18 C 2.676005 4.800164 4.669935 4.422388 3.995940 19 O 3.582139 5.613016 5.011142 4.076980 3.585693 20 H 3.498539 4.486275 2.381789 2.587318 4.180607 21 H 2.347076 3.778958 3.389350 4.368229 4.902154 22 O 3.263487 5.402103 5.729245 5.572311 4.806756 23 O 4.725671 6.271229 4.767841 3.090663 3.425013 11 12 13 14 15 11 H 0.000000 12 H 2.490409 0.000000 13 H 4.422879 4.205769 0.000000 14 H 4.319925 2.516033 2.908893 0.000000 15 C 3.996050 4.422508 4.800051 4.669837 0.000000 16 C 3.851190 3.603327 3.634863 3.252902 1.506576 17 C 3.309830 2.378310 4.082996 2.672455 2.390299 18 C 3.180772 2.915346 5.316021 4.076316 2.279813 19 O 3.585843 4.077132 5.612911 5.011067 1.405489 20 H 4.902231 4.368310 3.778972 3.389229 2.213893 21 H 4.180667 2.587401 4.486284 2.381678 3.274619 22 O 3.425163 3.090848 6.271180 4.767820 3.405250 23 O 4.806866 5.572424 5.401957 5.729135 1.221508 16 17 18 19 20 16 C 0.000000 17 C 1.510564 0.000000 18 C 2.390308 1.506560 0.000000 19 O 2.399025 2.399013 1.405495 0.000000 20 H 1.105057 2.253537 3.274588 3.270691 0.000000 21 H 2.253565 1.105048 2.213900 3.270716 2.553583 22 O 3.600898 2.504377 1.221508 2.229410 4.456403 23 O 2.504383 3.600888 3.405256 2.229412 2.922783 21 22 23 21 H 0.000000 22 O 2.922795 0.000000 23 O 4.456431 4.431797 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): 1.2796105 0.8793899 0.6613493 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 470.9843497452 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000098 0.000000 0.000145 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) = -0.104403590140 A.U. after 12 cycles NFock= 11 Conv=0.78D-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 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=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=1.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.85D-04 Max=4.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.88D-05 Max=5.98D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=1.98D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=3.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.43D-07 Max=6.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=1.07D-07 Max=8.39D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.77D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.08D-09 Max=3.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002766033 -0.000049571 -0.000431144 2 6 -0.002768808 0.000049907 -0.000431890 3 6 -0.042783087 0.015107245 -0.036911225 4 6 -0.001258462 0.002251043 0.000436172 5 6 -0.001258641 -0.002252219 0.000437021 6 6 -0.042786071 -0.015103616 -0.036910902 7 1 -0.001626946 0.000519523 0.001942828 8 1 0.001599053 0.000058295 -0.000038389 9 1 -0.001086794 0.000860669 -0.000875690 10 1 0.003809743 -0.000851150 0.000791779 11 1 0.003809794 0.000850394 0.000791949 12 1 -0.001087444 -0.000860479 -0.000876033 13 1 -0.001627603 -0.000519607 0.001942615 14 1 0.001599423 -0.000058442 -0.000038579 15 6 0.006902248 -0.000089290 0.004519190 16 6 0.038064208 -0.012049722 0.037990203 17 6 0.038065410 0.012048412 0.037988990 18 6 0.006902757 0.000088937 0.004519258 19 8 0.003396781 0.000000158 -0.009960544 20 1 -0.001377470 0.002170718 0.000115059 21 1 -0.001377777 -0.002171006 0.000114433 22 8 -0.001171685 -0.002435195 -0.002557579 23 8 -0.001172594 0.002434995 -0.002557523 ------------------------------------------------------------------- Cartesian Forces: Max 0.042786071 RMS 0.013878208 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 = 0.000004305 at pt 28 Maximum DWI gradient std dev = 0.001619344 at pt 47 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.32920 # 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 2.483463 0.761686 -0.527540 2 6 0 2.483408 -0.761813 -0.527493 3 6 0 1.250512 -1.312844 0.155913 4 6 0 0.919680 -0.674016 1.441816 5 6 0 0.919776 0.674044 1.441835 6 6 0 1.250704 1.312854 0.155970 7 1 0 3.417263 1.146700 -0.042648 8 1 0 2.485946 -1.138476 -1.585678 9 1 0 1.206567 -2.422049 0.161662 10 1 0 0.567537 -1.286715 2.281050 11 1 0 0.567713 1.286766 2.281087 12 1 0 1.206793 2.422052 0.161658 13 1 0 3.417116 -1.146864 -0.042456 14 1 0 2.485899 1.138284 -1.585750 15 6 0 -1.369637 -1.139917 -0.248787 16 6 0 -0.069490 -0.759175 -0.914416 17 6 0 -0.069499 0.759160 -0.914456 18 6 0 -1.369611 1.139951 -0.248823 19 8 0 -2.064920 0.000027 0.188279 20 1 0 0.115197 -1.268382 -1.879526 21 1 0 0.115263 1.268366 -1.879541 22 8 0 -1.870284 2.215291 0.042710 23 8 0 -1.870325 -2.215245 0.042760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523498 0.000000 3 C 2.508176 1.513510 0.000000 4 C 2.895690 2.516174 1.473464 0.000000 5 C 2.516195 2.895666 2.389708 1.348060 0.000000 6 C 1.513495 2.508171 2.625698 2.389693 1.473446 7 H 1.120419 2.179353 3.283838 3.428784 2.943559 8 H 2.174920 1.123226 2.142392 3.440150 3.860564 9 H 3.498804 2.204913 1.110090 2.185570 3.362571 10 H 3.969243 3.440057 2.232340 1.097141 2.161696 11 H 3.440086 3.969217 3.426448 2.161695 1.097142 12 H 2.204926 3.498810 3.735156 3.362570 2.185581 13 H 2.179352 1.120418 2.181988 2.943439 3.428634 14 H 1.123228 2.174921 3.250784 3.860522 3.440136 15 C 4.305830 3.881571 2.656852 2.883778 3.374918 16 C 2.996708 2.582054 1.787332 2.556861 2.929963 17 C 2.582117 2.996737 2.679798 2.929930 2.556955 18 C 3.881617 4.305823 3.611794 3.374847 2.883867 19 O 4.666938 4.666907 3.566057 3.306589 3.306677 20 H 3.399665 2.773630 2.331078 3.468685 3.930878 21 H 2.773626 3.399672 3.477716 3.930820 3.468717 22 O 4.625285 5.304989 4.711678 4.253174 3.481009 23 O 5.304982 4.625218 3.250654 3.480930 4.253242 6 7 8 9 10 6 C 0.000000 7 H 2.181980 0.000000 8 H 3.250874 2.910381 0.000000 9 H 3.735168 4.202961 2.517453 0.000000 10 H 3.426433 4.409310 4.319011 2.487799 0.000000 11 H 2.232326 3.679579 4.951089 4.319190 2.573481 12 H 1.110081 2.560165 4.167346 4.844101 4.319192 13 H 3.283737 2.293564 1.802410 2.560134 3.679447 14 H 2.142375 1.802408 2.276759 4.167266 4.951048 15 C 3.611939 5.309004 4.080784 2.906744 3.189713 16 C 2.679914 4.068142 2.669216 2.356145 3.300773 17 C 1.787548 3.614934 3.252977 3.592557 3.847424 18 C 2.657029 4.791317 4.673728 4.415092 4.005185 19 O 3.566220 5.605580 5.015326 4.070601 3.600726 20 H 3.477844 4.484459 2.392420 2.586211 4.185133 21 H 2.331204 3.780501 3.391074 4.356216 4.903418 22 O 3.250813 5.395120 5.733771 5.566514 4.818421 23 O 4.711807 6.266463 4.773714 3.086126 3.437337 11 12 13 14 15 11 H 0.000000 12 H 2.487826 0.000000 13 H 4.409138 4.202898 0.000000 14 H 4.319018 2.517461 2.910468 0.000000 15 C 4.005294 4.415210 4.791203 4.673631 0.000000 16 C 3.847485 3.592636 3.614835 3.252853 1.509440 17 C 3.300894 2.356301 4.068144 2.669163 2.395822 18 C 3.189863 2.906912 5.308942 4.080728 2.279868 19 O 3.600875 4.070752 5.605472 5.015254 1.404963 20 H 4.903493 4.356296 3.780510 3.390954 2.209195 21 H 4.185197 2.586295 4.484468 2.392311 3.265595 22 O 3.437487 3.086308 6.266413 4.773694 3.404855 23 O 4.818529 5.566626 5.394973 5.733663 1.221482 16 17 18 19 20 16 C 0.000000 17 C 1.518334 0.000000 18 C 2.395831 1.509424 0.000000 19 O 2.402929 2.402917 1.404969 0.000000 20 H 1.106724 2.253086 3.265565 3.261532 0.000000 21 H 2.253113 1.106715 2.209204 3.261558 2.536748 22 O 3.606438 2.505855 1.221483 2.228557 4.446695 23 O 2.505860 3.606428 3.404861 2.228559 2.921307 21 22 23 21 H 0.000000 22 O 2.921320 0.000000 23 O 4.446723 4.430536 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): 1.2828940 0.8823444 0.6627313 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 471.3764554987 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000113 0.000000 0.000163 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) = -0.113287990058 A.U. after 12 cycles NFock= 11 Conv=0.68D-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 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=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.04D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=4.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.70D-05 Max=5.64D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.17D-06 Max=2.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.06D-07 Max=5.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.03D-07 Max=7.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.71D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.86D-09 Max=2.50D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003535028 -0.000075383 -0.000482158 2 6 -0.003537574 0.000075818 -0.000482901 3 6 -0.043180309 0.015318798 -0.036629257 4 6 -0.000979026 0.001812703 -0.000447205 5 6 -0.000979243 -0.001814003 -0.000446682 6 6 -0.043188222 -0.015317198 -0.036632895 7 1 -0.001799021 0.000529114 0.002091264 8 1 0.001676218 0.000018642 -0.000004242 9 1 -0.001202444 0.000901268 -0.000978331 10 1 0.003921268 -0.000866731 0.000687119 11 1 0.003921374 0.000865965 0.000687274 12 1 -0.001203122 -0.000901175 -0.000978685 13 1 -0.001799619 -0.000529147 0.002090971 14 1 0.001676663 -0.000018808 -0.000004457 15 6 0.007632481 -0.000071719 0.005208621 16 6 0.037894756 -0.011331532 0.038437813 17 6 0.037900147 0.011332226 0.038440125 18 6 0.007633371 0.000071450 0.005208960 19 8 0.003598563 0.000000233 -0.010742662 20 1 -0.001087743 0.002162480 0.000384166 21 1 -0.001088013 -0.002162746 0.000383695 22 8 -0.001137260 -0.002621141 -0.002895321 23 8 -0.001138216 0.002620887 -0.002895211 ------------------------------------------------------------------- Cartesian Forces: Max 0.043188222 RMS 0.013939182 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= -0.0026768085 Current lowest Hessian eigenvalue = 0.0002588170 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005288 at pt 28 Maximum DWI gradient std dev = 0.001435595 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.58802 # 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 2.482158 0.761655 -0.527704 2 6 0 2.482102 -0.761781 -0.527658 3 6 0 1.236153 -1.307747 0.143820 4 6 0 0.919409 -0.673455 1.441526 5 6 0 0.919504 0.673482 1.441545 6 6 0 1.236342 1.307757 0.143875 7 1 0 3.409880 1.148816 -0.034061 8 1 0 2.492713 -1.138497 -1.585660 9 1 0 1.201595 -2.418489 0.157610 10 1 0 0.583212 -1.290267 2.283712 11 1 0 0.583389 1.290315 2.283750 12 1 0 1.201818 2.418493 0.157604 13 1 0 3.409731 -1.148980 -0.033870 14 1 0 2.492668 1.138304 -1.585733 15 6 0 -1.366986 -1.139940 -0.246944 16 6 0 -0.056981 -0.762812 -0.901593 17 6 0 -0.056988 0.762797 -0.901631 18 6 0 -1.366960 1.139974 -0.246979 19 8 0 -2.063997 0.000027 0.185504 20 1 0 0.111450 -1.259986 -1.877816 21 1 0 0.111515 1.259970 -1.877832 22 8 0 -1.870561 2.214615 0.041945 23 8 0 -1.870603 -2.214570 0.041996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523436 0.000000 3 C 2.507169 1.517021 0.000000 4 C 2.894753 2.515452 1.478747 0.000000 5 C 2.515473 2.894729 2.389482 1.346937 0.000000 6 C 1.517006 2.507163 2.615504 2.389466 1.478729 7 H 1.119931 2.180548 3.285032 3.420596 2.933484 8 H 2.174847 1.123119 2.144456 3.443168 3.862930 9 H 3.496114 2.203173 1.111366 2.184769 3.359814 10 H 3.964901 3.433494 2.237359 1.096706 2.163018 11 H 3.433523 3.964874 3.428604 2.163017 1.096706 12 H 2.203187 3.496120 3.726423 3.359814 2.184781 13 H 2.180548 1.119930 2.186601 2.933363 3.420445 14 H 1.123120 2.174847 3.248592 3.862889 3.443155 15 C 4.302418 3.877794 2.637648 2.880302 3.371578 16 C 2.985133 2.566471 1.749868 2.539985 2.916635 17 C 2.566532 2.985159 2.655623 2.916600 2.540077 18 C 3.877840 4.302410 3.594476 3.371506 2.880390 19 O 4.664362 4.664330 3.550071 3.306340 3.306428 20 H 3.395598 2.773288 2.313925 3.466244 3.925482 21 H 2.773286 3.395605 3.456162 3.925425 3.466278 22 O 4.624042 5.303684 4.697774 4.252494 3.481154 23 O 5.303678 4.623975 3.237997 3.481075 4.252562 6 7 8 9 10 6 C 0.000000 7 H 2.186594 0.000000 8 H 3.248680 2.912122 0.000000 9 H 3.726434 4.199872 2.518801 0.000000 10 H 3.428588 4.394457 4.317554 2.485074 0.000000 11 H 2.237346 3.658049 4.951462 4.319477 2.580582 12 H 1.111357 2.554282 4.166240 4.836982 4.319480 13 H 3.284931 2.297796 1.802522 2.554248 3.657917 14 H 2.144438 1.802519 2.276801 4.166161 4.951423 15 C 3.594618 5.301149 4.085271 2.897578 3.198452 16 C 2.655738 4.052907 2.666463 2.333922 3.291538 17 C 1.750076 3.594560 3.253274 3.581426 3.843350 18 C 2.637821 4.781591 4.677667 4.407247 4.014180 19 O 3.550230 5.597433 5.019648 4.063754 3.615945 20 H 3.456287 4.481227 2.402192 2.583313 4.188292 21 H 2.314048 3.780352 3.392361 4.343082 4.903535 22 O 3.238152 5.387464 5.738521 5.560322 4.830188 23 O 4.697901 6.261122 4.779720 3.081128 3.449759 11 12 13 14 15 11 H 0.000000 12 H 2.485103 0.000000 13 H 4.394284 4.199810 0.000000 14 H 4.317563 2.518810 2.912208 0.000000 15 C 4.014289 4.407364 4.781475 4.677573 0.000000 16 C 3.843411 3.581504 3.594462 3.253153 1.512251 17 C 3.291657 2.334073 4.052905 2.666411 2.401067 18 C 3.198601 2.897743 5.301085 4.085217 2.279914 19 O 3.616094 4.063902 5.597325 5.019577 1.404408 20 H 4.903610 4.343160 3.780359 3.392242 2.204524 21 H 4.188359 2.583397 4.481235 2.402086 3.256583 22 O 3.449911 3.081308 6.261070 4.779702 3.404422 23 O 4.830296 5.560432 5.387315 5.738414 1.221452 16 17 18 19 20 16 C 0.000000 17 C 1.525609 0.000000 18 C 2.401074 1.512236 0.000000 19 O 2.406620 2.406609 1.404415 0.000000 20 H 1.108406 2.252323 3.256552 3.252306 0.000000 21 H 2.252350 1.108396 2.204534 3.252332 2.519956 22 O 3.611704 2.507421 1.221452 2.227650 4.436970 23 O 2.507426 3.611696 3.404428 2.227653 2.919836 21 22 23 21 H 0.000000 22 O 2.919849 0.000000 23 O 4.436998 4.429185 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): 1.2863077 0.8854091 0.6641583 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 471.7918512875 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000127 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) = -0.122111590866 A.U. after 12 cycles NFock= 11 Conv=0.58D-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 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=9.68D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.16D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.79D-04 Max=4.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=5.48D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.84D-05 Max=1.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=3.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.81D-07 Max=5.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.97D-08 Max=7.46D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.66D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=1.81D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004246903 -0.000097032 -0.000504392 2 6 -0.004248931 0.000097521 -0.000505072 3 6 -0.042360227 0.015001219 -0.035394867 4 6 -0.000659143 0.001438099 -0.001236345 5 6 -0.000659543 -0.001439544 -0.001236420 6 6 -0.042374579 -0.015002537 -0.035403716 7 1 -0.001943961 0.000524046 0.002207477 8 1 0.001723659 -0.000024143 0.000036557 9 1 -0.001292815 0.000907944 -0.001055851 10 1 0.003982691 -0.000868194 0.000572015 11 1 0.003982851 0.000867450 0.000572107 12 1 -0.001293563 -0.000908012 -0.001056253 13 1 -0.001944414 -0.000524000 0.002207052 14 1 0.001724209 0.000023956 0.000036321 15 6 0.008226895 -0.000060206 0.005814880 16 6 0.036578723 -0.010378004 0.037864494 17 6 0.036589432 0.010381388 0.037871468 18 6 0.008228337 0.000060140 0.005815702 19 8 0.003776100 0.000000361 -0.011401845 20 1 -0.000819202 0.002122092 0.000601450 21 1 -0.000819395 -0.002122274 0.000601222 22 8 -0.001074629 -0.002763617 -0.003203088 23 8 -0.001075590 0.002763345 -0.003202894 ------------------------------------------------------------------- Cartesian Forces: Max 0.042374579 RMS 0.013626819 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 = 0.000006523 at pt 19 Maximum DWI gradient std dev = 0.001400497 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 2.84683 # 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 2.480573 0.761616 -0.527876 2 6 0 2.480517 -0.761742 -0.527829 3 6 0 1.221791 -1.302677 0.131901 4 6 0 0.919248 -0.672997 1.440970 5 6 0 0.919343 0.673023 1.440989 6 6 0 1.221974 1.302687 0.131952 7 1 0 3.401717 1.150955 -0.024755 8 1 0 2.499853 -1.138703 -1.585466 9 1 0 1.196133 -2.414854 0.153153 10 1 0 0.599595 -1.293926 2.285996 11 1 0 0.599773 1.293972 2.286034 12 1 0 1.196353 2.414856 0.153145 13 1 0 3.401565 -1.151119 -0.024566 14 1 0 2.499811 1.138509 -1.585540 15 6 0 -1.364063 -1.139962 -0.244841 16 6 0 -0.044694 -0.766204 -0.888706 17 6 0 -0.044697 0.766191 -0.888741 18 6 0 -1.364036 1.139996 -0.244876 19 8 0 -2.063001 0.000028 0.182475 20 1 0 0.108608 -1.251512 -1.875248 21 1 0 0.108672 1.251495 -1.875265 22 8 0 -1.870830 2.213885 0.041078 23 8 0 -1.870872 -2.213840 0.041129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523358 0.000000 3 C 2.506221 1.520607 0.000000 4 C 2.893476 2.514281 1.483810 0.000000 5 C 2.514302 2.893452 2.389263 1.346020 0.000000 6 C 1.520592 2.506214 2.605364 2.389246 1.483793 7 H 1.119473 2.181766 3.285867 3.411422 2.922157 8 H 2.174875 1.122973 2.147016 3.445941 3.865203 9 H 3.493357 2.201398 1.112676 2.183851 3.357100 10 H 3.959950 3.426179 2.242171 1.096267 2.164525 11 H 3.426208 3.959922 3.430711 2.164523 1.096268 12 H 2.201412 3.493363 3.717681 3.357100 2.183863 13 H 2.181765 1.119473 2.190632 2.922036 3.411271 14 H 1.122974 2.174875 3.246895 3.865164 3.445930 15 C 4.298527 3.873490 2.618216 2.876373 3.367920 16 C 2.973450 2.550871 1.712725 2.522947 2.903140 17 C 2.550928 2.973473 2.631714 2.903103 2.523033 18 C 3.873536 4.298518 3.577026 3.367848 2.876460 19 O 4.661403 4.661371 3.534043 3.306143 3.306230 20 H 3.390327 2.771527 2.295745 3.462531 3.919000 21 H 2.771526 3.390333 3.433882 3.918944 3.462566 22 O 4.622500 5.302097 4.683883 4.251861 3.481246 23 O 5.302092 4.622432 3.225372 3.481167 4.251928 6 7 8 9 10 6 C 0.000000 7 H 2.190629 0.000000 8 H 3.246980 2.914053 0.000000 9 H 3.717691 4.196574 2.520127 0.000000 10 H 3.430694 4.378230 4.315471 2.482208 0.000000 11 H 2.242160 3.634706 4.951436 4.319747 2.587898 12 H 1.112667 2.548083 4.165293 4.829710 4.319750 13 H 3.285769 2.302073 1.802678 2.548046 3.634574 14 H 2.146997 1.802675 2.277212 4.165215 4.951399 15 C 3.577163 5.292390 4.089881 2.887621 3.206991 16 C 2.631824 4.037283 2.664386 2.311530 3.282123 17 C 1.712920 3.573832 3.254041 3.569909 3.839030 18 C 2.618381 4.770846 4.681804 4.398846 4.023076 19 O 3.534195 5.588445 5.024138 4.056411 3.631603 20 H 3.434002 4.476688 2.411380 2.578854 4.190325 21 H 2.295862 3.778709 3.393343 4.328876 4.902680 22 O 3.225520 5.379024 5.743550 5.553742 4.842251 23 O 4.684005 6.255108 4.785913 3.075626 3.462496 11 12 13 14 15 11 H 0.000000 12 H 2.482238 0.000000 13 H 4.378057 4.196513 0.000000 14 H 4.315483 2.520137 2.914137 0.000000 15 C 4.023184 4.398961 4.770729 4.681712 0.000000 16 C 3.839093 3.569986 3.573738 3.253923 1.514923 17 C 3.282238 2.311672 4.037276 2.664332 2.405983 18 C 3.207141 2.887782 5.292325 4.089828 2.279958 19 O 3.631751 4.056556 5.588335 5.024069 1.403813 20 H 4.902754 4.328952 3.778713 3.393226 2.199871 21 H 4.190393 2.578935 4.476694 2.411276 3.247507 22 O 3.462650 3.075802 6.255055 4.785898 3.403947 23 O 4.842358 5.553850 5.378874 5.743445 1.221412 16 17 18 19 20 16 C 0.000000 17 C 1.532395 0.000000 18 C 2.405988 1.514909 0.000000 19 O 2.410000 2.409992 1.403819 0.000000 20 H 1.110086 2.251183 3.247477 3.242909 0.000000 21 H 2.251207 1.110077 2.199880 3.242935 2.503007 22 O 3.616656 2.509013 1.221412 2.226677 4.427128 23 O 2.509017 3.616650 3.403953 2.226680 2.918375 21 22 23 21 H 0.000000 22 O 2.918389 0.000000 23 O 4.427156 4.427725 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): 1.2898418 0.8885891 0.6656332 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 472.2307574672 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000141 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) = -0.130618104802 A.U. after 12 cycles NFock= 11 Conv=0.51D-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 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=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.24D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.77D-04 Max=5.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.47D-05 Max=5.39D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.81D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.00D-06 Max=3.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.65D-07 Max=5.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.78D-08 Max=7.71D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.61D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=1.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004864001 -0.000111424 -0.000486411 2 6 -0.004865181 0.000111902 -0.000486949 3 6 -0.040047591 0.014032144 -0.032993286 4 6 -0.000281599 0.001110497 -0.001900241 5 6 -0.000282387 -0.001112115 -0.001901212 6 6 -0.040069161 -0.014037036 -0.033008009 7 1 -0.002050051 0.000500155 0.002282388 8 1 0.001735725 -0.000069090 0.000084155 9 1 -0.001350284 0.000871547 -0.001102041 10 1 0.003986119 -0.000851283 0.000451455 11 1 0.003986324 0.000850601 0.000451428 12 1 -0.001351152 -0.000871833 -0.001102538 13 1 -0.002050255 -0.000499995 0.002281771 14 1 0.001736410 0.000068885 0.000083908 15 6 0.008632459 -0.000059436 0.006312334 16 6 0.033861519 -0.009104694 0.036018799 17 6 0.033877915 0.009111174 0.036030995 18 6 0.008634620 0.000059688 0.006313872 19 8 0.003902526 0.000000563 -0.011903812 20 1 -0.000582113 0.002043614 0.000753559 21 1 -0.000582194 -0.002043642 0.000753648 22 8 -0.000988374 -0.002848370 -0.003467059 23 8 -0.000989275 0.002848147 -0.003466755 ------------------------------------------------------------------- Cartesian Forces: Max 0.040069161 RMS 0.012853457 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 = 0.000007864 at pt 19 Maximum DWI gradient std dev = 0.001534557 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.10565 # 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 2.478656 0.761570 -0.528043 2 6 0 2.478599 -0.761697 -0.527997 3 6 0 1.207473 -1.297705 0.120184 4 6 0 0.919232 -0.672619 1.440149 5 6 0 0.919327 0.672645 1.440167 6 6 0 1.207646 1.297712 0.120228 7 1 0 3.392574 1.153107 -0.014490 8 1 0 2.507514 -1.139132 -1.585040 9 1 0 1.190079 -2.411206 0.148226 10 1 0 0.617123 -1.297760 2.287945 11 1 0 0.617301 1.297803 2.287982 12 1 0 1.190294 2.411207 0.148215 13 1 0 3.392423 -1.153270 -0.014304 14 1 0 2.507476 1.138937 -1.585115 15 6 0 -1.360804 -1.139988 -0.242412 16 6 0 -0.032743 -0.769321 -0.875765 17 6 0 -0.032738 0.769312 -0.875795 18 6 0 -1.360776 1.140022 -0.242446 19 8 0 -2.061904 0.000028 0.179095 20 1 0 0.106506 -1.242817 -1.871955 21 1 0 0.106570 1.242800 -1.871971 22 8 0 -1.871093 2.213085 0.040077 23 8 0 -1.871135 -2.213040 0.040128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523267 0.000000 3 C 2.505338 1.524207 0.000000 4 C 2.891796 2.512600 1.488665 0.000000 5 C 2.512622 2.891771 2.389072 1.345265 0.000000 6 C 1.524194 2.505331 2.595418 2.389055 1.488649 7 H 1.119055 2.183005 3.286227 3.400981 2.909265 8 H 2.175027 1.122779 2.150126 3.448484 3.867397 9 H 3.490599 2.199646 1.113990 2.182913 3.354484 10 H 3.954230 3.417892 2.246709 1.095824 2.166230 11 H 3.417921 3.954201 3.432829 2.166229 1.095825 12 H 2.199660 3.490603 3.709058 3.354482 2.182925 13 H 2.183005 1.119055 2.193845 2.909146 3.400832 14 H 1.122781 2.175027 3.245810 3.867361 3.448475 15 C 4.294061 3.868550 2.598537 2.871934 3.363883 16 C 2.961700 2.535319 1.676079 2.505806 2.889506 17 C 2.535368 2.961717 2.608190 2.889465 2.505883 18 C 3.868595 4.294051 3.559482 3.363811 2.872019 19 O 4.657969 4.657936 3.518011 3.306037 3.306123 20 H 3.383897 2.768487 2.276786 3.457698 3.911499 21 H 2.768486 3.383902 3.410987 3.911443 3.457731 22 O 4.620603 5.300175 4.670078 4.251282 3.481328 23 O 5.300170 4.620536 3.212798 3.481250 4.251349 6 7 8 9 10 6 C 0.000000 7 H 2.193848 0.000000 8 H 3.245891 2.916216 0.000000 9 H 3.709066 4.193064 2.521511 0.000000 10 H 3.432812 4.360171 4.312628 2.479202 0.000000 11 H 2.246702 3.608941 4.950945 4.320113 2.595563 12 H 1.113982 2.541520 4.164631 4.822413 4.320117 13 H 3.286132 2.306376 1.802907 2.541484 3.608812 14 H 2.150107 1.802904 2.278070 4.164556 4.950912 15 C 3.559611 5.282503 4.094696 2.876733 3.215555 16 C 2.608294 4.021234 2.663220 2.289026 3.272711 17 C 1.676252 3.552733 3.255468 3.558032 3.834626 18 C 2.598690 4.758831 4.686232 4.389841 4.032089 19 O 3.518154 5.578386 5.028861 4.048505 3.648107 20 H 3.411098 4.470891 2.420312 2.573013 4.191482 21 H 2.276892 3.775725 3.394181 4.313577 4.901022 22 O 3.212937 5.369611 5.748963 5.546760 4.854911 23 O 4.670192 6.248245 4.792392 3.069525 3.475896 11 12 13 14 15 11 H 0.000000 12 H 2.479232 0.000000 13 H 4.359998 4.193003 0.000000 14 H 4.312642 2.521522 2.916298 0.000000 15 C 4.032198 4.389952 4.758715 4.686143 0.000000 16 C 3.834691 3.558106 3.552646 3.255356 1.517325 17 C 3.272819 2.289154 4.021221 2.663165 2.410468 18 C 3.215704 2.876888 5.282436 4.094647 2.280010 19 O 3.648255 4.048646 5.578277 5.028795 1.403156 20 H 4.901095 4.313650 3.775729 3.394066 2.195218 21 H 4.191549 2.573088 4.470895 2.420211 3.238260 22 O 3.476050 3.069697 6.248192 4.792380 3.403425 23 O 4.855016 5.546864 5.369462 5.748861 1.221355 16 17 18 19 20 16 C 0.000000 17 C 1.538633 0.000000 18 C 2.410468 1.517314 0.000000 19 O 2.412907 2.412903 1.403162 0.000000 20 H 1.111747 2.249530 3.238230 3.233182 0.000000 21 H 2.249548 1.111739 2.195226 3.233208 2.485617 22 O 3.621194 2.510548 1.221355 2.225614 4.417015 23 O 2.510551 3.621193 3.403431 2.225618 2.916926 21 22 23 21 H 0.000000 22 O 2.916939 0.000000 23 O 4.417043 4.426126 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): 1.2934940 0.8918995 0.6671634 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 472.6947523547 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000157 0.000000 0.000219 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) = -0.138497520524 A.U. after 12 cycles NFock= 11 Conv=0.44D-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 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=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.30D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=5.31D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.40D-05 Max=5.55D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=1.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=2.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.53D-07 Max=5.25D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.63D-08 Max=7.81D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.57D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=1.71D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005336842 -0.000112952 -0.000410271 2 6 -0.005336839 0.000113339 -0.000410588 3 6 -0.035974115 0.012293214 -0.029221018 4 6 0.000179112 0.000815482 -0.002399277 5 6 0.000177750 -0.000817317 -0.002401409 6 6 -0.036002263 -0.012301786 -0.029241142 7 1 -0.002099870 0.000450806 0.002301285 8 1 0.001703276 -0.000115037 0.000138762 9 1 -0.001364211 0.000781908 -0.001108078 10 1 0.003916625 -0.000808242 0.000330477 11 1 0.003916851 0.000807670 0.000330269 12 1 -0.001365238 -0.000782441 -0.001108706 13 1 -0.002099717 -0.000450502 0.002300422 14 1 0.001704113 0.000114822 0.000138521 15 6 0.008774536 -0.000074554 0.006662104 16 6 0.029508732 -0.007438610 0.032644614 17 6 0.029529785 0.007447973 0.032661460 18 6 0.008777516 0.000075255 0.006664586 19 8 0.003931978 0.000000842 -0.012192059 20 1 -0.000386218 0.001916020 0.000826364 21 1 -0.000386165 -0.001915815 0.000826809 22 8 -0.000884009 -0.002852037 -0.003666777 23 8 -0.000884784 0.002851962 -0.003666349 ------------------------------------------------------------------- Cartesian Forces: Max 0.036002263 RMS 0.011536904 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 = 0.000009135 at pt 19 Maximum DWI gradient std dev = 0.001895521 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 3.36445 # 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 2.476306 0.761521 -0.528184 2 6 0 2.476249 -0.761648 -0.528138 3 6 0 1.193270 -1.292948 0.108733 4 6 0 0.919437 -0.672309 1.439038 5 6 0 0.919531 0.672335 1.439055 6 6 0 1.193431 1.292951 0.108767 7 1 0 3.382120 1.155236 -0.002852 8 1 0 2.515950 -1.139862 -1.584280 9 1 0 1.183243 -2.407654 0.142703 10 1 0 0.636523 -1.301857 2.289618 11 1 0 0.636703 1.301897 2.289653 12 1 0 1.183453 2.407652 0.142689 13 1 0 3.381970 -1.155396 -0.002671 14 1 0 2.515916 1.139666 -1.584356 15 6 0 -1.357098 -1.140029 -0.239532 16 6 0 -0.021327 -0.772084 -0.862797 17 6 0 -0.021312 0.772079 -0.862819 18 6 0 -1.357069 1.140063 -0.239565 19 8 0 -2.060669 0.000028 0.175192 20 1 0 0.104973 -1.233701 -1.868052 21 1 0 0.105037 1.233686 -1.868065 22 8 0 -1.871358 2.212190 0.038885 23 8 0 -1.871401 -2.212145 0.038936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523169 0.000000 3 C 2.504533 1.527717 0.000000 4 C 2.889580 2.510264 1.493282 0.000000 5 C 2.510285 2.889554 2.388939 1.344644 0.000000 6 C 1.527708 2.504525 2.585900 2.388921 1.493269 7 H 1.118697 2.184254 3.285897 3.388772 2.894242 8 H 2.175354 1.122523 2.153882 3.450784 3.869517 9 H 3.487947 2.198006 1.115269 2.182086 3.352075 10 H 3.947447 3.408249 2.250846 1.095379 2.168175 11 H 3.408277 3.947416 3.435026 2.168173 1.095380 12 H 2.198019 3.487949 3.700769 3.352072 2.182097 13 H 2.184254 1.118697 2.195846 2.894127 3.388626 14 H 1.122525 2.175354 3.245543 3.869485 3.450777 15 C 4.288846 3.862773 2.578576 2.866875 3.359369 16 C 2.949929 2.519919 1.640249 2.488662 2.875775 17 C 2.519958 2.949939 2.585239 2.875728 2.488727 18 C 3.862817 4.288835 3.541904 3.359298 2.866957 19 O 4.653896 4.653864 3.502046 3.306112 3.306197 20 H 3.376296 2.764264 2.257339 3.451863 3.903003 21 H 2.764260 3.376301 3.387604 3.902947 3.451892 22 O 4.618245 5.297822 4.656482 4.250800 3.481479 23 O 5.297817 4.618179 3.200313 3.481401 4.250865 6 7 8 9 10 6 C 0.000000 7 H 2.195856 0.000000 8 H 3.245619 2.918670 0.000000 9 H 3.700775 4.189323 2.523069 0.000000 10 H 3.435009 4.339473 4.308778 2.476072 0.000000 11 H 2.250842 3.579721 4.949860 4.320749 2.603754 12 H 1.115261 2.534535 4.164472 4.815306 4.320751 13 H 3.285807 2.310632 1.803252 2.534499 3.579598 14 H 2.153864 1.803249 2.279527 4.164400 4.949831 15 C 3.542020 5.271095 4.099859 2.864666 3.224487 16 C 2.585333 4.004687 2.663376 2.266519 3.263609 17 C 1.640393 3.531246 3.257871 3.545805 3.830381 18 C 2.578713 4.745121 4.691118 4.380138 4.041553 19 O 3.502175 5.566880 5.033937 4.039920 3.666135 20 H 3.387702 4.463819 2.429432 2.565925 4.192065 21 H 2.257427 3.771530 3.395108 4.297101 4.898753 22 O 3.200440 5.358911 5.754945 5.539344 4.868654 23 O 4.656584 6.240230 4.799319 3.062652 3.490541 11 12 13 14 15 11 H 0.000000 12 H 2.476102 0.000000 13 H 4.339301 4.189263 0.000000 14 H 4.308794 2.523080 2.918748 0.000000 15 C 4.041661 4.380243 4.745009 4.691033 0.000000 16 C 3.830450 3.545874 3.531172 3.257765 1.519252 17 C 3.263705 2.266628 4.004666 2.663318 2.414325 18 C 3.224634 2.864812 5.271029 4.099814 2.280092 19 O 3.666282 4.040053 5.566773 5.033876 1.402404 20 H 4.898827 4.297167 3.771537 3.394996 2.190548 21 H 4.192128 2.565990 4.463821 2.429334 3.228697 22 O 3.490696 3.062817 6.240179 4.799312 3.402845 23 O 4.868758 5.539442 5.358764 5.754847 1.221264 16 17 18 19 20 16 C 0.000000 17 C 1.544164 0.000000 18 C 2.414318 1.519244 0.000000 19 O 2.415056 2.415058 1.402411 0.000000 20 H 1.113363 2.247130 3.228667 3.222877 0.000000 21 H 2.247142 1.113357 2.190555 3.222901 2.467387 22 O 3.625127 2.511904 1.221264 2.224428 4.406411 23 O 2.511906 3.625132 3.402852 2.224432 2.915477 21 22 23 21 H 0.000000 22 O 2.915488 0.000000 23 O 4.406440 4.424336 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): 1.2972673 0.8953686 0.6687608 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 473.1869175733 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000180 0.000000 0.000247 Rot= 1.000000 0.000000 0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.145396718717 A.U. after 12 cycles NFock= 11 Conv=0.40D-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 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=1.30D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.33D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.50D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.35D-05 Max=5.67D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.77D-05 Max=1.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.88D-06 Max=2.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.44D-07 Max=5.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.49D-08 Max=7.53D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.55D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=1.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005592061 -0.000092201 -0.000247894 2 6 -0.005590604 0.000092406 -0.000247921 3 6 -0.029950323 0.009703391 -0.023946602 4 6 0.000760023 0.000540404 -0.002676250 5 6 0.000757884 -0.000542508 -0.002679716 6 6 -0.029982205 -0.009714828 -0.023969915 7 1 -0.002066609 0.000366149 0.002239578 8 1 0.001611532 -0.000159769 0.000200350 9 1 -0.001318781 0.000629756 -0.001060667 10 1 0.003748400 -0.000725846 0.000214606 11 1 0.003748607 0.000725432 0.000214159 12 1 -0.001319975 -0.000630506 -0.001061438 13 1 -0.002066004 -0.000365684 0.002238437 14 1 0.001612516 0.000159556 0.000200146 15 6 0.008540019 -0.000111039 0.006798280 16 6 0.023390332 -0.005356560 0.027529649 17 6 0.023412982 0.005367645 0.027548894 18 6 0.008543772 0.000112294 0.006801888 19 8 0.003786112 0.000001187 -0.012170055 20 1 -0.000242951 0.001721993 0.000805204 21 1 -0.000242783 -0.001721495 0.000805970 22 8 -0.000769653 -0.002734752 -0.003768624 23 8 -0.000770228 0.002734974 -0.003768078 ------------------------------------------------------------------- Cartesian Forces: Max 0.029982205 RMS 0.009626008 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 = 0.000010068 at pt 19 Maximum DWI gradient std dev = 0.002638294 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 3.62321 # 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 2.473330 0.761478 -0.528238 2 6 0 2.473275 -0.761604 -0.528191 3 6 0 1.179342 -1.288637 0.097702 4 6 0 0.920051 -0.672063 1.437581 5 6 0 0.920143 0.672087 1.437596 6 6 0 1.179485 1.288633 0.097724 7 1 0 3.369797 1.157214 0.010886 8 1 0 2.525592 -1.141050 -1.582974 9 1 0 1.175296 -2.404414 0.136374 10 1 0 0.659092 -1.306319 2.291118 11 1 0 0.659273 1.306357 2.291150 12 1 0 1.175498 2.404407 0.136354 13 1 0 3.369653 -1.157372 0.011058 14 1 0 2.525564 1.140853 -1.583051 15 6 0 -1.352760 -1.140105 -0.235968 16 6 0 -0.010836 -0.774326 -0.849892 17 6 0 -0.010810 0.774327 -0.849904 18 6 0 -1.352728 1.140140 -0.235998 19 8 0 -2.059254 0.000029 0.170444 20 1 0 0.103765 -1.223894 -1.863677 21 1 0 0.103831 1.223884 -1.863685 22 8 0 -1.871644 2.211164 0.037394 23 8 0 -1.871686 -2.211119 0.037445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523083 0.000000 3 C 2.503833 1.530937 0.000000 4 C 2.886548 2.506947 1.497555 0.000000 5 C 2.506967 2.886522 2.388920 1.344151 0.000000 6 C 1.530933 2.503824 2.577270 2.388902 1.497546 7 H 1.118443 2.185457 3.284482 3.373866 2.876048 8 H 2.175963 1.122177 2.158435 3.452747 3.871534 9 H 3.485610 2.196638 1.116455 2.181589 3.350096 10 H 3.939037 3.396539 2.254339 1.094945 2.170424 11 H 3.396563 3.939004 3.437395 2.170423 1.094946 12 H 2.196649 3.485609 3.693248 3.350091 2.181597 13 H 2.185456 1.118443 2.195951 2.875942 3.373726 14 H 1.122179 2.175962 3.246486 3.871506 3.452742 15 C 4.282570 3.855801 2.558307 2.861030 3.354243 16 C 2.938237 2.504887 1.605918 2.471749 2.862069 17 C 2.504912 2.938241 2.563248 2.862016 2.471798 18 C 3.855841 4.282559 3.524442 3.354172 2.861108 19 O 4.648901 4.648871 3.486324 3.306600 3.306682 20 H 3.367483 2.758951 2.237870 3.445162 3.893536 21 H 2.758942 3.367487 3.364004 3.893480 3.445185 22 O 4.615228 5.294862 4.643356 4.250539 3.481867 23 O 5.294856 4.615163 3.188005 3.481791 4.250602 6 7 8 9 10 6 C 0.000000 7 H 2.195969 0.000000 8 H 3.246553 2.921488 0.000000 9 H 3.693252 4.185305 2.524984 0.000000 10 H 3.437378 4.314670 4.303455 2.472894 0.000000 11 H 2.254341 3.545249 4.947907 4.321941 2.612677 12 H 1.116449 2.527089 4.165226 4.808821 4.321941 13 H 3.284401 2.314586 1.803786 2.527057 3.545137 14 H 2.158419 1.803783 2.281903 4.165161 4.947884 15 C 3.524540 5.257486 4.105610 2.850997 3.234399 16 C 2.563326 3.987539 2.665588 2.244286 3.255421 17 C 1.606024 3.509426 3.261808 3.533269 3.826732 18 C 2.558423 4.729005 4.696758 4.369604 4.052024 19 O 3.486434 5.553300 5.039578 4.030487 3.686897 20 H 3.364084 4.455405 2.439447 2.557735 4.192553 21 H 2.237934 3.766297 3.396563 4.279348 4.896185 22 O 3.188117 5.346421 5.761824 5.531474 4.884321 23 O 4.643441 6.230532 4.806959 3.054710 3.507498 11 12 13 14 15 11 H 0.000000 12 H 2.472922 0.000000 13 H 4.314503 4.185246 0.000000 14 H 4.303472 2.524996 2.921559 0.000000 15 C 4.052133 4.369700 4.728901 4.696680 0.000000 16 C 3.826805 3.533329 3.509368 3.261711 1.520348 17 C 3.255501 2.244369 3.987511 2.665528 2.417188 18 C 3.234541 2.851131 5.257422 4.105570 2.280245 19 O 3.687042 4.030610 5.553198 5.039523 1.401503 20 H 4.896259 4.279405 3.766309 3.396453 2.185846 21 H 4.192609 2.557784 4.455405 2.439353 3.218628 22 O 3.507653 3.054867 6.230483 4.806958 3.402201 23 O 4.884422 5.531563 5.346281 5.761730 1.221110 16 17 18 19 20 16 C 0.000000 17 C 1.548653 0.000000 18 C 2.417172 1.520343 0.000000 19 O 2.415932 2.415941 1.401509 0.000000 20 H 1.114901 2.243602 3.218597 3.211587 0.000000 21 H 2.243606 1.114897 2.185850 3.211610 2.447778 22 O 3.628090 2.512867 1.221110 2.223065 4.394990 23 O 2.512868 3.628103 3.402209 2.223071 2.913981 21 22 23 21 H 0.000000 22 O 2.913987 0.000000 23 O 4.395021 4.422283 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): 1.3011585 0.8990389 0.6704396 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 473.7110464436 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000214 0.000000 0.000288 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) = -0.150952698809 A.U. after 12 cycles NFock= 11 Conv=0.42D-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 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=1.34D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=5.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.76D-05 Max=1.89D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.82D-06 Max=2.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=5.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.31D-08 Max=7.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.52D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.25D-09 Max=1.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005506690 -0.000034923 0.000043131 2 6 -0.005503724 0.000034877 0.000043382 3 6 -0.022021202 0.006296562 -0.017237891 4 6 0.001513739 0.000274237 -0.002641220 5 6 0.001510696 -0.000276651 -0.002645926 6 6 -0.022051328 -0.006308802 -0.017260153 7 1 -0.001907531 0.000233008 0.002054349 8 1 0.001435929 -0.000197733 0.000267820 9 1 -0.001189727 0.000412333 -0.000939280 10 1 0.003436538 -0.000581548 0.000109346 11 1 0.003436653 0.000581327 0.000108636 12 1 -0.001191028 -0.000413176 -0.000940150 13 1 -0.001906439 -0.000232408 0.002052967 14 1 0.001436998 0.000197549 0.000267698 15 6 0.007743897 -0.000173263 0.006597593 16 6 0.015663152 -0.002964425 0.020612983 17 6 0.015682128 0.002974862 0.020630426 18 6 0.007748070 0.000175099 0.006602309 19 8 0.003324139 0.000001547 -0.011661505 20 1 -0.000166918 0.001435556 0.000678218 21 1 -0.000166722 -0.001434770 0.000679141 22 8 -0.000660156 -0.002425122 -0.003711231 23 8 -0.000660472 0.002425863 -0.003710644 ------------------------------------------------------------------- Cartesian Forces: Max 0.022051328 RMS 0.007155981 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 = 0.000010168 at pt 19 Maximum DWI gradient std dev = 0.004182309 at pt 73 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25863 NET REACTION COORDINATE UP TO THIS POINT = 3.88183 # 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 2.469357 0.761473 -0.528020 2 6 0 2.469305 -0.761600 -0.527974 3 6 0 1.166100 -1.285310 0.087504 4 6 0 0.921600 -0.671897 1.435680 5 6 0 0.921690 0.671919 1.435691 6 6 0 1.166223 1.285297 0.087511 7 1 0 3.354756 1.158607 0.027988 8 1 0 2.537159 -1.143042 -1.580638 9 1 0 1.165704 -2.401998 0.128945 10 1 0 0.687299 -1.311164 2.292717 11 1 0 0.687480 1.311201 2.292742 12 1 0 1.165894 2.401983 0.128919 13 1 0 3.354622 -1.158758 0.028147 14 1 0 2.537141 1.142843 -1.580717 15 6 0 -1.347513 -1.140266 -0.231266 16 6 0 -0.002148 -0.775713 -0.837403 17 6 0 -0.002111 0.775721 -0.837403 18 6 0 -1.347478 1.140302 -0.231293 19 8 0 -2.057672 0.000030 0.164212 20 1 0 0.102355 -1.213131 -1.859106 21 1 0 0.102422 1.213129 -1.859106 22 8 0 -1.872000 2.209977 0.035384 23 8 0 -1.872043 -2.209931 0.035435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523073 0.000000 3 C 2.503332 1.533437 0.000000 4 C 2.882052 2.501873 1.501211 0.000000 5 C 2.501890 2.882025 2.389161 1.343817 0.000000 6 C 1.533437 2.503324 2.570607 2.389145 1.501206 7 H 1.118387 2.186392 3.281232 3.354488 2.852771 8 H 2.177104 1.121697 2.163964 3.454010 3.873250 9 H 3.484059 2.195865 1.117457 2.181832 3.349044 10 H 3.927864 3.381399 2.256742 1.094564 2.173028 11 H 3.381418 3.927829 3.440061 2.173027 1.094565 12 H 2.195873 3.484056 3.687526 3.349037 2.181837 13 H 2.186391 1.118388 2.192982 2.852679 3.354358 14 H 1.121699 2.177102 3.249406 3.873229 3.454007 15 C 4.274713 3.847014 2.537893 2.854287 3.348439 16 C 2.926944 2.490788 1.574784 2.455808 2.848872 17 C 2.490798 2.926943 2.543229 2.848815 2.455838 18 C 3.847050 4.274703 3.507606 3.348370 2.854356 19 O 4.642518 4.642490 3.471410 3.308199 3.308277 20 H 3.357611 2.752862 2.219471 3.437981 3.883351 21 H 2.752847 3.357619 3.341092 3.883297 3.437993 22 O 4.611179 5.290990 4.631393 4.250910 3.482986 23 O 5.290981 4.611116 3.176153 3.482912 4.250968 6 7 8 9 10 6 C 0.000000 7 H 2.193005 0.000000 8 H 3.249464 2.924675 0.000000 9 H 3.687528 4.180914 2.527555 0.000000 10 H 3.440046 4.283000 4.295710 2.469959 0.000000 11 H 2.256748 3.502393 4.944461 4.324183 2.622365 12 H 1.117453 2.519383 4.167752 4.803981 4.324181 13 H 3.281162 2.317365 1.804628 2.519359 3.502302 14 H 2.163953 1.804626 2.285885 4.167695 4.944447 15 C 3.507683 5.240549 4.112358 2.835133 3.246561 16 C 2.543289 3.969799 2.671219 2.223176 3.249568 17 C 1.574845 3.487701 3.268324 3.520727 3.824660 18 C 2.537982 4.709413 4.703701 4.358182 4.064558 19 O 3.471497 5.536717 5.046146 4.020091 3.712765 20 H 3.341149 4.445715 2.451679 2.548816 4.193972 21 H 2.219504 3.760555 3.399563 4.260524 4.894054 22 O 3.176248 5.331456 5.770178 5.523289 4.903468 23 O 4.631457 6.218242 4.815705 3.045249 3.528928 11 12 13 14 15 11 H 0.000000 12 H 2.469983 0.000000 13 H 4.282842 4.180857 0.000000 14 H 4.295727 2.527569 2.924737 0.000000 15 C 4.064665 4.358265 4.709322 4.703630 0.000000 16 C 3.824736 3.520775 3.487665 3.268236 1.519969 17 C 3.249628 2.223228 3.969766 2.671160 2.418370 18 C 3.246692 2.835249 5.240490 4.112325 2.280568 19 O 3.712905 4.020200 5.536626 5.046098 1.400358 20 H 4.894125 4.260565 3.760575 3.399456 2.181121 21 H 4.194014 2.548841 4.445715 2.451591 3.207903 22 O 3.529079 3.045393 6.218201 4.815712 3.401517 23 O 4.903566 5.523365 5.331327 5.770091 1.220838 16 17 18 19 20 16 C 0.000000 17 C 1.551434 0.000000 18 C 2.418346 1.519968 0.000000 19 O 2.414578 2.414593 1.400364 0.000000 20 H 1.116303 2.238375 3.207872 3.198639 0.000000 21 H 2.238371 1.116302 2.181121 3.198661 2.426260 22 O 3.629387 2.513033 1.220838 2.221472 4.382333 23 O 2.513033 3.629409 3.401526 2.221479 2.912240 21 22 23 21 H 0.000000 22 O 2.912240 0.000000 23 O 4.382367 4.419909 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): 1.3050913 0.9029326 0.6721884 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 474.2642833135 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000274 0.000000 0.000358 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) = -0.154879042452 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 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=1.36D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.36D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=6.24D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=1.92D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.28D-07 Max=5.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.01D-08 Max=8.80D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.49D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=1.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004852301 0.000072807 0.000510380 2 6 -0.004848279 -0.000073088 0.000510703 3 6 -0.012886099 0.002443763 -0.009697572 4 6 0.002496869 0.000013437 -0.002148350 5 6 0.002492975 -0.000016118 -0.002153680 6 6 -0.012907328 -0.002453614 -0.009713336 7 1 -0.001556667 0.000042536 0.001670890 8 1 0.001136398 -0.000213035 0.000335180 9 1 -0.000942130 0.000151276 -0.000714555 10 1 0.002903178 -0.000339613 0.000015432 11 1 0.002903082 0.000339569 0.000014530 12 1 -0.000943346 -0.000151982 -0.000715376 13 1 -0.001555214 -0.000041926 0.001669464 14 1 0.001137395 0.000212918 0.000335210 15 6 0.006072280 -0.000257478 0.005808824 16 6 0.007247697 -0.000684521 0.012309113 17 6 0.007257021 0.000691118 0.012319525 18 6 0.006075973 0.000259725 0.005814198 19 8 0.002285215 0.000001784 -0.010325667 20 1 -0.000171729 0.001022217 0.000449822 21 1 -0.000171700 -0.001021326 0.000450566 22 8 -0.000586614 -0.001797157 -0.003372866 23 8 -0.000586674 0.001798708 -0.003372436 ------------------------------------------------------------------- Cartesian Forces: Max 0.012907328 RMS 0.004391645 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 = 0.000008436 at pt 33 Maximum DWI gradient std dev = 0.007699314 at pt 49 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25808 NET REACTION COORDINATE UP TO THIS POINT = 4.13991 # 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 2.463883 0.761609 -0.526900 2 6 0 2.463836 -0.761736 -0.526853 3 6 0 1.154752 -1.284275 0.079319 4 6 0 0.925798 -0.671867 1.433359 5 6 0 0.925883 0.671885 1.433363 6 6 0 1.154855 1.284252 0.079310 7 1 0 3.336678 1.157997 0.049801 8 1 0 2.551244 -1.146440 -1.576177 9 1 0 1.154087 -2.401629 0.120570 10 1 0 0.725229 -1.315653 2.295279 11 1 0 0.725406 1.315690 2.295291 12 1 0 1.154262 2.401606 0.120533 13 1 0 3.336564 -1.158140 0.049940 14 1 0 2.551238 1.146241 -1.576256 15 6 0 -1.341408 -1.140626 -0.224827 16 6 0 0.002767 -0.775767 -0.826714 17 6 0 0.002810 0.775780 -0.826706 18 6 0 -1.341370 1.140665 -0.224847 19 8 0 -2.056457 0.000031 0.155365 20 1 0 0.099250 -1.202036 -1.855127 21 1 0 0.099315 1.202045 -1.855120 22 8 0 -1.872611 2.208801 0.032462 23 8 0 -1.872654 -2.208753 0.032514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523346 0.000000 3 C 2.503391 1.534337 0.000000 4 C 2.874573 2.493204 1.503625 0.000000 5 C 2.493216 2.874547 2.390059 1.343752 0.000000 6 C 1.534340 2.503385 2.568527 2.390045 1.503623 7 H 1.118695 2.186267 3.275113 3.327908 2.821787 8 H 2.179281 1.121034 2.170219 3.453201 3.873685 9 H 3.484374 2.196326 1.118116 2.183485 3.349924 10 H 3.911858 3.360656 2.257422 1.094347 2.175654 11 H 3.360665 3.911820 3.443064 2.175653 1.094347 12 H 2.196330 3.484369 3.686111 3.349917 2.183487 13 H 2.186265 1.118696 2.185652 2.821720 3.327798 14 H 1.121035 2.179280 3.255535 3.873674 3.453201 15 C 4.264972 3.835969 2.518721 2.847725 3.342962 16 C 2.917278 2.479309 1.551304 2.443503 2.838272 17 C 2.479307 2.917279 2.528177 2.838218 2.443516 18 C 3.835997 4.264966 3.493348 3.342898 2.847780 19 O 4.634540 4.634519 3.459349 3.313391 3.313460 20 H 3.348370 2.747625 2.205204 3.431967 3.874154 21 H 2.747606 3.348387 3.322317 3.874108 3.431968 22 O 4.605696 5.285991 4.622630 4.253452 3.486575 23 O 5.285977 4.605637 3.165760 3.486505 4.253500 6 7 8 9 10 6 C 0.000000 7 H 2.185672 0.000000 8 H 3.255581 2.927652 0.000000 9 H 3.686112 4.176081 2.531106 0.000000 10 H 3.443052 4.240375 4.283822 2.468324 0.000000 11 H 2.257429 3.447584 4.938019 4.328007 2.631344 12 H 1.118114 2.512868 4.173609 4.803235 4.328003 13 H 3.275057 2.316137 1.805857 2.512858 3.447525 14 H 2.170215 1.805856 2.292681 4.173563 4.938017 15 C 3.493403 5.219538 4.120548 2.817255 3.263826 16 C 2.528215 3.952555 2.682131 2.205972 3.249656 17 C 1.551328 3.468290 3.278895 3.509801 3.826588 18 C 2.518783 4.686136 4.712683 4.346777 4.081099 19 O 3.459413 5.517059 5.054062 4.009586 3.748071 20 H 3.322346 4.436153 2.468436 2.540685 4.198884 21 H 2.205208 3.756486 3.406633 4.242919 4.894526 22 O 3.165839 5.314244 5.780645 5.515862 4.928579 23 O 4.622671 6.202616 4.825688 3.034159 3.559035 11 12 13 14 15 11 H 0.000000 12 H 2.468340 0.000000 13 H 4.240234 4.176029 0.000000 14 H 4.283836 2.531121 2.927699 0.000000 15 C 4.081201 4.346843 4.686067 4.712623 0.000000 16 C 3.826658 3.509832 3.468275 3.278816 1.517299 17 C 3.249694 2.205995 3.952527 2.682080 2.416980 18 C 3.263938 2.817346 5.219490 4.120526 2.281291 19 O 3.748200 4.009675 5.516988 5.054025 1.398907 20 H 4.894588 4.242938 3.756515 3.406527 2.176498 21 H 4.198906 2.540681 4.436160 2.468362 3.197130 22 O 3.559176 3.034286 6.202589 4.825708 3.401034 23 O 4.928669 5.515920 5.314136 5.780566 1.220386 16 17 18 19 20 16 C 0.000000 17 C 1.551548 0.000000 18 C 2.416953 1.517299 0.000000 19 O 2.409719 2.409737 1.398913 0.000000 20 H 1.117429 2.231302 3.197100 3.183413 0.000000 21 H 2.231296 1.117430 2.176494 3.183432 2.404082 22 O 3.628068 2.511757 1.220385 2.219812 4.368643 23 O 2.511757 3.628093 3.401044 2.219820 2.909479 21 22 23 21 H 0.000000 22 O 2.909470 0.000000 23 O 4.368680 4.417554 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): 1.3085646 0.9067359 0.6737758 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 474.7885287974 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000383 0.000000 0.000483 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) = -0.157168055121 A.U. after 12 cycles NFock= 11 Conv=0.66D-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 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=1.37D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.38D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.29D-05 Max=6.51D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.74D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=3.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.24D-07 Max=4.73D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.41D-08 Max=9.16D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.44D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=1.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003276688 0.000197677 0.001065889 2 6 -0.003273093 -0.000197953 0.001065794 3 6 -0.004938261 -0.000546541 -0.003273464 4 6 0.003597852 -0.000201650 -0.001053872 5 6 0.003593619 0.000199052 -0.001058322 6 6 -0.004947217 0.000541594 -0.003280215 7 1 -0.000964930 -0.000150034 0.001014816 8 1 0.000680773 -0.000163410 0.000369903 9 1 -0.000561431 -0.000055818 -0.000377774 10 1 0.002062794 0.000010106 -0.000086077 11 1 0.002062354 -0.000010084 -0.000086867 12 1 -0.000562233 0.000055459 -0.000378293 13 1 -0.000963584 0.000150379 0.001013823 14 1 0.000681415 0.000163388 0.000370149 15 6 0.003185153 -0.000317409 0.003982410 16 6 0.000876749 0.000471161 0.004547004 17 6 0.000875841 -0.000469987 0.004548501 18 6 0.003186842 0.000319543 0.003986986 19 8 0.000342926 0.000001573 -0.007645538 20 1 -0.000226167 0.000486750 0.000188467 21 1 -0.000226508 -0.000486248 0.000188668 22 8 -0.000603092 -0.000742404 -0.002550928 23 8 -0.000603113 0.000744857 -0.002551062 ------------------------------------------------------------------- Cartesian Forces: Max 0.007645538 RMS 0.002110130 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 = 0.000004323 at pt 33 Maximum DWI gradient std dev = 0.015614384 at pt 37 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25593 NET REACTION COORDINATE UP TO THIS POINT = 4.39585 # 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 2.458002 0.762013 -0.523712 2 6 0 2.457962 -0.762141 -0.523667 3 6 0 1.147269 -1.286601 0.075033 4 6 0 0.936631 -0.671985 1.431792 5 6 0 0.936705 0.671997 1.431788 6 6 0 1.147357 1.286570 0.075013 7 1 0 3.320475 1.154033 0.072190 8 1 0 2.564790 -1.150576 -1.568995 9 1 0 1.142753 -2.404220 0.114054 10 1 0 0.772647 -1.317094 2.300339 11 1 0 0.772805 1.317130 2.300332 12 1 0 1.142911 2.404190 0.114007 13 1 0 3.320385 -1.154168 0.072305 14 1 0 2.564796 1.150379 -1.569070 15 6 0 -1.337388 -1.141234 -0.218185 16 6 0 0.002302 -0.775004 -0.820451 17 6 0 0.002340 0.775016 -0.820444 18 6 0 -1.337349 1.141278 -0.218196 19 8 0 -2.058473 0.000034 0.143822 20 1 0 0.092693 -1.194804 -1.852754 21 1 0 0.092744 1.194816 -1.852747 22 8 0 -1.874055 2.208635 0.028637 23 8 0 -1.874098 -2.208581 0.028687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524153 0.000000 3 C 2.504662 1.533432 0.000000 4 C 2.862676 2.479192 1.504300 0.000000 5 C 2.479199 2.862652 2.391909 1.343982 0.000000 6 C 1.533434 2.504659 2.573171 2.391902 1.504298 7 H 1.119214 2.184192 3.267954 3.296296 2.786256 8 H 2.182204 1.120270 2.175016 3.447416 3.870030 9 H 3.487356 2.198383 1.118310 2.186220 3.352908 10 H 3.890806 3.335156 2.256825 1.094271 2.176644 11 H 3.335156 3.890770 3.445518 2.176644 1.094271 12 H 2.198385 3.487354 3.690999 3.352904 2.186221 13 H 2.184191 1.119214 2.177148 2.786214 3.296210 14 H 1.120271 2.182204 3.263637 3.870027 3.447417 15 C 4.256839 3.826449 2.506119 2.848470 3.343908 16 C 2.912204 2.473563 1.540965 2.440529 2.835402 17 C 2.473559 2.912217 2.522500 2.835363 2.440533 18 C 3.826469 4.256841 3.486245 3.343856 2.848507 19 O 4.628688 4.628675 3.454988 3.328832 3.328886 20 H 3.345171 2.747393 2.199300 3.431299 3.871113 21 H 2.747381 3.345205 3.314482 3.871084 3.431295 22 O 4.600492 5.281753 4.620306 4.262250 3.497208 23 O 5.281729 4.600438 3.159250 3.497146 4.262281 6 7 8 9 10 6 C 0.000000 7 H 2.177158 0.000000 8 H 3.263672 2.928441 0.000000 9 H 3.691000 4.171976 2.535047 0.000000 10 H 3.445511 4.190768 4.267464 2.469547 0.000000 11 H 2.256827 3.388486 4.926710 4.331873 2.634225 12 H 1.118309 2.511260 4.182176 4.808410 4.331870 13 H 3.267913 2.308200 1.806876 2.511265 3.388458 14 H 2.175015 1.806875 2.300955 4.182139 4.926718 15 C 3.486281 5.200794 4.129379 2.802966 3.290309 16 C 2.522517 3.940592 2.695870 2.197333 3.259850 17 C 1.540972 3.456945 3.291562 3.504479 3.835308 18 C 2.506161 4.666884 4.722704 4.339568 4.103498 19 O 3.455033 5.501811 5.062825 4.003645 3.794816 20 H 3.314486 4.431819 2.488722 2.536464 4.210163 21 H 2.199293 3.758364 3.419414 4.233662 4.901029 22 O 3.159318 5.300682 5.791379 5.512428 4.959478 23 O 4.620327 6.188106 4.834842 3.024394 3.600057 11 12 13 14 15 11 H 0.000000 12 H 2.469554 0.000000 13 H 4.190654 4.171935 0.000000 14 H 4.267472 2.535064 2.928474 0.000000 15 C 4.103584 4.339616 4.666840 4.722651 0.000000 16 C 3.835360 3.504493 3.456942 3.291490 1.513810 17 C 3.259870 2.197341 3.940580 2.695834 2.414457 18 C 3.290389 2.803033 5.200764 4.129368 2.282512 19 O 3.794920 4.003713 5.501764 5.062797 1.397678 20 H 4.901070 4.233658 3.758390 3.419306 2.172514 21 H 4.210168 2.536446 4.431841 2.488673 3.189703 22 O 3.600173 3.024503 6.188098 4.834871 3.401552 23 O 4.959548 5.512466 5.300598 5.791306 1.219932 16 17 18 19 20 16 C 0.000000 17 C 1.550020 0.000000 18 C 2.414438 1.513809 0.000000 19 O 2.403601 2.403613 1.397682 0.000000 20 H 1.118057 2.225762 3.189682 3.168827 0.000000 21 H 2.225760 1.118058 2.172507 3.168837 2.389620 22 O 3.625433 2.509395 1.219931 2.219278 4.357880 23 O 2.509394 3.625452 3.401560 2.219286 2.904451 21 22 23 21 H 0.000000 22 O 2.904434 0.000000 23 O 4.357910 4.417216 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): 1.3100981 0.9086362 0.6741632 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 475.0441225759 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000536 0.000000 0.000612 Rot= 1.000000 0.000000 -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) = -0.158293231366 A.U. after 12 cycles NFock= 11 Conv=0.55D-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 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=1.37D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=6.24D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.74D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.69D-06 Max=3.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.21D-07 Max=4.47D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.48D-08 Max=7.83D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.32D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.10D-09 Max=1.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001162630 0.000178713 0.001022768 2 6 -0.001160959 -0.000178718 0.001022195 3 6 -0.001351887 -0.000847170 -0.000484658 4 6 0.003896527 -0.000237342 0.000167513 5 6 0.003892915 0.000235547 0.000165184 6 6 -0.001355084 0.000845519 -0.000486987 7 1 -0.000360043 -0.000130777 0.000349391 8 1 0.000240979 -0.000042901 0.000262674 9 1 -0.000210356 -0.000061603 -0.000090889 10 1 0.001143655 0.000220672 -0.000172596 11 1 0.001142977 -0.000220599 -0.000172832 12 1 -0.000210695 0.000061476 -0.000091071 13 1 -0.000359355 0.000130802 0.000349054 14 1 0.000241183 0.000042938 0.000262991 15 6 0.000167743 -0.000197399 0.001344166 16 6 -0.000643078 0.000185654 0.001078214 17 6 -0.000645326 -0.000186599 0.001076767 18 6 0.000167451 0.000198726 0.001345957 19 8 -0.001694288 0.000000838 -0.004277704 20 1 -0.000163719 0.000094842 0.000062240 21 1 -0.000164118 -0.000094935 0.000062117 22 8 -0.000705683 0.000165565 -0.001396810 23 8 -0.000706208 -0.000163252 -0.001397682 ------------------------------------------------------------------- Cartesian Forces: Max 0.004277704 RMS 0.001061755 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 = 0.000000380 at pt 21 Maximum DWI gradient std dev = 0.029877089 at pt 37 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25234 NET REACTION COORDINATE UP TO THIS POINT = 4.64818 # 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 2.455217 0.762429 -0.520441 2 6 0 2.455183 -0.762557 -0.520398 3 6 0 1.143877 -1.288795 0.074478 4 6 0 0.953945 -0.672067 1.433210 5 6 0 0.954004 0.672074 1.433199 6 6 0 1.143953 1.288760 0.074451 7 1 0 3.312943 1.151265 0.084702 8 1 0 2.572032 -1.152507 -1.563466 9 1 0 1.136066 -2.406425 0.112143 10 1 0 0.817977 -1.316247 2.306940 11 1 0 0.818102 1.316280 2.306920 12 1 0 1.136210 2.406390 0.112089 13 1 0 3.312868 -1.151397 0.084799 14 1 0 2.572045 1.152315 -1.563535 15 6 0 -1.339474 -1.141609 -0.216062 16 6 0 -0.000294 -0.774622 -0.816086 17 6 0 -0.000262 0.774630 -0.816085 18 6 0 -1.339436 1.141656 -0.216071 19 8 0 -2.066335 0.000036 0.131990 20 1 0 0.087371 -1.192532 -1.849804 21 1 0 0.087409 1.192536 -1.849806 22 8 0 -1.877036 2.209702 0.024977 23 8 0 -1.877082 -2.209642 0.025023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524986 0.000000 3 C 2.506204 1.533077 0.000000 4 C 2.851025 2.465459 1.504187 0.000000 5 C 2.465463 2.851007 2.393153 1.344142 0.000000 6 C 1.533079 2.506206 2.577555 2.393150 1.504186 7 H 1.119413 2.182799 3.264788 3.272290 2.759104 8 H 2.183696 1.119690 2.177398 3.439345 3.863562 9 H 3.490265 2.200563 1.118291 2.187780 3.354920 10 H 3.872406 3.313738 2.256291 1.094010 2.176085 11 H 3.313738 3.872379 3.446206 2.176085 1.094010 12 H 2.200564 3.490265 3.695385 3.354919 2.187780 13 H 2.182798 1.119413 2.173363 2.759073 3.272227 14 H 1.119690 2.183696 3.268298 3.863560 3.439346 15 C 4.256487 3.825665 2.504618 2.863623 3.357015 16 C 2.911952 2.473245 1.538378 2.445489 2.839524 17 C 2.473243 2.911972 2.521880 2.839502 2.445490 18 C 3.825682 4.256497 3.486884 3.356980 2.863646 19 O 4.631559 4.631553 3.459748 3.356634 3.356670 20 H 3.346008 2.749314 2.197347 3.435115 3.873747 21 H 2.749313 3.346052 3.313004 3.873735 3.435111 22 O 4.600053 5.282033 4.622537 4.278103 3.515988 23 O 5.282002 4.600006 3.158576 3.515941 4.278118 6 7 8 9 10 6 C 0.000000 7 H 2.173367 0.000000 8 H 3.268327 2.927930 0.000000 9 H 3.695385 4.170935 2.538104 0.000000 10 H 3.446204 4.153529 4.252477 2.471195 0.000000 11 H 2.256291 3.345102 4.914373 4.333206 2.632526 12 H 1.118291 2.512818 4.187460 4.812815 4.333205 13 H 3.264760 2.302661 1.807102 2.512829 3.345082 14 H 2.177398 1.807102 2.304823 4.187429 4.914380 15 C 3.486904 5.195450 4.137087 2.799246 3.324249 16 C 2.521884 3.936749 2.705223 2.194471 3.273563 17 C 1.538380 3.454070 3.299868 3.503135 3.846370 18 C 2.504649 4.662100 4.730564 4.338746 4.130533 19 O 3.459779 5.501290 5.071230 4.005848 3.844771 20 H 3.312995 4.431705 2.501425 2.534272 4.222276 21 H 2.197342 3.761395 3.428493 4.231010 4.909812 22 O 3.158632 5.297144 5.798431 5.513166 4.990266 23 O 4.622544 6.183495 4.841017 3.020824 3.642614 11 12 13 14 15 11 H 0.000000 12 H 2.471197 0.000000 13 H 4.153445 4.170903 0.000000 14 H 4.252484 2.538118 2.927954 0.000000 15 C 4.130591 4.338777 4.662070 4.730512 0.000000 16 C 3.846401 3.503139 3.454069 3.299802 1.512650 17 C 3.273570 2.194475 3.936750 2.705197 2.413604 18 C 3.324296 2.799297 5.195435 4.137082 2.283265 19 O 3.844840 4.005900 5.501259 5.071205 1.397433 20 H 4.909833 4.230996 3.761411 3.428390 2.169699 21 H 4.222274 2.534257 4.431738 2.501397 3.186431 22 O 3.642696 3.020915 6.183499 4.841049 3.402698 23 O 4.990310 5.513190 5.297078 5.798362 1.219770 16 17 18 19 20 16 C 0.000000 17 C 1.549251 0.000000 18 C 2.413595 1.512650 0.000000 19 O 2.401556 2.401562 1.397436 0.000000 20 H 1.118440 2.223956 3.186424 3.160408 0.000000 21 H 2.223955 1.118441 2.169692 3.160409 2.385068 22 O 3.624325 2.507807 1.219770 2.220340 4.353033 23 O 2.507804 3.624333 3.402703 2.220345 2.899753 21 22 23 21 H 0.000000 22 O 2.899738 0.000000 23 O 4.353047 4.419344 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): 1.3098436 0.9067831 0.6726507 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 474.9050018073 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000660 0.000000 0.000534 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.158889051264 A.U. after 12 cycles NFock= 11 Conv=0.35D-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 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=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.62D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.29D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.94D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=3.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.88D-08 Max=7.06D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.21D-08 Max=1.25D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.00D-09 Max=1.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000169353 0.000067349 0.000278544 2 6 -0.000168670 -0.000067100 0.000277970 3 6 -0.000264263 -0.000179222 0.000236157 4 6 0.002988910 -0.000132520 0.000630491 5 6 0.002986562 0.000131640 0.000629515 6 6 -0.000265891 0.000178604 0.000235285 7 1 -0.000069001 -0.000025829 0.000072475 8 1 0.000053181 -0.000005593 0.000068375 9 1 -0.000054820 -0.000007405 0.000004568 10 1 0.000610854 0.000134367 -0.000105584 11 1 0.000610333 -0.000134207 -0.000105470 12 1 -0.000054994 0.000007356 0.000004506 13 1 -0.000068755 0.000025835 0.000072318 14 1 0.000053244 0.000005665 0.000068537 15 6 -0.000747156 -0.000018339 0.000009093 16 6 -0.000414650 0.000056897 0.000854774 17 6 -0.000415463 -0.000057687 0.000853717 18 6 -0.000747408 0.000018797 0.000008959 19 8 -0.002098726 0.000000391 -0.002659228 20 1 -0.000044212 0.000022323 0.000059012 21 1 -0.000044332 -0.000022485 0.000058906 22 8 -0.000837152 0.000219491 -0.000776007 23 8 -0.000838235 -0.000218325 -0.000776914 ------------------------------------------------------------------- Cartesian Forces: Max 0.002988910 RMS 0.000734122 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000118 at pt 35 Maximum DWI gradient std dev = 0.031690188 at pt 35 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25340 NET REACTION COORDINATE UP TO THIS POINT = 4.90158 # 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 2.454630 0.762662 -0.520464 2 6 0 2.454600 -0.762788 -0.520425 3 6 0 1.143787 -1.289309 0.076638 4 6 0 0.971848 -0.672077 1.437302 5 6 0 0.971895 0.672081 1.437288 6 6 0 1.143854 1.289271 0.076608 7 1 0 3.311866 1.150621 0.086060 8 1 0 2.572601 -1.153179 -1.562902 9 1 0 1.134301 -2.406917 0.113723 10 1 0 0.854999 -1.315908 2.313787 11 1 0 0.855096 1.315939 2.313759 12 1 0 1.134433 2.406880 0.113666 13 1 0 3.311802 -1.150751 0.086143 14 1 0 2.572618 1.152995 -1.562964 15 6 0 -1.344259 -1.141716 -0.216832 16 6 0 -0.002229 -0.774368 -0.809705 17 6 0 -0.002201 0.774371 -0.809710 18 6 0 -1.344221 1.141765 -0.216844 19 8 0 -2.076823 0.000037 0.119401 20 1 0 0.085898 -1.190955 -1.844385 21 1 0 0.085931 1.190947 -1.844395 22 8 0 -1.881758 2.210447 0.021405 23 8 0 -1.881810 -2.210383 0.021448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525450 0.000000 3 C 2.507076 1.533603 0.000000 4 C 2.844287 2.457535 1.503977 0.000000 5 C 2.457539 2.844275 2.393317 1.344158 0.000000 6 C 1.533605 2.507079 2.578580 2.393316 1.503976 7 H 1.119480 2.182628 3.264034 3.259412 2.744136 8 H 2.184271 1.119414 2.179021 3.434398 3.859400 9 H 3.491661 2.201930 1.118263 2.188132 3.355358 10 H 3.861639 3.301125 2.255869 1.093800 2.175780 11 H 3.301128 3.861621 3.446066 2.175779 1.093800 12 H 2.201929 3.491662 3.696386 3.355357 2.188132 13 H 2.182628 1.119481 2.172459 2.744111 3.259368 14 H 1.119414 2.184271 3.270275 3.859397 3.434400 15 C 4.260329 3.829762 2.509637 2.884627 3.374987 16 C 2.912436 2.473828 1.537570 2.451190 2.844312 17 C 2.473827 2.912458 2.521444 2.844301 2.451189 18 C 3.829775 4.260343 3.490908 3.374966 2.884640 19 O 4.639514 4.639512 3.469376 3.388657 3.388679 20 H 3.343693 2.747170 2.195252 3.438548 3.876244 21 H 2.747173 3.343735 3.310755 3.876241 3.438545 22 O 4.603690 5.285613 4.626582 4.296135 3.537602 23 O 5.285583 4.603652 3.163173 3.537569 4.296142 6 7 8 9 10 6 C 0.000000 7 H 2.172462 0.000000 8 H 3.270301 2.927982 0.000000 9 H 3.696387 4.171167 2.540007 0.000000 10 H 3.446066 4.133126 4.243272 2.471556 0.000000 11 H 2.255868 3.320496 4.906615 4.333333 2.631847 12 H 1.118263 2.513994 4.189657 4.813797 4.333333 13 H 3.264015 2.301372 1.807145 2.514006 3.320476 14 H 2.179021 1.807145 2.306173 4.189631 4.906617 15 C 3.490918 5.198659 4.141717 2.802366 3.357248 16 C 2.521441 3.935887 2.709345 2.193088 3.283948 17 C 1.537571 3.453550 3.303384 3.502137 3.854906 18 C 2.509660 4.665938 4.734990 4.341139 4.157021 19 O 3.469397 5.510256 5.077124 4.013075 3.891352 20 H 3.310741 4.429048 2.502868 2.532173 4.230547 21 H 2.195249 3.759646 3.428948 4.228230 4.915920 22 O 3.163217 5.301051 5.802182 5.515903 5.017972 23 O 4.626583 6.186663 4.844546 3.023916 3.680358 11 12 13 14 15 11 H 0.000000 12 H 2.471557 0.000000 13 H 4.133067 4.171143 0.000000 14 H 4.243279 2.540018 2.928001 0.000000 15 C 4.157057 4.341160 4.665917 4.734943 0.000000 16 C 3.854922 3.502136 3.453551 3.303326 1.512444 17 C 3.283948 2.193090 3.935894 2.709324 2.413299 18 C 3.357273 2.802406 5.198652 4.141714 2.283481 19 O 3.891395 4.013115 5.510236 5.077102 1.397606 20 H 4.915928 4.228215 3.759656 3.428859 2.167188 21 H 4.230542 2.532163 4.429082 2.502849 3.183665 22 O 3.680408 3.023988 6.186672 4.844573 3.403330 23 O 5.017997 5.515918 5.301002 5.802120 1.219750 16 17 18 19 20 16 C 0.000000 17 C 1.548740 0.000000 18 C 2.413296 1.512445 0.000000 19 O 2.401433 2.401437 1.397608 0.000000 20 H 1.118872 2.222796 3.183664 3.154723 0.000000 21 H 2.222795 1.118872 2.167182 3.154721 2.381902 22 O 3.623878 2.507150 1.219749 2.221163 4.349986 23 O 2.507146 3.623881 3.403334 2.221167 2.896971 21 22 23 21 H 0.000000 22 O 2.896962 0.000000 23 O 4.349991 4.420830 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): 1.3093990 0.9028194 0.6703391 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 474.6078666315 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000667 0.000000 0.000351 Rot= 1.000000 0.000000 -0.000120 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) = -0.159297543317 A.U. after 11 cycles NFock= 10 Conv=0.70D-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 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=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.28D-05 Max=5.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.66D-06 Max=3.24D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.59D-08 Max=6.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.15D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=1.80D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042411 0.000020341 -0.000206293 2 6 -0.000042118 -0.000019911 -0.000206774 3 6 0.000126594 -0.000004912 0.000442077 4 6 0.002088148 -0.000062119 0.000636156 5 6 0.002086942 0.000061756 0.000635791 6 6 0.000125717 0.000004705 0.000441770 7 1 0.000009632 -0.000002317 -0.000031574 8 1 -0.000023342 -0.000004706 -0.000016479 9 1 0.000000533 0.000002713 0.000032424 10 1 0.000352248 0.000058991 -0.000027852 11 1 0.000351975 -0.000058888 -0.000027740 12 1 0.000000417 -0.000002730 0.000032399 13 1 0.000009720 0.000002341 -0.000031696 14 1 -0.000023301 0.000004798 -0.000016402 15 6 -0.000618402 0.000011622 -0.000113259 16 6 -0.000173707 0.000027044 0.000917298 17 6 -0.000173928 -0.000027673 0.000916676 18 6 -0.000618342 -0.000011580 -0.000113637 19 8 -0.001664639 0.000000174 -0.002180747 20 1 -0.000003297 0.000016411 0.000066630 21 1 -0.000003308 -0.000016525 0.000066565 22 8 -0.000881967 0.000055588 -0.000607405 23 8 -0.000883165 -0.000055123 -0.000607925 ------------------------------------------------------------------- Cartesian Forces: Max 0.002180747 RMS 0.000573319 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 = 0.000000047 at pt 71 Maximum DWI gradient std dev = 0.020798178 at pt 35 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25687 NET REACTION COORDINATE UP TO THIS POINT = 5.15845 # 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 2.454179 0.762794 -0.523315 2 6 0 2.454150 -0.762915 -0.523281 3 6 0 1.145597 -1.289398 0.080501 4 6 0 0.988367 -0.672061 1.442624 5 6 0 0.988406 0.672064 1.442608 6 6 0 1.145659 1.289359 0.080469 7 1 0 3.313810 1.150537 0.079977 8 1 0 2.567978 -1.153490 -1.566050 9 1 0 1.135509 -2.406977 0.117556 10 1 0 0.884935 -1.315795 2.320750 11 1 0 0.885013 1.315824 2.320719 12 1 0 1.135630 2.406939 0.117497 13 1 0 3.313753 -1.150664 0.080048 14 1 0 2.568000 1.153317 -1.566105 15 6 0 -1.348832 -1.141842 -0.217746 16 6 0 -0.003069 -0.774265 -0.801485 17 6 0 -0.003042 0.774263 -0.801495 18 6 0 -1.348794 1.141890 -0.217760 19 8 0 -2.087226 0.000038 0.105727 20 1 0 0.086405 -1.189265 -1.837187 21 1 0 0.086438 1.189247 -1.837202 22 8 0 -1.887724 2.210547 0.017464 23 8 0 -1.887785 -2.210481 0.017504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525709 0.000000 3 C 2.507683 1.534290 0.000000 4 C 2.841185 2.453886 1.503730 0.000000 5 C 2.453890 2.841177 2.393194 1.344125 0.000000 6 C 1.534292 2.507687 2.578757 2.393193 1.503730 7 H 1.119497 2.182713 3.264113 3.253668 2.737372 8 H 2.184580 1.119318 2.180085 3.432064 3.857424 9 H 3.492428 2.202822 1.118239 2.188010 3.355278 10 H 3.856393 3.294939 2.255517 1.093708 2.175643 11 H 3.294944 3.856382 3.445818 2.175643 1.093708 12 H 2.202822 3.492430 3.696536 3.355278 2.188010 13 H 2.182714 1.119497 2.172590 2.737352 3.253636 14 H 1.119318 2.184580 3.271299 3.857421 3.432066 15 C 4.264258 3.834006 2.516525 2.905171 3.392596 16 C 2.911700 2.472944 1.537106 2.455487 2.847954 17 C 2.472943 2.911719 2.521108 2.847949 2.455485 18 C 3.834016 4.264271 3.496013 3.392583 2.905178 19 O 4.647779 4.647778 3.480579 3.420276 3.420290 20 H 3.338135 2.741229 2.193044 3.440668 3.877525 21 H 2.741233 3.338171 3.308033 3.877525 3.440665 22 O 4.608747 5.290156 4.631914 4.314210 3.559507 23 O 5.290132 4.608719 3.170768 3.559488 4.314216 6 7 8 9 10 6 C 0.000000 7 H 2.172591 0.000000 8 H 3.271319 2.928176 0.000000 9 H 3.696536 4.171608 2.541206 0.000000 10 H 3.445818 4.123505 4.238655 2.471342 0.000000 11 H 2.255517 3.308670 4.902740 4.333119 2.631619 12 H 1.118239 2.514840 4.190777 4.813916 4.333120 13 H 3.264100 2.301202 1.807160 2.514851 3.308651 14 H 2.180085 1.807160 2.306807 4.190756 4.902740 15 C 3.496019 5.204216 4.142398 2.808014 3.385844 16 C 2.521104 3.934912 2.708996 2.192429 3.290921 17 C 1.537107 3.452547 3.303169 3.501605 3.860733 18 C 2.516541 4.672108 4.735796 4.344958 4.180167 19 O 3.480593 5.522274 5.079015 4.022423 3.933381 20 H 3.308020 4.423385 2.496598 2.530704 4.235811 21 H 2.193042 3.754065 3.423446 4.225453 4.919492 22 O 3.170799 5.308812 5.803236 5.520098 5.042604 23 O 4.631914 6.193298 4.845482 3.031324 3.713944 11 12 13 14 15 11 H 0.000000 12 H 2.471342 0.000000 13 H 4.123464 4.171590 0.000000 14 H 4.238662 2.541214 2.928190 0.000000 15 C 4.180190 4.344972 4.672093 4.735757 0.000000 16 C 3.860741 3.501603 3.452548 3.303122 1.512263 17 C 3.290919 2.192430 3.934920 2.708979 2.413166 18 C 3.385856 2.808044 5.204214 4.142395 2.283732 19 O 3.933407 4.022452 5.522260 5.078997 1.397766 20 H 4.919495 4.225440 3.754072 3.423374 2.164426 21 H 4.235806 2.530697 4.423414 2.496584 3.180662 22 O 3.713971 3.031377 6.193305 4.845504 3.403563 23 O 5.042622 5.520109 5.308777 5.803186 1.219756 16 17 18 19 20 16 C 0.000000 17 C 1.548528 0.000000 18 C 2.413164 1.512264 0.000000 19 O 2.401310 2.401312 1.397767 0.000000 20 H 1.119334 2.221734 3.180664 3.148655 0.000000 21 H 2.221734 1.119334 2.164423 3.148652 2.378512 22 O 3.623770 2.507116 1.219756 2.221248 4.346911 23 O 2.507112 3.623771 3.403565 2.221251 2.894855 21 22 23 21 H 0.000000 22 O 2.894850 0.000000 23 O 4.346912 4.421028 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): 1.3090232 0.8984168 0.6679721 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 474.2946391708 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000582 0.000000 0.000221 Rot= 1.000000 0.000000 -0.000150 0.000000 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) = -0.159611773852 A.U. after 11 cycles NFock= 10 Conv=0.94D-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 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=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.28D-05 Max=5.96D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.72D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.65D-06 Max=3.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=4.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.33D-08 Max=6.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.09D-08 Max=1.17D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.85D-09 Max=1.85D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063403 0.000012491 -0.000347317 2 6 -0.000063301 -0.000012056 -0.000347686 3 6 0.000225392 0.000008769 0.000445805 4 6 0.001492453 -0.000031259 0.000534833 5 6 0.001491887 0.000031119 0.000534705 6 6 0.000224892 -0.000008824 0.000445698 7 1 0.000016798 -0.000000784 -0.000069295 8 1 -0.000051291 -0.000000385 -0.000028339 9 1 0.000016480 0.000002319 0.000037298 10 1 0.000223129 0.000028644 0.000004275 11 1 0.000223009 -0.000028598 0.000004329 12 1 0.000016397 -0.000002324 0.000037289 13 1 0.000016823 0.000000810 -0.000069399 14 1 -0.000051250 0.000000474 -0.000028299 15 6 -0.000438145 0.000014184 -0.000063146 16 6 -0.000059571 0.000010442 0.000836180 17 6 -0.000059607 -0.000010925 0.000835829 18 6 -0.000437989 -0.000014302 -0.000063408 19 8 -0.001171381 0.000000066 -0.001775421 20 1 0.000006609 0.000013415 0.000062214 21 1 0.000006616 -0.000013496 0.000062179 22 8 -0.000781776 -0.000023835 -0.000524040 23 8 -0.000782770 0.000024054 -0.000524285 ------------------------------------------------------------------- Cartesian Forces: Max 0.001775421 RMS 0.000450470 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 = 0.000000031 at pt 47 Maximum DWI gradient std dev = 0.013821509 at pt 35 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25821 NET REACTION COORDINATE UP TO THIS POINT = 5.41666 # 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 2.453402 0.762888 -0.527550 2 6 0 2.453374 -0.763004 -0.527519 3 6 0 1.148187 -1.289467 0.085193 4 6 0 1.003897 -0.672038 1.448415 5 6 0 1.003931 0.672040 1.448399 6 6 0 1.148244 1.289427 0.085161 7 1 0 3.316859 1.150620 0.070214 8 1 0 2.560445 -1.153613 -1.570967 9 1 0 1.137995 -2.407011 0.122515 10 1 0 0.911081 -1.315687 2.327756 11 1 0 0.911149 1.315716 2.327723 12 1 0 1.138106 2.406973 0.122454 13 1 0 3.316806 -1.150745 0.070274 14 1 0 2.560472 1.153451 -1.571015 15 6 0 -1.352945 -1.142009 -0.218441 16 6 0 -0.003305 -0.774259 -0.792398 17 6 0 -0.003278 0.774252 -0.792410 18 6 0 -1.352906 1.142056 -0.218458 19 8 0 -2.096889 0.000038 0.091909 20 1 0 0.087732 -1.187509 -1.829172 21 1 0 0.087766 1.187482 -1.829192 22 8 0 -1.894239 2.210320 0.013060 23 8 0 -1.894308 -2.210253 0.013098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525892 0.000000 3 C 2.508226 1.534957 0.000000 4 C 2.839809 2.452259 1.503467 0.000000 5 C 2.452262 2.839804 2.393041 1.344077 0.000000 6 C 1.534958 2.508229 2.578894 2.393041 1.503466 7 H 1.119471 2.182853 3.264565 3.251355 2.734605 8 H 2.184755 1.119296 2.180779 3.430951 3.856464 9 H 3.493012 2.203525 1.118214 2.187721 3.355069 10 H 3.853829 3.291917 2.255214 1.093681 2.175534 11 H 3.291921 3.853822 3.445591 2.175534 1.093681 12 H 2.203525 3.493014 3.696641 3.355069 2.187721 13 H 2.182854 1.119471 2.173103 2.734590 3.251333 14 H 1.119296 2.184755 3.271914 3.856461 3.430953 15 C 4.267605 3.837608 2.523806 2.924720 3.409397 16 C 2.910047 2.470942 1.536730 2.458891 2.850872 17 C 2.470942 2.910062 2.520911 2.850869 2.458890 18 C 3.837614 4.267615 3.501424 3.409387 2.924723 19 O 4.655193 4.655193 3.491903 3.450605 3.450614 20 H 3.330865 2.733270 2.190834 3.442041 3.878119 21 H 2.733273 3.330893 3.305244 3.878121 3.442040 22 O 4.614033 5.294773 4.637895 4.332139 3.581326 23 O 5.294756 4.614015 3.179594 3.581317 4.332146 6 7 8 9 10 6 C 0.000000 7 H 2.173104 0.000000 8 H 3.271929 2.928332 0.000000 9 H 3.696641 4.172160 2.542096 0.000000 10 H 3.445592 4.119093 4.236356 2.470944 0.000000 11 H 2.255214 3.303187 4.900770 4.332793 2.631403 12 H 1.118214 2.515574 4.191479 4.813984 4.332793 13 H 3.264556 2.301365 1.807143 2.515582 3.303172 14 H 2.180779 1.807142 2.307064 4.191464 4.900770 15 C 3.501428 5.210234 4.140541 2.814474 3.411612 16 C 2.520908 3.933541 2.706084 2.192147 3.296150 17 C 1.536730 3.450953 3.300832 3.501432 3.865143 18 C 2.523817 4.678686 4.734310 4.349336 4.201112 19 O 3.491913 5.534706 5.078074 4.032282 3.972157 20 H 3.305234 4.416082 2.486389 2.529688 4.239620 21 H 2.190834 3.746484 3.414901 4.222857 4.921780 22 O 3.179614 5.318061 5.802534 5.525049 5.065607 23 O 4.637896 6.201208 4.844643 3.040648 3.745410 11 12 13 14 15 11 H 0.000000 12 H 2.470943 0.000000 13 H 4.119065 4.172147 0.000000 14 H 4.236361 2.542101 2.928343 0.000000 15 C 4.201129 4.349347 4.678676 4.734281 0.000000 16 C 3.865148 3.501430 3.450954 3.300797 1.512017 17 C 3.296148 2.192148 3.933547 2.706072 2.413109 18 C 3.411618 2.814494 5.210232 4.140539 2.284065 19 O 3.972174 4.032303 5.534697 5.078060 1.397870 20 H 4.921781 4.222847 3.746488 3.414847 2.161498 21 H 4.239616 2.529683 4.416104 2.486380 3.177530 22 O 3.745422 3.040684 6.201212 4.844658 3.403631 23 O 5.065622 5.525058 5.318039 5.802498 1.219767 16 17 18 19 20 16 C 0.000000 17 C 1.548511 0.000000 18 C 2.413109 1.512017 0.000000 19 O 2.400965 2.400966 1.397871 0.000000 20 H 1.119805 2.220735 3.177532 3.142195 0.000000 21 H 2.220735 1.119806 2.161496 3.142192 2.374991 22 O 3.623825 2.507351 1.219767 2.220953 4.343647 23 O 2.507348 3.623825 3.403632 2.220955 2.892826 21 22 23 21 H 0.000000 22 O 2.892825 0.000000 23 O 4.343646 4.420574 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): 1.3086445 0.8940605 0.6657014 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 473.9931269510 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000513 0.000000 0.000157 Rot= 1.000000 0.000000 -0.000165 0.000000 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) = -0.159853087304 A.U. after 12 cycles NFock= 11 Conv=0.31D-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 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=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.27D-05 Max=5.98D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.72D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.64D-06 Max=3.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.17D-07 Max=4.14D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.09D-08 Max=6.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.06D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.75D-09 Max=1.89D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070854 0.000013014 -0.000314676 2 6 -0.000070827 -0.000012693 -0.000314941 3 6 0.000207561 0.000009897 0.000366771 4 6 0.001072505 -0.000020225 0.000407821 5 6 0.001072220 0.000020166 0.000407777 6 6 0.000207266 -0.000009905 0.000366740 7 1 0.000006904 -0.000002506 -0.000070439 8 1 -0.000050645 0.000002878 -0.000017222 9 1 0.000016932 0.000002168 0.000031749 10 1 0.000151794 0.000017808 0.000007968 11 1 0.000151738 -0.000017789 0.000007995 12 1 0.000016877 -0.000002168 0.000031747 13 1 0.000006903 0.000002529 -0.000070523 14 1 -0.000050608 -0.000002807 -0.000017207 15 6 -0.000316881 0.000012858 -0.000030728 16 6 -0.000027911 0.000005587 0.000666402 17 6 -0.000027903 -0.000005912 0.000666202 18 6 -0.000316748 -0.000012997 -0.000030888 19 8 -0.000774142 0.000000016 -0.001312407 20 1 0.000006664 0.000010143 0.000050068 21 1 0.000006672 -0.000010196 0.000050050 22 8 -0.000608411 -0.000042580 -0.000441081 23 8 -0.000609106 0.000042715 -0.000441179 ------------------------------------------------------------------- Cartesian Forces: Max 0.001312407 RMS 0.000336562 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 = 0.000000024 at pt 35 Maximum DWI gradient std dev = 0.013320601 at pt 36 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 5.67538 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.452362 0.762969 -0.532272 2 6 0 2.452334 -0.763081 -0.532246 3 6 0 1.151014 -1.289543 0.090228 4 6 0 1.019116 -0.672012 1.454372 5 6 0 1.019146 0.672014 1.454355 6 6 0 1.151067 1.289504 0.090195 7 1 0 3.320145 1.150756 0.059066 8 1 0 2.551673 -1.153666 -1.576464 9 1 0 1.140886 -2.407049 0.127927 10 1 0 0.935997 -1.315576 2.334745 11 1 0 0.936056 1.315603 2.334712 12 1 0 1.140989 2.407011 0.127865 13 1 0 3.320097 -1.150879 0.059115 14 1 0 2.551706 1.153514 -1.576505 15 6 0 -1.356856 -1.142188 -0.218983 16 6 0 -0.003359 -0.774284 -0.782945 17 6 0 -0.003331 0.774272 -0.782960 18 6 0 -1.356815 1.142234 -0.219001 19 8 0 -2.105873 0.000039 0.078620 20 1 0 0.089286 -1.185728 -1.820811 21 1 0 0.089323 1.185693 -1.820834 22 8 0 -1.901030 2.210004 0.008059 23 8 0 -1.901106 -2.209936 0.008097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526050 0.000000 3 C 2.508749 1.535601 0.000000 4 C 2.839036 2.451338 1.503207 0.000000 5 C 2.451340 2.839033 2.392893 1.344026 0.000000 6 C 1.535602 2.508751 2.579046 2.392893 1.503207 7 H 1.119422 2.183006 3.265143 3.250246 2.733244 8 H 2.184877 1.119293 2.181323 3.430261 3.855854 9 H 3.493543 2.204167 1.118187 2.187381 3.354826 10 H 3.852208 3.290010 2.254943 1.093682 2.175434 11 H 3.290013 3.852203 3.445388 2.175433 1.093682 12 H 2.204167 3.493544 3.696759 3.354826 2.187381 13 H 2.183006 1.119422 2.173733 2.733234 3.250231 14 H 1.119293 2.184877 3.272379 3.855852 3.430262 15 C 4.270588 3.840806 2.531153 2.943879 3.425897 16 C 2.908015 2.468482 1.536391 2.462011 2.853560 17 C 2.468482 2.908024 2.520774 2.853557 2.462010 18 C 3.840809 4.270593 3.506903 3.425889 2.943879 19 O 4.661841 4.661841 3.502923 3.479929 3.479934 20 H 3.322933 2.724523 2.188633 3.443154 3.878473 21 H 2.724526 3.322951 3.302445 3.878474 3.443153 22 O 4.619296 5.299334 4.644195 4.350298 3.603417 23 O 5.299325 4.619286 3.188934 3.603417 4.350306 6 7 8 9 10 6 C 0.000000 7 H 2.173734 0.000000 8 H 3.272388 2.928458 0.000000 9 H 3.696759 4.172755 2.542879 0.000000 10 H 3.445388 4.116512 4.234877 2.470494 0.000000 11 H 2.254943 3.299942 4.899469 4.332435 2.631178 12 H 1.118187 2.516273 4.192038 4.814059 4.332435 13 H 3.265137 2.301635 1.807097 2.516278 3.299932 14 H 2.181323 1.807097 2.307179 4.192028 4.899469 15 C 3.506906 5.216248 4.137570 2.821158 3.436388 16 C 2.520772 3.931976 2.702183 2.192009 3.300814 17 C 1.536391 3.449093 3.297672 3.501392 3.869093 18 C 2.531159 4.685227 4.731822 4.353881 4.221307 19 O 3.502930 5.546729 5.075734 4.042023 4.009229 20 H 3.302438 4.408122 2.474688 2.528846 4.242927 21 H 2.188632 3.738109 3.405215 4.220337 4.923621 22 O 3.188944 5.327783 5.800996 5.530352 5.088408 23 O 4.644198 6.209533 4.842910 3.050726 3.776549 11 12 13 14 15 11 H 0.000000 12 H 2.470494 0.000000 13 H 4.116494 4.172746 0.000000 14 H 4.234881 2.542883 2.928464 0.000000 15 C 4.221320 4.353889 4.685221 4.731804 0.000000 16 C 3.869097 3.501391 3.449093 3.297650 1.511741 17 C 3.300813 2.192010 3.931980 2.702175 2.413072 18 C 3.436389 2.821171 5.216246 4.137569 2.284422 19 O 4.009239 4.042036 5.546723 5.075725 1.397954 20 H 4.923621 4.220330 3.738110 3.405179 2.158490 21 H 4.242923 2.528843 4.408138 2.474684 3.174333 22 O 3.776550 3.050746 6.209533 4.842920 3.403654 23 O 5.088423 5.530360 5.327772 5.800973 1.219778 16 17 18 19 20 16 C 0.000000 17 C 1.548556 0.000000 18 C 2.413072 1.511742 0.000000 19 O 2.400508 2.400508 1.397955 0.000000 20 H 1.120284 2.219755 3.174336 3.135699 0.000000 21 H 2.219755 1.120284 2.158488 3.135696 2.371421 22 O 3.623923 2.507648 1.219778 2.220560 4.340175 23 O 2.507646 3.623923 3.403655 2.220561 2.890600 21 22 23 21 H 0.000000 22 O 2.890600 0.000000 23 O 4.340172 4.419939 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): 1.3082412 0.8897795 0.6634903 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 473.7003252128 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000481 0.000000 0.000135 Rot= 1.000000 0.000000 -0.000171 0.000000 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) = -0.160025694288 A.U. after 12 cycles NFock= 11 Conv=0.28D-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 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=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.27D-05 Max=6.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.71D-05 Max=1.92D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.62D-06 Max=3.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.16D-07 Max=4.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.88D-08 Max=6.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.04D-08 Max=1.03D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.70D-09 Max=1.02D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059049 0.000012996 -0.000219232 2 6 -0.000059047 -0.000012813 -0.000219396 3 6 0.000152512 0.000011897 0.000259303 4 6 0.000716614 -0.000017593 0.000270625 5 6 0.000716481 0.000017556 0.000270615 6 6 0.000152344 -0.000011900 0.000259306 7 1 -0.000003192 -0.000003761 -0.000054869 8 1 -0.000037651 0.000004222 -0.000003488 9 1 0.000012473 0.000002311 0.000022361 10 1 0.000100086 0.000014589 -0.000001071 11 1 0.000100059 -0.000014579 -0.000001052 12 1 0.000012441 -0.000002310 0.000022363 13 1 -0.000003208 0.000003778 -0.000054928 14 1 -0.000037627 -0.000004175 -0.000003491 15 6 -0.000221080 0.000009414 -0.000009911 16 6 -0.000024399 0.000004751 0.000464385 17 6 -0.000024384 -0.000004934 0.000464280 18 6 -0.000220981 -0.000009507 -0.000010006 19 8 -0.000447158 0.000000005 -0.000841084 20 1 0.000003610 0.000006766 0.000035180 21 1 0.000003617 -0.000006796 0.000035173 22 8 -0.000416044 -0.000041096 -0.000342520 23 8 -0.000416416 0.000041180 -0.000342545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000841084 RMS 0.000225687 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 = 0.000000036 at pt 47 Maximum DWI gradient std dev = 0.018345368 at pt 145 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 5.93418 # 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 2.451172 0.763047 -0.537098 2 6 0 2.451144 -0.763155 -0.537075 3 6 0 1.153901 -1.289621 0.095393 4 6 0 1.034370 -0.671987 1.460356 5 6 0 1.034398 0.671988 1.460339 6 6 0 1.153952 1.289582 0.095360 7 1 0 3.323378 1.150902 0.047541 8 1 0 2.542483 -1.153703 -1.582035 9 1 0 1.143881 -2.407087 0.133491 10 1 0 0.960798 -1.315466 2.341651 11 1 0 0.960853 1.315492 2.341617 12 1 0 1.143978 2.407049 0.133429 13 1 0 3.323333 -1.151024 0.047581 14 1 0 2.542520 1.153560 -1.582071 15 6 0 -1.360701 -1.142367 -0.219351 16 6 0 -0.003416 -0.774310 -0.773292 17 6 0 -0.003388 0.774295 -0.773309 18 6 0 -1.360659 1.142412 -0.219372 19 8 0 -2.114161 0.000039 0.066484 20 1 0 0.090792 -1.183936 -1.812259 21 1 0 0.090830 1.183895 -1.812285 22 8 0 -1.908143 2.209684 0.002174 23 8 0 -1.908224 -2.209616 0.002212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526202 0.000000 3 C 2.509264 1.536237 0.000000 4 C 2.838393 2.450569 1.502958 0.000000 5 C 2.450570 2.838391 2.392753 1.343975 0.000000 6 C 1.536237 2.509265 2.579203 2.392753 1.502958 7 H 1.119365 2.183158 3.265743 3.249389 2.732176 8 H 2.184986 1.119291 2.181834 3.429664 3.855322 9 H 3.494059 2.204792 1.118160 2.187038 3.354581 10 H 3.850795 3.288349 2.254690 1.093690 2.175339 11 H 3.288350 3.850793 3.445200 2.175339 1.093690 12 H 2.204792 3.494060 3.696879 3.354581 2.187038 13 H 2.183159 1.119365 2.174381 2.732171 3.249382 14 H 1.119291 2.184986 3.272810 3.855321 3.429665 15 C 4.273400 3.843816 2.538498 2.962945 3.442345 16 C 2.905901 2.465925 1.536080 2.465087 2.856211 17 C 2.465926 2.905906 2.520657 2.856209 2.465086 18 C 3.843817 4.273402 3.512389 3.442339 2.962942 19 O 4.667843 4.667843 3.513444 3.508240 3.508243 20 H 3.314842 2.715587 2.186437 3.444189 3.878755 21 H 2.715590 3.314853 3.299642 3.878756 3.444189 22 O 4.624630 5.303956 4.650800 4.369063 3.626197 23 O 5.303953 4.624627 3.198700 3.626202 4.369073 6 7 8 9 10 6 C 0.000000 7 H 2.174381 0.000000 8 H 3.272815 2.928570 0.000000 9 H 3.696879 4.173353 2.543636 0.000000 10 H 3.445200 4.114327 4.233580 2.470046 0.000000 11 H 2.254690 3.297181 4.898319 4.332079 2.630957 12 H 1.118160 2.516957 4.192564 4.814136 4.332079 13 H 3.265739 2.301926 1.807037 2.516959 3.297176 14 H 2.181834 1.807037 2.307264 4.192559 4.898318 15 C 3.512392 5.222156 4.134233 2.827888 3.460933 16 C 2.520656 3.930365 2.698074 2.191918 3.305363 17 C 1.536080 3.447173 3.294340 3.501386 3.872948 18 C 2.538500 4.691644 4.729008 4.358460 4.241363 19 O 3.513448 5.558028 5.072777 4.051368 4.045035 20 H 3.299638 4.399993 2.462663 2.528050 4.246078 21 H 2.186437 3.729532 3.395289 4.217833 4.925325 22 O 3.198702 5.337780 5.799152 5.535944 5.111815 23 O 4.650804 6.218102 4.840825 3.061303 3.808381 11 12 13 14 15 11 H 0.000000 12 H 2.470046 0.000000 13 H 4.114318 4.173349 0.000000 14 H 4.233582 2.543638 2.928573 0.000000 15 C 4.241372 4.358466 4.691642 4.728999 0.000000 16 C 3.872950 3.501386 3.447173 3.294328 1.511470 17 C 3.305362 2.191918 3.930367 2.698071 2.413040 18 C 3.460930 2.827894 5.222154 4.134233 2.284778 19 O 4.045041 4.051376 5.558025 5.072773 1.398032 20 H 4.925325 4.217829 3.729532 3.395269 2.155439 21 H 4.246076 2.528048 4.400003 2.462662 3.171100 22 O 3.808374 3.061310 6.218099 4.840830 3.403676 23 O 5.111829 5.535950 5.337777 5.799140 1.219791 16 17 18 19 20 16 C 0.000000 17 C 1.548605 0.000000 18 C 2.413040 1.511470 0.000000 19 O 2.400018 2.400018 1.398032 0.000000 20 H 1.120768 2.218774 3.171103 3.129423 0.000000 21 H 2.218774 1.120768 2.155438 3.129421 2.367832 22 O 3.624025 2.507949 1.219791 2.220160 4.336423 23 O 2.507948 3.624025 3.403677 2.220161 2.887973 21 22 23 21 H 0.000000 22 O 2.887974 0.000000 23 O 4.336419 4.419300 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): 1.3078305 0.8855328 0.6612927 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 473.4118302431 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000471 0.000000 0.000132 Rot= 1.000000 0.000000 -0.000173 0.000000 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) = -0.160130898807 A.U. after 11 cycles NFock= 10 Conv=0.93D-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 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=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.27D-05 Max=6.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.71D-05 Max=1.91D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=3.24D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.15D-07 Max=4.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.72D-08 Max=6.85D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.02D-08 Max=1.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.69D-09 Max=1.03D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037226 0.000011786 -0.000109981 2 6 -0.000037226 -0.000011721 -0.000110053 3 6 0.000089746 0.000014326 0.000145239 4 6 0.000376409 -0.000017695 0.000132541 5 6 0.000376371 0.000017661 0.000132548 6 6 0.000089672 -0.000014334 0.000145262 7 1 -0.000011022 -0.000004370 -0.000034069 8 1 -0.000020960 0.000004601 0.000008619 9 1 0.000006996 0.000002475 0.000012032 10 1 0.000053023 0.000013844 -0.000014062 11 1 0.000053015 -0.000013839 -0.000014048 12 1 0.000006984 -0.000002475 0.000012035 13 1 -0.000011044 0.000004382 -0.000034101 14 1 -0.000020950 -0.000004578 0.000008604 15 6 -0.000132678 0.000000418 0.000005567 16 6 -0.000024595 0.000003983 0.000253542 17 6 -0.000024587 -0.000004049 0.000253508 18 6 -0.000132610 -0.000000455 0.000005531 19 8 -0.000167367 0.000000002 -0.000397925 20 1 0.000000257 0.000003400 0.000019500 21 1 0.000000259 -0.000003410 0.000019500 22 8 -0.000216179 -0.000039640 -0.000219907 23 8 -0.000216285 0.000039687 -0.000219881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397925 RMS 0.000118020 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 = 0.000000025 at pt 81 Maximum DWI gradient std dev = 0.032095077 at pt 195 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25875 NET REACTION COORDINATE UP TO THIS POINT = 6.19293 # 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 2.449919 0.763122 -0.541877 2 6 0 2.449891 -0.763227 -0.541857 3 6 0 1.156822 -1.289698 0.100595 4 6 0 1.049689 -0.671965 1.466284 5 6 0 1.049715 0.671963 1.466267 6 6 0 1.156871 1.289659 0.100564 7 1 0 3.326500 1.151043 0.036028 8 1 0 2.533229 -1.153743 -1.587494 9 1 0 1.146933 -2.407124 0.139075 10 1 0 0.985647 -1.315360 2.348394 11 1 0 0.985699 1.315381 2.348362 12 1 0 1.147025 2.407086 0.139017 13 1 0 3.326456 -1.151165 0.036060 14 1 0 2.533270 1.153608 -1.587524 15 6 0 -1.364446 -1.142544 -0.219339 16 6 0 -0.003530 -0.774331 -0.763500 17 6 0 -0.003502 0.774314 -0.763517 18 6 0 -1.364404 1.142588 -0.219361 19 8 0 -2.121139 0.000039 0.057396 20 1 0 0.092089 -1.182159 -1.803565 21 1 0 0.092130 1.182116 -1.803591 22 8 0 -1.915954 2.209396 -0.005659 23 8 0 -1.916037 -2.209327 -0.005617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526349 0.000000 3 C 2.509770 1.536862 0.000000 4 C 2.837751 2.449801 1.502723 0.000000 5 C 2.449801 2.837750 2.392624 1.343928 0.000000 6 C 1.536862 2.509770 2.579357 2.392624 1.502723 7 H 1.119307 2.183305 3.266326 3.248516 2.731090 8 H 2.185093 1.119288 2.182344 3.429076 3.854799 9 H 3.494557 2.205395 1.118132 2.186713 3.354350 10 H 3.849395 3.286702 2.254453 1.093699 2.175248 11 H 3.286702 3.849394 3.445023 2.175248 1.093699 12 H 2.205395 3.494557 3.696997 3.354350 2.186713 13 H 2.183305 1.119307 2.175010 2.731088 3.248513 14 H 1.119288 2.185093 3.273241 3.854799 3.429076 15 C 4.276094 3.846696 2.545743 2.981747 3.458595 16 C 2.903841 2.463438 1.535800 2.468133 2.858837 17 C 2.463438 2.903843 2.520553 2.858836 2.468133 18 C 3.846696 4.276094 3.517808 3.458590 2.981745 19 O 4.672901 4.672900 3.522828 3.534219 3.534221 20 H 3.306863 2.706777 2.184273 3.445171 3.878997 21 H 2.706779 3.306868 3.296872 3.878998 3.445171 22 O 4.630344 5.308917 4.657994 4.389066 3.650406 23 O 5.308917 4.630344 3.209277 3.650412 4.389073 6 7 8 9 10 6 C 0.000000 7 H 2.175010 0.000000 8 H 3.273242 2.928676 0.000000 9 H 3.696997 4.173929 2.544371 0.000000 10 H 3.445023 4.112149 4.232298 2.469626 0.000000 11 H 2.254453 3.294427 4.897182 4.331742 2.630741 12 H 1.118132 2.517610 4.193078 4.814210 4.331742 13 H 3.266325 2.302208 1.806970 2.517611 3.294425 14 H 2.182344 1.806970 2.307352 4.193076 4.897182 15 C 3.517810 5.227880 4.130841 2.834546 3.485120 16 C 2.520553 3.928792 2.694080 2.191854 3.309844 17 C 1.535800 3.445302 3.291101 3.501389 3.876744 18 C 2.545743 4.697858 4.726147 4.362998 4.261176 19 O 3.522830 5.567947 5.069519 4.059730 4.078121 20 H 3.296870 4.391964 2.450849 2.527269 4.249112 21 H 2.184273 3.721064 3.385544 4.215354 4.926941 22 O 3.209276 5.348380 5.797253 5.542065 5.136610 23 O 4.657997 6.227199 4.838653 3.072759 3.841916 11 12 13 14 15 11 H 0.000000 12 H 2.469626 0.000000 13 H 4.112145 4.173927 0.000000 14 H 4.232298 2.544371 2.928677 0.000000 15 C 4.261181 4.363001 4.697858 4.726144 0.000000 16 C 3.876745 3.501389 3.445302 3.291097 1.511220 17 C 3.309843 2.191854 3.928793 2.694079 2.413015 18 C 3.485117 2.834548 5.227878 4.130841 2.285132 19 O 4.078123 4.059733 5.567946 5.069518 1.398092 20 H 4.926941 4.215352 3.721063 3.385535 2.152403 21 H 4.249111 2.527268 4.391968 2.450850 3.167888 22 O 3.841909 3.072760 6.227196 4.838655 3.403722 23 O 5.136619 5.542069 5.348381 5.797249 1.219818 16 17 18 19 20 16 C 0.000000 17 C 1.548645 0.000000 18 C 2.413015 1.511220 0.000000 19 O 2.399539 2.399539 1.398092 0.000000 20 H 1.121251 2.217798 3.167890 3.123964 0.000000 21 H 2.217798 1.121251 2.152403 3.123962 2.364276 22 O 3.624129 2.508243 1.219818 2.219760 4.332130 23 O 2.508243 3.624129 3.403722 2.219760 2.884486 21 22 23 21 H 0.000000 22 O 2.884487 0.000000 23 O 4.332128 4.418723 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): 1.3074252 0.8813078 0.6590907 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 473.1273639788 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000465 0.000000 0.000135 Rot= 1.000000 0.000000 -0.000173 0.000000 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) = -0.160170353463 A.U. after 11 cycles NFock= 10 Conv=0.93D-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 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=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.27D-05 Max=6.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.71D-05 Max=1.90D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.57D-06 Max=3.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.12D-07 Max=4.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.61D-08 Max=6.83D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.00D-08 Max=9.95D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.67D-09 Max=1.03D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011862 0.000010066 -0.000003348 2 6 -0.000011861 -0.000010068 -0.000003361 3 6 0.000026584 0.000016585 0.000031945 4 6 0.000042554 -0.000018075 -0.000000252 5 6 0.000042543 0.000018050 -0.000000246 6 6 0.000026568 -0.000016591 0.000031967 7 1 -0.000017202 -0.000004646 -0.000012664 8 1 -0.000003919 0.000004652 0.000019013 9 1 0.000001398 0.000002586 0.000001780 10 1 0.000007231 0.000013506 -0.000026884 11 1 0.000007229 -0.000013503 -0.000026873 12 1 0.000001397 -0.000002587 0.000001786 13 1 -0.000017221 0.000004654 -0.000012679 14 1 -0.000003915 -0.000004643 0.000018999 15 6 -0.000051429 -0.000030848 0.000013857 16 6 -0.000020663 0.000000733 0.000041510 17 6 -0.000020666 -0.000000729 0.000041507 18 6 -0.000051426 0.000030856 0.000013834 19 8 0.000043958 -0.000000003 -0.000039300 20 1 -0.000002308 0.000000162 0.000003592 21 1 -0.000002307 -0.000000163 0.000003594 22 8 0.000007658 -0.000056318 -0.000048902 23 8 0.000007658 0.000056324 -0.000048876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056324 RMS 0.000023807 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 = 0.000000018 at pt 226 Maximum DWI gradient std dev = 0.124451795 at pt 410 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 6.45059 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000299 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 2.483152 0.761358 -0.527147 2 6 0 2.483107 -0.761484 -0.527098 3 6 0 1.397927 -1.361215 0.298845 4 6 0 0.929033 -0.703362 1.421562 5 6 0 0.929136 0.703393 1.421581 6 6 0 1.398125 1.361211 0.298897 7 1 0 3.460733 1.128208 -0.103983 8 1 0 2.430329 -1.145089 -1.580408 9 1 0 1.238483 -2.445554 0.181787 10 1 0 0.419341 -1.251635 2.228699 11 1 0 0.419527 1.251714 2.228739 12 1 0 1.238736 2.445551 0.181802 13 1 0 3.460607 -1.128365 -0.103772 14 1 0 2.430256 1.144890 -1.580475 15 6 0 -1.386161 -1.139595 -0.254354 16 6 0 -0.207375 -0.697840 -1.049795 17 6 0 -0.207383 0.697835 -1.049829 18 6 0 -1.386137 1.139630 -0.254394 19 8 0 -2.073680 0.000027 0.208523 20 1 0 0.239255 -1.355184 -1.800228 21 1 0 0.239306 1.355174 -1.800225 22 8 0 -1.867174 2.219845 0.046564 23 8 0 -1.867214 -2.219801 0.046613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522841 0.000000 3 C 2.522953 1.489791 0.000000 4 C 2.891048 2.493150 1.383157 0.000000 5 C 2.493164 2.891027 2.396436 1.406755 0.000000 6 C 1.489784 2.522952 2.722427 2.396432 1.383147 7 H 1.126637 2.169266 3.258016 3.477274 2.986100 8 H 2.178689 1.122230 2.155030 3.385385 3.831762 9 H 3.512275 2.210815 1.102232 2.160563 3.398331 10 H 3.988251 3.477613 2.166558 1.100845 2.175653 11 H 3.477629 3.988228 3.392514 2.175650 1.100845 12 H 2.210811 3.512274 3.811890 3.398319 2.160560 13 H 2.169266 1.126638 2.114466 2.985990 3.477122 14 H 1.122228 2.178682 3.298198 3.831700 3.385354 15 C 4.319678 3.897254 2.847155 2.891214 3.400877 16 C 3.105054 2.741525 2.199066 2.720121 3.059872 17 C 2.741571 3.105092 2.938644 3.059831 2.720216 18 C 3.897292 4.319682 3.783029 3.400802 2.891312 19 O 4.678200 4.678178 3.730039 3.313986 3.314082 20 H 3.336999 2.647303 2.397638 3.358660 3.885065 21 H 2.647299 3.337025 3.623157 3.884997 3.358678 22 O 4.624032 5.304937 4.852682 4.272533 3.465495 23 O 5.304922 4.623974 3.385549 3.465411 4.272608 6 7 8 9 10 6 C 0.000000 7 H 2.114463 0.000000 8 H 3.298298 2.899904 0.000000 9 H 3.811911 4.218037 2.493399 0.000000 10 H 3.392510 4.511665 4.308679 2.507246 0.000000 11 H 2.166549 3.834811 4.929258 4.304705 2.503349 12 H 1.102228 2.598910 4.173484 4.891105 4.304693 13 H 3.257908 2.256573 1.800612 2.598916 3.834698 14 H 2.155024 1.800609 2.289979 4.173389 4.929190 15 C 3.783169 5.353309 4.040302 2.963866 3.072124 16 C 2.938757 4.205239 2.727465 2.581047 3.383487 17 C 2.199269 3.812469 3.261197 3.672642 3.865483 18 C 2.847339 4.849217 4.641515 4.464574 3.891484 19 O 3.730204 5.656870 4.979725 4.117281 3.444259 20 H 3.623273 4.407086 2.212073 2.473004 4.034279 21 H 2.397750 3.647786 3.331698 4.401393 4.802093 22 O 3.385720 5.440673 5.695467 5.606188 4.694789 23 O 4.852807 6.294352 4.719225 3.116824 3.305628 11 12 13 14 15 11 H 0.000000 12 H 2.507249 0.000000 13 H 4.511490 4.217954 0.000000 14 H 4.308660 2.493403 2.899993 0.000000 15 C 3.891609 4.464704 4.849119 4.641390 0.000000 16 C 3.865560 3.672734 3.812401 3.261038 1.489097 17 C 3.383608 2.581218 4.205256 2.727376 2.323456 18 C 3.072284 2.964060 5.353261 4.040219 2.279225 19 O 3.444427 4.117451 5.656777 4.979625 1.409141 20 H 4.802186 4.401476 3.647810 3.331538 2.253481 21 H 4.034319 2.473097 4.407118 2.211960 3.354956 22 O 3.305778 3.117035 6.294311 4.719182 3.407017 23 O 4.694920 5.606310 5.440545 5.695333 1.220180 16 17 18 19 20 16 C 0.000000 17 C 1.395675 0.000000 18 C 2.323454 1.489081 0.000000 19 O 2.356582 2.356576 1.409149 0.000000 20 H 1.093037 2.231025 3.354936 3.349828 0.000000 21 H 2.231039 1.093032 2.253468 3.349836 2.710358 22 O 3.531264 2.504695 1.220179 2.235279 4.541863 23 O 2.504704 3.531264 3.407024 2.235280 2.931825 21 22 23 21 H 0.000000 22 O 2.931816 0.000000 23 O 4.541882 4.439647 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): 1.2556688 0.8559664 0.6498518 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 468.4198665088 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= -0.005952 0.000000 -0.004591 Rot= 0.999999 0.000000 0.001512 0.000000 Ang= 0.17 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) = -0.522428482337E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-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=9.71D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.07D-04 Max=6.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.12D-04 Max=1.88D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.58D-05 Max=3.59D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.62D-06 Max=7.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.24D-06 Max=2.00D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.47D-07 Max=3.24D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 36 RMS=5.31D-08 Max=7.89D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.28D-08 Max=1.87D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.10D-09 Max=4.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000176878 0.000002376 0.000149427 2 6 -0.000178451 -0.000003836 0.000148536 3 6 0.006276294 -0.002246024 0.005914054 4 6 0.000295295 -0.001949832 -0.000945848 5 6 0.000293804 0.001949117 -0.000945149 6 6 0.006264177 0.002241451 0.005902563 7 1 0.000111701 -0.000075212 -0.000226878 8 1 -0.000208963 -0.000025743 0.000049359 9 1 0.000232841 -0.000035559 0.000138170 10 1 -0.000409656 0.000146028 -0.000277592 11 1 -0.000409854 -0.000145837 -0.000277614 12 1 0.000234320 0.000037056 0.000139206 13 1 0.000111207 0.000075164 -0.000227176 14 1 -0.000208546 0.000027338 0.000047936 15 6 -0.000863501 -0.000019217 0.000130311 16 6 -0.005581572 0.001762196 -0.006388895 17 6 -0.005571525 -0.001759735 -0.006381960 18 6 -0.000865156 0.000018950 0.000133106 19 8 -0.000595129 0.000000598 0.001057667 20 1 0.000384496 0.000032878 0.000815223 21 1 0.000384887 -0.000033454 0.000815535 22 8 0.000239641 0.000124375 0.000115077 23 8 0.000240567 -0.000123078 0.000114941 ------------------------------------------------------------------- Cartesian Forces: Max 0.006388895 RMS 0.002166443 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 = 0.000011903 at pt 1 Maximum DWI gradient std dev = 0.031338526 at pt 28 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 0.25881 # 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 2.482915 0.761321 -0.526846 2 6 0 2.482869 -0.761448 -0.526798 3 6 0 1.411017 -1.365619 0.311761 4 6 0 0.929837 -0.707626 1.419117 5 6 0 0.929937 0.707655 1.419133 6 6 0 1.411192 1.365607 0.311791 7 1 0 3.464122 1.126650 -0.109685 8 1 0 2.425084 -1.145563 -1.579505 9 1 0 1.244741 -2.447671 0.185463 10 1 0 0.408277 -1.249057 2.223299 11 1 0 0.408461 1.249138 2.223335 12 1 0 1.245010 2.447671 0.185487 13 1 0 3.464002 -1.126810 -0.109489 14 1 0 2.425027 1.145374 -1.579572 15 6 0 -1.387965 -1.139516 -0.254343 16 6 0 -0.219563 -0.692781 -1.062666 17 6 0 -0.219554 0.692781 -1.062684 18 6 0 -1.387942 1.139551 -0.254376 19 8 0 -2.074615 0.000028 0.210291 20 1 0 0.252322 -1.360577 -1.787160 21 1 0 0.252380 1.360565 -1.787152 22 8 0 -1.866856 2.220149 0.046834 23 8 0 -1.866895 -2.220103 0.046884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522769 0.000000 3 C 2.525094 1.488983 0.000000 4 C 2.890783 2.490259 1.375037 0.000000 5 C 2.490273 2.890763 2.399204 1.415281 0.000000 6 C 1.488981 2.525091 2.731226 2.399201 1.375032 7 H 1.127057 2.168353 3.256419 3.482012 2.989137 8 H 2.178908 1.122086 2.157231 3.379243 3.829062 9 H 3.512562 2.209893 1.102014 2.156113 3.402518 10 H 3.988613 3.479184 2.161724 1.100855 2.178883 11 H 3.479198 3.988591 3.390604 2.178882 1.100855 12 H 2.209887 3.512561 3.818990 3.402509 2.156109 13 H 2.168353 1.127057 2.109320 2.989037 3.481873 14 H 1.122087 2.178910 3.303096 3.829012 3.379220 15 C 4.321013 3.898785 2.864594 2.891228 3.403709 16 C 3.115270 2.755904 2.236191 2.735066 3.072767 17 C 2.755932 3.115292 2.963928 3.072714 2.735136 18 C 3.898824 4.321017 3.798757 3.403636 2.891319 19 O 4.679104 4.679082 3.744985 3.314930 3.315021 20 H 3.326618 2.631123 2.397513 3.341494 3.875185 21 H 2.631112 3.326636 3.630420 3.875115 3.341503 22 O 4.623613 5.304628 4.865426 4.275103 3.463075 23 O 5.304611 4.623552 3.397795 3.462992 4.275172 6 7 8 9 10 6 C 0.000000 7 H 2.109328 0.000000 8 H 3.303173 2.898780 0.000000 9 H 3.818999 4.217646 2.490745 0.000000 10 H 3.390599 4.519401 4.305756 2.507812 0.000000 11 H 2.161720 3.846434 4.925744 4.303334 2.498195 12 H 1.102013 2.599362 4.173619 4.895342 4.303323 13 H 3.256324 2.253460 1.800181 2.599383 3.846336 14 H 2.157224 1.800177 2.290937 4.173535 4.925688 15 C 3.798872 5.357163 4.036761 2.972514 3.062221 16 C 2.964027 4.217587 2.732452 2.604160 3.391341 17 C 2.236339 3.829611 3.262012 3.682997 3.868151 18 C 2.864751 4.854239 4.638629 4.471313 3.882103 19 O 3.745125 5.661208 4.976247 4.124314 3.431787 20 H 3.630517 4.394984 2.193227 2.461282 4.015039 21 H 2.397589 3.630964 3.323316 4.402119 4.787290 22 O 3.397947 5.444223 5.691550 5.611576 4.684935 23 O 4.865526 6.296429 4.713901 3.123022 3.294863 11 12 13 14 15 11 H 0.000000 12 H 2.507812 0.000000 13 H 4.519240 4.217564 0.000000 14 H 4.305741 2.490753 2.898867 0.000000 15 C 3.882229 4.471456 4.854146 4.638520 0.000000 16 C 3.868238 3.683110 3.829567 3.261880 1.489336 17 C 3.391439 2.604327 4.217591 2.732366 2.318601 18 C 3.062372 2.972725 5.357121 4.036696 2.279067 19 O 3.431951 4.124498 5.661122 4.976164 1.409231 20 H 4.787386 4.402217 3.630994 3.323181 2.255867 21 H 4.015070 2.461386 4.395008 2.193124 3.360155 22 O 3.295009 3.123252 6.296397 4.713873 3.406962 23 O 4.685063 5.611708 5.444098 5.691431 1.219746 16 17 18 19 20 16 C 0.000000 17 C 1.385562 0.000000 18 C 2.318595 1.489328 0.000000 19 O 2.354065 2.354066 1.409237 0.000000 20 H 1.092483 2.227961 3.360138 3.354950 0.000000 21 H 2.227967 1.092479 2.255861 3.354959 2.721141 22 O 3.525581 2.505491 1.219745 2.235804 4.547092 23 O 2.505497 3.525587 3.406967 2.235806 2.931482 21 22 23 21 H 0.000000 22 O 2.931476 0.000000 23 O 4.547108 4.440251 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): 1.2530547 0.8534860 0.6485650 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 468.1611294994 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000126 0.000000 0.000118 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) = -0.540860450512E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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=9.86D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.39D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.00D-04 Max=6.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.77D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.32D-05 Max=3.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.70D-06 Max=5.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.01D-06 Max=1.59D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.99D-07 Max=2.58D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 32 RMS=3.76D-08 Max=4.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=8.22D-09 Max=1.05D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.98D-09 Max=3.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041806 0.000009199 0.000354006 2 6 -0.000041078 -0.000009617 0.000353657 3 6 0.010123219 -0.003588638 0.009271262 4 6 0.000377547 -0.002570630 -0.001319636 5 6 0.000376164 0.002570113 -0.001321675 6 6 0.010115611 0.003584743 0.009263847 7 1 0.000230677 -0.000117890 -0.000418134 8 1 -0.000374245 -0.000030738 0.000081138 9 1 0.000491640 -0.000150465 0.000303942 10 1 -0.000670891 0.000197069 -0.000391908 11 1 -0.000670936 -0.000196885 -0.000392024 12 1 0.000491620 0.000150568 0.000303813 13 1 0.000231055 0.000117899 -0.000418865 14 1 -0.000373658 0.000030816 0.000081166 15 6 -0.001592643 0.000074610 -0.000111305 16 6 -0.009031920 0.002643333 -0.010081272 17 6 -0.009027140 -0.002641372 -0.010075540 18 6 -0.001592198 -0.000074007 -0.000108507 19 8 -0.000986651 0.000000530 0.001961987 20 1 0.000615332 -0.000104997 0.001016417 21 1 0.000615421 0.000105239 0.001016450 22 8 0.000366971 0.000314941 0.000315617 23 8 0.000367909 -0.000313820 0.000315565 ------------------------------------------------------------------- Cartesian Forces: Max 0.010123219 RMS 0.003438795 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 = 0.000012857 at pt 19 Maximum DWI gradient std dev = 0.023162582 at pt 25 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 0.51753 # 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 2.483059 0.761314 -0.526318 2 6 0 2.483014 -0.761441 -0.526270 3 6 0 1.424474 -1.370249 0.324299 4 6 0 0.930392 -0.711154 1.417209 5 6 0 0.930491 0.711183 1.417223 6 6 0 1.424641 1.370232 0.324321 7 1 0 3.468461 1.124946 -0.116679 8 1 0 2.418896 -1.145899 -1.578403 9 1 0 1.253583 -2.450580 0.191086 10 1 0 0.397308 -1.246522 2.217902 11 1 0 0.397491 1.246606 2.217937 12 1 0 1.253852 2.450579 0.191108 13 1 0 3.468347 -1.125105 -0.116493 14 1 0 2.418848 1.145711 -1.578468 15 6 0 -1.390276 -1.139368 -0.254740 16 6 0 -0.231822 -0.688780 -1.075878 17 6 0 -0.231808 0.688782 -1.075890 18 6 0 -1.390252 1.139403 -0.254770 19 8 0 -2.075602 0.000028 0.212403 20 1 0 0.263411 -1.365482 -1.775365 21 1 0 0.263469 1.365472 -1.775355 22 8 0 -1.866501 2.220519 0.047232 23 8 0 -1.866539 -2.220472 0.047282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522755 0.000000 3 C 2.527392 1.488160 0.000000 4 C 2.890715 2.488026 1.368566 0.000000 5 C 2.488038 2.890695 2.402262 1.422337 0.000000 6 C 1.488159 2.527388 2.740480 2.402260 1.368563 7 H 1.127408 2.167332 3.255509 3.487960 2.994219 8 H 2.179096 1.122008 2.158584 3.373179 3.825948 9 H 3.513196 2.208912 1.101847 2.152541 3.406545 10 H 3.989048 3.480798 2.157803 1.100867 2.181279 11 H 3.480810 3.989026 3.389467 2.181278 1.100867 12 H 2.208906 3.513196 3.826953 3.406538 2.152538 13 H 2.167332 1.127409 2.105186 2.994129 3.487830 14 H 1.122009 2.179098 3.307470 3.825902 3.373157 15 C 4.323086 3.901145 2.882952 2.892107 3.406751 16 C 3.126559 2.770864 2.273371 2.750768 3.086490 17 C 2.770884 3.126578 2.990553 3.086434 2.750828 18 C 3.901183 4.323091 3.815279 3.406679 2.892193 19 O 4.680455 4.680433 3.760414 3.315620 3.315709 20 H 3.318165 2.617583 2.399308 3.326490 3.866542 21 H 2.617572 3.318185 3.638770 3.866474 3.326494 22 O 4.623517 5.304646 4.878616 4.277166 3.460944 23 O 5.304627 4.623456 3.410335 3.460862 4.277232 6 7 8 9 10 6 C 0.000000 7 H 2.105195 0.000000 8 H 3.307539 2.897406 0.000000 9 H 3.826959 4.217202 2.488220 0.000000 10 H 3.389463 4.528367 4.302195 2.508176 0.000000 11 H 2.157800 3.859545 4.921621 4.302348 2.493127 12 H 1.101846 2.599333 4.174104 4.901159 4.302338 13 H 3.255420 2.250051 1.799711 2.599360 3.859459 14 H 2.158579 1.799708 2.291610 4.174024 4.921568 15 C 3.815384 5.362229 4.032607 2.984632 3.053015 16 C 2.990645 4.231048 2.736384 2.629746 3.399393 17 C 2.273497 3.847378 3.262638 3.696919 3.871725 18 C 2.883098 4.860697 4.635108 4.480695 3.873256 19 O 3.760543 5.666602 4.971987 4.133933 3.419239 20 H 3.638855 4.384726 2.175576 2.454548 3.997282 21 H 2.399371 3.616772 3.315364 4.405617 4.773523 22 O 3.410481 5.448758 5.686834 5.619144 4.675148 23 O 4.878706 6.299280 4.707708 3.131899 3.284079 11 12 13 14 15 11 H 0.000000 12 H 2.508174 0.000000 13 H 4.528215 4.217123 0.000000 14 H 4.302180 2.488231 2.897487 0.000000 15 C 3.873385 4.480837 4.860611 4.635004 0.000000 16 C 3.871817 3.697033 3.847344 3.262515 1.489735 17 C 3.399482 2.629904 4.231050 2.736301 2.314836 18 C 3.053161 2.984840 5.362192 4.032550 2.278771 19 O 3.419402 4.134116 5.666522 4.971910 1.409297 20 H 4.773619 4.405713 3.616802 3.315233 2.257899 21 H 3.997307 2.454646 4.384751 2.175481 3.364723 22 O 3.284224 3.132128 6.299255 4.707688 3.406877 23 O 4.675276 5.619273 5.448639 5.686720 1.219356 16 17 18 19 20 16 C 0.000000 17 C 1.377562 0.000000 18 C 2.314829 1.489728 0.000000 19 O 2.352371 2.352373 1.409301 0.000000 20 H 1.092000 2.225872 3.364708 3.359586 0.000000 21 H 2.225877 1.091997 2.257892 3.359593 2.730954 22 O 3.521018 2.505961 1.219356 2.236422 4.551679 23 O 2.505966 3.521025 3.406882 2.236424 2.930824 21 22 23 21 H 0.000000 22 O 2.930818 0.000000 23 O 4.551695 4.440991 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): 1.2501025 0.8507279 0.6471434 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 467.8570905126 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000141 0.000000 0.000113 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.565009292028E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-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 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=9.87D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.23D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.94D-04 Max=6.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.04D-04 Max=1.63D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.12D-05 Max=3.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.98D-06 Max=4.69D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.12D-07 Max=1.14D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.67D-07 Max=1.87D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=2.96D-08 Max=2.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=7.36D-09 Max=1.01D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.87D-09 Max=2.81D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000348232 0.000027214 0.000609678 2 6 0.000349107 -0.000027782 0.000609280 3 6 0.011928175 -0.004201665 0.010491760 4 6 0.000265382 -0.002438266 -0.001188761 5 6 0.000263918 0.002437829 -0.001190688 6 6 0.011921498 0.004198130 0.010485013 7 1 0.000338066 -0.000140820 -0.000578830 8 1 -0.000498176 -0.000018817 0.000107782 9 1 0.000771304 -0.000249466 0.000504208 10 1 -0.000766618 0.000207109 -0.000432384 11 1 -0.000766683 -0.000206922 -0.000432507 12 1 0.000771230 0.000249355 0.000504030 13 1 0.000338476 0.000140808 -0.000579505 14 1 -0.000497662 0.000018883 0.000107842 15 6 -0.002296975 0.000169923 -0.000577805 16 6 -0.010518137 0.002392293 -0.011792943 17 6 -0.010514368 -0.002390444 -0.011788223 18 6 -0.002296630 -0.000169270 -0.000574996 19 8 -0.001179446 0.000000525 0.002693921 20 1 0.000569825 -0.000146726 0.000966591 21 1 0.000569775 0.000146889 0.000966677 22 8 0.000449389 0.000463741 0.000545025 23 8 0.000450318 -0.000462522 0.000544834 ------------------------------------------------------------------- Cartesian Forces: Max 0.011928175 RMS 0.003983705 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 = 0.000009573 at pt 45 Maximum DWI gradient std dev = 0.014323133 at pt 25 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 0.77625 # 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 2.483706 0.761329 -0.525530 2 6 0 2.483662 -0.761457 -0.525482 3 6 0 1.438191 -1.374938 0.336452 4 6 0 0.930707 -0.713971 1.415782 5 6 0 0.930804 0.714000 1.415795 6 6 0 1.438351 1.374917 0.336467 7 1 0 3.473819 1.123211 -0.125044 8 1 0 2.411729 -1.146011 -1.577070 9 1 0 1.265455 -2.454315 0.199008 10 1 0 0.386666 -1.244132 2.212595 11 1 0 0.386848 1.244219 2.212627 12 1 0 1.265722 2.454312 0.199028 13 1 0 3.473711 -1.123372 -0.124867 14 1 0 2.411687 1.145824 -1.577134 15 6 0 -1.393181 -1.139147 -0.255694 16 6 0 -0.244092 -0.685769 -1.089298 17 6 0 -0.244074 0.685774 -1.089306 18 6 0 -1.393157 1.139183 -0.255720 19 8 0 -2.076615 0.000028 0.214904 20 1 0 0.271812 -1.369808 -1.765628 21 1 0 0.271869 1.369799 -1.765616 22 8 0 -1.866115 2.220957 0.047792 23 8 0 -1.866152 -2.220909 0.047841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522786 0.000000 3 C 2.529773 1.487380 0.000000 4 C 2.890849 2.486450 1.363588 0.000000 5 C 2.486461 2.890830 2.405428 1.427970 0.000000 6 C 1.487379 2.529768 2.749855 2.405427 1.363585 7 H 1.127684 2.166272 3.255381 3.495254 3.001427 8 H 2.179189 1.122004 2.159109 3.367083 3.822306 9 H 3.514179 2.207869 1.101718 2.149742 3.410392 10 H 3.989584 3.482447 2.154699 1.100892 2.182947 11 H 3.482456 3.989562 3.389002 2.182945 1.100892 12 H 2.207863 3.514180 3.835594 3.410387 2.149739 13 H 2.166272 1.127684 2.102246 3.001345 3.495132 14 H 1.122005 2.179191 3.311155 3.822262 3.367062 15 C 4.326070 3.904530 2.902224 2.893971 3.410122 16 C 3.138919 2.786442 2.310367 2.767016 3.100842 17 C 2.786456 3.138936 3.018167 3.100784 2.767067 18 C 3.904567 4.326076 3.832494 3.410051 2.894053 19 O 4.682344 4.682324 3.776131 3.316005 3.316091 20 H 3.312411 2.607745 2.403998 3.314459 3.859789 21 H 2.607734 3.312433 3.648641 3.859723 3.314460 22 O 4.623868 5.305091 4.892057 4.278716 3.459061 23 O 5.305070 4.623806 3.423105 3.458981 4.278779 6 7 8 9 10 6 C 0.000000 7 H 2.102255 0.000000 8 H 3.311219 2.895822 0.000000 9 H 3.835597 4.216702 2.485972 0.000000 10 H 3.389000 4.538655 4.297915 2.508255 0.000000 11 H 2.154697 3.874112 4.916823 4.301832 2.488351 12 H 1.101718 2.598565 4.174947 4.908626 4.301823 13 H 3.255298 2.246583 1.799226 2.598596 3.874036 14 H 2.159105 1.799222 2.291836 4.174869 4.916772 15 C 3.832591 5.368708 4.027831 3.000794 3.044886 16 C 3.018253 4.245592 2.739184 2.658236 3.407656 17 C 2.310477 3.865731 3.262919 3.714645 3.876199 18 C 2.902361 4.868757 4.630901 4.493131 3.865300 19 O 3.776252 5.673131 4.966871 4.146502 3.406824 20 H 3.648717 4.377158 2.159834 2.454236 3.981864 21 H 2.404051 3.606212 3.308150 4.412574 4.761510 22 O 3.423246 5.454338 5.681250 5.629188 4.665644 23 O 4.892138 6.303040 4.700639 3.143929 3.273444 11 12 13 14 15 11 H 0.000000 12 H 2.508252 0.000000 13 H 4.538511 4.216626 0.000000 14 H 4.297900 2.485985 2.895898 0.000000 15 C 3.865429 4.493271 4.868676 4.630801 0.000000 16 C 3.876293 3.714758 3.865705 3.262802 1.490253 17 C 3.407739 2.658386 4.245594 2.739103 2.312075 18 C 3.045027 3.001000 5.368676 4.027781 2.278330 19 O 3.406986 4.146682 5.673058 4.966800 1.409349 20 H 4.761605 4.412666 3.606242 3.308021 2.259493 21 H 3.981885 2.454330 4.377186 2.159748 3.368541 22 O 3.273587 3.144158 6.303021 4.700625 3.406768 23 O 4.665770 5.629314 5.454223 5.681139 1.219034 16 17 18 19 20 16 C 0.000000 17 C 1.371543 0.000000 18 C 2.312067 1.490248 0.000000 19 O 2.351468 2.351471 1.409353 0.000000 20 H 1.091553 2.224627 3.368528 3.363639 0.000000 21 H 2.224631 1.091551 2.259487 3.363645 2.739608 22 O 3.517526 2.506151 1.219033 2.237132 4.555526 23 O 2.506156 3.517534 3.406771 2.237133 2.929835 21 22 23 21 H 0.000000 22 O 2.929828 0.000000 23 O 4.555540 4.441865 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): 1.2468688 0.8476815 0.6455872 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 467.5075021319 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000155 0.000000 0.000102 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) = -0.591052141072E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-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 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=9.94D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.20D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.89D-04 Max=5.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.51D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.00D-05 Max=2.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.56D-06 Max=5.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.26D-07 Max=7.91D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.64D-07 Max=1.87D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=2.70D-08 Max=2.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.65D-09 Max=8.02D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000841909 0.000043623 0.000845999 2 6 0.000842843 -0.000044328 0.000845609 3 6 0.012293210 -0.004193756 0.010427012 4 6 0.000102372 -0.001967527 -0.000905704 5 6 0.000100857 0.001967220 -0.000907511 6 6 0.012287671 0.004190667 0.010421336 7 1 0.000411671 -0.000138941 -0.000688955 8 1 -0.000574932 0.000002438 0.000130655 9 1 0.001013239 -0.000319418 0.000687124 10 1 -0.000750827 0.000191058 -0.000423223 11 1 -0.000750920 -0.000190890 -0.000423345 12 1 0.001013107 0.000319259 0.000686895 13 1 0.000412060 0.000138910 -0.000689568 14 1 -0.000574485 -0.000002382 0.000130720 15 6 -0.002871841 0.000236298 -0.001133186 16 6 -0.010738806 0.001797752 -0.012067484 17 6 -0.010736221 -0.001796244 -0.012063849 18 6 -0.002871559 -0.000235627 -0.001130558 19 8 -0.001200972 0.000000476 0.003197831 20 1 0.000393914 -0.000146357 0.000766278 21 1 0.000393850 0.000146506 0.000766352 22 8 0.000481483 0.000549839 0.000763960 23 8 0.000482379 -0.000548577 0.000763612 ------------------------------------------------------------------- Cartesian Forces: Max 0.012293210 RMS 0.004058330 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 = 0.000006058 at pt 45 Maximum DWI gradient std dev = 0.010468335 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 1.03497 # 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 2.484926 0.761355 -0.524478 2 6 0 2.484883 -0.761484 -0.524431 3 6 0 1.452023 -1.379480 0.348224 4 6 0 0.930820 -0.716167 1.414726 5 6 0 0.930914 0.716196 1.414736 6 6 0 1.452178 1.379456 0.348233 7 1 0 3.480087 1.121628 -0.134653 8 1 0 2.403679 -1.145849 -1.575481 9 1 0 1.280416 -2.458757 0.209282 10 1 0 0.376604 -1.241965 2.207462 11 1 0 0.376785 1.242054 2.207493 12 1 0 1.280682 2.458751 0.209298 13 1 0 3.479984 -1.121789 -0.134482 14 1 0 2.403642 1.145662 -1.575543 15 6 0 -1.396707 -1.138870 -0.257282 16 6 0 -0.256320 -0.683553 -1.102747 17 6 0 -0.256300 0.683559 -1.102751 18 6 0 -1.396682 1.138907 -0.257305 19 8 0 -2.077614 0.000029 0.217779 20 1 0 0.277303 -1.373529 -1.758344 21 1 0 0.277358 1.373521 -1.758331 22 8 0 -1.865714 2.221446 0.048532 23 8 0 -1.865751 -2.221397 0.048581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522840 0.000000 3 C 2.532128 1.486689 0.000000 4 C 2.891164 2.485457 1.359803 0.000000 5 C 2.485467 2.891146 2.408497 1.432363 0.000000 6 C 1.486689 2.532123 2.758936 2.408497 1.359801 7 H 1.127876 2.165287 3.256033 3.503830 3.010525 8 H 2.179136 1.122068 2.158906 3.360845 3.818068 9 H 3.515447 2.206764 1.101632 2.147540 3.414029 10 H 3.990214 3.484098 2.152255 1.100931 2.184048 11 H 3.484106 3.990194 3.389020 2.184047 1.100931 12 H 2.206759 3.515448 3.844564 3.414025 2.147537 13 H 2.165287 1.127877 2.100485 3.010451 3.503716 14 H 1.122068 2.179138 3.314031 3.818026 3.360825 15 C 4.330049 3.909032 2.922293 2.896838 3.413903 16 C 3.152235 2.802627 2.346928 2.783530 3.115533 17 C 2.802637 3.152251 3.046281 3.115474 2.783575 18 C 3.909068 4.330057 3.850203 3.413833 2.896915 19 O 4.684799 4.684779 3.791886 3.316066 3.316149 20 H 3.309646 2.602028 2.411977 3.305689 3.855203 21 H 2.602018 3.309671 3.660113 3.855139 3.305687 22 O 4.624746 5.306021 4.905493 4.279797 3.457372 23 O 5.305997 4.624684 3.436020 3.457293 4.279856 6 7 8 9 10 6 C 0.000000 7 H 2.100493 0.000000 8 H 3.314090 2.894147 0.000000 9 H 3.844566 4.216159 2.484115 0.000000 10 H 3.389017 4.550129 4.292893 2.508023 0.000000 11 H 2.152253 3.889811 4.911341 4.301789 2.484019 12 H 1.101631 2.596841 4.176086 4.917508 4.301780 13 H 3.255955 2.243417 1.798746 2.596874 3.889745 14 H 2.158903 1.798743 2.291511 4.176012 4.911291 15 C 3.850293 5.376617 4.022516 3.021054 3.038128 16 C 3.046361 4.261059 2.740947 2.689671 3.416124 17 C 2.347025 3.884547 3.262774 3.735917 3.881459 18 C 2.922421 4.878342 4.626062 4.508630 3.858520 19 O 3.792000 5.680689 4.960928 4.161979 3.394787 20 H 3.660180 4.372643 2.146335 2.460794 3.969230 21 H 2.412022 3.599618 3.301802 4.423119 4.751645 22 O 3.436157 5.460837 5.674840 5.641655 4.656629 23 O 4.905567 6.307723 4.692805 3.159198 3.263160 11 12 13 14 15 11 H 0.000000 12 H 2.508020 0.000000 13 H 4.549994 4.216086 0.000000 14 H 4.292878 2.484130 2.894219 0.000000 15 C 3.858651 4.508768 4.878267 4.625965 0.000000 16 C 3.881555 3.736029 3.884528 3.262662 1.490841 17 C 3.416201 2.689813 4.261062 2.740869 2.310107 18 C 3.038265 3.021256 5.376589 4.022470 2.277777 19 O 3.394947 4.162156 5.680622 4.960861 1.409400 20 H 4.751739 4.423206 3.599648 3.301675 2.260655 21 H 3.969248 2.460884 4.372673 2.146256 3.371610 22 O 3.263299 3.159425 6.307710 4.692796 3.406643 23 O 4.656754 5.641778 5.460726 5.674732 1.218778 16 17 18 19 20 16 C 0.000000 17 C 1.367111 0.000000 18 C 2.310100 1.490837 0.000000 19 O 2.351209 2.351212 1.409403 0.000000 20 H 1.091159 2.223992 3.371599 3.367099 0.000000 21 H 2.223995 1.091157 2.260649 3.367104 2.747050 22 O 3.514913 2.506145 1.218777 2.237910 4.558636 23 O 2.506150 3.514921 3.406646 2.237911 2.928573 21 22 23 21 H 0.000000 22 O 2.928565 0.000000 23 O 4.558650 4.442844 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): 1.2434591 0.8443695 0.6439135 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 467.1192374993 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000172 0.000000 0.000088 Rot= 1.000000 0.000000 0.000000 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) = -0.616745044903E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-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 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=9.99D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.16D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.85D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.90D-05 Max=1.39D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.39D-06 Max=5.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.27D-07 Max=8.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.68D-07 Max=2.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 25 RMS=2.46D-08 Max=1.78D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.20D-09 Max=4.19D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001317801 0.000049239 0.001023195 2 6 0.001318692 -0.000050029 0.001022819 3 6 0.011810725 -0.003784409 0.009725583 4 6 -0.000033821 -0.001460235 -0.000653206 5 6 -0.000035363 0.001460061 -0.000654818 6 6 0.011806304 0.003781835 0.009721015 7 1 0.000445477 -0.000117048 -0.000741864 8 1 -0.000605110 0.000025745 0.000149632 9 1 0.001184945 -0.000349271 0.000821808 10 1 -0.000670969 0.000161140 -0.000385693 11 1 -0.000671094 -0.000161002 -0.000385814 12 1 0.001184781 0.000349081 0.000821555 13 1 0.000445819 0.000116998 -0.000742398 14 1 -0.000604736 -0.000025699 0.000149697 15 6 -0.003271163 0.000263471 -0.001638649 16 6 -0.010274027 0.001242914 -0.011484272 17 6 -0.010272447 -0.001241734 -0.011481686 18 6 -0.003270956 -0.000262818 -0.001636339 19 8 -0.001109204 0.000000410 0.003452896 20 1 0.000188862 -0.000126165 0.000519118 21 1 0.000188791 0.000126282 0.000519175 22 8 0.000462934 0.000571104 0.000939372 23 8 0.000463757 -0.000569872 0.000938875 ------------------------------------------------------------------- Cartesian Forces: Max 0.011810725 RMS 0.003876099 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 = 0.000003425 at pt 34 Maximum DWI gradient std dev = 0.008113721 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 1.29369 # 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 2.486750 0.761381 -0.523177 2 6 0 2.486708 -0.761511 -0.523131 3 6 0 1.465858 -1.383698 0.359627 4 6 0 0.930779 -0.717861 1.413925 5 6 0 0.930872 0.717889 1.413933 6 6 0 1.466008 1.383671 0.359631 7 1 0 3.487072 1.120359 -0.145228 8 1 0 2.394956 -1.145396 -1.573615 9 1 0 1.298249 -2.463688 0.221731 10 1 0 0.367357 -1.240084 2.202589 11 1 0 0.367536 1.240175 2.202618 12 1 0 1.298512 2.463680 0.221744 13 1 0 3.486974 -1.120521 -0.145064 14 1 0 2.394925 1.145210 -1.573676 15 6 0 -1.400831 -1.138562 -0.259507 16 6 0 -0.268489 -0.681920 -1.116072 17 6 0 -0.268467 0.681927 -1.116074 18 6 0 -1.400807 1.138600 -0.259528 19 8 0 -2.078570 0.000029 0.220961 20 1 0 0.279968 -1.376637 -1.753617 21 1 0 0.280022 1.376631 -1.753603 22 8 0 -1.865327 2.221963 0.049452 23 8 0 -1.865364 -2.221913 0.049501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522892 0.000000 3 C 2.534349 1.486106 0.000000 4 C 2.891637 2.484955 1.356905 0.000000 5 C 2.484964 2.891620 2.411315 1.435749 0.000000 6 C 1.486106 2.534345 2.767369 2.411315 1.356904 7 H 1.127987 2.164479 3.257373 3.513494 3.021113 8 H 2.178908 1.122187 2.158110 3.354399 3.813242 9 H 3.516887 2.205598 1.101583 2.145757 3.417417 10 H 3.990926 3.485718 2.150311 1.100978 2.184762 11 H 3.485724 3.990907 3.389341 2.184761 1.100978 12 H 2.205592 3.516888 3.853483 3.417414 2.145754 13 H 2.164480 1.127987 2.099734 3.021046 3.513386 14 H 1.122187 2.178911 3.316052 3.813202 3.354380 15 C 4.335042 3.914667 2.943013 2.900649 3.418135 16 C 3.166383 2.819401 2.382886 2.800075 3.130313 17 C 2.819408 3.166399 3.074474 3.130254 2.800115 18 C 3.914703 4.335051 3.868217 3.418066 2.900723 19 O 4.687808 4.687790 3.807480 3.315827 3.315908 20 H 3.309832 2.600418 2.423259 3.300130 3.852802 21 H 2.600409 3.309859 3.673059 3.852740 3.300126 22 O 4.626206 5.307464 4.918720 4.280486 3.455833 23 O 5.307438 4.626144 3.449032 3.455754 4.280542 6 7 8 9 10 6 C 0.000000 7 H 2.099742 0.000000 8 H 3.316107 2.892516 0.000000 9 H 3.853483 4.215566 2.482726 0.000000 10 H 3.389339 4.562516 4.287172 2.507501 0.000000 11 H 2.150310 3.906179 4.905233 4.302178 2.480259 12 H 1.101583 2.594026 4.177431 4.927367 4.302170 13 H 3.257300 2.240880 1.798299 2.594061 3.906121 14 H 2.158107 1.798296 2.290605 4.177359 4.905185 15 C 3.868301 5.385849 4.016831 3.045091 3.032938 16 C 3.074549 4.277263 2.741915 2.723799 3.424816 17 C 2.382972 3.903695 3.262250 3.760215 3.887406 18 C 2.943135 4.889248 4.620744 4.526918 3.853124 19 O 3.807588 5.689077 4.954285 4.180049 3.383385 20 H 3.673120 4.371203 2.135193 2.473979 3.959526 21 H 2.423298 3.596903 3.296355 4.436978 4.744079 22 O 3.449165 5.468053 5.667757 5.656255 4.648296 23 O 4.918786 6.313261 4.684412 3.177509 3.253432 11 12 13 14 15 11 H 0.000000 12 H 2.507497 0.000000 13 H 4.562389 4.215496 0.000000 14 H 4.287157 2.482744 2.892583 0.000000 15 C 3.853254 4.527052 4.889178 4.620651 0.000000 16 C 3.887503 3.760325 3.903682 3.262143 1.491451 17 C 3.424888 2.723935 4.277268 2.741840 2.308708 18 C 3.033070 3.045288 5.385826 4.016790 2.277161 19 O 3.383543 4.180222 5.689015 4.954222 1.409457 20 H 4.744172 4.437061 3.596932 3.296230 2.261444 21 H 3.959541 2.474064 4.371236 2.135121 3.373986 22 O 3.253570 3.177734 6.313253 4.684409 3.406514 23 O 4.648420 5.656373 5.467946 5.667651 1.218576 16 17 18 19 20 16 C 0.000000 17 C 1.363847 0.000000 18 C 2.308702 1.491447 0.000000 19 O 2.351405 2.351408 1.409459 0.000000 20 H 1.090825 2.223719 3.373977 3.369996 0.000000 21 H 2.223722 1.090824 2.261439 3.369999 2.753268 22 O 3.512959 2.506018 1.218575 2.238723 4.561061 23 O 2.506022 3.512966 3.406517 2.238724 2.927144 21 22 23 21 H 0.000000 22 O 2.927135 0.000000 23 O 4.561072 4.443877 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): 1.2399800 0.8408229 0.6421413 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 466.7010709044 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000190 0.000000 0.000076 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.640959826459E-01 A.U. after 13 cycles NFock= 12 Conv=0.28D-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 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=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.13D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.20D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.77D-05 Max=1.29D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.52D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.35D-06 Max=5.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.41D-07 Max=9.02D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.65D-07 Max=2.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 23 RMS=2.28D-08 Max=1.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.18D-09 Max=3.66D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001705984 0.000043788 0.001129721 2 6 0.001706767 -0.000044613 0.001129348 3 6 0.010920687 -0.003189125 0.008775061 4 6 -0.000115416 -0.001041979 -0.000479779 5 6 -0.000116929 0.001041916 -0.000481164 6 6 0.010917251 0.003187047 0.008771498 7 1 0.000445340 -0.000085483 -0.000742844 8 1 -0.000594874 0.000045249 0.000164504 9 1 0.001276458 -0.000340820 0.000896879 10 1 -0.000563836 0.000126502 -0.000335115 11 1 -0.000563991 -0.000126396 -0.000335236 12 1 0.001276282 0.000340618 0.000896622 13 1 0.000445620 0.000085417 -0.000743291 14 1 -0.000594573 -0.000045211 0.000164567 15 6 -0.003486733 0.000255922 -0.002002326 16 6 -0.009510889 0.000839709 -0.010485784 17 6 -0.009510085 -0.000838801 -0.010484108 18 6 -0.003486606 -0.000255306 -0.002000428 19 8 -0.000967526 0.000000343 0.003473384 20 1 0.000012678 -0.000099947 0.000290744 21 1 0.000012604 0.000100034 0.000290772 22 8 0.000395535 0.000540751 0.001053804 23 8 0.000396254 -0.000539616 0.001053170 ------------------------------------------------------------------- Cartesian Forces: Max 0.010920687 RMS 0.003577235 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001733 at pt 34 Maximum DWI gradient std dev = 0.006344215 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25874 NET REACTION COORDINATE UP TO THIS POINT = 1.55243 # 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 2.489173 0.761394 -0.521654 2 6 0 2.489131 -0.761525 -0.521608 3 6 0 1.479636 -1.387480 0.370681 4 6 0 0.930643 -0.719166 1.413285 5 6 0 0.930734 0.719194 1.413292 6 6 0 1.479782 1.387451 0.370681 7 1 0 3.494561 1.119493 -0.156413 8 1 0 2.385849 -1.144683 -1.571457 9 1 0 1.318513 -2.468846 0.236003 10 1 0 0.359081 -1.238526 2.198041 11 1 0 0.359257 1.238618 2.198068 12 1 0 1.318774 2.468835 0.236012 13 1 0 3.494468 -1.119656 -0.156255 14 1 0 2.385821 1.144498 -1.571516 15 6 0 -1.405493 -1.138246 -0.262299 16 6 0 -0.280612 -0.680693 -1.129173 17 6 0 -0.280590 0.680702 -1.129173 18 6 0 -1.405468 1.138285 -0.262317 19 8 0 -2.079473 0.000029 0.224350 20 1 0 0.280122 -1.379157 -1.751295 21 1 0 0.280175 1.379152 -1.751281 22 8 0 -1.864997 2.222483 0.050536 23 8 0 -1.865033 -2.222432 0.050584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522918 0.000000 3 C 2.536352 1.485624 0.000000 4 C 2.892242 2.484852 1.354644 0.000000 5 C 2.484860 2.892226 2.413795 1.438360 0.000000 6 C 1.485624 2.536348 2.774930 2.413796 1.354643 7 H 1.128026 2.163904 3.259242 3.523960 3.032725 8 H 2.178507 1.122346 2.156866 3.347741 3.807903 9 H 3.518372 2.204375 1.101568 2.144252 3.420524 10 H 3.991705 3.487282 2.148738 1.101026 2.185243 11 H 3.487287 3.991687 3.389835 2.185242 1.101026 12 H 2.204370 3.518373 3.862018 3.420522 2.144250 13 H 2.163905 1.128026 2.099747 3.032664 3.523859 14 H 1.122346 2.178509 3.317260 3.807864 3.347722 15 C 4.341004 3.921385 2.964245 2.905295 3.422812 16 C 3.181258 2.836750 2.418178 2.816507 3.145024 17 C 2.836754 3.181275 3.102472 3.144966 2.816543 18 C 3.921420 4.341016 3.886387 3.422745 2.905365 19 O 4.691345 4.691328 3.822806 3.315359 3.315437 20 H 3.312685 2.602561 2.437557 3.297474 3.852400 21 H 2.602553 3.312715 3.687232 3.852340 3.297468 22 O 4.628280 5.309433 4.931622 4.280886 3.454431 23 O 5.309404 4.628217 3.462140 3.454354 4.280940 6 7 8 9 10 6 C 0.000000 7 H 2.099753 0.000000 8 H 3.317312 2.891035 0.000000 9 H 3.862017 4.214896 2.481839 0.000000 10 H 3.389833 4.575471 4.280853 2.506749 0.000000 11 H 2.148737 3.922741 4.898623 4.302925 2.477144 12 H 1.101568 2.590130 4.178888 4.937682 4.302917 13 H 3.259173 2.239149 1.797904 2.590166 3.922690 14 H 2.156864 1.797901 2.289181 4.178819 4.898575 15 C 3.886466 5.396214 4.011011 3.072298 3.029364 16 C 3.102542 4.294050 2.742429 2.760145 3.433764 17 C 2.418256 3.923081 3.261524 3.786884 3.893965 18 C 2.964361 4.901210 4.615179 4.547505 3.849185 19 O 3.822910 5.698072 4.947159 4.200213 3.372835 20 H 3.687287 4.372587 2.126359 2.492997 3.952628 21 H 2.437591 3.597681 3.291799 4.453598 4.738735 22 O 3.462270 5.475790 5.660244 5.672540 4.640784 23 O 4.931683 6.319537 4.675741 3.198447 3.244429 11 12 13 14 15 11 H 0.000000 12 H 2.506745 0.000000 13 H 4.575352 4.214830 0.000000 14 H 4.280839 2.481858 2.891099 0.000000 15 C 3.849315 4.547635 4.901144 4.615088 0.000000 16 C 3.894062 3.786991 3.923071 3.261420 1.492040 17 C 3.433833 2.760275 4.294056 2.742357 2.307694 18 C 3.029491 3.072490 5.396195 4.010975 2.276532 19 O 3.372990 4.200383 5.698015 4.947099 1.409520 20 H 4.738826 4.453676 3.597709 3.291675 2.261956 21 H 3.952640 2.493077 4.372623 2.126293 3.375772 22 O 3.244563 3.198670 6.319535 4.675742 3.406393 23 O 4.640906 5.672653 5.475686 5.660140 1.218413 16 17 18 19 20 16 C 0.000000 17 C 1.361395 0.000000 18 C 2.307688 1.492037 0.000000 19 O 2.351873 2.351875 1.409522 0.000000 20 H 1.090555 2.223612 3.375764 3.372390 0.000000 21 H 2.223615 1.090554 2.261951 3.372393 2.758309 22 O 3.511470 2.505823 1.218412 2.239533 4.562888 23 O 2.505828 3.511477 3.406395 2.239534 2.925674 21 22 23 21 H 0.000000 22 O 2.925665 0.000000 23 O 4.562898 4.444915 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): 1.2365184 0.8370709 0.6402859 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 466.2612354132 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000211 0.000000 0.000068 Rot= 1.000000 0.000000 -0.000024 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) = -0.663228777665E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-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 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=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.09D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=4.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.69D-05 Max=1.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.61D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.35D-06 Max=5.83D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.44D-07 Max=9.09D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.59D-07 Max=2.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 21 RMS=2.15D-08 Max=1.64D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.17D-09 Max=3.78D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001983410 0.000032160 0.001173983 2 6 0.001984049 -0.000032970 0.001173609 3 6 0.009898088 -0.002567119 0.007781850 4 6 -0.000138376 -0.000734117 -0.000373520 5 6 -0.000139823 0.000734137 -0.000374681 6 6 0.009895463 0.002565461 0.007779125 7 1 0.000422927 -0.000054519 -0.000704608 8 1 -0.000554150 0.000057732 0.000175070 9 1 0.001294864 -0.000304322 0.000916348 10 1 -0.000454128 0.000093446 -0.000282303 11 1 -0.000454305 -0.000093371 -0.000282425 12 1 0.001294689 0.000304126 0.000916102 13 1 0.000423146 0.000054442 -0.000704969 14 1 -0.000553918 -0.000057701 0.000175129 15 6 -0.003537658 0.000224888 -0.002191626 16 6 -0.008668857 0.000573736 -0.009360441 17 6 -0.008668591 -0.000573030 -0.009359492 18 6 -0.003537625 -0.000224327 -0.002190168 19 8 -0.000828597 0.000000288 0.003302515 20 1 -0.000115787 -0.000074052 0.000110079 21 1 -0.000115865 0.000074114 0.000110073 22 8 0.000285226 0.000478018 0.001105545 23 8 0.000285821 -0.000477022 0.001104801 ------------------------------------------------------------------- Cartesian Forces: Max 0.009898088 RMS 0.003242881 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 = 0.000000724 at pt 34 Maximum DWI gradient std dev = 0.005107706 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 1.81120 # 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 2.492170 0.761388 -0.519935 2 6 0 2.492129 -0.761519 -0.519890 3 6 0 1.493341 -1.390783 0.381410 4 6 0 0.930481 -0.720180 1.412742 5 6 0 0.930570 0.720208 1.412748 6 6 0 1.493483 1.390751 0.381407 7 1 0 3.502379 1.119028 -0.167844 8 1 0 2.376669 -1.143779 -1.568995 9 1 0 1.340653 -2.473983 0.251660 10 1 0 0.351830 -1.237292 2.193841 11 1 0 0.352004 1.237385 2.193866 12 1 0 1.340910 2.473969 0.251665 13 1 0 3.502290 -1.119193 -0.167692 14 1 0 2.376645 1.143593 -1.569053 15 6 0 -1.410606 -1.137946 -0.265537 16 6 0 -0.292730 -0.679744 -1.142010 17 6 0 -0.292708 0.679753 -1.142009 18 6 0 -1.410581 1.137986 -0.265554 19 8 0 -2.080337 0.000030 0.227824 20 1 0 0.278164 -1.381135 -1.751091 21 1 0 0.278215 1.381130 -1.751077 22 8 0 -1.864775 2.222983 0.051760 23 8 0 -1.864810 -2.222931 0.051807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522907 0.000000 3 C 2.538094 1.485224 0.000000 4 C 2.892949 2.485060 1.352836 0.000000 5 C 2.485066 2.892935 2.415916 1.440388 0.000000 6 C 1.485224 2.538089 2.781534 2.415917 1.352835 7 H 1.128006 2.163562 3.261451 3.534911 3.044918 8 H 2.177964 1.122531 2.155310 3.340906 3.802163 9 H 3.519798 2.203116 1.101577 2.142937 3.423324 10 H 3.992537 3.488778 2.147443 1.101070 2.185601 11 H 3.488782 3.992521 3.390414 2.185600 1.101070 12 H 2.203111 3.519799 3.869932 3.423323 2.142935 13 H 2.163562 1.128007 2.100274 3.044862 3.534817 14 H 1.122531 2.177966 3.317770 3.802124 3.340887 15 C 4.347855 3.929088 2.985863 2.910642 3.427897 16 C 3.196796 2.854674 2.452842 2.832780 3.159607 17 C 2.854677 3.196813 3.130159 3.159550 2.832812 18 C 3.929122 4.347868 3.904612 3.427832 2.910708 19 O 4.695384 4.695368 3.837854 3.314779 3.314855 20 H 3.317826 2.607953 2.454447 3.297305 3.853719 21 H 2.607946 3.317858 3.702369 3.853662 3.297298 22 O 4.630989 5.311934 4.944180 4.281114 3.453197 23 O 5.311903 4.630926 3.475383 3.453123 4.281165 6 7 8 9 10 6 C 0.000000 7 H 2.100279 0.000000 8 H 3.317820 2.889765 0.000000 9 H 3.869931 4.214116 2.481443 0.000000 10 H 3.390413 4.588655 4.274067 2.505841 0.000000 11 H 2.147441 3.939105 4.891659 4.303933 2.474677 12 H 1.101577 2.585305 4.180394 4.947952 4.303926 13 H 3.261385 2.238221 1.797576 2.585341 3.939058 14 H 2.155309 1.797573 2.287372 4.180328 4.891611 15 C 3.904687 5.407485 4.005308 3.101921 3.027307 16 C 3.130225 4.311315 2.742870 2.798133 3.442996 17 C 2.452915 3.942670 3.260853 3.815263 3.901075 18 C 2.985974 4.913968 4.609629 4.569805 3.846643 19 O 3.837954 5.707489 4.939814 4.221905 3.363276 20 H 3.702418 4.376420 2.119722 2.516786 3.948241 21 H 2.454477 3.601466 3.288134 4.472318 4.735392 22 O 3.475511 5.483911 5.652590 5.690010 4.634151 23 O 4.944235 6.326424 4.667088 3.221484 3.236246 11 12 13 14 15 11 H 0.000000 12 H 2.505837 0.000000 13 H 4.588542 4.214052 0.000000 14 H 4.274053 2.481463 2.889826 0.000000 15 C 3.846771 4.569931 4.913906 4.609539 0.000000 16 C 3.901171 3.815366 3.942663 3.260750 1.492582 17 C 3.443060 2.798257 4.311323 2.742801 2.306931 18 C 3.027429 3.102108 5.407471 4.005275 2.275932 19 O 3.363428 4.222070 5.707435 4.939757 1.409586 20 H 4.735481 4.472392 3.601493 3.288011 2.262290 21 H 3.948251 2.516862 4.376458 2.119661 3.377084 22 O 3.236376 3.221703 6.326427 4.667093 3.406287 23 O 4.634270 5.690119 5.483810 5.652487 1.218277 16 17 18 19 20 16 C 0.000000 17 C 1.359498 0.000000 18 C 2.306926 1.492579 0.000000 19 O 2.352462 2.352464 1.409588 0.000000 20 H 1.090343 2.223542 3.377077 3.374352 0.000000 21 H 2.223544 1.090343 2.262285 3.374353 2.762266 22 O 3.510304 2.505601 1.218277 2.240309 4.564222 23 O 2.505605 3.510310 3.406288 2.240310 2.924277 21 22 23 21 H 0.000000 22 O 2.924268 0.000000 23 O 4.564231 4.445914 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): 1.2331326 0.8331344 0.6383552 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 465.8059251618 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000232 0.000000 0.000064 Rot= 1.000000 0.000000 -0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.683437333416E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-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 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=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.06D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.79D-04 Max=4.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.63D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=5.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.35D-07 Max=8.81D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.52D-07 Max=1.90D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 19 RMS=2.07D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.05D-09 Max=3.68D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002157153 0.000020127 0.001174460 2 6 0.002157650 -0.000020890 0.001174098 3 6 0.008888763 -0.002008611 0.006845345 4 6 -0.000106984 -0.000518916 -0.000309551 5 6 -0.000108318 0.000518993 -0.000310515 6 6 0.008886776 0.002007288 0.006843297 7 1 0.000389633 -0.000030328 -0.000641992 8 1 -0.000494361 0.000062704 0.000181371 9 1 0.001256615 -0.000253003 0.000892685 10 1 -0.000355425 0.000065768 -0.000234059 11 1 -0.000355609 -0.000065717 -0.000234180 12 1 0.001256452 0.000252825 0.000892459 13 1 0.000389800 0.000030247 -0.000642278 14 1 -0.000494186 -0.000062680 0.000181426 15 6 -0.003459160 0.000182548 -0.002221473 16 6 -0.007855068 0.000402173 -0.008268057 17 6 -0.007855151 -0.000401606 -0.008267650 18 6 -0.003459205 -0.000182038 -0.002220444 19 8 -0.000725046 0.000000235 0.002998463 20 1 -0.000200119 -0.000051301 -0.000019971 21 1 -0.000200199 0.000051344 -0.000020007 22 8 0.000142763 0.000400132 0.001103696 23 8 0.000143225 -0.000399297 0.001102877 ------------------------------------------------------------------- Cartesian Forces: Max 0.008888763 RMS 0.002914747 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000152 at pt 34 Maximum DWI gradient std dev = 0.004390010 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 2.06998 # 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 2.495707 0.761362 -0.518041 2 6 0 2.495668 -0.761495 -0.517997 3 6 0 1.506987 -1.393620 0.391848 4 6 0 0.930375 -0.720976 1.412257 5 6 0 0.930462 0.721005 1.412261 6 6 0 1.507126 1.393586 0.391841 7 1 0 3.510409 1.118896 -0.179205 8 1 0 2.367705 -1.142763 -1.566223 9 1 0 1.364093 -2.478901 0.268265 10 1 0 0.345582 -1.236350 2.189975 11 1 0 0.345751 1.236444 2.189998 12 1 0 1.364348 2.478883 0.268266 13 1 0 3.510323 -1.119063 -0.179057 14 1 0 2.367683 1.142578 -1.566280 15 6 0 -1.416074 -1.137676 -0.269081 16 6 0 -0.304893 -0.678986 -1.154589 17 6 0 -0.304871 0.678996 -1.154587 18 6 0 -1.416050 1.137717 -0.269097 19 8 0 -2.081204 0.000030 0.231262 20 1 0 0.274459 -1.382631 -1.752698 21 1 0 0.274508 1.382627 -1.752686 22 8 0 -1.864716 2.223446 0.053092 23 8 0 -1.864750 -2.223393 0.053138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522857 0.000000 3 C 2.539570 1.484886 0.000000 4 C 2.893725 2.485490 1.351357 0.000000 5 C 2.485496 2.893712 2.417697 1.441981 0.000000 6 C 1.484886 2.539566 2.787206 2.417698 1.351357 7 H 1.127945 2.163412 3.263822 3.546047 3.057320 8 H 2.177329 1.122728 2.153557 3.333941 3.796138 9 H 3.521098 2.201851 1.101602 2.141758 3.425807 10 H 3.993401 3.490196 2.146359 1.101108 2.185901 11 H 3.490199 3.993386 3.391024 2.185900 1.101108 12 H 2.201847 3.521100 3.877099 3.425806 2.141756 13 H 2.163412 1.127945 2.101112 3.057268 3.545959 14 H 1.122729 2.177331 3.317734 3.796099 3.333922 15 C 4.355498 3.937664 3.007760 2.916567 3.433342 16 C 3.212968 2.873186 2.486981 2.848921 3.174082 17 C 2.873189 3.212986 3.157535 3.174027 2.848951 18 C 3.937697 4.355512 3.922837 3.433278 2.916630 19 O 4.699915 4.699900 3.852682 3.314243 3.314317 20 H 3.324911 2.616117 2.473525 3.299236 3.856500 21 H 2.616112 3.324946 3.718275 3.856445 3.299228 22 O 4.634347 5.314975 4.956440 4.281295 3.452201 23 O 5.314941 4.634283 3.488819 3.452128 4.281344 6 7 8 9 10 6 C 0.000000 7 H 2.101116 0.000000 8 H 3.317782 2.888718 0.000000 9 H 3.877098 4.213198 2.481501 0.000000 10 H 3.391023 4.601774 4.266939 2.504849 0.000000 11 H 2.146358 3.954996 4.884477 4.305097 2.472794 12 H 1.101602 2.579801 4.181913 4.957784 4.305091 13 H 3.263760 2.237959 1.797323 2.579837 3.954954 14 H 2.153556 1.797320 2.285340 4.181848 4.884429 15 C 3.922908 5.419449 3.999948 3.133202 3.026570 16 C 3.157597 4.329005 2.743595 2.837203 3.452518 17 C 2.487049 3.962480 3.260508 3.844771 3.908675 18 C 3.007867 4.927315 4.604337 4.593242 3.845331 19 O 3.852778 5.717209 4.932516 4.244589 3.354770 20 H 3.718320 4.382339 2.115180 2.544289 3.946027 21 H 2.473553 3.607832 3.285397 4.492531 4.733779 22 O 3.488945 5.492354 5.645079 5.708202 4.628377 23 O 4.956491 6.333815 4.658730 3.246074 3.228915 11 12 13 14 15 11 H 0.000000 12 H 2.504845 0.000000 13 H 4.601668 4.213137 0.000000 14 H 4.266924 2.481522 2.888776 0.000000 15 C 3.845457 4.593364 4.927255 4.604248 0.000000 16 C 3.908768 3.844870 3.962475 3.260407 1.493065 17 C 3.452579 2.837322 4.329016 2.743528 2.306337 18 C 3.026687 3.133385 5.419438 3.999918 2.275393 19 O 3.354918 4.244751 5.717159 4.932461 1.409651 20 H 4.733866 4.492599 3.607857 3.285273 2.262526 21 H 3.946035 2.544361 4.382380 2.115125 3.378029 22 O 3.229041 3.246290 6.333822 4.658738 3.406202 23 O 4.628494 5.708306 5.492256 5.644977 1.218161 16 17 18 19 20 16 C 0.000000 17 C 1.357983 0.000000 18 C 2.306333 1.493062 0.000000 19 O 2.353067 2.353068 1.409652 0.000000 20 H 1.090183 2.223436 3.378023 3.375943 0.000000 21 H 2.223438 1.090183 2.262521 3.375944 2.765258 22 O 3.509366 2.505380 1.218160 2.241024 4.565165 23 O 2.505384 3.509371 3.406203 2.241024 2.923036 21 22 23 21 H 0.000000 22 O 2.923027 0.000000 23 O 4.565173 4.446838 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): 1.2298544 0.8290246 0.6363501 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 465.3389552734 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000252 0.000000 0.000062 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.701647819925E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-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 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=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.04D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.78D-04 Max=4.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.60D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.37D-06 Max=5.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.21D-07 Max=8.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.46D-07 Max=1.78D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 19 RMS=1.99D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.86D-09 Max=3.60D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002247698 0.000011464 0.001150663 2 6 0.002248068 -0.000012154 0.001150319 3 6 0.007956436 -0.001549024 0.006005201 4 6 -0.000029229 -0.000371436 -0.000267061 5 6 -0.000030424 0.000371542 -0.000267856 6 6 0.007954945 0.001547960 0.006003663 7 1 0.000353552 -0.000014385 -0.000568039 8 1 -0.000426160 0.000061712 0.000183873 9 1 0.001180811 -0.000198413 0.000840582 10 1 -0.000272780 0.000044836 -0.000193440 11 1 -0.000272963 -0.000044802 -0.000193556 12 1 0.001180663 0.000198257 0.000840382 13 1 0.000353676 0.000014307 -0.000568261 14 1 -0.000426032 -0.000061692 0.000183924 15 6 -0.003292321 0.000138550 -0.002133066 16 6 -0.007112510 0.000289513 -0.007280346 17 6 -0.007112791 -0.000289043 -0.007280304 18 6 -0.003292437 -0.000138100 -0.002132407 19 8 -0.000669074 0.000000202 0.002620338 20 1 -0.000251915 -0.000032819 -0.000108971 21 1 -0.000251996 0.000032850 -0.000109033 22 8 -0.000017778 0.000318882 0.001062126 23 8 -0.000017438 -0.000318206 0.001061270 ------------------------------------------------------------------- Cartesian Forces: Max 0.007956436 RMS 0.002611561 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 = 0.000000174 at pt 15 Maximum DWI gradient std dev = 0.004126838 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 2.32878 # 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 2.499754 0.761322 -0.515980 2 6 0 2.499714 -0.761456 -0.515936 3 6 0 1.520593 -1.396039 0.402023 4 6 0 0.930418 -0.721609 1.411812 5 6 0 0.930503 0.721638 1.411815 6 6 0 1.520730 1.396004 0.402014 7 1 0 3.518586 1.119004 -0.190251 8 1 0 2.359182 -1.141709 -1.563137 9 1 0 1.388317 -2.483470 0.285430 10 1 0 0.340267 -1.235647 2.186405 11 1 0 0.340433 1.235742 2.186425 12 1 0 1.388569 2.483449 0.285426 13 1 0 3.518503 -1.119173 -0.190107 14 1 0 2.359163 1.141524 -1.563192 15 6 0 -1.421808 -1.137445 -0.272800 16 6 0 -0.317151 -0.678364 -1.166940 17 6 0 -0.317129 0.678375 -1.166939 18 6 0 -1.421784 1.137486 -0.272815 19 8 0 -2.082127 0.000030 0.234559 20 1 0 0.269274 -1.383707 -1.755871 21 1 0 0.269322 1.383704 -1.755860 22 8 0 -1.864873 2.223858 0.054500 23 8 0 -1.864907 -2.223804 0.054545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522778 0.000000 3 C 2.540805 1.484595 0.000000 4 C 2.894527 2.486060 1.350125 0.000000 5 C 2.486064 2.894515 2.419182 1.443248 0.000000 6 C 1.484595 2.540802 2.792042 2.419183 1.350124 7 H 1.127855 2.163401 3.266222 3.557116 3.069640 8 H 2.176654 1.122929 2.151689 3.326886 3.789924 9 H 3.522247 2.200619 1.101634 2.140691 3.427981 10 H 3.994265 3.491521 2.145441 1.101139 2.186169 11 H 3.491524 3.994253 3.391628 2.186169 1.101139 12 H 2.200615 3.522249 3.883485 3.427980 2.140690 13 H 2.163401 1.127855 2.102123 3.069591 3.557033 14 H 1.122930 2.176656 3.317302 3.789885 3.326866 15 C 4.363840 3.947002 3.029848 2.922980 3.439112 16 C 3.229767 2.892307 2.520714 2.865007 3.188514 17 C 2.892310 3.229787 3.184659 3.188462 2.865036 18 C 3.947035 4.363856 3.941033 3.439050 2.923040 19 O 4.704944 4.704930 3.867381 3.313928 3.313999 20 H 3.333695 2.626690 2.494485 3.302984 3.860562 21 H 2.626687 3.333733 3.734850 3.860511 3.302977 22 O 4.638364 5.318563 4.968481 4.281556 3.451535 23 O 5.318528 4.638300 3.502505 3.451464 4.281603 6 7 8 9 10 6 C 0.000000 7 H 2.102126 0.000000 8 H 3.317349 2.887881 0.000000 9 H 3.883483 4.212142 2.481955 0.000000 10 H 3.391627 4.614606 4.259566 2.503832 0.000000 11 H 2.145439 3.970249 4.877175 4.306319 2.471389 12 H 1.101634 2.573899 4.183425 4.966919 4.306313 13 H 3.266163 2.238177 1.797149 2.573934 3.970209 14 H 2.151688 1.797147 2.283233 4.183363 4.877126 15 C 3.941100 5.431931 3.995106 3.165471 3.026920 16 C 3.184717 4.347106 2.744889 2.876874 3.462324 17 C 2.520779 3.982560 3.260723 3.874943 3.916703 18 C 3.029953 4.941095 4.599496 4.617318 3.845043 19 O 3.867474 5.727176 4.925494 4.267826 3.347327 20 H 3.734890 4.390075 2.112682 2.574615 3.945695 21 H 2.494512 3.616479 3.283651 4.513762 4.733655 22 O 3.502629 5.501112 5.637945 5.726736 4.623401 23 O 4.968528 6.341631 4.650887 3.271727 3.222433 11 12 13 14 15 11 H 0.000000 12 H 2.503829 0.000000 13 H 4.614506 4.212083 0.000000 14 H 4.259551 2.481976 2.887937 0.000000 15 C 3.845166 4.617436 4.941037 4.599408 0.000000 16 C 3.916794 3.875037 3.982556 3.260623 1.493489 17 C 3.462383 2.876989 4.347120 2.744825 2.305862 18 C 3.027033 3.165649 5.431923 3.995078 2.274932 19 O 3.347471 4.267983 5.727129 4.925441 1.409711 20 H 4.733739 4.513825 3.616502 3.283528 2.262720 21 H 3.945702 2.574685 4.390120 2.112631 3.378695 22 O 3.222553 3.271941 6.341642 4.650898 3.406140 23 O 4.623515 5.726835 5.501015 5.637843 1.218058 16 17 18 19 20 16 C 0.000000 17 C 1.356739 0.000000 18 C 2.305859 1.493487 0.000000 19 O 2.353626 2.353627 1.409711 0.000000 20 H 1.090066 2.223262 3.378691 3.377221 0.000000 21 H 2.223263 1.090065 2.262716 3.377222 2.767411 22 O 3.508597 2.505183 1.218058 2.241657 4.565802 23 O 2.505186 3.508601 3.406140 2.241657 2.922002 21 22 23 21 H 0.000000 22 O 2.921994 0.000000 23 O 4.565809 4.447661 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): 1.2266968 0.8247458 0.6342666 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 464.8621867519 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000268 0.000000 0.000062 Rot= 1.000000 0.000000 -0.000039 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) = -0.718007415966E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-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 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=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.01D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.77D-04 Max=4.30D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.58D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.75D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.37D-06 Max=5.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.04D-07 Max=7.90D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.40D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=1.90D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.64D-09 Max=3.56D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002277584 0.000007184 0.001117395 2 6 0.002277847 -0.000007787 0.001117078 3 6 0.007121064 -0.001190257 0.005270140 4 6 0.000084040 -0.000270588 -0.000231835 5 6 0.000083001 0.000270699 -0.000232488 6 6 0.007119941 0.001189390 0.005268983 7 1 0.000319175 -0.000005214 -0.000492318 8 1 -0.000357746 0.000057144 0.000183255 9 1 0.001084639 -0.000148165 0.000773055 10 1 -0.000205924 0.000030291 -0.000160594 11 1 -0.000206099 -0.000030269 -0.000160705 12 1 0.001084511 0.000148034 0.000772883 13 1 0.000319265 0.000005141 -0.000492488 14 1 -0.000357653 -0.000057127 0.000183301 15 6 -0.003076194 0.000099108 -0.001974139 16 6 -0.006452373 0.000212899 -0.006418406 17 6 -0.006452749 -0.000212501 -0.006418596 18 6 -0.003076373 -0.000098712 -0.001973770 19 8 -0.000657406 0.000000175 0.002218452 20 1 -0.000282548 -0.000018779 -0.000168951 21 1 -0.000282629 0.000018802 -0.000169032 22 8 -0.000181801 0.000241220 0.000994818 23 8 -0.000181574 -0.000240687 0.000993964 ------------------------------------------------------------------- Cartesian Forces: Max 0.007121064 RMS 0.002340217 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 = 0.000000302 at pt 68 Maximum DWI gradient std dev = 0.004173679 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.58759 # 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 2.504277 0.761274 -0.513750 2 6 0 2.504238 -0.761409 -0.513706 3 6 0 1.534171 -1.398101 0.411958 4 6 0 0.930708 -0.722119 1.411410 5 6 0 0.930791 0.722148 1.411412 6 6 0 1.534306 1.398064 0.411947 7 1 0 3.526880 1.119269 -0.200809 8 1 0 2.351258 -1.140669 -1.559736 9 1 0 1.412890 -2.487622 0.302837 10 1 0 0.335820 -1.235123 2.183095 11 1 0 0.335981 1.235218 2.183113 12 1 0 1.413139 2.487598 0.302830 13 1 0 3.526799 -1.119440 -0.200669 14 1 0 2.351241 1.140484 -1.559789 15 6 0 -1.427736 -1.137256 -0.276588 16 6 0 -0.329540 -0.677843 -1.179099 17 6 0 -0.329520 0.677854 -1.179099 18 6 0 -1.427712 1.137298 -0.276602 19 8 0 -2.083164 0.000031 0.237631 20 1 0 0.262781 -1.384426 -1.760442 21 1 0 0.262827 1.384422 -1.760433 22 8 0 -1.865291 2.224207 0.055957 23 8 0 -1.865324 -2.224153 0.056000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522683 0.000000 3 C 2.541838 1.484339 0.000000 4 C 2.895310 2.486688 1.349083 0.000000 5 C 2.486692 2.895300 2.420420 1.444267 0.000000 6 C 1.484338 2.541836 2.796165 2.420421 1.349083 7 H 1.127745 2.163481 3.268566 3.567922 3.081662 8 H 2.175980 1.123129 2.149762 3.319767 3.783587 9 H 3.523247 2.199453 1.101668 2.139728 3.429866 10 H 3.995095 3.492733 2.144653 1.101164 2.186412 11 H 3.492735 3.995084 3.392200 2.186411 1.101164 12 H 2.199450 3.523248 3.889115 3.429865 2.139726 13 H 2.163482 1.127745 2.103219 3.081616 3.567844 14 H 1.123129 2.175982 3.316595 3.783548 3.319747 15 C 4.372801 3.957007 3.052053 2.929835 3.445196 16 C 3.247194 2.912050 2.554144 2.881133 3.202992 17 C 2.912053 3.247216 3.211603 3.202942 2.881161 18 C 3.957041 4.372818 3.959181 3.445136 2.929894 19 O 4.710487 4.710474 3.882046 3.314013 3.314082 20 H 3.344036 2.639437 2.517129 3.308387 3.865818 21 H 2.639438 3.344076 3.752071 3.865769 3.308381 22 O 4.643045 5.322707 4.980381 4.282021 3.451306 23 O 5.322669 4.642980 3.516481 3.451237 4.282066 6 7 8 9 10 6 C 0.000000 7 H 2.103223 0.000000 8 H 3.316641 2.887228 0.000000 9 H 3.889113 4.210971 2.482739 0.000000 10 H 3.392199 4.626989 4.252023 2.502839 0.000000 11 H 2.144652 3.984766 4.869815 4.307518 2.470341 12 H 1.101668 2.567854 4.184918 4.975220 4.307513 13 H 3.268509 2.238708 1.797056 2.567889 3.984729 14 H 2.149761 1.797054 2.281153 4.184858 4.869766 15 C 3.959245 5.444801 3.990899 3.198183 3.028159 16 C 3.211657 4.365620 2.746957 2.916762 3.472408 17 C 2.554207 4.002963 3.261668 3.905427 3.925112 18 C 3.052155 4.955204 4.595234 4.641639 3.845587 19 O 3.882136 5.737379 4.918925 4.291278 3.340946 20 H 3.752106 4.399464 2.112211 2.607089 3.947039 21 H 2.517157 3.627227 3.282973 4.535687 4.734846 22 O 3.516604 5.510201 5.631353 5.745324 4.619153 23 O 4.980426 6.349826 4.643717 3.298035 3.216792 11 12 13 14 15 11 H 0.000000 12 H 2.502836 0.000000 13 H 4.626894 4.210913 0.000000 14 H 4.252007 2.482761 2.887283 0.000000 15 C 3.845707 4.641752 4.955149 4.595146 0.000000 16 C 3.925200 3.905517 4.002960 3.261568 1.493860 17 C 3.472465 2.916873 4.365637 2.746895 2.305478 18 C 3.028267 3.198357 5.444797 3.990873 2.274553 19 O 3.341086 4.291432 5.737335 4.918873 1.409762 20 H 4.734926 4.535746 3.627248 3.282849 2.262910 21 H 3.947046 2.607158 4.399512 2.112164 3.379150 22 O 3.216907 3.298246 6.349840 4.643730 3.406094 23 O 4.619264 5.745420 5.510106 5.631251 1.217967 16 17 18 19 20 16 C 0.000000 17 C 1.355697 0.000000 18 C 2.305475 1.493859 0.000000 19 O 2.354110 2.354111 1.409763 0.000000 20 H 1.089983 2.223011 3.379147 3.378236 0.000000 21 H 2.223013 1.089983 2.262907 3.378236 2.768848 22 O 3.507961 2.505027 1.217967 2.242195 4.566205 23 O 2.505030 3.507964 3.406094 2.242194 2.921205 21 22 23 21 H 0.000000 22 O 2.921197 0.000000 23 O 4.566210 4.448360 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): 1.2236605 0.8202987 0.6320996 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 464.3762256115 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000281 0.000000 0.000060 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) = -0.732700955205E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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 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=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.99D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=4.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=9.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=5.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.86D-07 Max=7.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.35D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=1.81D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=3.50D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002265820 0.000006404 0.001082841 2 6 0.002266004 -0.000006919 0.001082565 3 6 0.006382974 -0.000918252 0.004635032 4 6 0.000220386 -0.000201092 -0.000194794 5 6 0.000219504 0.000201194 -0.000195333 6 6 0.006382128 0.000917540 0.004634160 7 1 0.000288385 -0.000000466 -0.000420828 8 1 -0.000294285 0.000051159 0.000180248 9 1 0.000981257 -0.000105931 0.000699861 10 1 -0.000152169 0.000020846 -0.000134041 11 1 -0.000152324 -0.000020832 -0.000134142 12 1 0.000981149 0.000105823 0.000699718 13 1 0.000288452 0.000000400 -0.000420958 14 1 -0.000294218 -0.000051144 0.000180290 15 6 -0.002842623 0.000067172 -0.001786032 16 6 -0.005872402 0.000158948 -0.005679215 17 6 -0.005872823 -0.000158607 -0.005679545 18 6 -0.002842833 -0.000066826 -0.001785873 19 8 -0.000678318 0.000000151 0.001829667 20 1 -0.000300262 -0.000008780 -0.000209599 21 1 -0.000300342 0.000008798 -0.000209691 22 8 -0.000336799 0.000171025 0.000913245 23 8 -0.000336663 -0.000170610 0.000912424 ------------------------------------------------------------------- Cartesian Forces: Max 0.006382974 RMS 0.002102015 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 = 0.000000361 at pt 68 Maximum DWI gradient std dev = 0.004368975 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.84640 # 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 2.509248 0.761224 -0.511345 2 6 0 2.509210 -0.761361 -0.511302 3 6 0 1.547720 -1.399867 0.421666 4 6 0 0.931339 -0.722533 1.411070 5 6 0 0.931420 0.722562 1.411070 6 6 0 1.547854 1.399829 0.421654 7 1 0 3.535275 1.119630 -0.210769 8 1 0 2.344029 -1.139670 -1.556028 9 1 0 1.437471 -2.491334 0.320238 10 1 0 0.332196 -1.234721 2.180029 11 1 0 0.332354 1.234817 2.180044 12 1 0 1.437718 2.491307 0.320228 13 1 0 3.535197 -1.119802 -0.210632 14 1 0 2.344014 1.139486 -1.556080 15 6 0 -1.433802 -1.137105 -0.280374 16 6 0 -0.342084 -0.677400 -1.191098 17 6 0 -0.342064 0.677412 -1.191098 18 6 0 -1.433779 1.137148 -0.280387 19 8 0 -2.084371 0.000031 0.240422 20 1 0 0.255083 -1.384844 -1.766304 21 1 0 0.255126 1.384841 -1.766297 22 8 0 -1.866000 2.224487 0.057432 23 8 0 -1.866034 -2.224432 0.057474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522585 0.000000 3 C 2.542707 1.484110 0.000000 4 C 2.896034 2.487307 1.348194 0.000000 5 C 2.487311 2.896025 2.421456 1.445095 0.000000 6 C 1.484110 2.542705 2.799695 2.421457 1.348193 7 H 1.127622 2.163621 3.270812 3.578325 3.093232 8 H 2.175330 1.123323 2.147809 3.312607 3.777174 9 H 3.524113 2.198383 1.101700 2.138865 3.431491 10 H 3.995854 3.493812 2.143971 1.101184 2.186624 11 H 3.493814 3.995844 3.392723 2.186624 1.101184 12 H 2.198380 3.524115 3.894050 3.431491 2.138863 13 H 2.163622 1.127622 2.104352 3.093188 3.578250 14 H 1.123324 2.175332 3.315701 3.777134 3.312586 15 C 4.382311 3.967601 3.074310 2.937132 3.451612 16 C 3.265241 2.932413 2.587340 2.897399 3.217605 17 C 2.932418 3.265265 3.238423 3.217558 2.897426 18 C 3.967635 4.382330 3.977268 3.451554 2.937189 19 O 4.716557 4.716544 3.896749 3.314667 3.314734 20 H 3.355860 2.654214 2.541329 3.315371 3.872248 21 H 2.654218 3.355904 3.769958 3.872203 3.315366 22 O 4.648381 5.327402 4.992204 4.282800 3.451620 23 O 5.327363 4.648316 3.530760 3.451553 4.282843 6 7 8 9 10 6 C 0.000000 7 H 2.104356 0.000000 8 H 3.315746 2.886732 0.000000 9 H 3.894049 4.209728 2.483791 0.000000 10 H 3.392722 4.638814 4.244364 2.501905 0.000000 11 H 2.143970 3.998495 4.862434 4.308638 2.469538 12 H 1.101700 2.561875 4.186375 4.982641 4.308635 13 H 3.270757 2.239432 1.797044 2.561908 3.998459 14 H 2.147808 1.797042 2.279156 4.186316 4.862384 15 C 3.977329 5.457969 3.987394 3.230926 3.030158 16 C 3.238474 4.384549 2.749922 2.956571 3.482780 17 C 2.587401 4.023725 3.263443 3.935967 3.933875 18 C 3.074410 4.969573 4.591622 4.665909 3.846827 19 O 3.896837 5.747825 4.912930 4.314701 3.335638 20 H 3.769989 4.410413 2.113770 2.641216 3.949940 21 H 2.541358 3.639970 3.283426 4.558103 4.737250 22 O 3.530881 5.519639 5.625403 5.763763 4.615583 23 O 4.992246 6.358368 4.637319 3.324670 3.212006 11 12 13 14 15 11 H 0.000000 12 H 2.501903 0.000000 13 H 4.638724 4.209672 0.000000 14 H 4.244348 2.483812 2.886785 0.000000 15 C 3.846944 4.666019 4.969519 4.591534 0.000000 16 C 3.933959 3.936052 4.023722 3.263343 1.494187 17 C 3.482835 2.956678 4.384569 2.749862 2.305164 18 C 3.030262 3.231097 5.457967 3.987370 2.274253 19 O 3.335774 4.314851 5.747783 4.912878 1.409803 20 H 4.737326 4.558157 3.639988 3.283302 2.263117 21 H 3.949947 2.641283 4.410464 2.113727 3.379447 22 O 3.212116 3.324878 6.358385 4.637334 3.406055 23 O 4.615692 5.763855 5.519545 5.625300 1.217886 16 17 18 19 20 16 C 0.000000 17 C 1.354812 0.000000 18 C 2.305163 1.494186 0.000000 19 O 2.354511 2.354512 1.409804 0.000000 20 H 1.089930 2.222689 3.379445 3.379034 0.000000 21 H 2.222691 1.089930 2.263113 3.379034 2.769686 22 O 3.507435 2.504925 1.217885 2.242628 4.566430 23 O 2.504928 3.507437 3.406055 2.242627 2.920652 21 22 23 21 H 0.000000 22 O 2.920646 0.000000 23 O 4.566434 4.448920 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): 1.2207385 0.8156844 0.6298446 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 463.8810584836 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000289 0.000000 0.000057 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) = -0.745924976680E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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 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=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.97D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=4.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=9.31D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.35D-06 Max=5.19D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.69D-07 Max=6.98D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.30D-07 Max=1.45D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=1.75D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.15D-09 Max=3.42D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002226340 0.000007620 0.001049670 2 6 0.002226472 -0.000008051 0.001049438 3 6 0.005735373 -0.000714242 0.004089936 4 6 0.000367647 -0.000152483 -0.000150479 5 6 0.000366917 0.000152567 -0.000150921 6 6 0.005734733 0.000713650 0.004089273 7 1 0.000261585 0.000001836 -0.000356665 8 1 -0.000238305 0.000045162 0.000175493 9 1 0.000879438 -0.000072540 0.000627423 10 1 -0.000108375 0.000014991 -0.000111834 11 1 -0.000108509 -0.000014981 -0.000111922 12 1 0.000879348 0.000072451 0.000627306 13 1 0.000261636 -0.000001893 -0.000356763 14 1 -0.000238257 -0.000045148 0.000175530 15 6 -0.002614007 0.000043160 -0.001598043 16 6 -0.005365797 0.000119859 -0.005050736 17 6 -0.005366228 -0.000119565 -0.005051135 18 6 -0.002614237 -0.000042860 -0.001598022 19 8 -0.000717743 0.000000133 0.001476923 20 1 -0.000310179 -0.000002117 -0.000237261 21 1 -0.000310258 0.000002132 -0.000237359 22 8 -0.000473828 0.000110380 0.000825454 23 8 -0.000473767 -0.000110061 0.000824692 ------------------------------------------------------------------- Cartesian Forces: Max 0.005735373 RMS 0.001895643 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 = 0.000000367 at pt 68 Maximum DWI gradient std dev = 0.004595442 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.10521 # 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 2.514634 0.761178 -0.508762 2 6 0 2.514595 -0.761315 -0.508720 3 6 0 1.561225 -1.401387 0.431155 4 6 0 0.932397 -0.722871 1.410826 5 6 0 0.932476 0.722901 1.410825 6 6 0 1.561357 1.401348 0.431141 7 1 0 3.543759 1.120048 -0.220068 8 1 0 2.337542 -1.138721 -1.552030 9 1 0 1.461799 -2.494611 0.337442 10 1 0 0.329385 -1.234398 2.177219 11 1 0 0.329539 1.234494 2.177232 12 1 0 1.462044 2.494581 0.337428 13 1 0 3.543683 -1.120222 -0.219933 14 1 0 2.337528 1.138537 -1.552081 15 6 0 -1.439975 -1.136988 -0.284116 16 6 0 -0.354790 -0.677020 -1.202957 17 6 0 -0.354772 0.677033 -1.202958 18 6 0 -1.439952 1.137032 -0.284130 19 8 0 -2.085786 0.000031 0.242900 20 1 0 0.246245 -1.385018 -1.773379 21 1 0 0.246286 1.385015 -1.773375 22 8 0 -1.867018 2.224695 0.058900 23 8 0 -1.867052 -2.224639 0.058941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522492 0.000000 3 C 2.543446 1.483904 0.000000 4 C 2.896669 2.487868 1.347429 0.000000 5 C 2.487871 2.896662 2.422329 1.445772 0.000000 6 C 1.483904 2.543445 2.802736 2.422330 1.347429 7 H 1.127489 2.163799 3.272945 3.588228 3.104245 8 H 2.174715 1.123512 2.145852 3.305432 3.770724 9 H 3.524866 2.197427 1.101728 2.138102 3.432887 10 H 3.996515 3.494742 2.143375 1.101200 2.186801 11 H 3.494744 3.996507 3.393186 2.186801 1.101200 12 H 2.197424 3.524868 3.898358 3.432887 2.138101 13 H 2.163800 1.127490 2.105494 3.104203 3.588157 14 H 1.123512 2.174716 3.314677 3.770683 3.305410 15 C 4.392315 3.978719 3.096566 2.944906 3.458401 16 C 3.283887 2.953379 2.620333 2.913900 3.232444 17 C 2.953384 3.283912 3.265150 3.232399 2.913928 18 C 3.978753 4.392335 3.995281 3.458346 2.944961 19 O 4.723156 4.723144 3.911535 3.316032 3.316097 20 H 3.369124 2.670915 2.566985 3.323914 3.879870 21 H 2.670921 3.369171 3.788543 3.879829 3.323911 22 O 4.654352 5.332634 5.003988 4.283990 3.452573 23 O 5.332594 4.654287 3.545331 3.452508 4.284033 6 7 8 9 10 6 C 0.000000 7 H 2.105497 0.000000 8 H 3.314722 2.886368 0.000000 9 H 3.898357 4.208460 2.485049 0.000000 10 H 3.393185 4.650012 4.236644 2.501055 0.000000 11 H 2.143374 4.011404 4.855062 4.309648 2.468893 12 H 1.101728 2.556107 4.187772 4.989192 4.309645 13 H 3.272893 2.240271 1.797109 2.556140 4.011369 14 H 2.145851 1.797107 2.277258 4.187715 4.855012 15 C 3.995340 5.471373 3.984626 3.263397 3.032869 16 C 3.265197 4.403887 2.753847 2.996074 3.493473 17 C 2.620393 4.044858 3.266094 3.966369 3.942999 18 C 3.096665 4.984152 4.588691 4.689918 3.848698 19 O 3.911621 5.758520 4.907582 4.337918 3.331434 20 H 3.788570 4.422865 2.117353 2.676627 3.954343 21 H 2.567016 3.654628 3.285056 4.580886 4.740826 22 O 3.545451 5.529429 5.620141 5.781907 4.612677 23 O 5.004029 6.367233 4.631744 3.351372 3.208116 11 12 13 14 15 11 H 0.000000 12 H 2.501053 0.000000 13 H 4.649926 4.208406 0.000000 14 H 4.236627 2.485070 2.886420 0.000000 15 C 3.848811 4.690024 4.984099 4.588603 0.000000 16 C 3.943079 3.966451 4.044855 3.265993 1.494478 17 C 3.493527 2.996179 4.403909 2.753788 2.304910 18 C 3.032969 3.263565 5.471374 3.984602 2.274020 19 O 3.331566 4.338065 5.758480 4.907531 1.409834 20 H 4.740898 4.580935 3.654642 3.284930 2.263351 21 H 3.954351 2.676695 4.422920 2.117313 3.379625 22 O 3.208222 3.351577 6.367252 4.631761 3.406015 23 O 4.612783 5.781995 5.529336 5.620039 1.217812 16 17 18 19 20 16 C 0.000000 17 C 1.354054 0.000000 18 C 2.304909 1.494476 0.000000 19 O 2.354835 2.354835 1.409834 0.000000 20 H 1.089901 2.222308 3.379623 3.379661 0.000000 21 H 2.222310 1.089901 2.263348 3.379661 2.770033 22 O 3.507003 2.504882 1.217812 2.242954 4.566525 23 O 2.504884 3.507005 3.406015 2.242954 2.920340 21 22 23 21 H 0.000000 22 O 2.920334 0.000000 23 O 4.566528 4.449333 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): 1.2179191 0.8109065 0.6275001 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 463.3764943703 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000294 0.000000 0.000053 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) = -0.757871991100E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-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 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=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=4.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=8.92D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.34D-06 Max=5.00D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.52D-07 Max=6.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.26D-07 Max=1.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=1.70D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.91D-09 Max=3.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002168519 0.000009490 0.001017461 2 6 0.002168617 -0.000009847 0.001017274 3 6 0.005169453 -0.000560585 0.003624013 4 6 0.000515673 -0.000117774 -0.000096205 5 6 0.000515080 0.000117838 -0.000096561 6 6 0.005168970 0.000560091 0.003623507 7 1 0.000238491 0.000002937 -0.000300939 8 1 -0.000190493 0.000039787 0.000169486 9 1 0.000784252 -0.000047250 0.000559461 10 1 -0.000071944 0.000011419 -0.000092311 11 1 -0.000072055 -0.000011413 -0.000092387 12 1 0.000784179 0.000047178 0.000559366 13 1 0.000238531 -0.000002985 -0.000301011 14 1 -0.000190461 -0.000039775 0.000169518 15 6 -0.002403484 0.000026099 -0.001427101 16 6 -0.004924810 0.000090928 -0.004518865 17 6 -0.004925227 -0.000090674 -0.004519281 18 6 -0.002403712 -0.000025837 -0.001427165 19 8 -0.000763209 0.000000115 0.001171300 20 1 -0.000315249 0.000002012 -0.000255710 21 1 -0.000315325 -0.000001999 -0.000255808 22 8 -0.000587903 0.000060252 0.000736322 23 8 -0.000587894 -0.000060006 0.000735635 ------------------------------------------------------------------- Cartesian Forces: Max 0.005169453 RMS 0.001718482 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 = 0.000000345 at pt 68 Maximum DWI gradient std dev = 0.004785236 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.36402 # 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 2.520394 0.761136 -0.506005 2 6 0 2.520356 -0.761274 -0.505963 3 6 0 1.574661 -1.402703 0.440424 4 6 0 0.933952 -0.723149 1.410726 5 6 0 0.934030 0.723179 1.410724 6 6 0 1.574792 1.402662 0.440409 7 1 0 3.552317 1.120503 -0.228679 8 1 0 2.331809 -1.137821 -1.547767 9 1 0 1.485675 -2.497472 0.354307 10 1 0 0.327399 -1.234124 2.174708 11 1 0 0.327550 1.234220 2.174719 12 1 0 1.485918 2.497440 0.354291 13 1 0 3.552241 -1.120679 -0.228546 14 1 0 2.331796 1.137637 -1.547817 15 6 0 -1.446233 -1.136899 -0.287802 16 6 0 -0.367656 -0.676694 -1.214693 17 6 0 -0.367638 0.676707 -1.214695 18 6 0 -1.446211 1.136943 -0.287817 19 8 0 -2.087434 0.000031 0.245055 20 1 0 0.236323 -1.384997 -1.781594 21 1 0 0.236362 1.384995 -1.781594 22 8 0 -1.868346 2.224830 0.060335 23 8 0 -1.868379 -2.224774 0.060375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522411 0.000000 3 C 2.544080 1.483718 0.000000 4 C 2.897198 2.488338 1.346768 0.000000 5 C 2.488341 2.897192 2.423069 1.446328 0.000000 6 C 1.483718 2.544078 2.805365 2.423069 1.346768 7 H 1.127351 2.164005 3.274964 3.597573 3.114632 8 H 2.174137 1.123696 2.143908 3.298278 3.764276 9 H 3.525522 2.196591 1.101750 2.137437 3.434082 10 H 3.997062 3.495517 2.142853 1.101213 2.186940 11 H 3.495519 3.997055 3.393586 2.186939 1.101213 12 H 2.196588 3.525524 3.902103 3.434082 2.137436 13 H 2.164006 1.127351 2.106628 3.114591 3.597505 14 H 1.123696 2.174138 3.313561 3.764235 3.298255 15 C 4.402758 3.990302 3.118776 2.953213 3.465622 16 C 3.303093 2.974905 2.653129 2.930727 3.247590 17 C 2.974911 3.303120 3.291792 3.247548 2.930755 18 C 3.990337 4.402779 4.013203 3.465568 2.953267 19 O 4.730269 4.730258 3.926419 3.318215 3.318278 20 H 3.383784 2.689437 2.593998 3.334012 3.888714 21 H 2.689447 3.383834 3.807843 3.888677 3.334012 22 O 4.660920 5.338372 5.015751 4.285675 3.454246 23 O 5.338330 4.660854 3.560163 3.454183 4.285716 6 7 8 9 10 6 C 0.000000 7 H 2.106632 0.000000 8 H 3.313605 2.886115 0.000000 9 H 3.902102 4.207210 2.486459 0.000000 10 H 3.393585 4.660539 4.228918 2.500302 0.000000 11 H 2.142852 4.023478 4.847735 4.310531 2.468343 12 H 1.101750 2.550649 4.189091 4.994912 4.310528 13 H 3.274913 2.241182 1.797246 2.550680 4.023444 14 H 2.143907 1.797245 2.275458 4.189035 4.847684 15 C 4.013260 5.484966 3.982601 3.295383 3.036310 16 C 3.291836 4.423610 2.758748 3.035100 3.504549 17 C 2.653190 4.066353 3.269628 3.996492 3.952518 18 C 3.118874 4.998904 4.586443 4.713518 3.851191 19 O 3.926504 5.769459 4.902920 4.360798 3.328380 20 H 3.807866 4.436766 2.122930 2.713034 3.960225 21 H 2.594032 3.671111 3.287883 4.603955 4.745565 22 O 3.560282 5.539553 5.615578 5.799656 4.610447 23 O 5.015789 6.376392 4.627005 3.377934 3.205188 11 12 13 14 15 11 H 0.000000 12 H 2.500300 0.000000 13 H 4.660457 4.207157 0.000000 14 H 4.228901 2.486481 2.886166 0.000000 15 C 3.851301 4.713620 4.998851 4.586355 0.000000 16 C 3.952595 3.996570 4.066350 3.269527 1.494738 17 C 3.504602 3.035203 4.423635 2.758690 2.304705 18 C 3.036407 3.295548 5.484970 3.982579 2.273842 19 O 3.328508 4.360943 5.769421 4.902869 1.409853 20 H 4.745633 4.604000 3.671122 3.287757 2.263617 21 H 3.960234 2.713103 4.436825 2.122895 3.379717 22 O 3.205290 3.378137 6.376413 4.627022 3.405966 23 O 4.610552 5.799741 5.539461 5.615475 1.217746 16 17 18 19 20 16 C 0.000000 17 C 1.353401 0.000000 18 C 2.304703 1.494737 0.000000 19 O 2.355091 2.355091 1.409854 0.000000 20 H 1.089891 2.221884 3.379716 3.380157 0.000000 21 H 2.221885 1.089891 2.263615 3.380156 2.769992 22 O 3.506652 2.504897 1.217746 2.243179 4.566529 23 O 2.504899 3.506653 3.405966 2.243178 2.920248 21 22 23 21 H 0.000000 22 O 2.920243 0.000000 23 O 4.566532 4.449604 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): 1.2151867 0.8059724 0.6250681 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 462.8624242187 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000296 0.000000 0.000048 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) = -0.768720667799E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-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 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=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=4.50D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=8.56D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.32D-06 Max=4.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.37D-07 Max=6.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.22D-07 Max=1.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.65D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.90D-09 Max=3.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002098391 0.000011179 0.000984875 2 6 0.002098471 -0.000011472 0.000984730 3 6 0.004676097 -0.000443188 0.003226787 4 6 0.000657144 -0.000092310 -0.000031516 5 6 0.000656678 0.000092353 -0.000031799 6 6 0.004675728 0.000442772 0.003226399 7 1 0.000218579 0.000003488 -0.000253558 8 1 -0.000150492 0.000035173 0.000162613 9 1 0.000698079 -0.000028703 0.000497749 10 1 -0.000041042 0.000009182 -0.000074362 11 1 -0.000041132 -0.000009178 -0.000074423 12 1 0.000698020 0.000028643 0.000497674 13 1 0.000218612 -0.000003527 -0.000253610 14 1 -0.000150472 -0.000035164 0.000162641 15 6 -0.002216664 0.000014467 -0.001280359 16 6 -0.004541825 0.000069154 -0.004069959 17 6 -0.004542212 -0.000068934 -0.004070364 18 6 -0.002216885 -0.000014243 -0.001280461 19 8 -0.000805644 0.000000101 0.000915274 20 1 -0.000317153 0.000004375 -0.000267209 21 1 -0.000317227 -0.000004363 -0.000267303 22 8 -0.000677512 0.000020714 0.000648393 23 8 -0.000677541 -0.000020519 0.000647791 ------------------------------------------------------------------- Cartesian Forces: Max 0.004676097 RMS 0.001567245 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 = 0.000000307 at pt 68 Maximum DWI gradient std dev = 0.004903299 at pt 71 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.62282 # 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 2.526482 0.761102 -0.503087 2 6 0 2.526445 -0.761240 -0.503046 3 6 0 1.587996 -1.403842 0.449476 4 6 0 0.936058 -0.723378 1.410823 5 6 0 0.936135 0.723408 1.410821 6 6 0 1.588126 1.403800 0.449460 7 1 0 3.560924 1.120981 -0.236604 8 1 0 2.326818 -1.136966 -1.543272 9 1 0 1.508957 -2.499944 0.370731 10 1 0 0.326266 -1.233878 2.172554 11 1 0 0.326414 1.233975 2.172563 12 1 0 1.509199 2.499910 0.370712 13 1 0 3.560850 -1.121158 -0.236472 14 1 0 2.326805 1.136783 -1.543321 15 6 0 -1.452567 -1.136832 -0.291435 16 6 0 -0.380671 -0.676411 -1.226316 17 6 0 -0.380655 0.676425 -1.226320 18 6 0 -1.452545 1.136876 -0.291450 19 8 0 -2.089321 0.000031 0.246894 20 1 0 0.225377 -1.384831 -1.790869 21 1 0 0.225414 1.384829 -1.790871 22 8 0 -1.869970 2.224899 0.061711 23 8 0 -1.870004 -2.224842 0.061750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522342 0.000000 3 C 2.544625 1.483550 0.000000 4 C 2.897617 2.488706 1.346195 0.000000 5 C 2.488709 2.897611 2.423695 1.446786 0.000000 6 C 1.483550 2.544624 2.807642 2.423696 1.346195 7 H 1.127207 2.164231 3.276871 3.606328 3.124354 8 H 2.173594 1.123874 2.141991 3.291193 3.757879 9 H 3.526094 2.195873 1.101766 2.136865 3.435100 10 H 3.997493 3.496141 2.142392 1.101222 2.187041 11 H 3.496143 3.997487 3.393920 2.187040 1.101222 12 H 2.195871 3.526095 3.905342 3.435100 2.136864 13 H 2.164232 1.127207 2.107745 3.124315 3.606262 14 H 1.123874 2.173596 3.312379 3.757838 3.291169 15 C 4.413590 4.002297 3.140902 2.962120 3.473336 16 C 3.322807 2.996938 2.685719 2.947963 3.263122 17 C 2.996945 3.322835 3.318341 3.263082 2.947991 18 C 4.002331 4.413613 4.031019 3.473285 2.962174 19 O 4.737863 4.737852 3.941391 3.321291 3.321353 20 H 3.399778 2.709661 2.622258 3.345657 3.898803 21 H 2.709675 3.399831 3.827855 3.898769 3.345659 22 O 4.668029 5.344571 5.027490 4.287918 3.456704 23 O 5.344529 4.667964 3.575211 3.456643 4.287959 6 7 8 9 10 6 C 0.000000 7 H 2.107748 0.000000 8 H 3.312422 2.885953 0.000000 9 H 3.905341 4.206010 2.487974 0.000000 10 H 3.393920 4.670376 4.221251 2.499650 0.000000 11 H 2.142392 4.034713 4.840497 4.311283 2.467853 12 H 1.101766 2.545557 4.190311 4.999855 4.311281 13 H 3.276821 2.242138 1.797446 2.545587 4.034680 14 H 2.141990 1.797445 2.273749 4.190257 4.840446 15 C 4.031073 5.498710 3.981312 3.326734 3.040544 16 C 3.318383 4.443683 2.764611 3.073520 3.516084 17 C 2.685779 4.088179 3.274028 4.026230 3.962491 18 C 3.140999 5.013794 4.584867 4.736607 3.854343 19 O 3.941474 5.780620 4.898954 4.383243 3.326524 20 H 3.827874 4.452045 2.130445 2.750194 3.967579 21 H 2.622294 3.689308 3.291908 4.627253 4.751477 22 O 3.575330 5.549977 5.611697 5.816940 4.608932 23 O 5.027527 6.385807 4.623082 3.404193 3.203296 11 12 13 14 15 11 H 0.000000 12 H 2.499648 0.000000 13 H 4.670297 4.205958 0.000000 14 H 4.221233 2.487995 2.886003 0.000000 15 C 3.854450 4.736706 5.013742 4.584778 0.000000 16 C 3.962565 4.026304 4.088176 3.273926 1.494974 17 C 3.516136 3.073622 4.443711 2.764554 2.304540 18 C 3.040638 3.326897 5.498715 3.981290 2.273708 19 O 3.326649 4.383386 5.780583 4.898902 1.409863 20 H 4.751541 4.627294 3.689316 3.291780 2.263913 21 H 3.967590 2.750264 4.452108 2.130412 3.379748 22 O 3.203394 3.404393 6.385830 4.623100 3.405903 23 O 4.609035 5.817023 5.549886 5.611593 1.217686 16 17 18 19 20 16 C 0.000000 17 C 1.352837 0.000000 18 C 2.304539 1.494973 0.000000 19 O 2.355293 2.355294 1.409863 0.000000 20 H 1.089896 2.221434 3.379747 3.380555 0.000000 21 H 2.221435 1.089896 2.263911 3.380554 2.769660 22 O 3.506369 2.504966 1.217686 2.243311 4.566474 23 O 2.504968 3.506371 3.405903 2.243310 2.920349 21 22 23 21 H 0.000000 22 O 2.920345 0.000000 23 O 4.566476 4.449741 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): 1.2125230 0.8008935 0.6225537 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 462.3389431036 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000297 0.000000 0.000044 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) = -0.778630289049E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-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 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=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.73D-04 Max=4.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=8.23D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.30D-06 Max=4.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.23D-07 Max=6.04D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 52 RMS=1.18D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.61D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.87D-09 Max=3.13D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002019876 0.000012315 0.000950904 2 6 0.002019951 -0.000012554 0.000950797 3 6 0.004246295 -0.000351866 0.002888429 4 6 0.000787563 -0.000073031 0.000042319 5 6 0.000787201 0.000073055 0.000042102 6 6 0.004246014 0.000351513 0.002888131 7 1 0.000201284 0.000003777 -0.000213802 8 1 -0.000117470 0.000031239 0.000155183 9 1 0.000621558 -0.000015461 0.000442810 10 1 -0.000014455 0.000007673 -0.000057375 11 1 -0.000014526 -0.000007671 -0.000057424 12 1 0.000621510 0.000015411 0.000442751 13 1 0.000201312 -0.000003807 -0.000213838 14 1 -0.000117460 -0.000031231 0.000155208 15 6 -0.002054080 0.000006786 -0.001158606 16 6 -0.004209526 0.000052532 -0.003691501 17 6 -0.004209879 -0.000052341 -0.003691876 18 6 -0.002054281 -0.000006592 -0.001158725 19 8 -0.000839531 0.000000087 0.000705986 20 1 -0.000316879 0.000005607 -0.000273274 21 1 -0.000316949 -0.000005597 -0.000273361 22 8 -0.000743739 -0.000008915 0.000562840 23 8 -0.000743791 0.000009071 0.000562322 ------------------------------------------------------------------- Cartesian Forces: Max 0.004246295 RMS 0.001438397 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 = 0.000000264 at pt 68 Maximum DWI gradient std dev = 0.004934624 at pt 71 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.88163 # 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 2.532848 0.761073 -0.500027 2 6 0 2.532810 -0.761212 -0.499986 3 6 0 1.601200 -1.404825 0.458313 4 6 0 0.938752 -0.723567 1.411177 5 6 0 0.938827 0.723597 1.411174 6 6 0 1.601329 1.404783 0.458295 7 1 0 3.569554 1.121472 -0.243863 8 1 0 2.322538 -1.136154 -1.538583 9 1 0 1.531542 -2.502059 0.386641 10 1 0 0.326015 -1.233653 2.170828 11 1 0 0.326160 1.233749 2.170836 12 1 0 1.531782 2.502023 0.386620 13 1 0 3.569482 -1.121650 -0.243733 14 1 0 2.322525 1.135970 -1.538631 15 6 0 -1.458970 -1.136781 -0.295026 16 6 0 -0.393823 -0.676167 -1.237836 17 6 0 -0.393808 0.676181 -1.237841 18 6 0 -1.458950 1.136826 -0.295041 19 8 0 -2.091441 0.000032 0.248436 20 1 0 0.213473 -1.384561 -1.801109 21 1 0 0.213507 1.384560 -1.801115 22 8 0 -1.871871 2.224910 0.063003 23 8 0 -1.871905 -2.224853 0.063040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522285 0.000000 3 C 2.545093 1.483398 0.000000 4 C 2.897931 2.488972 1.345697 0.000000 5 C 2.488975 2.897926 2.424224 1.447164 0.000000 6 C 1.483398 2.545092 2.809608 2.424225 1.345697 7 H 1.127061 2.164472 3.278666 3.614478 3.133397 8 H 2.173085 1.124046 2.140118 3.284232 3.751586 9 H 3.526588 2.195266 1.101776 2.136377 3.435962 10 H 3.997813 3.496626 2.141987 1.101228 2.187108 11 H 3.496628 3.997808 3.394192 2.187107 1.101228 12 H 2.195264 3.526589 3.908123 3.435962 2.136377 13 H 2.164473 1.127062 2.108836 3.133359 3.614415 14 H 1.124047 2.173086 3.311153 3.751543 3.284208 15 C 4.424759 4.014645 3.162912 2.971691 3.481603 16 C 3.342967 3.019411 2.718084 2.965683 3.279109 17 C 3.019419 3.342997 3.344784 3.279071 2.965712 18 C 4.014680 4.424782 4.048709 3.481553 2.971744 19 O 4.745886 4.745875 3.956422 3.325302 3.325362 20 H 3.417025 2.731448 2.651638 3.358828 3.910145 21 H 2.731466 3.417081 3.848554 3.910115 3.358833 22 O 4.675614 5.351178 5.039194 4.290768 3.459990 23 O 5.351135 4.675549 3.590424 3.459931 4.290809 6 7 8 9 10 6 C 0.000000 7 H 2.108839 0.000000 8 H 3.311197 2.885866 0.000000 9 H 3.908122 4.204879 2.489550 0.000000 10 H 3.394192 4.679519 4.213709 2.499095 0.000000 11 H 2.141986 4.045119 4.833400 4.311909 2.467402 12 H 1.101776 2.540855 4.191424 5.004082 4.311908 13 H 3.278617 2.243123 1.797698 2.540885 4.045086 14 H 2.140116 1.797697 2.272124 4.191370 4.833348 15 C 4.048762 5.512566 3.980734 3.357353 3.045652 16 C 3.344824 4.464062 2.771400 3.111244 3.528166 17 C 2.718145 4.110294 3.279259 4.055506 3.972989 18 C 3.163009 5.028788 4.583937 4.759119 3.858210 19 O 3.956504 5.791965 4.895669 4.405175 3.325908 20 H 3.848570 4.468612 2.139808 2.787895 3.976396 21 H 2.651677 3.709083 3.297109 4.650731 4.758574 22 O 3.590541 5.560652 5.608466 5.833713 4.608177 23 O 5.039230 6.395433 4.619936 3.430016 3.202515 11 12 13 14 15 11 H 0.000000 12 H 2.499094 0.000000 13 H 4.679443 4.204827 0.000000 14 H 4.213689 2.489571 2.885916 0.000000 15 C 3.858314 4.759216 5.028736 4.583848 0.000000 16 C 3.973060 4.055577 4.110290 3.279157 1.495190 17 C 3.528217 3.111345 4.464092 2.771344 2.304409 18 C 3.045745 3.357514 5.512574 3.980712 2.273607 19 O 3.326031 4.405316 5.791930 4.895617 1.409863 20 H 4.758634 4.650767 3.709088 3.296980 2.264233 21 H 3.976409 2.787967 4.468679 2.139779 3.379740 22 O 3.202609 3.430215 6.395457 4.619954 3.405824 23 O 4.608278 5.833794 5.560562 5.608362 1.217632 16 17 18 19 20 16 C 0.000000 17 C 1.352348 0.000000 18 C 2.304409 1.495190 0.000000 19 O 2.355453 2.355453 1.409863 0.000000 20 H 1.089912 2.220973 3.379739 3.380883 0.000000 21 H 2.220974 1.089912 2.264231 3.380882 2.769121 22 O 3.506145 2.505080 1.217632 2.243364 4.566384 23 O 2.505081 3.506147 3.405824 2.243364 2.920607 21 22 23 21 H 0.000000 22 O 2.920603 0.000000 23 O 4.566385 4.449764 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): 1.2099083 0.7956848 0.6199649 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 461.8063859664 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000296 0.000000 0.000040 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) = -0.787738500757E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-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 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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.73D-04 Max=4.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.78D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.28D-06 Max=4.44D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.09D-07 Max=5.82D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.15D-07 Max=1.10D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.58D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=3.04D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001935676 0.000012835 0.000915228 2 6 0.001935752 -0.000013029 0.000915150 3 6 0.003871350 -0.000279686 0.002599859 4 6 0.000904690 -0.000057971 0.000122939 5 6 0.000904419 0.000057980 0.000122782 6 6 0.003871135 0.000279386 0.002599625 7 1 0.000186094 0.000003918 -0.000180682 8 1 -0.000090439 0.000027846 0.000147448 9 1 0.000554321 -0.000006261 0.000394426 10 1 0.000008622 0.000006548 -0.000041094 11 1 0.000008564 -0.000006549 -0.000041132 12 1 0.000554284 0.000006216 0.000394379 13 1 0.000186117 -0.000003943 -0.000180702 14 1 -0.000090439 -0.000027839 0.000147471 15 6 -0.001913461 0.000001861 -0.001059322 16 6 -0.003920914 0.000039691 -0.003372159 17 6 -0.003921230 -0.000039523 -0.003372498 18 6 -0.001913648 -0.000001690 -0.001059438 19 8 -0.000862233 0.000000076 0.000537901 20 1 -0.000315010 0.000006185 -0.000275048 21 1 -0.000315073 -0.000006176 -0.000275127 22 8 -0.000789256 -0.000029849 0.000480214 23 8 -0.000789323 0.000029974 0.000479780 ------------------------------------------------------------------- Cartesian Forces: Max 0.003921230 RMS 0.001328462 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 = 0.000000220 at pt 68 Maximum DWI gradient std dev = 0.004877708 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 4.14043 # 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 2.539435 0.761050 -0.496848 2 6 0 2.539398 -0.761190 -0.496806 3 6 0 1.614243 -1.405669 0.466937 4 6 0 0.942053 -0.723723 1.411842 5 6 0 0.942128 0.723752 1.411839 6 6 0 1.614371 1.405625 0.466919 7 1 0 3.578176 1.121970 -0.250490 8 1 0 2.318927 -1.135382 -1.533739 9 1 0 1.553361 -2.503848 0.401989 10 1 0 0.326670 -1.233443 2.169602 11 1 0 0.326813 1.233539 2.169608 12 1 0 1.553600 2.503810 0.401967 13 1 0 3.578104 -1.122149 -0.250359 14 1 0 2.318914 1.135198 -1.533786 15 6 0 -1.465440 -1.136742 -0.298592 16 6 0 -0.407098 -0.675955 -1.249263 17 6 0 -0.407083 0.675970 -1.249269 18 6 0 -1.465420 1.136787 -0.298608 19 8 0 -2.093776 0.000032 0.249708 20 1 0 0.200686 -1.384224 -1.812214 21 1 0 0.200717 1.384223 -1.812222 22 8 0 -1.874020 2.224875 0.064185 23 8 0 -1.874054 -2.224817 0.064221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522240 0.000000 3 C 2.545492 1.483262 0.000000 4 C 2.898150 2.489147 1.345264 0.000000 5 C 2.489149 2.898146 2.424668 1.447475 0.000000 6 C 1.483262 2.545492 2.811294 2.424668 1.345264 7 H 1.126915 2.164722 3.280350 3.622026 3.141761 8 H 2.172607 1.124214 2.138303 3.277452 3.745448 9 H 3.527011 2.194757 1.101781 2.135965 3.436685 10 H 3.998035 3.496987 2.141629 1.101231 2.187145 11 H 3.496989 3.998030 3.394405 2.187145 1.101231 12 H 2.194756 3.527012 3.910489 3.436685 2.135964 13 H 2.164724 1.126916 2.109893 3.141723 3.621964 14 H 1.124214 2.172608 3.309903 3.745405 3.277428 15 C 4.436208 4.027289 3.184776 2.981978 3.490472 16 C 3.363505 3.042251 2.750208 2.983952 3.295611 17 C 3.042260 3.363537 3.371104 3.295576 2.983982 18 C 4.027324 4.436233 4.066259 3.490424 2.982031 19 O 4.754276 4.754266 3.971471 3.330260 3.330320 20 H 3.435424 2.754640 2.682001 3.373488 3.922730 21 H 2.754661 3.435483 3.869899 3.922704 3.373497 22 O 4.683602 5.358129 5.050845 4.294260 3.464134 23 O 5.358086 4.683536 3.605745 3.464076 4.294300 6 7 8 9 10 6 C 0.000000 7 H 2.109897 0.000000 8 H 3.309947 2.885840 0.000000 9 H 3.910488 4.203827 2.491151 0.000000 10 H 3.394405 4.687974 4.206357 2.498630 0.000000 11 H 2.141628 4.054711 4.826498 4.312419 2.466982 12 H 1.101781 2.536551 4.192422 5.007658 4.312417 13 H 3.280302 2.244120 1.797989 2.536579 4.054679 14 H 2.138301 1.797989 2.270580 4.192368 4.826445 15 C 4.066310 5.526496 3.980832 3.387175 3.051720 16 C 3.371141 4.484695 2.779066 3.148210 3.540882 17 C 2.750268 4.132646 3.285278 4.084267 3.984085 18 C 3.184873 5.043847 4.583621 4.781014 3.862853 19 O 3.971552 5.803445 4.893035 4.426535 3.326561 20 H 3.869911 4.486361 2.150911 2.825948 3.986661 21 H 2.682044 3.730283 3.303449 4.674342 4.766861 22 O 3.605861 5.571522 5.605844 5.849946 4.608229 23 O 5.050880 6.405219 4.617514 3.455303 3.202911 11 12 13 14 15 11 H 0.000000 12 H 2.498629 0.000000 13 H 4.687900 4.203775 0.000000 14 H 4.206336 2.491173 2.885890 0.000000 15 C 3.862955 4.781109 5.043796 4.583530 0.000000 16 C 3.984153 4.084336 4.132642 3.285174 1.495389 17 C 3.540934 3.148310 4.484727 2.779011 2.304307 18 C 3.051811 3.387334 5.526505 3.980810 2.273529 19 O 3.326681 4.426673 5.803411 4.892984 1.409856 20 H 4.766917 4.674375 3.730285 3.303317 2.264569 21 H 3.986676 2.826022 4.486431 2.150884 3.379707 22 O 3.203002 3.455500 6.405245 4.617532 3.405732 23 O 4.608330 5.850025 5.571433 5.605739 1.217582 16 17 18 19 20 16 C 0.000000 17 C 1.351925 0.000000 18 C 2.304306 1.495388 0.000000 19 O 2.355580 2.355580 1.409856 0.000000 20 H 1.089936 2.220516 3.379706 3.381160 0.000000 21 H 2.220516 1.089935 2.264567 3.381160 2.768447 22 O 3.505969 2.505228 1.217582 2.243354 4.566275 23 O 2.505230 3.505970 3.405732 2.243354 2.920984 21 22 23 21 H 0.000000 22 O 2.920981 0.000000 23 O 4.566276 4.449692 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): 1.2073232 0.7903636 0.6173113 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 461.2653127192 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000294 0.000000 0.000038 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) = -0.796161457121E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-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 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=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.72D-04 Max=4.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.90D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.26D-06 Max=4.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.97D-07 Max=5.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.12D-07 Max=1.03D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.54D-08 Max=1.27D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=2.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001847817 0.000012828 0.000878061 2 6 0.001847899 -0.000012988 0.000878017 3 6 0.003543126 -0.000222037 0.002352847 4 6 0.001007843 -0.000045874 0.000207515 5 6 0.001007640 0.000045867 0.000207399 6 6 0.003542959 0.000221777 0.002352674 7 1 0.000172581 0.000003954 -0.000153148 8 1 -0.000068422 0.000024869 0.000139606 9 1 0.000495499 -0.000000075 0.000352002 10 1 0.000028755 0.000005633 -0.000025473 11 1 0.000028715 -0.000005633 -0.000025500 12 1 0.000495470 0.000000039 0.000351967 13 1 0.000172605 -0.000003972 -0.000153159 14 1 -0.000068427 -0.000024867 0.000139626 15 6 -0.001791456 -0.000001188 -0.000978774 16 6 -0.003669355 0.000029676 -0.003101785 17 6 -0.003669634 -0.000029527 -0.003102079 18 6 -0.001791617 0.000001332 -0.000978883 19 8 -0.000873120 0.000000067 0.000404607 20 1 -0.000311885 0.000006425 -0.000273456 21 1 -0.000311945 -0.000006417 -0.000273525 22 8 -0.000817491 -0.000043583 0.000400910 23 8 -0.000817560 0.000043695 0.000400550 ------------------------------------------------------------------- Cartesian Forces: Max 0.003669634 RMS 0.001234233 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 = 0.000000179 at pt 68 Maximum DWI gradient std dev = 0.004741489 at pt 71 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 4.39924 # 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 2.546188 0.761031 -0.493574 2 6 0 2.546151 -0.761172 -0.493533 3 6 0 1.627097 -1.406387 0.475353 4 6 0 0.945971 -0.723850 1.412867 5 6 0 0.946045 0.723880 1.412864 6 6 0 1.627225 1.406342 0.475335 7 1 0 3.586756 1.122468 -0.256522 8 1 0 2.315937 -1.134650 -1.528779 9 1 0 1.574369 -2.505344 0.416745 10 1 0 0.328248 -1.233246 2.168940 11 1 0 0.328390 1.233343 2.168945 12 1 0 1.574606 2.505304 0.416722 13 1 0 3.586686 -1.122648 -0.256392 14 1 0 2.315924 1.134467 -1.528825 15 6 0 -1.471970 -1.136711 -0.302149 16 6 0 -0.420480 -0.675771 -1.260606 17 6 0 -0.420467 0.675786 -1.260613 18 6 0 -1.471950 1.136757 -0.302164 19 8 0 -2.096298 0.000032 0.250740 20 1 0 0.187096 -1.383850 -1.824074 21 1 0 0.187124 1.383848 -1.824086 22 8 0 -1.876387 2.224803 0.065235 23 8 0 -1.876421 -2.224745 0.065270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522202 0.000000 3 C 2.545830 1.483140 0.000000 4 C 2.898290 2.489243 1.344888 0.000000 5 C 2.489245 2.898286 2.425035 1.447730 0.000000 6 C 1.483140 2.545829 2.812729 2.425035 1.344887 7 H 1.126771 2.164978 3.281922 3.628981 3.149457 8 H 2.172158 1.124375 2.136560 3.270910 3.739519 9 H 3.527367 2.194334 1.101781 2.135618 3.437285 10 H 3.998172 3.497243 2.141313 1.101231 2.187159 11 H 3.497244 3.998167 3.394564 2.187159 1.101231 12 H 2.194333 3.527368 3.912482 3.437284 2.135617 13 H 2.164980 1.126771 2.110911 3.149420 3.628920 14 H 1.124376 2.172160 3.308648 3.739474 3.270884 15 C 4.447883 4.040167 3.206470 2.993020 3.499980 16 C 3.384355 3.065387 2.782073 3.002825 3.312680 17 C 3.065397 3.384388 3.397285 3.312647 3.002856 18 C 4.040203 4.447909 4.083652 3.499933 2.993073 19 O 4.762961 4.762952 3.986495 3.336157 3.336216 20 H 3.454861 2.779067 2.713205 3.389585 3.936533 21 H 2.779091 3.454923 3.891832 3.936510 3.389596 22 O 4.691915 5.365362 5.062424 4.298415 3.469149 23 O 5.365318 4.691850 3.621122 3.469092 4.298454 6 7 8 9 10 6 C 0.000000 7 H 2.110915 0.000000 8 H 3.308692 2.885862 0.000000 9 H 3.912482 4.202857 2.492748 0.000000 10 H 3.394564 4.695756 4.199256 2.498246 0.000000 11 H 2.141313 4.063513 4.819845 4.312823 2.466589 12 H 1.101781 2.532635 4.193305 5.010648 4.312822 13 H 3.281874 2.245116 1.798309 2.532663 4.063481 14 H 2.136558 1.798308 2.269117 4.193252 4.819791 15 C 4.083701 5.540458 3.981566 3.416159 3.058820 16 C 3.397320 4.505529 2.787556 3.184378 3.554315 17 C 2.782134 4.155184 3.292036 4.112479 3.995849 18 C 3.206567 5.058932 4.583881 4.802269 3.868331 19 O 3.986575 5.815005 4.891013 4.447275 3.328497 20 H 3.891841 4.505168 2.163623 2.864184 3.998346 21 H 2.713252 3.752742 3.310874 4.698041 4.776333 22 O 3.621238 5.582527 5.603783 5.865625 4.609131 23 O 5.062459 6.415114 4.615752 3.479974 3.204538 11 12 13 14 15 11 H 0.000000 12 H 2.498245 0.000000 13 H 4.695684 4.202806 0.000000 14 H 4.199235 2.492769 2.885912 0.000000 15 C 3.868431 4.802361 5.058882 4.583789 0.000000 16 C 3.995916 4.112546 4.155180 3.291930 1.495572 17 C 3.554367 3.184478 4.505563 2.787500 2.304227 18 C 3.058911 3.416317 5.540469 3.981544 2.273469 19 O 3.328615 4.447412 5.814972 4.890961 1.409843 20 H 4.776386 4.698071 3.752741 3.310740 2.264913 21 H 3.998363 2.864261 4.505242 2.163599 3.379661 22 O 3.204627 3.480170 6.415141 4.615770 3.405628 23 O 4.609231 5.865703 5.582439 5.603677 1.217537 16 17 18 19 20 16 C 0.000000 17 C 1.351557 0.000000 18 C 2.304226 1.495572 0.000000 19 O 2.355683 2.355683 1.409843 0.000000 20 H 1.089964 2.220072 3.379660 3.381400 0.000000 21 H 2.220073 1.089963 2.264912 3.381400 2.767698 22 O 3.505830 2.505400 1.217536 2.243296 4.566161 23 O 2.505401 3.505831 3.405628 2.243296 2.921443 21 22 23 21 H 0.000000 22 O 2.921441 0.000000 23 O 4.566162 4.449548 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): 1.2047493 0.7849485 0.6146032 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 460.7164673345 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000292 0.000000 0.000036 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.803995486787E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-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 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=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.71D-04 Max=4.34D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.91D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.75D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.23D-06 Max=4.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.86D-07 Max=5.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.10D-07 Max=9.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.51D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.71D-09 Max=2.85D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001757947 0.000012434 0.000839898 2 6 0.001758037 -0.000012566 0.000839878 3 6 0.003254293 -0.000175766 0.002140173 4 6 0.001097271 -0.000035957 0.000293212 5 6 0.001097125 0.000035936 0.000293134 6 6 0.003254165 0.000175541 0.002140041 7 1 0.000160419 0.000003901 -0.000130219 8 1 -0.000050527 0.000022221 0.000131803 9 1 0.000444038 0.000003886 0.000314799 10 1 0.000046358 0.000004842 -0.000010565 11 1 0.000046329 -0.000004844 -0.000010583 12 1 0.000444016 -0.000003918 0.000314773 13 1 0.000160443 -0.000003913 -0.000130222 14 1 -0.000050537 -0.000022221 0.000131820 15 6 -0.001684640 -0.000002955 -0.000913190 16 6 -0.003448716 0.000021813 -0.002871404 17 6 -0.003448957 -0.000021680 -0.002871656 18 6 -0.001684783 0.000003081 -0.000913288 19 8 -0.000872805 0.000000059 0.000299842 20 1 -0.000307696 0.000006513 -0.000269253 21 1 -0.000307750 -0.000006506 -0.000269312 22 8 -0.000831982 -0.000051679 0.000325305 23 8 -0.000832048 0.000051778 0.000325013 ------------------------------------------------------------------- Cartesian Forces: Max 0.003448957 RMS 0.001152897 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000142 at pt 68 Maximum DWI gradient std dev = 0.004542211 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 4.65805 # 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 2.553054 0.761015 -0.490230 2 6 0 2.553017 -0.761157 -0.490189 3 6 0 1.639742 -1.406992 0.483568 4 6 0 0.950503 -0.723954 1.414294 5 6 0 0.950576 0.723983 1.414290 6 6 0 1.639869 1.406946 0.483549 7 1 0 3.595264 1.122959 -0.262002 8 1 0 2.313518 -1.133960 -1.523740 9 1 0 1.594539 -2.506580 0.430890 10 1 0 0.330756 -1.233063 2.168898 11 1 0 0.330896 1.233159 2.168903 12 1 0 1.594776 2.506539 0.430866 13 1 0 3.595195 -1.123139 -0.261872 14 1 0 2.313504 1.133776 -1.523785 15 6 0 -1.478553 -1.136687 -0.305710 16 6 0 -0.433957 -0.675610 -1.271873 17 6 0 -0.433944 0.675626 -1.271881 18 6 0 -1.478534 1.136733 -0.305726 19 8 0 -2.098978 0.000032 0.251562 20 1 0 0.172787 -1.383460 -1.836582 21 1 0 0.172814 1.383460 -1.836596 22 8 0 -1.878945 2.224705 0.066135 23 8 0 -1.878979 -2.224647 0.066169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522172 0.000000 3 C 2.546110 1.483030 0.000000 4 C 2.898364 2.489275 1.344560 0.000000 5 C 2.489277 2.898361 2.425334 1.447937 0.000000 6 C 1.483030 2.546110 2.813937 2.425334 1.344559 7 H 1.126630 2.165234 3.283381 3.635357 3.156503 8 H 2.171739 1.124531 2.134902 3.264653 3.733843 9 H 3.527661 2.193985 1.101777 2.135327 3.437776 10 H 3.998239 3.497411 2.141035 1.101229 2.187153 11 H 3.497412 3.998235 3.394676 2.187153 1.101229 12 H 2.193983 3.527662 3.914143 3.437776 2.135326 13 H 2.165236 1.126630 2.111883 3.156466 3.635297 14 H 1.124531 2.171741 3.307404 3.733797 3.264626 15 C 4.459728 4.053223 3.227970 3.004842 3.510152 16 C 3.405450 3.088747 2.813666 3.022343 3.330355 17 C 3.088758 3.405484 3.423313 3.330323 3.022375 18 C 4.053259 4.459755 4.100874 3.510106 3.004895 19 O 4.771870 4.771861 4.001445 3.342968 3.343026 20 H 3.475213 2.804555 2.745106 3.407049 3.951511 21 H 2.804582 3.475278 3.914289 3.951491 3.407064 22 O 4.700483 5.372816 5.073916 4.303242 3.475036 23 O 5.372771 4.700418 3.636506 3.474980 4.303282 6 7 8 9 10 6 C 0.000000 7 H 2.111887 0.000000 8 H 3.307448 2.885920 0.000000 9 H 3.914143 4.201970 2.494313 0.000000 10 H 3.394676 4.702885 4.192462 2.497932 0.000000 11 H 2.141034 4.071553 4.813486 4.313135 2.466222 12 H 1.101777 2.529093 4.194079 5.013118 4.313133 13 H 3.283334 2.246098 1.798645 2.529121 4.071522 14 H 2.134900 1.798645 2.267736 4.194026 4.813431 15 C 4.100921 5.554416 3.982889 3.444283 3.067013 16 C 3.423346 4.526512 2.796809 3.219728 3.568535 17 C 2.813728 4.177856 3.299482 4.140122 4.008343 18 C 3.228066 5.074006 4.584677 4.822874 3.874690 19 O 4.001525 5.826586 4.889555 4.467363 3.331712 20 H 3.914295 4.524908 2.177808 2.902448 4.011414 21 H 2.745156 3.776291 3.319321 4.721780 4.786973 22 O 3.636621 5.593611 5.602238 5.880748 4.610916 23 O 5.073949 6.425068 4.614590 3.503974 3.207434 11 12 13 14 15 11 H 0.000000 12 H 2.497931 0.000000 13 H 4.702814 4.201919 0.000000 14 H 4.192440 2.494335 2.885970 0.000000 15 C 3.874788 4.822965 5.073956 4.584584 0.000000 16 C 4.008408 4.140187 4.177852 3.299375 1.495742 17 C 3.568587 3.219828 4.526548 2.796753 2.304164 18 C 3.067103 3.444440 5.554428 3.982867 2.273420 19 O 3.331829 4.467498 5.826554 4.889502 1.409826 20 H 4.787025 4.721807 3.776288 3.319185 2.265257 21 H 4.011434 2.902528 4.524985 2.177785 3.379610 22 O 3.207521 3.504168 6.425096 4.614607 3.405516 23 O 4.611015 5.880824 5.593524 5.602131 1.217494 16 17 18 19 20 16 C 0.000000 17 C 1.351237 0.000000 18 C 2.304164 1.495741 0.000000 19 O 2.355768 2.355768 1.409826 0.000000 20 H 1.089994 2.219651 3.379609 3.381614 0.000000 21 H 2.219651 1.089994 2.265256 3.381614 2.766920 22 O 3.505722 2.505585 1.217494 2.243205 4.566048 23 O 2.505586 3.505722 3.405516 2.243205 2.921952 21 22 23 21 H 0.000000 22 O 2.921950 0.000000 23 O 4.566049 4.449352 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): 1.2021710 0.7794586 0.6118510 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 460.1607290122 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000290 0.000000 0.000036 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.811319549729E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-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 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=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.71D-04 Max=4.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.91D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.21D-06 Max=3.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.75D-07 Max=5.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.07D-07 Max=9.20D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.48D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.65D-09 Max=2.77D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001667457 0.000011794 0.000801275 2 6 0.001667555 -0.000011903 0.000801276 3 6 0.002998492 -0.000138608 0.001955673 4 6 0.001173694 -0.000027723 0.000377496 5 6 0.001173591 0.000027691 0.000377449 6 6 0.002998394 0.000138411 0.001955574 7 1 0.000149359 0.000003766 -0.000111038 8 1 -0.000035983 0.000019834 0.000124138 9 1 0.000398898 0.000006226 0.000282077 10 1 0.000061752 0.000004146 0.000003529 11 1 0.000061732 -0.000004148 0.000003518 12 1 0.000398881 -0.000006254 0.000282057 13 1 0.000149383 -0.000003773 -0.000111033 14 1 -0.000035999 -0.000019835 0.000124153 15 6 -0.001590030 -0.000003864 -0.000859251 16 6 -0.003253492 0.000015618 -0.002673253 17 6 -0.003253698 -0.000015499 -0.002673465 18 6 -0.001590152 0.000003974 -0.000859335 19 8 -0.000862611 0.000000052 0.000217975 20 1 -0.000302548 0.000006547 -0.000263054 21 1 -0.000302595 -0.000006540 -0.000263102 22 8 -0.000836011 -0.000055572 0.000253788 23 8 -0.000836070 0.000055662 0.000253554 ------------------------------------------------------------------- Cartesian Forces: Max 0.003253698 RMS 0.001082065 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 = 0.000000112 at pt 68 Maximum DWI gradient std dev = 0.004300309 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 4.91686 # 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 2.559983 0.761003 -0.486838 2 6 0 2.559947 -0.761144 -0.486797 3 6 0 1.652157 -1.407495 0.491587 4 6 0 0.955639 -0.724038 1.416153 5 6 0 0.955713 0.724068 1.416149 6 6 0 1.652284 1.407449 0.491568 7 1 0 3.603672 1.123437 -0.266970 8 1 0 2.311621 -1.133312 -1.518654 9 1 0 1.613861 -2.507589 0.444415 10 1 0 0.334190 -1.232893 2.169519 11 1 0 0.334329 1.232989 2.169524 12 1 0 1.614098 2.507546 0.444390 13 1 0 3.603604 -1.123618 -0.266840 14 1 0 2.311606 1.133128 -1.518698 15 6 0 -1.485183 -1.136666 -0.309288 16 6 0 -0.447513 -0.675470 -1.283071 17 6 0 -0.447502 0.675487 -1.283079 18 6 0 -1.485165 1.136713 -0.309305 19 8 0 -2.101783 0.000032 0.252203 20 1 0 0.157849 -1.383074 -1.849628 21 1 0 0.157873 1.383073 -1.849645 22 8 0 -1.881665 2.224590 0.066869 23 8 0 -1.881700 -2.224532 0.066903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522147 0.000000 3 C 2.546340 1.482932 0.000000 4 C 2.898386 2.489257 1.344274 0.000000 5 C 2.489258 2.898383 2.425574 1.448106 0.000000 6 C 1.482932 2.546340 2.814944 2.425574 1.344274 7 H 1.126494 2.165486 3.284728 3.641174 3.162922 8 H 2.171348 1.124679 2.133340 3.258724 3.728460 9 H 3.527898 2.193696 1.101770 2.135084 3.438172 10 H 3.998250 3.497507 2.140790 1.101223 2.187133 11 H 3.497508 3.998247 3.394746 2.187133 1.101223 12 H 2.193695 3.527899 3.915511 3.438172 2.135083 13 H 2.165488 1.126494 2.112804 3.162885 3.641115 14 H 1.124680 2.171350 3.306189 3.728413 3.258697 15 C 4.471693 4.066399 3.249254 3.017453 3.520999 16 C 3.426729 3.112267 2.844975 3.042532 3.348661 17 C 3.112278 3.426765 3.449177 3.348631 3.042565 18 C 4.066435 4.471721 4.117914 3.520955 3.017507 19 O 4.780932 4.780924 4.016279 3.350654 3.350712 20 H 3.496356 2.830932 2.777560 3.425802 3.967610 21 H 2.830962 3.496424 3.937197 3.967592 3.425820 22 O 4.709238 5.380434 5.085306 4.308744 3.481787 23 O 5.380389 4.709173 3.651855 3.481731 4.308783 6 7 8 9 10 6 C 0.000000 7 H 2.112808 0.000000 8 H 3.306234 2.886005 0.000000 9 H 3.915510 4.201162 2.495826 0.000000 10 H 3.394746 4.709382 4.186021 2.497678 0.000000 11 H 2.140789 4.078861 4.807465 4.313366 2.465882 12 H 1.101770 2.525905 4.194749 5.015135 4.313365 13 H 3.284681 2.247054 1.798987 2.525932 4.078830 14 H 2.133337 1.798987 2.266439 4.194697 4.807409 15 C 4.117960 5.568331 3.984758 3.471538 3.076340 16 C 3.449209 4.547596 2.806767 3.254248 3.583596 17 C 2.845038 4.200612 3.307568 4.167184 4.021615 18 C 3.249351 5.089030 4.585970 4.842829 3.881965 19 O 4.016358 5.838132 4.888613 4.486771 3.336191 20 H 3.937201 4.545448 2.193321 2.940602 4.025816 21 H 2.777613 3.800763 3.328720 4.745510 4.798754 22 O 3.651970 5.604722 5.601164 5.895317 4.613604 23 O 5.085339 6.435034 4.613967 3.527263 3.211621 11 12 13 14 15 11 H 0.000000 12 H 2.497677 0.000000 13 H 4.709312 4.201111 0.000000 14 H 4.185998 2.495848 2.886054 0.000000 15 C 3.882062 4.842918 5.088981 4.585875 0.000000 16 C 4.021679 4.167247 4.200608 3.307459 1.495899 17 C 3.583649 3.254348 4.547634 2.806711 2.304116 18 C 3.076430 3.471695 5.568345 3.984735 2.273380 19 O 3.336307 4.486906 5.838101 4.888558 1.409805 20 H 4.798803 4.745534 3.800758 3.328581 2.265594 21 H 4.025839 2.940684 4.545529 2.193300 3.379559 22 O 3.211707 3.527456 6.435063 4.613983 3.405399 23 O 4.613703 5.895393 5.604636 5.601055 1.217455 16 17 18 19 20 16 C 0.000000 17 C 1.350957 0.000000 18 C 2.304116 1.495898 0.000000 19 O 2.355839 2.355839 1.409806 0.000000 20 H 1.090025 2.219256 3.379558 3.381806 0.000000 21 H 2.219256 1.090024 2.265593 3.381806 2.766147 22 O 3.505635 2.505775 1.217455 2.243091 4.565941 23 O 2.505776 3.505636 3.405399 2.243091 2.922482 21 22 23 21 H 0.000000 22 O 2.922480 0.000000 23 O 4.565942 4.449122 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): 1.1995758 0.7739120 0.6090643 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 459.5990617018 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000287 0.000000 0.000038 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.818197952993E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-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 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=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=4.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.19D-06 Max=3.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.66D-07 Max=5.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=1.05D-07 Max=9.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.46D-08 Max=1.21D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.72D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001577521 0.000011010 0.000762662 2 6 0.001577628 -0.000011100 0.000762680 3 6 0.002770415 -0.000108834 0.001794275 4 6 0.001238017 -0.000020859 0.000458255 5 6 0.001237947 0.000020817 0.000458229 6 6 0.002770340 0.000108659 0.001794202 7 1 0.000139223 0.000003558 -0.000094897 8 1 -0.000024157 0.000017660 0.000116677 9 1 0.000359139 0.000007401 0.000253168 10 1 0.000075190 0.000003531 0.000016698 11 1 0.000075177 -0.000003535 0.000016692 12 1 0.000359127 -0.000007425 0.000253153 13 1 0.000139247 -0.000003563 -0.000094886 14 1 -0.000024176 -0.000017664 0.000116691 15 6 -0.001505196 -0.000004195 -0.000814223 16 6 -0.003078906 0.000010739 -0.002500762 17 6 -0.003079079 -0.000010631 -0.002500935 18 6 -0.001505301 0.000004293 -0.000814293 19 8 -0.000844223 0.000000048 0.000154172 20 1 -0.000296516 0.000006564 -0.000255361 21 1 -0.000296556 -0.000006558 -0.000255400 22 8 -0.000832406 -0.000056474 0.000186692 23 8 -0.000832454 0.000056558 0.000186509 ------------------------------------------------------------------- Cartesian Forces: Max 0.003079079 RMS 0.001019767 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 = 0.000000086 at pt 69 Maximum DWI gradient std dev = 0.004037381 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 5.17566 # 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 2.566932 0.760991 -0.483419 2 6 0 2.566896 -0.761133 -0.483378 3 6 0 1.664330 -1.407911 0.499414 4 6 0 0.961364 -0.724106 1.418465 5 6 0 0.961437 0.724135 1.418461 6 6 0 1.664457 1.407864 0.499395 7 1 0 3.611955 1.123896 -0.271466 8 1 0 2.310198 -1.132707 -1.513552 9 1 0 1.632335 -2.508401 0.457317 10 1 0 0.338540 -1.232736 2.170836 11 1 0 0.338678 1.232832 2.170840 12 1 0 1.632571 2.508357 0.457291 13 1 0 3.611887 -1.124077 -0.271335 14 1 0 2.310182 1.132523 -1.513596 15 6 0 -1.491853 -1.136648 -0.312893 16 6 0 -0.461136 -0.675347 -1.294203 17 6 0 -0.461125 0.675364 -1.294213 18 6 0 -1.491834 1.136696 -0.312909 19 8 0 -2.104682 0.000032 0.252691 20 1 0 0.142366 -1.382702 -1.863108 21 1 0 0.142389 1.382702 -1.863127 22 8 0 -1.884527 2.224466 0.067425 23 8 0 -1.884562 -2.224408 0.067458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522125 0.000000 3 C 2.546525 1.482845 0.000000 4 C 2.898366 2.489199 1.344026 0.000000 5 C 2.489201 2.898364 2.425763 1.448241 0.000000 6 C 1.482845 2.546525 2.815774 2.425763 1.344025 7 H 1.126364 2.165731 3.285962 3.646452 3.168739 8 H 2.170986 1.124820 2.131881 3.253157 3.723401 9 H 3.528085 2.193458 1.101760 2.134881 3.438487 10 H 3.998218 3.497547 2.140574 1.101216 2.187101 11 H 3.497548 3.998215 3.394781 2.187101 1.101215 12 H 2.193457 3.528086 3.916623 3.438487 2.134881 13 H 2.165732 1.126364 2.113669 3.168703 3.646393 14 H 1.124820 2.170987 3.305017 3.723354 3.253129 15 C 4.483732 4.079647 3.270308 3.030852 3.532525 16 C 3.448135 3.135886 2.875990 3.063406 3.367613 17 C 3.135897 3.448173 3.474866 3.367583 3.063440 18 C 4.079683 4.483761 4.134763 3.532481 3.030906 19 O 4.790083 4.790075 4.030959 3.359174 3.359231 20 H 3.518165 2.858032 2.810431 3.445756 3.984763 21 H 2.858064 3.518235 3.960483 3.984747 3.445776 22 O 4.718122 5.388168 5.096583 4.314914 3.489385 23 O 5.388123 4.718058 3.667135 3.489329 4.314953 6 7 8 9 10 6 C 0.000000 7 H 2.113673 0.000000 8 H 3.305062 2.886106 0.000000 9 H 3.916623 4.200429 2.497270 0.000000 10 H 3.394781 4.715273 4.179971 2.497474 0.000000 11 H 2.140573 4.085470 4.801813 4.313529 2.465568 12 H 1.101760 2.523050 4.195325 5.016758 4.313528 13 H 3.285915 2.247973 1.799326 2.523077 4.085439 14 H 2.131878 1.799325 2.265230 4.195272 4.801756 15 C 4.134808 5.582170 3.987128 3.497924 3.086823 16 C 3.474897 4.568735 2.817372 3.287937 3.599536 17 C 2.876053 4.223408 3.316243 4.193661 4.035699 18 C 3.270404 5.103973 4.587721 4.862141 3.890175 19 O 4.031037 5.849594 4.888137 4.505487 3.341905 20 H 3.960484 4.566662 2.210018 2.978520 4.041495 21 H 2.810486 3.825997 3.338994 4.769180 4.811636 22 O 3.667250 5.615818 5.600520 5.909346 4.617208 23 O 5.096616 6.444975 4.613828 3.549817 3.217109 11 12 13 14 15 11 H 0.000000 12 H 2.497473 0.000000 13 H 4.715203 4.200377 0.000000 14 H 4.179947 2.497292 2.886156 0.000000 15 C 3.890271 4.862229 5.103925 4.587624 0.000000 16 C 4.035762 4.193723 4.223404 3.316132 1.496043 17 C 3.599590 3.288037 4.568775 2.817315 2.304079 18 C 3.086913 3.498081 5.582186 3.987103 2.273344 19 O 3.342021 4.505620 5.849564 4.888080 1.409783 20 H 4.811683 4.769203 3.825991 3.338853 2.265918 21 H 4.041520 2.978604 4.566746 2.209997 3.379511 22 O 3.217194 3.550009 6.445004 4.613843 3.405279 23 O 4.617306 5.909420 5.615733 5.600410 1.217418 16 17 18 19 20 16 C 0.000000 17 C 1.350712 0.000000 18 C 2.304078 1.496043 0.000000 19 O 2.355899 2.355899 1.409783 0.000000 20 H 1.090054 2.218892 3.379511 3.381980 0.000000 21 H 2.218892 1.090054 2.265917 3.381980 2.765403 22 O 3.505566 2.505962 1.217418 2.242966 4.565842 23 O 2.505963 3.505566 3.405280 2.242966 2.923011 21 22 23 21 H 0.000000 22 O 2.923010 0.000000 23 O 4.565843 4.448874 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): 1.1969546 0.7683259 0.6062519 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 459.0324709719 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000285 0.000000 0.000041 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.824682986627E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-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 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=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=4.30D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.97D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.97D-05 Max=2.68D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.16D-06 Max=3.69D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.57D-07 Max=4.95D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=1.03D-07 Max=8.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.44D-08 Max=1.20D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.52D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001489109 0.000010162 0.000724420 2 6 0.001489222 -0.000010237 0.000724453 3 6 0.002565770 -0.000085063 0.001651922 4 6 0.001291170 -0.000015155 0.000533813 5 6 0.001291126 0.000015104 0.000533805 6 6 0.002565712 0.000084907 0.001651867 7 1 0.000129882 0.000003292 -0.000081238 8 1 -0.000014541 0.000015672 0.000109467 9 1 0.000323971 0.000007753 0.000227513 10 1 0.000086870 0.000002995 0.000028849 11 1 0.000086863 -0.000002999 0.000028847 12 1 0.000323962 -0.000007775 0.000227503 13 1 0.000129906 -0.000003294 -0.000081223 14 1 -0.000014564 -0.000015678 0.000109480 15 6 -0.001428246 -0.000004144 -0.000775928 16 6 -0.002920948 0.000006907 -0.002348514 17 6 -0.002921090 -0.000006808 -0.002348653 18 6 -0.001428334 0.000004231 -0.000775985 19 8 -0.000819456 0.000000045 0.000104422 20 1 -0.000289677 0.000006571 -0.000246589 21 1 -0.000289711 -0.000006566 -0.000246619 22 8 -0.000823481 -0.000055345 0.000124264 23 8 -0.000823516 0.000055424 0.000124123 ------------------------------------------------------------------- Cartesian Forces: Max 0.002921090 RMS 0.000964408 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 = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.003773402 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 5.43447 # 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 2.573864 0.760982 -0.479990 2 6 0 2.573829 -0.761124 -0.479949 3 6 0 1.676251 -1.408249 0.507055 4 6 0 0.967658 -0.724160 1.421244 5 6 0 0.967731 0.724189 1.421239 6 6 0 1.676377 1.408201 0.507035 7 1 0 3.620092 1.124332 -0.275528 8 1 0 2.309205 -1.132148 -1.508459 9 1 0 1.649969 -2.509047 0.469599 10 1 0 0.343786 -1.232591 2.172865 11 1 0 0.343925 1.232687 2.172870 12 1 0 1.650205 2.509001 0.469573 13 1 0 3.620027 -1.124513 -0.275395 14 1 0 2.309188 1.131963 -1.508502 15 6 0 -1.498553 -1.136632 -0.316530 16 6 0 -0.474811 -0.675240 -1.305272 17 6 0 -0.474800 0.675257 -1.305282 18 6 0 -1.498535 1.136680 -0.316547 19 8 0 -2.107649 0.000033 0.253047 20 1 0 0.126425 -1.382352 -1.876926 21 1 0 0.126445 1.382352 -1.876947 22 8 0 -1.887511 2.224339 0.067795 23 8 0 -1.887546 -2.224279 0.067828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522106 0.000000 3 C 2.546671 1.482766 0.000000 4 C 2.898316 2.489114 1.343809 0.000000 5 C 2.489115 2.898314 2.425907 1.448348 0.000000 6 C 1.482766 2.546670 2.816451 2.425907 1.343809 7 H 1.126242 2.165964 3.287084 3.651214 3.173981 8 H 2.170652 1.124952 2.130530 3.247978 3.718692 9 H 3.528227 2.193261 1.101748 2.134713 3.438732 10 H 3.998153 3.497542 2.140383 1.101206 2.187061 11 H 3.497542 3.998150 3.394787 2.187061 1.101205 12 H 2.193260 3.528228 3.917516 3.438732 2.134712 13 H 2.165965 1.126243 2.114474 3.173945 3.651156 14 H 1.124952 2.170653 3.303901 3.718643 3.247949 15 C 4.495803 4.092922 3.291117 3.045027 3.544722 16 C 3.469617 3.159547 2.906699 3.084963 3.387210 17 C 3.159559 3.469655 3.500369 3.387181 3.084998 18 C 4.092958 4.495833 4.151415 3.544679 3.045081 19 O 4.799266 4.799258 4.045451 3.368479 3.368536 20 H 3.540518 2.885699 2.843589 3.466816 4.002900 21 H 2.885732 3.540591 3.984071 4.002885 3.466839 22 O 4.727087 5.395977 5.107743 4.321742 3.497809 23 O 5.395931 4.727024 3.682319 3.497754 4.321781 6 7 8 9 10 6 C 0.000000 7 H 2.114477 0.000000 8 H 3.303946 2.886216 0.000000 9 H 3.917516 4.199767 2.498631 0.000000 10 H 3.394787 4.720583 4.174339 2.497312 0.000000 11 H 2.140383 4.091414 4.796556 4.313636 2.465279 12 H 1.101748 2.520504 4.195814 5.018048 4.313635 13 H 3.287037 2.248845 1.799654 2.520531 4.091383 14 H 2.130527 1.799654 2.264111 4.195761 4.796497 15 C 4.151460 5.595907 3.989955 3.523452 3.098469 16 C 3.500399 4.589887 2.828568 3.320799 3.616377 17 C 2.906762 4.246199 3.325460 4.219555 4.050614 18 C 3.291213 5.118807 4.589893 4.880823 3.899329 19 O 4.045529 5.860926 4.888081 4.523501 3.348820 20 H 3.984070 4.588427 2.227757 3.016092 4.058384 21 H 2.843647 3.851842 3.350065 4.792744 4.825572 22 O 3.682433 5.626863 5.600268 5.922850 4.621728 23 O 5.107775 6.454857 4.614125 3.571628 3.223890 11 12 13 14 15 11 H 0.000000 12 H 2.497311 0.000000 13 H 4.720513 4.199715 0.000000 14 H 4.174314 2.498654 2.886267 0.000000 15 C 3.899424 4.880909 5.118759 4.589794 0.000000 16 C 4.050677 4.219616 4.246197 3.325347 1.496176 17 C 3.616432 3.320900 4.589929 2.828510 2.304049 18 C 3.098559 3.523608 5.595924 3.989929 2.273312 19 O 3.348935 4.523634 5.860897 4.888022 1.409760 20 H 4.825617 4.792765 3.851836 3.349921 2.266223 21 H 4.058412 3.016179 4.588513 2.227737 3.379468 22 O 3.223975 3.571819 6.454886 4.614139 3.405161 23 O 4.621827 5.922924 5.626779 5.600157 1.217384 16 17 18 19 20 16 C 0.000000 17 C 1.350497 0.000000 18 C 2.304049 1.496175 0.000000 19 O 2.355952 2.355952 1.409760 0.000000 20 H 1.090083 2.218559 3.379467 3.382138 0.000000 21 H 2.218559 1.090083 2.266222 3.382138 2.764705 22 O 3.505508 2.506141 1.217384 2.242836 4.565752 23 O 2.506142 3.505509 3.405161 2.242836 2.923523 21 22 23 21 H 0.000000 22 O 2.923522 0.000000 23 O 4.565753 4.448618 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): 1.1943018 0.7627158 0.6034213 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 458.4619675214 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000282 0.000000 0.000045 Rot= 1.000000 0.000000 -0.000045 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) = -0.830817286113E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-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 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=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.69D-04 Max=4.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=7.99D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.66D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.14D-06 Max=3.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.48D-07 Max=4.81D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.02D-07 Max=8.83D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.42D-08 Max=1.19D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=2.62D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001402990 0.000009301 0.000686818 2 6 0.001403109 -0.000009364 0.000686861 3 6 0.002381162 -0.000066166 0.001525461 4 6 0.001334046 -0.000010459 0.000602923 5 6 0.001334022 0.000010402 0.000602928 6 6 0.002381118 0.000066026 0.001525421 7 1 0.000121241 0.000002981 -0.000069635 8 1 -0.000006745 0.000013851 0.000102542 9 1 0.000292750 0.000007545 0.000204665 10 1 0.000096961 0.000002535 0.000039882 11 1 0.000096958 -0.000002540 0.000039883 12 1 0.000292743 -0.000007565 0.000204658 13 1 0.000121265 -0.000002980 -0.000069615 14 1 -0.000006770 -0.000013858 0.000102553 15 6 -0.001357730 -0.000003860 -0.000742647 16 6 -0.002776354 0.000003926 -0.002212176 17 6 -0.002776469 -0.000003835 -0.002212285 18 6 -0.001357803 0.000003940 -0.000742692 19 8 -0.000790086 0.000000041 0.000065458 20 1 -0.000282129 0.000006563 -0.000237076 21 1 -0.000282157 -0.000006558 -0.000237100 22 8 -0.000811048 -0.000052914 0.000066639 23 8 -0.000811072 0.000052989 0.000066534 ------------------------------------------------------------------- Cartesian Forces: Max 0.002776469 RMS 0.000914719 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 = 0.000000051 at pt 69 Maximum DWI gradient std dev = 0.003525130 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 5.69328 # 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 2.580749 0.760973 -0.476568 2 6 0 2.580714 -0.761115 -0.476526 3 6 0 1.687916 -1.408522 0.514515 4 6 0 0.974497 -0.724202 1.424491 5 6 0 0.974570 0.724230 1.424487 6 6 0 1.688042 1.408473 0.514495 7 1 0 3.628070 1.124740 -0.279191 8 1 0 2.308600 -1.131633 -1.503397 9 1 0 1.666782 -2.509552 0.481271 10 1 0 0.349903 -1.232460 2.175613 11 1 0 0.350042 1.232555 2.175618 12 1 0 1.667018 2.509505 0.481244 13 1 0 3.628006 -1.124921 -0.279058 14 1 0 2.308581 1.131449 -1.503439 15 6 0 -1.505277 -1.136617 -0.320205 16 6 0 -0.488521 -0.675145 -1.316275 17 6 0 -0.488512 0.675163 -1.316286 18 6 0 -1.505260 1.136665 -0.320222 19 8 0 -2.110657 0.000033 0.253291 20 1 0 0.110103 -1.382030 -1.890992 21 1 0 0.110123 1.382031 -1.891014 22 8 0 -1.890604 2.224211 0.067974 23 8 0 -1.890638 -2.224152 0.068007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522088 0.000000 3 C 2.546783 1.482696 0.000000 4 C 2.898243 2.489008 1.343621 0.000000 5 C 2.489009 2.898241 2.426014 1.448432 0.000000 6 C 1.482696 2.546783 2.816995 2.426014 1.343620 7 H 1.126129 2.166183 3.288098 3.655485 3.178678 8 H 2.170346 1.125074 2.129292 3.243202 3.714346 9 H 3.528331 2.193098 1.101735 2.134572 3.438919 10 H 3.998063 3.497503 2.140215 1.101194 2.187015 11 H 3.497503 3.998061 3.394769 2.187015 1.101194 12 H 2.193097 3.528332 3.918224 3.438919 2.134572 13 H 2.166184 1.126130 2.115216 3.178642 3.655427 14 H 1.125075 2.170347 3.302850 3.714296 3.243172 15 C 4.507872 4.106186 3.311672 3.059956 3.557576 16 C 3.491126 3.183202 2.937093 3.107190 3.407442 17 C 3.183214 3.491166 3.525679 3.407414 3.107225 18 C 4.106221 4.507903 4.167869 3.557533 3.060011 19 O 4.808431 4.808424 4.059731 3.378520 3.378578 20 H 3.563305 2.913789 2.876918 3.488888 4.021944 21 H 2.913823 3.563380 4.007890 4.021931 3.488913 22 O 4.736094 5.403826 5.118784 4.329212 3.507034 23 O 5.403780 4.736031 3.697387 3.506979 4.329251 6 7 8 9 10 6 C 0.000000 7 H 2.115219 0.000000 8 H 3.302896 2.886330 0.000000 9 H 3.918224 4.199171 2.499899 0.000000 10 H 3.394769 4.725340 4.169145 2.497184 0.000000 11 H 2.140215 4.096728 4.791710 4.313697 2.465015 12 H 1.101734 2.518246 4.196227 5.019057 4.313696 13 H 3.288050 2.249662 1.799967 2.518273 4.096697 14 H 2.129289 1.799967 2.263082 4.196173 4.791650 15 C 4.167913 5.609517 3.993198 3.548137 3.111268 16 C 3.525708 4.611015 2.840297 3.352843 3.634122 17 C 2.937157 4.268950 3.335170 4.244869 4.066364 18 C 3.311768 5.133508 4.592451 4.898892 3.909421 19 O 4.059809 5.872095 4.888400 4.540819 3.356891 20 H 4.007888 4.610628 2.246401 3.053226 4.076414 21 H 2.876978 3.878160 3.361853 4.816154 4.840507 22 O 3.697501 5.637830 5.600376 5.935851 4.627158 23 O 5.118816 6.464656 4.614814 3.592699 3.231948 11 12 13 14 15 11 H 0.000000 12 H 2.497184 0.000000 13 H 4.725270 4.199118 0.000000 14 H 4.169120 2.499923 2.886382 0.000000 15 C 3.909516 4.898978 5.133461 4.592350 0.000000 16 C 4.066426 4.244929 4.268948 3.335055 1.496297 17 C 3.634178 3.352944 4.611058 2.840238 2.304026 18 C 3.111359 3.548293 5.609535 3.993171 2.273282 19 O 3.357006 4.540952 5.872067 4.888340 1.409735 20 H 4.840551 4.816174 3.878153 3.361707 2.266507 21 H 4.076444 3.053315 4.610717 2.246380 3.379429 22 O 3.232033 3.592890 6.464686 4.614826 3.405044 23 O 4.627256 5.935924 5.637747 5.600263 1.217351 16 17 18 19 20 16 C 0.000000 17 C 1.350308 0.000000 18 C 2.304026 1.496297 0.000000 19 O 2.355998 2.355998 1.409736 0.000000 20 H 1.090109 2.218258 3.379429 3.382281 0.000000 21 H 2.218258 1.090109 2.266506 3.382280 2.764061 22 O 3.505460 2.506310 1.217351 2.242707 4.565671 23 O 2.506310 3.505460 3.405044 2.242707 2.924006 21 22 23 21 H 0.000000 22 O 2.924005 0.000000 23 O 4.565672 4.448363 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): 1.1916147 0.7570954 0.6005787 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 457.8885413457 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000280 0.000000 0.000050 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) = -0.836635831943E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-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 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=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.69D-04 Max=4.36D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=8.01D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.12D-06 Max=3.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.40D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.00D-07 Max=8.72D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.40D-08 Max=1.17D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-09 Max=2.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001319746 0.000008464 0.000650046 2 6 0.001319869 -0.000008518 0.000650099 3 6 0.002213957 -0.000051209 0.001412451 4 6 0.001367468 -0.000006662 0.000664692 5 6 0.001367456 0.000006599 0.000664703 6 6 0.002213924 0.000051083 0.001412424 7 1 0.000113223 0.000002638 -0.000059764 8 1 -0.000000466 0.000012188 0.000095934 9 1 0.000264968 0.000006981 0.000184281 10 1 0.000105593 0.000002147 0.000049753 11 1 0.000105592 -0.000002153 0.000049755 12 1 0.000264963 -0.000006999 0.000184275 13 1 0.000113247 -0.000002636 -0.000059743 14 1 -0.000000493 -0.000012195 0.000095945 15 6 -0.001292565 -0.000003408 -0.000713084 16 6 -0.002642561 0.000001613 -0.002088361 17 6 -0.002642645 -0.000001529 -0.002088437 18 6 -0.001292617 0.000003481 -0.000713114 19 8 -0.000757711 0.000000037 0.000034702 20 1 -0.000273979 0.000006530 -0.000227109 21 1 -0.000274000 -0.000006526 -0.000227124 22 8 -0.000796480 -0.000049681 0.000013874 23 8 -0.000796488 0.000049755 0.000013802 ------------------------------------------------------------------- Cartesian Forces: Max 0.002642645 RMS 0.000869692 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 = 0.000000040 at pt 69 Maximum DWI gradient std dev = 0.003304663 at pt 71 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 5.95210 # 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 2.587560 0.760965 -0.473164 2 6 0 2.587526 -0.761108 -0.473123 3 6 0 1.699324 -1.408739 0.521800 4 6 0 0.981855 -0.724234 1.428203 5 6 0 0.981928 0.724262 1.428199 6 6 0 1.699450 1.408690 0.521780 7 1 0 3.635877 1.125118 -0.282494 8 1 0 2.308341 -1.131165 -1.498384 9 1 0 1.682800 -2.509941 0.492348 10 1 0 0.356860 -1.232339 2.179074 11 1 0 0.356998 1.232434 2.179079 12 1 0 1.683036 2.509893 0.492321 13 1 0 3.635814 -1.125299 -0.282359 14 1 0 2.308320 1.130980 -1.498426 15 6 0 -1.512019 -1.136602 -0.323919 16 6 0 -0.502253 -0.675061 -1.327208 17 6 0 -0.502243 0.675080 -1.327219 18 6 0 -1.512001 1.136651 -0.323936 19 8 0 -2.113687 0.000033 0.253438 20 1 0 0.093477 -1.381737 -1.905225 21 1 0 0.093495 1.381738 -1.905248 22 8 0 -1.893794 2.224088 0.067960 23 8 0 -1.893828 -2.224028 0.067992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522072 0.000000 3 C 2.546867 1.482633 0.000000 4 C 2.898155 2.488891 1.343456 0.000000 5 C 2.488892 2.898153 2.426090 1.448496 0.000000 6 C 1.482633 2.546867 2.817429 2.426089 1.343456 7 H 1.126025 2.166386 3.289006 3.659293 3.182861 8 H 2.170067 1.125187 2.128167 3.238838 3.710373 9 H 3.528403 2.192961 1.101720 2.134455 3.439057 10 H 3.997956 3.497439 2.140066 1.101180 2.186964 11 H 3.497440 3.997954 3.394732 2.186964 1.101180 12 H 2.192961 3.528403 3.918777 3.439057 2.134455 13 H 2.166387 1.126026 2.115893 3.182825 3.659234 14 H 1.125188 2.170069 3.301873 3.710322 3.238807 15 C 4.519909 4.119408 3.331969 3.075611 3.571065 16 C 3.512620 3.206805 2.967163 3.130061 3.428289 17 C 3.206816 3.512661 3.550784 3.428262 3.130098 18 C 4.119443 4.519941 4.184123 3.571023 3.075667 19 O 4.817540 4.817534 4.073783 3.389250 3.389307 20 H 3.586422 2.942173 2.910314 3.511876 4.041818 21 H 2.942207 3.586497 4.031875 4.041807 3.511902 22 O 4.745110 5.411690 5.129707 4.337305 3.517030 23 O 5.411642 4.745048 3.712328 3.516975 4.337344 6 7 8 9 10 6 C 0.000000 7 H 2.115897 0.000000 8 H 3.301920 2.886443 0.000000 9 H 3.918777 4.198636 2.501067 0.000000 10 H 3.394732 4.729575 4.164399 2.497085 0.000000 11 H 2.140066 4.101452 4.787283 4.313721 2.464773 12 H 1.101720 2.516253 4.196572 5.019834 4.313720 13 H 3.288958 2.250417 1.800260 2.516280 4.101421 14 H 2.128163 1.800260 2.262145 4.196518 4.787221 15 C 4.184167 5.622982 3.996817 3.572005 3.125196 16 C 3.550813 4.632083 2.852503 3.384084 3.652759 17 C 2.967227 4.291623 3.345326 4.269613 4.082940 18 C 3.332066 5.148059 4.595360 4.916372 3.920436 19 O 4.073861 5.883072 4.889052 4.557452 3.366069 20 H 4.031872 4.633161 2.265818 3.089846 4.095509 21 H 2.910375 3.904825 3.374280 4.839373 4.856383 22 O 3.712442 5.648700 5.600812 5.948375 4.633480 23 O 5.129738 6.474355 4.615855 3.613046 3.241252 11 12 13 14 15 11 H 0.000000 12 H 2.497085 0.000000 13 H 4.729505 4.198582 0.000000 14 H 4.164372 2.501091 2.886495 0.000000 15 C 3.920530 4.916457 5.148013 4.595257 0.000000 16 C 4.083002 4.269673 4.291622 3.345208 1.496408 17 C 3.652816 3.384185 4.632128 2.852442 2.304007 18 C 3.125287 3.572161 5.623002 3.996788 2.273253 19 O 3.366184 4.557584 5.883045 4.888989 1.409711 20 H 4.856427 4.839392 3.904818 3.374131 2.266768 21 H 4.095541 3.089937 4.633253 2.265796 3.379396 22 O 3.241337 3.613236 6.474386 4.615865 3.404932 23 O 4.633578 5.948447 5.648619 5.600696 1.217320 16 17 18 19 20 16 C 0.000000 17 C 1.350141 0.000000 18 C 2.304007 1.496407 0.000000 19 O 2.356038 2.356038 1.409711 0.000000 20 H 1.090132 2.217988 3.379395 3.382409 0.000000 21 H 2.217988 1.090132 2.266767 3.382409 2.763476 22 O 3.505417 2.506464 1.217320 2.242583 4.565598 23 O 2.506465 3.505417 3.404932 2.242583 2.924453 21 22 23 21 H 0.000000 22 O 2.924452 0.000000 23 O 4.565598 4.448116 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): 1.1888935 0.7514767 0.5977291 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 457.3131399347 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000279 0.000000 0.000055 Rot= 1.000000 0.000000 -0.000048 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) = -0.842167561196E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-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 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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.68D-04 Max=4.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.55D-05 Max=8.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.60D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.10D-06 Max=3.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.33D-07 Max=4.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.86D-08 Max=8.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.38D-08 Max=1.16D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.47D-09 Max=2.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001239827 0.000007677 0.000614267 2 6 0.001239954 -0.000007724 0.000614326 3 6 0.002062114 -0.000039421 0.001311056 4 6 0.001392174 -0.000003666 0.000718540 5 6 0.001392172 0.000003600 0.000718555 6 6 0.002062087 0.000039306 0.001311033 7 1 0.000105770 0.000002278 -0.000051389 8 1 0.000004523 0.000010675 0.000089673 9 1 0.000240209 0.000006217 0.000166081 10 1 0.000112866 0.000001828 0.000058411 11 1 0.000112868 -0.000001835 0.000058416 12 1 0.000240206 -0.000006233 0.000166079 13 1 0.000105795 -0.000002274 -0.000051366 14 1 0.000004496 -0.000010685 0.000089683 15 6 -0.001231891 -0.000002867 -0.000686193 16 6 -0.002517586 -0.000000156 -0.001974497 17 6 -0.002517651 0.000000233 -0.001974553 18 6 -0.001231938 0.000002935 -0.000686217 19 8 -0.000723730 0.000000036 0.000010106 20 1 -0.000265353 0.000006469 -0.000216904 21 1 -0.000265369 -0.000006464 -0.000216916 22 8 -0.000780770 -0.000046019 -0.000034070 23 8 -0.000780773 0.000046089 -0.000034123 ------------------------------------------------------------------- Cartesian Forces: Max 0.002517651 RMS 0.000828537 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 = 0.000000031 at pt 69 Maximum DWI gradient std dev = 0.003119039 at pt 71 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 6.21091 # 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 2.594277 0.760957 -0.469792 2 6 0 2.594244 -0.761100 -0.469750 3 6 0 1.710480 -1.408910 0.528917 4 6 0 0.989704 -0.724258 1.432368 5 6 0 0.989777 0.724286 1.432364 6 6 0 1.710606 1.408860 0.528897 7 1 0 3.643507 1.125464 -0.285473 8 1 0 2.308387 -1.130741 -1.493435 9 1 0 1.698057 -2.510236 0.502849 10 1 0 0.364618 -1.232229 2.183232 11 1 0 0.364757 1.232324 2.183237 12 1 0 1.698292 2.510187 0.502822 13 1 0 3.643444 -1.125644 -0.285336 14 1 0 2.308364 1.130556 -1.493477 15 6 0 -1.518771 -1.136588 -0.327673 16 6 0 -0.515989 -0.674987 -1.338065 17 6 0 -0.515980 0.675006 -1.338076 18 6 0 -1.518753 1.136636 -0.327691 19 8 0 -2.116724 0.000033 0.253500 20 1 0 0.076613 -1.381475 -1.919557 21 1 0 0.076630 1.381477 -1.919581 22 8 0 -1.897074 2.223971 0.067752 23 8 0 -1.897108 -2.223911 0.067784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522058 0.000000 3 C 2.546928 1.482576 0.000000 4 C 2.898057 2.488767 1.343313 0.000000 5 C 2.488768 2.898056 2.426140 1.448544 0.000000 6 C 1.482576 2.546928 2.817770 2.426140 1.343313 7 H 1.125931 2.166572 3.289813 3.662665 3.186564 8 H 2.169816 1.125291 2.127153 3.234884 3.706772 9 H 3.528448 2.192846 1.101704 2.134358 3.439155 10 H 3.997839 3.497358 2.139934 1.101165 2.186911 11 H 3.497358 3.997837 3.394682 2.186911 1.101165 12 H 2.192846 3.528448 3.919203 3.439155 2.134358 13 H 2.166573 1.125931 2.116506 3.186527 3.662606 14 H 1.125291 2.169817 3.300974 3.706719 3.234853 15 C 4.531891 4.132562 3.352009 3.091958 3.585163 16 C 3.534061 3.230315 2.996903 3.153544 3.449721 17 C 3.230326 3.534103 3.575681 3.449693 3.153580 18 C 4.132596 4.531924 4.200182 3.585121 3.092014 19 O 4.826561 4.826555 4.087599 3.400621 3.400678 20 H 3.609774 2.970736 2.943688 3.535685 4.062446 21 H 2.970771 3.609851 4.055966 4.062435 3.535713 22 O 4.754114 5.419547 5.140519 4.346000 3.527765 23 O 5.419499 4.754051 3.727139 3.527709 4.346038 6 7 8 9 10 6 C 0.000000 7 H 2.116510 0.000000 8 H 3.301022 2.886551 0.000000 9 H 3.919202 4.198158 2.502131 0.000000 10 H 3.394682 4.733321 4.160099 2.497007 0.000000 11 H 2.139934 4.105624 4.783273 4.313716 2.464554 12 H 1.101704 2.514503 4.196858 5.020422 4.313716 13 H 3.289764 2.251108 1.800529 2.514530 4.105593 14 H 2.127149 1.800529 2.261297 4.196803 4.783210 15 C 4.200225 5.636290 4.000771 3.595088 3.140215 16 C 3.575709 4.653061 2.865127 3.414543 3.672264 17 C 2.996968 4.314187 3.355877 4.293801 4.100319 18 C 3.352105 5.162445 4.598583 4.933289 3.932347 19 O 4.087676 5.893839 4.889994 4.573421 3.376300 20 H 4.055962 4.655932 2.285884 3.125897 4.115592 21 H 2.943751 3.931725 3.387267 4.862367 4.873138 22 O 3.727253 5.659462 5.601544 5.960452 4.640671 23 O 5.140550 6.483943 4.617209 3.632696 3.251762 11 12 13 14 15 11 H 0.000000 12 H 2.497007 0.000000 13 H 4.733251 4.198104 0.000000 14 H 4.160072 2.502155 2.886604 0.000000 15 C 3.932441 4.933374 5.162400 4.598478 0.000000 16 C 4.100381 4.293861 4.314188 3.355757 1.496508 17 C 3.672322 3.414644 4.653108 2.865064 2.303991 18 C 3.140307 3.595243 5.636310 4.000740 2.273224 19 O 3.376415 4.573552 5.893813 4.889930 1.409687 20 H 4.873181 4.862386 3.931719 3.387116 2.267005 21 H 4.115626 3.125989 4.656025 2.285861 3.379367 22 O 3.251848 3.632886 6.483975 4.617218 3.404824 23 O 4.640769 5.960524 5.659382 5.601427 1.217291 16 17 18 19 20 16 C 0.000000 17 C 1.349993 0.000000 18 C 2.303991 1.496508 0.000000 19 O 2.356074 2.356074 1.409687 0.000000 20 H 1.090154 2.217747 3.379366 3.382524 0.000000 21 H 2.217747 1.090154 2.267004 3.382524 2.762952 22 O 3.505378 2.506604 1.217291 2.242465 4.565531 23 O 2.506605 3.505378 3.404825 2.242465 2.924859 21 22 23 21 H 0.000000 22 O 2.924858 0.000000 23 O 4.565532 4.447881 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): 1.1861406 0.7458700 0.5948765 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 456.7366543549 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000277 0.000000 0.000062 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.847436613697E-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 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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.67D-04 Max=4.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.54D-05 Max=8.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.57D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=3.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.26D-07 Max=4.42D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.72D-08 Max=8.51D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.36D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=2.47D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001163533 0.000006957 0.000579597 2 6 0.001163659 -0.000006997 0.000579658 3 6 0.001923967 -0.000030151 0.001219800 4 6 0.001408848 -0.000001380 0.000764176 5 6 0.001408853 0.000001311 0.000764194 6 6 0.001923945 0.000030045 0.001219782 7 1 0.000098831 0.000001912 -0.000044315 8 1 0.000008413 0.000009312 0.000083780 9 1 0.000218159 0.000005367 0.000149861 10 1 0.000118889 0.000001574 0.000065856 11 1 0.000118891 -0.000001581 0.000065860 12 1 0.000218157 -0.000005382 0.000149858 13 1 0.000098854 -0.000001907 -0.000044288 14 1 0.000008383 -0.000009322 0.000083789 15 6 -0.001175103 -0.000002279 -0.000661254 16 6 -0.002399935 -0.000001493 -0.001868668 17 6 -0.002399983 0.000001564 -0.001868706 18 6 -0.001175140 0.000002341 -0.000661268 19 8 -0.000689266 0.000000035 -0.000009844 20 1 -0.000256373 0.000006376 -0.000206639 21 1 -0.000256385 -0.000006372 -0.000206647 22 8 -0.000764600 -0.000042171 -0.000077273 23 8 -0.000764596 0.000042239 -0.000077310 ------------------------------------------------------------------- Cartesian Forces: Max 0.002399983 RMS 0.000790617 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 = 0.000000025 at pt 69 Maximum DWI gradient std dev = 0.002970407 at pt 71 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 6.46973 # 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 2.600886 0.760950 -0.466461 2 6 0 2.600854 -0.761093 -0.466419 3 6 0 1.721392 -1.409043 0.535874 4 6 0 0.998014 -0.724276 1.436968 5 6 0 0.998087 0.724303 1.436964 6 6 0 1.721518 1.408992 0.535853 7 1 0 3.650954 1.125776 -0.288166 8 1 0 2.308698 -1.130361 -1.488561 9 1 0 1.712593 -2.510454 0.512803 10 1 0 0.373138 -1.232130 2.188062 11 1 0 0.373277 1.232224 2.188068 12 1 0 1.712828 2.510404 0.512776 13 1 0 3.650893 -1.125956 -0.288028 14 1 0 2.308672 1.130175 -1.488603 15 6 0 -1.525527 -1.136574 -0.331466 16 6 0 -0.529715 -0.674921 -1.348837 17 6 0 -0.529706 0.674941 -1.348849 18 6 0 -1.525511 1.136623 -0.331484 19 8 0 -2.119756 0.000033 0.253485 20 1 0 0.059571 -1.381243 -1.933925 21 1 0 0.059587 1.381245 -1.933950 22 8 0 -1.900438 2.223861 0.067353 23 8 0 -1.900473 -2.223801 0.067385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522044 0.000000 3 C 2.546970 1.482525 0.000000 4 C 2.897954 2.488641 1.343187 0.000000 5 C 2.488642 2.897953 2.426169 1.448579 0.000000 6 C 1.482526 2.546969 2.818035 2.426169 1.343187 7 H 1.125846 2.166740 3.290525 3.665634 3.189821 8 H 2.169590 1.125383 2.126247 3.231334 3.703536 9 H 3.528471 2.192748 1.101688 2.134277 3.439222 10 H 3.997715 3.497265 2.139817 1.101149 2.186856 11 H 3.497266 3.997714 3.394621 2.186856 1.101149 12 H 2.192748 3.528471 3.919524 3.439222 2.134276 13 H 2.166741 1.125847 2.117056 3.189784 3.665574 14 H 1.125384 2.169591 3.300156 3.703482 3.231301 15 C 4.543799 4.145627 3.371795 3.108957 3.599839 16 C 3.555415 3.253698 3.026310 3.177595 3.471700 17 C 3.253708 3.555458 3.600362 3.471673 3.177632 18 C 4.145660 4.543833 4.216052 3.599798 3.109013 19 O 4.835471 4.835466 4.101177 3.412586 3.412643 20 H 3.633280 2.999380 2.976966 3.560225 4.083752 21 H 2.999414 3.633358 4.080113 4.083742 3.560255 22 O 4.763086 5.427384 5.151229 4.355271 3.539203 23 O 5.427335 4.763025 3.741820 3.539147 4.355309 6 7 8 9 10 6 C 0.000000 7 H 2.117060 0.000000 8 H 3.300205 2.886651 0.000000 9 H 3.919524 4.197733 2.503089 0.000000 10 H 3.394621 4.736613 4.156237 2.496947 0.000000 11 H 2.139816 4.109287 4.779672 4.313689 2.464353 12 H 1.101688 2.512974 4.197092 5.020858 4.313689 13 H 3.290476 2.251731 1.800774 2.513001 4.109255 14 H 2.126243 1.800774 2.260537 4.197037 4.779607 15 C 4.216095 5.649430 4.005021 3.617424 3.156277 16 C 3.600390 4.673920 2.878113 3.444246 3.692599 17 C 3.026375 4.336614 3.366775 4.317452 4.118469 18 C 3.371892 5.176657 4.602086 4.949677 3.945119 19 O 4.101253 5.904386 4.891188 4.588756 3.387526 20 H 4.080109 4.678856 2.306483 3.161341 4.136586 21 H 2.977030 3.958760 3.400740 4.885114 4.890708 22 O 3.741934 5.670110 5.602545 5.972115 4.648702 23 O 5.151259 6.493414 4.618842 3.651686 3.263432 11 12 13 14 15 11 H 0.000000 12 H 2.496947 0.000000 13 H 4.736542 4.197678 0.000000 14 H 4.156209 2.503114 2.886705 0.000000 15 C 3.945214 4.949761 5.176614 4.601978 0.000000 16 C 4.118531 4.317511 4.336616 3.366653 1.496599 17 C 3.692658 3.444348 4.673969 2.878048 2.303977 18 C 3.156370 3.617580 5.649452 4.004987 2.273196 19 O 3.387641 4.588887 5.904361 4.891121 1.409663 20 H 4.890751 4.885133 3.958756 3.400586 2.267217 21 H 4.136621 3.161435 4.678952 2.306459 3.379342 22 O 3.263519 3.651876 6.493447 4.618848 3.404723 23 O 4.648800 5.972187 5.670031 5.602424 1.217263 16 17 18 19 20 16 C 0.000000 17 C 1.349862 0.000000 18 C 2.303977 1.496599 0.000000 19 O 2.356105 2.356105 1.409664 0.000000 20 H 1.090172 2.217533 3.379341 3.382625 0.000000 21 H 2.217533 1.090172 2.267217 3.382625 2.762487 22 O 3.505341 2.506729 1.217263 2.242355 4.565471 23 O 2.506729 3.505342 3.404723 2.242355 2.925221 21 22 23 21 H 0.000000 22 O 2.925221 0.000000 23 O 4.565471 4.447662 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): 1.1833599 0.7402838 0.5920239 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 456.1599040354 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000276 0.000000 0.000068 Rot= 1.000000 0.000000 -0.000050 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) = -0.852463267470E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-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 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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.67D-04 Max=4.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.53D-05 Max=8.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.06D-06 Max=3.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.20D-07 Max=4.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.59D-08 Max=8.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.38D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.42D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001091055 0.000006308 0.000546131 2 6 0.001091189 -0.000006344 0.000546201 3 6 0.001798157 -0.000022874 0.001137505 4 6 0.001418128 0.000000285 0.000801534 5 6 0.001418139 -0.000000356 0.000801555 6 6 0.001798136 0.000022777 0.001137490 7 1 0.000092359 0.000001553 -0.000038382 8 1 0.000011354 0.000008093 0.000078272 9 1 0.000198534 0.000004519 0.000135434 10 1 0.000123743 0.000001378 0.000072096 11 1 0.000123747 -0.000001386 0.000072101 12 1 0.000198534 -0.000004532 0.000135433 13 1 0.000092384 -0.000001546 -0.000038356 14 1 0.000011324 -0.000008104 0.000078281 15 6 -0.001121699 -0.000001673 -0.000637705 16 6 -0.002288491 -0.000002492 -0.001769458 17 6 -0.002288525 0.000002559 -0.001769485 18 6 -0.001121725 0.000001731 -0.000637714 19 8 -0.000655201 0.000000033 -0.000026295 20 1 -0.000247155 0.000006256 -0.000196441 21 1 -0.000247163 -0.000006251 -0.000196445 22 8 -0.000748417 -0.000038307 -0.000115863 23 8 -0.000748406 0.000038372 -0.000115889 ------------------------------------------------------------------- Cartesian Forces: Max 0.002288525 RMS 0.000755421 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 = 0.000000021 at pt 69 Maximum DWI gradient std dev = 0.002857081 at pt 71 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 6.72854 # 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 2.607375 0.760943 -0.463179 2 6 0 2.607344 -0.761087 -0.463136 3 6 0 1.732072 -1.409144 0.542680 4 6 0 1.006756 -0.724288 1.441983 5 6 0 1.006829 0.724315 1.441979 6 6 0 1.732198 1.409094 0.542659 7 1 0 3.658220 1.126054 -0.290612 8 1 0 2.309233 -1.130024 -1.483768 9 1 0 1.726454 -2.510612 0.522242 10 1 0 0.382374 -1.232039 2.193533 11 1 0 0.382514 1.232133 2.193538 12 1 0 1.726689 2.510562 0.522214 13 1 0 3.658161 -1.126234 -0.290471 14 1 0 2.309205 1.129837 -1.483810 15 6 0 -1.532285 -1.136560 -0.335296 16 6 0 -0.543417 -0.674863 -1.359517 17 6 0 -0.543408 0.674882 -1.359528 18 6 0 -1.532268 1.136609 -0.335313 19 8 0 -2.122774 0.000033 0.253401 20 1 0 0.042404 -1.381039 -1.948279 21 1 0 0.042420 1.381041 -1.948303 22 8 0 -1.903885 2.223760 0.066767 23 8 0 -1.903920 -2.223699 0.066798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522030 0.000000 3 C 2.546996 1.482480 0.000000 4 C 2.897850 2.488516 1.343077 0.000000 5 C 2.488517 2.897849 2.426183 1.448602 0.000000 6 C 1.482480 2.546996 2.818238 2.426183 1.343077 7 H 1.125771 2.166889 3.291148 3.668230 3.192669 8 H 2.169389 1.125466 2.125445 3.228171 3.700652 9 H 3.528477 2.192664 1.101672 2.134208 3.439263 10 H 3.997590 3.497166 2.139711 1.101132 2.186800 11 H 3.497167 3.997588 3.394552 2.186800 1.101132 12 H 2.192664 3.528477 3.919763 3.439263 2.134208 13 H 2.166890 1.125771 2.117545 3.192632 3.668170 14 H 1.125467 2.169390 3.299419 3.700596 3.228137 15 C 4.555618 4.158587 3.391337 3.126566 3.615060 16 C 3.576654 3.276923 3.055384 3.202168 3.494186 17 C 3.276932 3.576697 3.624827 3.494159 3.202206 18 C 4.158620 4.555653 4.231743 3.615019 3.126623 19 O 4.844252 4.844248 4.114523 3.425102 3.425159 20 H 3.656868 3.028020 3.010090 3.585411 4.105664 21 H 3.028054 3.656948 4.104273 4.105654 3.585441 22 O 4.772017 5.435190 5.161847 4.365093 3.551310 23 O 5.435140 4.771956 3.756381 3.551253 4.365131 6 7 8 9 10 6 C 0.000000 7 H 2.117549 0.000000 8 H 3.299469 2.886742 0.000000 9 H 3.919763 4.197356 2.503943 0.000000 10 H 3.394552 4.739487 4.152798 2.496901 0.000000 11 H 2.139711 4.112482 4.776464 4.313647 2.464171 12 H 1.101672 2.511645 4.197283 5.021174 4.313646 13 H 3.291098 2.252288 1.800994 2.511672 4.112450 14 H 2.125441 1.800994 2.259861 4.197227 4.776398 15 C 4.231785 5.662399 4.009525 3.639062 3.173328 16 C 3.624854 4.694637 2.891404 3.473227 3.713717 17 C 3.055448 4.358878 3.377970 4.340588 4.137350 18 C 3.391433 5.190691 4.605834 4.965571 3.958713 19 O 4.114599 5.914707 4.892593 4.603495 3.399688 20 H 4.104268 4.701862 2.327508 3.196159 4.158411 21 H 3.010155 3.985846 3.414627 4.907599 4.909028 22 O 3.756495 5.680642 5.603783 5.983402 4.657538 23 O 5.161877 6.502768 4.620718 3.670063 3.276206 11 12 13 14 15 11 H 0.000000 12 H 2.496901 0.000000 13 H 4.739415 4.197299 0.000000 14 H 4.152769 2.503969 2.886796 0.000000 15 C 3.958808 4.965655 5.190649 4.605722 0.000000 16 C 4.137412 4.340648 4.358882 3.377845 1.496680 17 C 3.713777 3.473329 4.694687 2.891337 2.303964 18 C 3.173422 3.639217 5.662422 4.009489 2.273169 19 O 3.399804 4.603626 5.914683 4.892524 1.409640 20 H 4.909072 4.907617 3.985844 3.414471 2.267406 21 H 4.158448 3.196254 4.701959 2.327482 3.379320 22 O 3.276294 3.670253 6.502802 4.620723 3.404628 23 O 4.657636 5.983473 5.680564 5.603660 1.217237 16 17 18 19 20 16 C 0.000000 17 C 1.349745 0.000000 18 C 2.303964 1.496680 0.000000 19 O 2.356132 2.356132 1.409640 0.000000 20 H 1.090188 2.217344 3.379319 3.382713 0.000000 21 H 2.217344 1.090188 2.267405 3.382713 2.762080 22 O 3.505306 2.506838 1.217237 2.242254 4.565416 23 O 2.506838 3.505307 3.404628 2.242254 2.925541 21 22 23 21 H 0.000000 22 O 2.925540 0.000000 23 O 4.565416 4.447459 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): 1.1805570 0.7347253 0.5891732 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 455.5836285941 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000275 0.000000 0.000074 Rot= 1.000000 0.000000 -0.000051 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) = -0.857264628522E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-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 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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.66D-04 Max=4.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.52D-05 Max=8.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.04D-06 Max=3.08D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.13D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.46D-08 Max=8.31D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.40D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001022508 0.000005744 0.000513970 2 6 0.001022642 -0.000005775 0.000514043 3 6 0.001683498 -0.000017157 0.001063147 4 6 0.001420602 0.000001423 0.000830754 5 6 0.001420615 -0.000001496 0.000830774 6 6 0.001683481 0.000017068 0.001063134 7 1 0.000086320 0.000001206 -0.000033455 8 1 0.000013485 0.000007013 0.000073156 9 1 0.000181090 0.000003728 0.000122636 10 1 0.000127510 0.000001233 0.000077166 11 1 0.000127515 -0.000001240 0.000077171 12 1 0.000181090 -0.000003739 0.000122636 13 1 0.000086344 -0.000001198 -0.000033426 14 1 0.000013452 -0.000007025 0.000073163 15 6 -0.001071288 -0.000001074 -0.000615147 16 6 -0.002182409 -0.000003223 -0.001675821 17 6 -0.002182431 0.000003286 -0.001675834 18 6 -0.001071310 0.000001127 -0.000615153 19 8 -0.000622176 0.000000032 -0.000040097 20 1 -0.000237798 0.000006112 -0.000186405 21 1 -0.000237803 -0.000006108 -0.000186407 22 8 -0.000732475 -0.000034538 -0.000149993 23 8 -0.000732462 0.000034602 -0.000150010 ------------------------------------------------------------------- Cartesian Forces: Max 0.002182431 RMS 0.000722525 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 = 0.000000017 at pt 69 Maximum DWI gradient std dev = 0.002774250 at pt 71 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 6.98736 # 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 2.613738 0.760937 -0.459952 2 6 0 2.613707 -0.761080 -0.459908 3 6 0 1.742534 -1.409221 0.549345 4 6 0 1.015899 -0.724295 1.447385 5 6 0 1.015972 0.724322 1.447382 6 6 0 1.742659 1.409170 0.549325 7 1 0 3.665307 1.126300 -0.292847 8 1 0 2.309954 -1.129726 -1.479062 9 1 0 1.739692 -2.510724 0.531201 10 1 0 0.392282 -1.231956 2.199604 11 1 0 0.392421 1.232050 2.199610 12 1 0 1.739927 2.510672 0.531173 13 1 0 3.665249 -1.126479 -0.292704 14 1 0 2.309923 1.129538 -1.479103 15 6 0 -1.539039 -1.136546 -0.339159 16 6 0 -0.557081 -0.674811 -1.370095 17 6 0 -0.557072 0.674831 -1.370106 18 6 0 -1.539022 1.136596 -0.339176 19 8 0 -2.125774 0.000034 0.253253 20 1 0 0.025158 -1.380861 -1.962574 21 1 0 0.025174 1.380864 -1.962599 22 8 0 -1.907412 2.223668 0.065998 23 8 0 -1.907446 -2.223607 0.066029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522017 0.000000 3 C 2.547010 1.482438 0.000000 4 C 2.897747 2.488396 1.342981 0.000000 5 C 2.488396 2.897746 2.426184 1.448617 0.000000 6 C 1.482438 2.547010 2.818391 2.426183 1.342981 7 H 1.125705 2.167020 3.291689 3.670487 3.195146 8 H 2.169211 1.125539 2.124739 3.225375 3.698101 9 H 3.528470 2.192590 1.101656 2.134150 3.439284 10 H 3.997465 3.497065 2.139616 1.101114 2.186745 11 H 3.497065 3.997464 3.394479 2.186745 1.101114 12 H 2.192590 3.528470 3.919937 3.439284 2.134150 13 H 2.167022 1.125705 2.117976 3.195108 3.670426 14 H 1.125540 2.169212 3.298762 3.698044 3.225341 15 C 4.567339 4.171433 3.410647 3.144741 3.630790 16 C 3.597752 3.299967 3.084127 3.227214 3.517136 17 C 3.299975 3.597797 3.649076 3.517108 3.227252 18 C 4.171466 4.567375 4.247266 3.630749 3.144798 19 O 4.852896 4.852893 4.127647 3.438126 3.438183 20 H 3.680478 3.056586 3.043012 3.611159 4.128112 21 H 3.056619 3.680559 4.128409 4.128102 3.611190 22 O 4.780900 5.442960 5.172389 4.375439 3.564048 23 O 5.442910 4.780839 3.770832 3.563991 4.375477 6 7 8 9 10 6 C 0.000000 7 H 2.117980 0.000000 8 H 3.298813 2.886822 0.000000 9 H 3.919936 4.197022 2.504697 0.000000 10 H 3.394479 4.741981 4.149759 2.496864 0.000000 11 H 2.139616 4.115253 4.773630 4.313592 2.464006 12 H 1.101655 2.510495 4.197437 5.021396 4.313592 13 H 3.291637 2.252779 1.801188 2.510522 4.115220 14 H 2.124736 1.801188 2.259264 4.197379 4.773562 15 C 4.247307 5.675195 4.014246 3.660050 3.191304 16 C 3.649103 4.715190 2.904946 3.501523 3.735566 17 C 3.084191 4.380958 3.389415 4.363238 4.156915 18 C 3.410743 5.204545 4.609791 4.981010 3.973082 19 O 4.127723 5.924805 4.894175 4.617681 3.412724 20 H 4.128404 4.724884 2.348861 3.230345 4.180990 21 H 3.043077 4.012909 3.428862 4.929814 4.928035 22 O 3.770946 5.691061 5.605233 5.994351 4.667141 23 O 5.172419 6.512008 4.622807 3.687877 3.290025 11 12 13 14 15 11 H 0.000000 12 H 2.496864 0.000000 13 H 4.741907 4.196964 0.000000 14 H 4.149730 2.504723 2.886878 0.000000 15 C 3.973176 4.981094 5.204505 4.609677 0.000000 16 C 4.156978 4.363298 4.380964 3.389288 1.496754 17 C 3.735627 3.501626 4.715242 2.904876 2.303952 18 C 3.191398 3.660205 5.675218 4.014208 2.273142 19 O 3.412840 4.617812 5.924782 4.894103 1.409617 20 H 4.928079 4.929832 4.012909 3.428703 2.267571 21 H 4.181029 3.230440 4.724983 2.348832 3.379301 22 O 3.290113 3.688067 6.512042 4.622810 3.404539 23 O 4.667239 5.994422 5.690985 5.605107 1.217211 16 17 18 19 20 16 C 0.000000 17 C 1.349641 0.000000 18 C 2.303952 1.496753 0.000000 19 O 2.356155 2.356155 1.409618 0.000000 20 H 1.090202 2.217178 3.379300 3.382789 0.000000 21 H 2.217178 1.090202 2.267571 3.382789 2.761725 22 O 3.505272 2.506932 1.217211 2.242163 4.565366 23 O 2.506933 3.505273 3.404540 2.242164 2.925818 21 22 23 21 H 0.000000 22 O 2.925818 0.000000 23 O 4.565366 4.447275 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): 1.1777380 0.7291999 0.5863258 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 455.0084801535 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000275 0.000000 0.000081 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) = -0.861855144440E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-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 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=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=4.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.51D-05 Max=8.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.46D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=3.00D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.08D-07 Max=4.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.35D-08 Max=8.22D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.41D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=2.31D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000957923 0.000005255 0.000483172 2 6 0.000958063 -0.000005282 0.000483252 3 6 0.001578901 -0.000012644 0.000995816 4 6 0.001416823 0.000002109 0.000852117 5 6 0.001416841 -0.000002182 0.000852140 6 6 0.001578885 0.000012563 0.000995803 7 1 0.000080676 0.000000880 -0.000029398 8 1 0.000014931 0.000006064 0.000068431 9 1 0.000165607 0.000003026 0.000111313 10 1 0.000130267 0.000001130 0.000081118 11 1 0.000130273 -0.000001139 0.000081123 12 1 0.000165608 -0.000003036 0.000111313 13 1 0.000080701 -0.000000871 -0.000029368 14 1 0.000014899 -0.000006077 0.000068438 15 6 -0.001023557 -0.000000492 -0.000593298 16 6 -0.002081034 -0.000003749 -0.001586967 17 6 -0.002081046 0.000003807 -0.001586973 18 6 -0.001023571 0.000000543 -0.000593298 19 8 -0.000590634 0.000000030 -0.000051870 20 1 -0.000228383 0.000005950 -0.000176592 21 1 -0.000228384 -0.000005945 -0.000176591 22 8 -0.000716903 -0.000030937 -0.000179835 23 8 -0.000716888 0.000030999 -0.000179845 ------------------------------------------------------------------- Cartesian Forces: Max 0.002081046 RMS 0.000691575 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 = 0.000000015 at pt 69 Maximum DWI gradient std dev = 0.002716651 at pt 71 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 7.24618 # 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 2.619970 0.760930 -0.456784 2 6 0 2.619941 -0.761074 -0.456740 3 6 0 1.752795 -1.409278 0.555881 4 6 0 1.025413 -0.724299 1.453148 5 6 0 1.025486 0.724325 1.453144 6 6 0 1.752920 1.409226 0.555861 7 1 0 3.672218 1.126515 -0.294908 8 1 0 2.310825 -1.129466 -1.474442 9 1 0 1.752360 -2.510799 0.539719 10 1 0 0.402812 -1.231881 2.206235 11 1 0 0.402952 1.231974 2.206241 12 1 0 1.752595 2.510747 0.539692 13 1 0 3.672162 -1.126693 -0.294763 14 1 0 2.310792 1.129277 -1.474484 15 6 0 -1.545788 -1.136532 -0.343051 16 6 0 -0.570696 -0.674764 -1.380564 17 6 0 -0.570688 0.674784 -1.380575 18 6 0 -1.545771 1.136582 -0.343069 19 8 0 -2.128754 0.000034 0.253042 20 1 0 0.007872 -1.380709 -1.976775 21 1 0 0.007888 1.380712 -1.976799 22 8 0 -1.911019 2.223586 0.065052 23 8 0 -1.911053 -2.223524 0.065084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522004 0.000000 3 C 2.547015 1.482401 0.000000 4 C 2.897647 2.488281 1.342896 0.000000 5 C 2.488281 2.897646 2.426174 1.448624 0.000000 6 C 1.482401 2.547015 2.818504 2.426174 1.342895 7 H 1.125647 2.167134 3.292154 3.672437 3.197286 8 H 2.169054 1.125603 2.124125 3.222922 3.695862 9 H 3.528453 2.192524 1.101639 2.134101 3.439290 10 H 3.997343 3.496963 2.139530 1.101095 2.186690 11 H 3.496963 3.997342 3.394404 2.186690 1.101095 12 H 2.192524 3.528453 3.920058 3.439290 2.134101 13 H 2.167136 1.125648 2.118353 3.197248 3.672375 14 H 1.125604 2.169056 3.298182 3.695804 3.222887 15 C 4.578956 4.184159 3.429740 3.163438 3.646993 16 C 3.618693 3.322810 3.112545 3.252682 3.540501 17 C 3.322816 3.618739 3.673112 3.540474 3.252721 18 C 4.184190 4.578993 4.262635 3.646953 3.163495 19 O 4.861398 4.861396 4.140566 3.451620 3.451677 20 H 3.704058 3.085021 3.075698 3.637394 4.151030 21 H 3.085053 3.704139 4.152495 4.151020 3.637426 22 O 4.789732 5.450693 5.182870 4.386281 3.577379 23 O 5.450641 4.789673 3.785190 3.577322 4.386319 6 7 8 9 10 6 C 0.000000 7 H 2.118357 0.000000 8 H 3.298233 2.886891 0.000000 9 H 3.920058 4.196727 2.505357 0.000000 10 H 3.394404 4.744130 4.147094 2.496835 0.000000 11 H 2.139530 4.117642 4.771143 4.313531 2.463855 12 H 1.101639 2.509504 4.197559 5.021546 4.313530 13 H 3.292102 2.253208 1.801357 2.509532 4.117609 14 H 2.124121 1.801357 2.258742 4.197501 4.771073 15 C 4.262676 5.687820 4.019149 3.680445 3.210139 16 C 3.673139 4.735565 2.918687 3.529179 3.758087 17 C 3.112610 4.402838 3.401065 4.385433 4.177114 18 C 3.429836 5.218222 4.613926 4.996036 3.988176 19 O 4.140642 5.934685 4.895899 4.631361 3.426573 20 H 4.152490 4.747871 2.370454 3.263906 4.204247 21 H 3.075763 4.039888 3.443381 4.951758 4.947665 22 O 3.785304 5.701375 5.606867 6.005002 4.677470 23 O 5.182899 6.521141 4.625080 3.705186 3.304823 11 12 13 14 15 11 H 0.000000 12 H 2.496834 0.000000 13 H 4.744056 4.196668 0.000000 14 H 4.147063 2.505384 2.886948 0.000000 15 C 3.988271 4.996120 5.218182 4.613809 0.000000 16 C 4.177177 4.385492 4.402845 3.400935 1.496819 17 C 3.758149 3.529281 4.735618 2.918614 2.303941 18 C 3.210235 3.680600 5.687845 4.019108 2.273115 19 O 3.426689 4.631492 5.934663 4.895824 1.409595 20 H 4.947709 4.951777 4.039889 3.443220 2.267716 21 H 4.204287 3.264002 4.747971 2.370423 3.379284 22 O 3.304913 3.705376 6.521176 4.625080 3.404458 23 O 4.677568 6.005072 5.701300 5.606739 1.217187 16 17 18 19 20 16 C 0.000000 17 C 1.349548 0.000000 18 C 2.303941 1.496818 0.000000 19 O 2.356175 2.356176 1.409596 0.000000 20 H 1.090214 2.217034 3.379284 3.382854 0.000000 21 H 2.217034 1.090214 2.267715 3.382854 2.761421 22 O 3.505239 2.507012 1.217187 2.242082 4.565319 23 O 2.507013 3.505239 3.404458 2.242082 2.926055 21 22 23 21 H 0.000000 22 O 2.926055 0.000000 23 O 4.565320 4.447110 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): 1.1749098 0.7237119 0.5834821 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 454.4350196036 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000275 0.000000 0.000087 Rot= 1.000000 0.000000 -0.000053 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) = -0.866247001305E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-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 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=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=4.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.50D-05 Max=8.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.00D-06 Max=2.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.02D-07 Max=4.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.23D-08 Max=8.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.41D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-09 Max=2.26D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000897289 0.000004843 0.000453807 2 6 0.000897431 -0.000004866 0.000453891 3 6 0.001483343 -0.000009066 0.000934651 4 6 0.001407330 0.000002441 0.000866044 5 6 0.001407349 -0.000002515 0.000866065 6 6 0.001483329 0.000008990 0.000934640 7 1 0.000075403 0.000000577 -0.000026089 8 1 0.000015813 0.000005239 0.000064083 9 1 0.000151872 0.000002428 0.000101310 10 1 0.000132085 0.000001064 0.000084016 11 1 0.000132091 -0.000001072 0.000084021 12 1 0.000151873 -0.000002438 0.000101311 13 1 0.000075428 -0.000000567 -0.000026057 14 1 0.000015778 -0.000005253 0.000064090 15 6 -0.000978246 0.000000037 -0.000571930 16 6 -0.001983842 -0.000004111 -0.001502301 17 6 -0.001983850 0.000004166 -0.001502301 18 6 -0.000978252 0.000000010 -0.000571926 19 8 -0.000560855 0.000000029 -0.000062050 20 1 -0.000218972 0.000005772 -0.000167039 21 1 -0.000218973 -0.000005768 -0.000167038 22 8 -0.000701721 -0.000027565 -0.000205595 23 8 -0.000701704 0.000027624 -0.000205601 ------------------------------------------------------------------- Cartesian Forces: Max 0.001983850 RMS 0.000662267 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 69 Maximum DWI gradient std dev = 0.002678713 at pt 71 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 7.50501 # 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 2.626072 0.760924 -0.453678 2 6 0 2.626044 -0.761068 -0.453633 3 6 0 1.762873 -1.409319 0.562298 4 6 0 1.035269 -0.724300 1.459241 5 6 0 1.035342 0.724326 1.459238 6 6 0 1.762999 1.409267 0.562278 7 1 0 3.678962 1.126700 -0.296830 8 1 0 2.311814 -1.129240 -1.469909 9 1 0 1.764514 -2.510847 0.547838 10 1 0 0.413919 -1.231813 2.213379 11 1 0 0.414059 1.231905 2.213386 12 1 0 1.764749 2.510794 0.547810 13 1 0 3.678907 -1.126877 -0.296681 14 1 0 2.311777 1.129050 -1.469950 15 6 0 -1.552530 -1.136519 -0.346970 16 6 0 -0.584253 -0.674722 -1.390915 17 6 0 -0.584244 0.674743 -1.390927 18 6 0 -1.552513 1.136570 -0.346987 19 8 0 -2.131714 0.000034 0.252773 20 1 0 -0.009420 -1.380579 -1.990851 21 1 0 -0.009405 1.380583 -1.990875 22 8 0 -1.914707 2.223512 0.063938 23 8 0 -1.914741 -2.223451 0.063969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521992 0.000000 3 C 2.547013 1.482367 0.000000 4 C 2.897552 2.488173 1.342820 0.000000 5 C 2.488174 2.897551 2.426158 1.448626 0.000000 6 C 1.482367 2.547013 2.818586 2.426158 1.342820 7 H 1.125598 2.167232 3.292551 3.674112 3.199126 8 H 2.168917 1.125658 2.123593 3.220786 3.693912 9 H 3.528427 2.192465 1.101624 2.134058 3.439285 10 H 3.997226 3.496863 2.139452 1.101077 2.186636 11 H 3.496864 3.997225 3.394327 2.186636 1.101077 12 H 2.192465 3.528427 3.920140 3.439285 2.134058 13 H 2.167234 1.125598 2.118681 3.199087 3.674050 14 H 1.125659 2.168919 3.297673 3.693852 3.220750 15 C 4.590468 4.196763 3.448635 3.182613 3.663634 16 C 3.639462 3.345438 3.140649 3.278521 3.564238 17 C 3.345444 3.639508 3.696940 3.564211 3.278560 18 C 4.196793 4.590505 4.277866 3.663593 3.182670 19 O 4.869760 4.869758 4.153299 3.465546 3.465603 20 H 3.727567 3.113278 3.108122 3.664043 4.174358 21 H 3.113309 3.727649 4.176508 4.174347 3.664075 22 O 4.798517 5.458389 5.193305 4.397593 3.591268 23 O 5.458336 4.798458 3.799472 3.591210 4.397630 6 7 8 9 10 6 C 0.000000 7 H 2.118685 0.000000 8 H 3.297726 2.886949 0.000000 9 H 3.920140 4.196466 2.505928 0.000000 10 H 3.394327 4.745971 4.144772 2.496810 0.000000 11 H 2.139452 4.119690 4.768977 4.313464 2.463719 12 H 1.101624 2.508654 4.197656 5.021641 4.313464 13 H 3.292498 2.253578 1.801502 2.508682 4.119656 14 H 2.123589 1.801502 2.258289 4.197596 4.768905 15 C 4.277907 5.700279 4.024202 3.700302 3.229766 16 C 3.696967 4.755749 2.932581 3.556237 3.781222 17 C 3.140714 4.424505 3.412879 4.407205 4.197893 18 C 3.448731 5.231725 4.618211 5.010691 4.003944 19 O 4.153374 5.944359 4.897738 4.644586 3.441173 20 H 4.176503 4.770778 2.392213 3.296860 4.228108 21 H 3.108187 4.066730 3.458131 4.973437 4.967854 22 O 3.799586 5.711591 5.608663 6.015395 4.688483 23 O 5.193334 6.530176 4.627510 3.722048 3.320537 11 12 13 14 15 11 H 0.000000 12 H 2.496810 0.000000 13 H 4.745896 4.196406 0.000000 14 H 4.144741 2.505956 2.887007 0.000000 15 C 4.004040 5.010775 5.231688 4.618090 0.000000 16 C 4.197958 4.407264 4.424514 3.412745 1.496876 17 C 3.781285 3.556340 4.755804 2.932504 2.303930 18 C 3.229862 3.700457 5.700305 4.024158 2.273089 19 O 3.441290 4.644716 5.944338 4.897659 1.409574 20 H 4.967899 4.973456 4.066735 3.457967 2.267839 21 H 4.228149 3.296957 4.770880 2.392178 3.379269 22 O 3.320627 3.722238 6.530212 4.627507 3.404384 23 O 4.688581 6.015465 5.711518 5.608531 1.217164 16 17 18 19 20 16 C 0.000000 17 C 1.349465 0.000000 18 C 2.303930 1.496876 0.000000 19 O 2.356193 2.356193 1.409574 0.000000 20 H 1.090224 2.216908 3.379269 3.382908 0.000000 21 H 2.216908 1.090224 2.267839 3.382908 2.761162 22 O 3.505206 2.507079 1.217164 2.242010 4.565276 23 O 2.507080 3.505206 3.404384 2.242010 2.926254 21 22 23 21 H 0.000000 22 O 2.926254 0.000000 23 O 4.565276 4.446963 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): 1.1720794 0.7182642 0.5806423 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 453.8637153469 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000275 0.000000 0.000093 Rot= 1.000000 0.000000 -0.000054 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) = -0.870450450685E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-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 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=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.64D-04 Max=4.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.49D-05 Max=8.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.38D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.98D-06 Max=2.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.97D-07 Max=4.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.13D-08 Max=8.04D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=2.20D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000840538 0.000004501 0.000425907 2 6 0.000840685 -0.000004522 0.000425994 3 6 0.001395868 -0.000006200 0.000878873 4 6 0.001392610 0.000002478 0.000873014 5 6 0.001392632 -0.000002551 0.000873036 6 6 0.001395856 0.000006129 0.000878863 7 1 0.000070474 0.000000303 -0.000023408 8 1 0.000016239 0.000004527 0.000060094 9 1 0.000139684 0.000001937 0.000092478 10 1 0.000133037 0.000001026 0.000085938 11 1 0.000133044 -0.000001035 0.000085943 12 1 0.000139685 -0.000001945 0.000092478 13 1 0.000070500 -0.000000291 -0.000023375 14 1 0.000016203 -0.000004541 0.000060101 15 6 -0.000935098 0.000000552 -0.000550925 16 6 -0.001890420 -0.000004348 -0.001421345 17 6 -0.001890412 0.000004399 -0.001421330 18 6 -0.000935100 -0.000000508 -0.000550919 19 8 -0.000532996 0.000000028 -0.000070949 20 1 -0.000209615 0.000005585 -0.000157772 21 1 -0.000209615 -0.000005581 -0.000157771 22 8 -0.000686908 -0.000024421 -0.000227461 23 8 -0.000686892 0.000024478 -0.000227465 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890420 RMS 0.000634343 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 = 0.000000011 at pt 69 Maximum DWI gradient std dev = 0.002655902 at pt 71 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 7.76383 # 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 2.632047 0.760918 -0.450636 2 6 0 2.632019 -0.761062 -0.450590 3 6 0 1.772788 -1.409348 0.568608 4 6 0 1.045438 -0.724299 1.465634 5 6 0 1.045512 0.724324 1.465631 6 6 0 1.772913 1.409295 0.568588 7 1 0 3.685546 1.126858 -0.298641 8 1 0 2.312892 -1.129045 -1.465458 9 1 0 1.776207 -2.510874 0.555595 10 1 0 0.425555 -1.231752 2.220991 11 1 0 0.425696 1.231843 2.220999 12 1 0 1.776442 2.510820 0.555568 13 1 0 3.685493 -1.127034 -0.298490 14 1 0 2.312852 1.128854 -1.465500 15 6 0 -1.559265 -1.136506 -0.350911 16 6 0 -0.597743 -0.674685 -1.401144 17 6 0 -0.597734 0.674706 -1.401155 18 6 0 -1.559248 1.136557 -0.350929 19 8 0 -2.134658 0.000034 0.252445 20 1 0 -0.026691 -1.380470 -2.004777 21 1 0 -0.026676 1.380474 -2.004802 22 8 0 -1.918476 2.223448 0.062662 23 8 0 -1.918511 -2.223386 0.062693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521980 0.000000 3 C 2.547006 1.482336 0.000000 4 C 2.897462 2.488073 1.342753 0.000000 5 C 2.488073 2.897461 2.426136 1.448622 0.000000 6 C 1.482336 2.547006 2.818643 2.426136 1.342753 7 H 1.125556 2.167314 3.292888 3.675544 3.200699 8 H 2.168798 1.125704 2.123136 3.218938 3.692223 9 H 3.528397 2.192411 1.101608 2.134021 3.439271 10 H 3.997115 3.496767 2.139380 1.101058 2.186583 11 H 3.496768 3.997114 3.394251 2.186583 1.101058 12 H 2.192411 3.528397 3.920192 3.439271 2.134021 13 H 2.167316 1.125556 2.118963 3.200659 3.675479 14 H 1.125705 2.168800 3.297231 3.692162 3.218901 15 C 4.601875 4.209246 3.467352 3.202223 3.680676 16 C 3.660050 3.367845 3.168449 3.304682 3.588302 17 C 3.367849 3.660097 3.720568 3.588274 3.304722 18 C 4.209275 4.601914 4.292976 3.680636 3.202281 19 O 4.877985 4.877985 4.165867 3.479871 3.479928 20 H 3.750972 3.141322 3.140266 3.691041 4.198037 21 H 3.141351 3.751054 4.200430 4.198026 3.691074 22 O 4.807258 5.466053 5.203712 4.409346 3.605679 23 O 5.465999 4.807200 3.813698 3.605621 4.409383 6 7 8 9 10 6 C 0.000000 7 H 2.118967 0.000000 8 H 3.297285 2.886995 0.000000 9 H 3.920192 4.196236 2.506420 0.000000 10 H 3.394251 4.747540 4.142765 2.496790 0.000000 11 H 2.139380 4.121436 4.767102 4.313395 2.463594 12 H 1.101608 2.507928 4.197731 5.021694 4.313395 13 H 3.292833 2.253892 1.801625 2.507957 4.121402 14 H 2.123132 1.801625 2.257899 4.197670 4.767029 15 C 4.293017 5.712582 4.029376 3.719679 3.250117 16 C 3.720595 4.775734 2.946587 3.582745 3.804908 17 C 3.168514 4.445950 3.424821 4.428588 4.219200 18 C 3.467448 5.245064 4.622618 5.025017 4.020336 19 O 4.165943 5.953840 4.899664 4.657405 3.456466 20 H 4.200425 4.793569 2.414069 3.329229 4.252501 21 H 3.140332 4.093397 3.473061 4.994858 4.988543 22 O 3.813812 5.721723 5.610600 6.025568 4.700135 23 O 5.203740 6.539125 4.630075 3.738521 3.337099 11 12 13 14 15 11 H 0.000000 12 H 2.496790 0.000000 13 H 4.747463 4.196174 0.000000 14 H 4.142733 2.506448 2.887055 0.000000 15 C 4.020431 5.025101 5.245028 4.622494 0.000000 16 C 4.219265 4.428648 4.445962 3.424683 1.496928 17 C 3.804972 3.582848 4.775790 2.946507 2.303919 18 C 3.250214 3.719834 5.712609 4.029328 2.273063 19 O 3.456584 4.657536 5.953820 4.899583 1.409553 20 H 4.988589 4.994878 4.093404 3.472894 2.267945 21 H 4.252543 3.329326 4.793672 2.414031 3.379256 22 O 3.337191 3.738712 6.539162 4.630070 3.404316 23 O 4.700233 6.025638 5.721652 5.610465 1.217142 16 17 18 19 20 16 C 0.000000 17 C 1.349390 0.000000 18 C 2.303919 1.496927 0.000000 19 O 2.356207 2.356207 1.409553 0.000000 20 H 1.090232 2.216799 3.379256 3.382953 0.000000 21 H 2.216799 1.090232 2.267945 3.382953 2.760944 22 O 3.505173 2.507134 1.217142 2.241946 4.565236 23 O 2.507134 3.505173 3.404316 2.241946 2.926418 21 22 23 21 H 0.000000 22 O 2.926418 0.000000 23 O 4.565237 4.446834 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): 1.1692540 0.7128589 0.5778058 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 453.2949475264 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000275 0.000000 0.000099 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.874474095978E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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 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=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.63D-04 Max=4.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.48D-05 Max=8.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=2.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.92D-07 Max=4.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=9.03D-08 Max=7.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.41D-09 Max=2.14D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000787572 0.000004221 0.000399492 2 6 0.000787724 -0.000004237 0.000399585 3 6 0.001315570 -0.000003888 0.000827745 4 6 0.001373142 0.000002297 0.000873576 5 6 0.001373164 -0.000002370 0.000873596 6 6 0.001315558 0.000003822 0.000827735 7 1 0.000065865 0.000000057 -0.000021242 8 1 0.000016313 0.000003916 0.000056437 9 1 0.000128858 0.000001546 0.000084673 10 1 0.000133194 0.000001012 0.000086970 11 1 0.000133201 -0.000001020 0.000086975 12 1 0.000128858 -0.000001554 0.000084673 13 1 0.000065891 -0.000000046 -0.000021208 14 1 0.000016276 -0.000003932 0.000056444 15 6 -0.000893913 0.000001039 -0.000530170 16 6 -0.001800396 -0.000004498 -0.001343714 17 6 -0.001800385 0.000004546 -0.001343700 18 6 -0.000893911 -0.000000998 -0.000530158 19 8 -0.000507126 0.000000027 -0.000078791 20 1 -0.000200346 0.000005391 -0.000148807 21 1 -0.000200344 -0.000005387 -0.000148804 22 8 -0.000672390 -0.000021530 -0.000245653 23 8 -0.000672375 0.000021585 -0.000245656 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800396 RMS 0.000607585 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 = 0.000000009 at pt 69 Maximum DWI gradient std dev = 0.002645088 at pt 71 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 8.02266 # 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 2.637899 0.760912 -0.447657 2 6 0 2.637872 -0.761056 -0.447611 3 6 0 1.782558 -1.409367 0.574821 4 6 0 1.055896 -0.724296 1.472298 5 6 0 1.055970 0.724320 1.472295 6 6 0 1.782684 1.409314 0.574800 7 1 0 3.691981 1.126991 -0.300370 8 1 0 2.314035 -1.128879 -1.461086 9 1 0 1.787493 -2.510886 0.563031 10 1 0 0.437676 -1.231695 2.229024 11 1 0 0.437818 1.231786 2.229032 12 1 0 1.787728 2.510832 0.563003 13 1 0 3.691930 -1.127165 -0.300216 14 1 0 2.313991 1.128687 -1.461128 15 6 0 -1.565993 -1.136494 -0.354871 16 6 0 -0.611161 -0.674651 -1.411243 17 6 0 -0.611152 0.674672 -1.411255 18 6 0 -1.565977 1.136545 -0.354888 19 8 0 -2.137589 0.000034 0.252060 20 1 0 -0.043918 -1.380380 -2.018536 21 1 0 -0.043902 1.380384 -2.018560 22 8 0 -1.922330 2.223392 0.061233 23 8 0 -1.922365 -2.223330 0.061264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521968 0.000000 3 C 2.546994 1.482307 0.000000 4 C 2.897378 2.487981 1.342693 0.000000 5 C 2.487981 2.897377 2.426110 1.448616 0.000000 6 C 1.482307 2.546994 2.818681 2.426110 1.342693 7 H 1.125520 2.167383 3.293170 3.676759 3.202036 8 H 2.168695 1.125743 2.122748 3.217350 3.690772 9 H 3.528362 2.192360 1.101593 2.133988 3.439250 10 H 3.997009 3.496676 2.139314 1.101039 2.186532 11 H 3.496676 3.997009 3.394176 2.186532 1.101039 12 H 2.192360 3.528362 3.920220 3.439250 2.133988 13 H 2.167385 1.125521 2.119204 3.201996 3.676693 14 H 1.125744 2.168697 3.296851 3.690709 3.217312 15 C 4.613184 4.221616 3.485912 3.222229 3.698088 16 C 3.680452 3.390025 3.195958 3.331119 3.612649 17 C 3.390028 3.680501 3.744003 3.612622 3.331158 18 C 4.221644 4.613224 4.307982 3.698047 3.222287 19 O 4.886085 4.886086 4.178294 3.494565 3.494622 20 H 3.774246 3.169127 3.172121 3.718327 4.222015 21 H 3.169154 3.774329 4.224250 4.222004 3.718360 22 O 4.815964 5.473692 5.214107 4.421516 3.620578 23 O 5.473637 4.815907 3.827888 3.620519 4.421553 6 7 8 9 10 6 C 0.000000 7 H 2.119208 0.000000 8 H 3.296906 2.887031 0.000000 9 H 3.920220 4.196032 2.506838 0.000000 10 H 3.394176 4.748867 4.141039 2.496772 0.000000 11 H 2.139314 4.122916 4.765491 4.313325 2.463481 12 H 1.101593 2.507311 4.197789 5.021718 4.313325 13 H 3.293114 2.254157 1.801726 2.507340 4.122881 14 H 2.122743 1.801726 2.257566 4.197727 4.765415 15 C 4.308023 5.724738 4.034648 3.738632 3.271126 16 C 3.744031 4.795517 2.960671 3.608747 3.829086 17 C 3.196022 4.467170 3.436859 4.449616 4.240979 18 C 3.486008 5.258249 4.627127 5.039056 4.037299 19 O 4.178369 5.963145 4.901660 4.669871 3.472396 20 H 4.224245 4.816216 2.435968 3.361041 4.277359 21 H 3.172186 4.119855 3.488129 5.016034 5.009675 22 O 3.828003 5.731784 5.612661 6.035560 4.712386 23 O 5.214135 6.548000 4.632759 3.754664 3.354447 11 12 13 14 15 11 H 0.000000 12 H 2.496772 0.000000 13 H 4.748788 4.195969 0.000000 14 H 4.141006 2.506867 2.887092 0.000000 15 C 4.037395 5.039139 5.258215 4.626999 0.000000 16 C 4.241045 4.449676 4.467184 3.436717 1.496973 17 C 3.829151 3.608850 4.795575 2.960587 2.303908 18 C 3.271224 3.738787 5.724767 4.034597 2.273039 19 O 3.472514 4.670001 5.963127 4.901575 1.409533 20 H 5.009721 5.016054 4.119866 3.487958 2.268033 21 H 4.277402 3.361138 4.816321 2.435927 3.379245 22 O 3.354540 3.754854 6.548038 4.632750 3.404255 23 O 4.712484 6.035629 5.731714 5.612522 1.217120 16 17 18 19 20 16 C 0.000000 17 C 1.349323 0.000000 18 C 2.303907 1.496972 0.000000 19 O 2.356218 2.356218 1.409533 0.000000 20 H 1.090239 2.216705 3.379245 3.382988 0.000000 21 H 2.216705 1.090239 2.268033 3.382988 2.760763 22 O 3.505140 2.507178 1.217120 2.241890 4.565199 23 O 2.507178 3.505140 3.404255 2.241890 2.926550 21 22 23 21 H 0.000000 22 O 2.926550 0.000000 23 O 4.565199 4.446722 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): 1.1664405 0.7074970 0.5749718 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 452.7290117517 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000276 0.000000 0.000105 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) = -0.878325155796E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-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 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=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.63D-04 Max=4.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.46D-05 Max=8.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.95D-06 Max=2.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.87D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.94D-08 Max=7.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.40D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.08D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000738262 0.000003994 0.000374566 2 6 0.000738419 -0.000004009 0.000374664 3 6 0.001241597 -0.000001997 0.000780600 4 6 0.001349374 0.000001965 0.000868303 5 6 0.001349398 -0.000002037 0.000868324 6 6 0.001241584 0.000001936 0.000780588 7 1 0.000061563 -0.000000162 -0.000019489 8 1 0.000016130 0.000003393 0.000053086 9 1 0.000119219 0.000001241 0.000077763 10 1 0.000132622 0.000001012 0.000087192 11 1 0.000132630 -0.000001020 0.000087197 12 1 0.000119221 -0.000001248 0.000077764 13 1 0.000061590 0.000000176 -0.000019453 14 1 0.000016091 -0.000003410 0.000053092 15 6 -0.000854508 0.000001468 -0.000509594 16 6 -0.001713476 -0.000004565 -0.001269119 17 6 -0.001713469 0.000004610 -0.001269109 18 6 -0.000854503 -0.000001428 -0.000509585 19 8 -0.000483231 0.000000025 -0.000085724 20 1 -0.000191197 0.000005198 -0.000140139 21 1 -0.000191193 -0.000005194 -0.000140135 22 8 -0.000658065 -0.000018905 -0.000260393 23 8 -0.000658056 0.000018957 -0.000260398 ------------------------------------------------------------------- Cartesian Forces: Max 0.001713476 RMS 0.000581809 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 = 0.000000008 at pt 69 Maximum DWI gradient std dev = 0.002645082 at pt 71 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 8.28148 # 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 2.643636 0.760906 -0.444740 2 6 0 2.643611 -0.761051 -0.444693 3 6 0 1.792203 -1.409378 0.580946 4 6 0 1.066618 -0.724291 1.479201 5 6 0 1.066692 0.724315 1.479198 6 6 0 1.792328 1.409324 0.580925 7 1 0 3.698277 1.127101 -0.302039 8 1 0 2.315224 -1.128739 -1.456787 9 1 0 1.798421 -2.510887 0.570179 10 1 0 0.450239 -1.231645 2.237431 11 1 0 0.450381 1.231734 2.237440 12 1 0 1.798657 2.510832 0.570152 13 1 0 3.698228 -1.127274 -0.301881 14 1 0 2.315176 1.128546 -1.456829 15 6 0 -1.572717 -1.136482 -0.358846 16 6 0 -0.624500 -0.674620 -1.421209 17 6 0 -0.624492 0.674642 -1.421220 18 6 0 -1.572700 1.136533 -0.358863 19 8 0 -2.140514 0.000034 0.251619 20 1 0 -0.061080 -1.380306 -2.032109 21 1 0 -0.061064 1.380310 -2.032133 22 8 0 -1.926271 2.223345 0.059658 23 8 0 -1.926305 -2.223282 0.059690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521957 0.000000 3 C 2.546979 1.482281 0.000000 4 C 2.897300 2.487896 1.342640 0.000000 5 C 2.487896 2.897299 2.426081 1.448606 0.000000 6 C 1.482281 2.546979 2.818703 2.426081 1.342640 7 H 1.125491 2.167438 3.293404 3.677784 3.203167 8 H 2.168607 1.125775 2.122419 3.215995 3.689533 9 H 3.528325 2.192313 1.101578 2.133959 3.439225 10 H 3.996910 3.496588 2.139253 1.101019 2.186483 11 H 3.496589 3.996909 3.394103 2.186483 1.101019 12 H 2.192313 3.528325 3.920230 3.439225 2.133958 13 H 2.167440 1.125492 2.119409 3.203126 3.677717 14 H 1.125775 2.168609 3.296526 3.689468 3.215955 15 C 4.624402 4.233880 3.504336 3.242593 3.715838 16 C 3.700668 3.411980 3.223189 3.357786 3.637240 17 C 3.411981 3.700718 3.767257 3.637212 3.357826 18 C 4.233906 4.624443 4.322902 3.715797 3.242651 19 O 4.894071 4.894073 4.190604 3.509601 3.509659 20 H 3.797370 3.196673 3.203679 3.745846 4.246243 21 H 3.196698 3.797454 4.247957 4.246232 3.745879 22 O 4.824645 5.481315 5.224506 4.434078 3.635934 23 O 5.481258 4.824589 3.842064 3.635874 4.434114 6 7 8 9 10 6 C 0.000000 7 H 2.119414 0.000000 8 H 3.296583 2.887057 0.000000 9 H 3.920230 4.195852 2.507192 0.000000 10 H 3.394103 4.749983 4.139566 2.496755 0.000000 11 H 2.139253 4.124164 4.764115 4.313256 2.463379 12 H 1.101578 2.506788 4.197833 5.021718 4.313256 13 H 3.293346 2.254375 1.801808 2.506818 4.124128 14 H 2.122415 1.801808 2.257285 4.197769 4.764037 15 C 4.322942 5.736760 4.040002 3.757213 3.292728 16 C 3.767284 4.815096 2.974806 3.634288 3.853698 17 C 3.223253 4.488164 3.448967 4.470321 4.263180 18 C 3.504431 5.271292 4.631722 5.052846 4.054786 19 O 4.190679 5.972294 4.903711 4.682031 3.488908 20 H 4.247953 4.838698 2.457865 3.392324 4.302618 21 H 3.203744 4.146081 3.503298 5.036976 5.031194 22 O 3.842178 5.741787 5.614833 6.045404 4.725192 23 O 5.224534 6.556817 4.635547 3.770531 3.372516 11 12 13 14 15 11 H 0.000000 12 H 2.496755 0.000000 13 H 4.749903 4.195787 0.000000 14 H 4.139532 2.507221 2.887120 0.000000 15 C 4.054883 5.052929 5.271261 4.631590 0.000000 16 C 4.263246 4.470382 4.488181 3.448822 1.497012 17 C 3.853764 3.634392 4.815156 2.974717 2.303897 18 C 3.292827 3.757368 5.736790 4.039947 2.273015 19 O 3.489027 4.682161 5.972277 4.903621 1.409514 20 H 5.031242 5.036997 4.146096 3.503123 2.268106 21 H 4.302662 3.392422 4.838804 2.457819 3.379234 22 O 3.372610 3.770721 6.556855 4.635536 3.404200 23 O 4.725291 6.045473 5.741719 5.614690 1.217100 16 17 18 19 20 16 C 0.000000 17 C 1.349263 0.000000 18 C 2.303896 1.497012 0.000000 19 O 2.356227 2.356228 1.409514 0.000000 20 H 1.090244 2.216625 3.379234 3.383016 0.000000 21 H 2.216625 1.090244 2.268106 3.383016 2.760616 22 O 3.505107 2.507212 1.217100 2.241843 4.565164 23 O 2.507212 3.505108 3.404200 2.241843 2.926653 21 22 23 21 H 0.000000 22 O 2.926653 0.000000 23 O 4.565165 4.446627 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): 1.1636456 0.7021787 0.5721390 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 452.1661278785 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000277 0.000000 0.000110 Rot= 1.000000 0.000000 -0.000057 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) = -0.882009711196E-01 A.U. after 11 cycles NFock= 10 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 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=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.62D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.45D-05 Max=8.01D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=2.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.82D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.85D-08 Max=7.80D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.40D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-09 Max=2.02D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000692465 0.000003810 0.000351116 2 6 0.000692629 -0.000003822 0.000351218 3 6 0.001173173 -0.000000436 0.000736843 4 6 0.001321742 0.000001526 0.000857782 5 6 0.001321767 -0.000001596 0.000857801 6 6 0.001173162 0.000000379 0.000736832 7 1 0.000057547 -0.000000351 -0.000018054 8 1 0.000015767 0.000002950 0.000050007 9 1 0.000110609 0.000001009 0.000071621 10 1 0.000131391 0.000001024 0.000086697 11 1 0.000131398 -0.000001033 0.000086701 12 1 0.000110610 -0.000001015 0.000071621 13 1 0.000057575 0.000000365 -0.000018016 14 1 0.000015727 -0.000002968 0.000050013 15 6 -0.000816719 0.000001851 -0.000489162 16 6 -0.001629431 -0.000004569 -0.001197339 17 6 -0.001629416 0.000004611 -0.001197322 18 6 -0.000816712 -0.000001814 -0.000489149 19 8 -0.000461260 0.000000024 -0.000091854 20 1 -0.000182183 0.000005001 -0.000131770 21 1 -0.000182178 -0.000004997 -0.000131767 22 8 -0.000643835 -0.000016536 -0.000271906 23 8 -0.000643830 0.000016586 -0.000271911 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629431 RMS 0.000556866 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 = 0.000000007 at pt 69 Maximum DWI gradient std dev = 0.002653880 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 8.54031 # 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 2.649268 0.760901 -0.441882 2 6 0 2.649244 -0.761045 -0.441835 3 6 0 1.801741 -1.409384 0.586991 4 6 0 1.077581 -0.724286 1.486316 5 6 0 1.077656 0.724309 1.486314 6 6 0 1.801866 1.409329 0.586971 7 1 0 3.704447 1.127191 -0.303665 8 1 0 2.316446 -1.128623 -1.452555 9 1 0 1.809038 -2.510879 0.577074 10 1 0 0.463203 -1.231598 2.246168 11 1 0 0.463346 1.231687 2.246178 12 1 0 1.809274 2.510824 0.577047 13 1 0 3.704400 -1.127362 -0.303503 14 1 0 2.316393 1.128427 -1.452597 15 6 0 -1.579438 -1.136470 -0.362833 16 6 0 -0.637759 -0.674593 -1.431037 17 6 0 -0.637750 0.674615 -1.431048 18 6 0 -1.579422 1.136522 -0.362850 19 8 0 -2.143438 0.000034 0.251120 20 1 0 -0.078163 -1.380246 -2.045485 21 1 0 -0.078146 1.380251 -2.045509 22 8 0 -1.930301 2.223305 0.057948 23 8 0 -1.930335 -2.223242 0.057979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521946 0.000000 3 C 2.546962 1.482258 0.000000 4 C 2.897227 2.487819 1.342591 0.000000 5 C 2.487819 2.897227 2.426051 1.448595 0.000000 6 C 1.482258 2.546962 2.818713 2.426051 1.342591 7 H 1.125467 2.167483 3.293595 3.678644 3.204118 8 H 2.168531 1.125799 2.122145 3.214847 3.688483 9 H 3.528286 2.192268 1.101564 2.133932 3.439197 10 H 3.996817 3.496506 2.139196 1.101000 2.186437 11 H 3.496507 3.996817 3.394032 2.186436 1.101000 12 H 2.192268 3.528286 3.920227 3.439197 2.133932 13 H 2.167484 1.125468 2.119582 3.204076 3.678575 14 H 1.125800 2.168533 3.296251 3.688416 3.214806 15 C 4.635539 4.246050 3.522644 3.263281 3.733897 16 C 3.720701 3.433713 3.250156 3.384644 3.662036 17 C 3.433712 3.720752 3.790336 3.662008 3.384684 18 C 4.246075 4.635581 4.337752 3.733857 3.263340 19 O 4.901958 4.901961 4.202821 3.524956 3.525013 20 H 3.820331 3.223950 3.234937 3.773546 4.270676 21 H 3.223972 3.820416 4.271545 4.270664 3.773580 22 O 4.833312 5.488931 5.234926 4.447008 3.651715 23 O 5.488873 4.833258 3.856243 3.651654 4.447044 6 7 8 9 10 6 C 0.000000 7 H 2.119587 0.000000 8 H 3.296310 2.887074 0.000000 9 H 3.920227 4.195692 2.507487 0.000000 10 H 3.394032 4.750916 4.138317 2.496739 0.000000 11 H 2.139196 4.125209 4.762947 4.313188 2.463286 12 H 1.101564 2.506347 4.197866 5.021703 4.313189 13 H 3.293536 2.254553 1.801871 2.506378 4.125173 14 H 2.122141 1.801871 2.257050 4.197800 4.762867 15 C 4.337792 5.748661 4.045426 3.775473 3.314864 16 C 3.790364 4.834475 2.988968 3.659409 3.878687 17 C 3.250220 4.508935 3.461127 4.490735 4.285752 18 C 3.522739 5.284209 4.636391 5.066424 4.072749 19 O 4.202895 5.981306 4.905806 4.693932 3.505954 20 H 4.271541 4.861000 2.479723 3.423109 4.328217 21 H 3.235002 4.172058 3.518538 5.057697 5.053050 22 O 3.856357 5.751749 5.617107 6.055134 4.738515 23 O 5.234953 6.565589 4.638432 3.786173 3.391247 11 12 13 14 15 11 H 0.000000 12 H 2.496739 0.000000 13 H 4.750833 4.195625 0.000000 14 H 4.138282 2.507518 2.887138 0.000000 15 C 4.072846 5.066507 5.284179 4.636254 0.000000 16 C 4.285819 4.490796 4.508955 3.460977 1.497047 17 C 3.878754 3.659513 4.834537 2.988875 2.303886 18 C 3.314964 3.775629 5.748692 4.045366 2.272992 19 O 3.506073 4.694062 5.981290 4.905712 1.409495 20 H 5.053098 5.057719 4.172078 3.518360 2.268165 21 H 4.328262 3.423207 4.861107 2.479673 3.379225 22 O 3.391342 3.786364 6.565628 4.638417 3.404152 23 O 4.738614 6.055203 5.751683 5.616959 1.217080 16 17 18 19 20 16 C 0.000000 17 C 1.349208 0.000000 18 C 2.303885 1.497047 0.000000 19 O 2.356235 2.356235 1.409495 0.000000 20 H 1.090248 2.216558 3.379225 3.383036 0.000000 21 H 2.216558 1.090248 2.268165 3.383036 2.760498 22 O 3.505075 2.507236 1.217080 2.241802 4.565132 23 O 2.507237 3.505075 3.404152 2.241802 2.926730 21 22 23 21 H 0.000000 22 O 2.926730 0.000000 23 O 4.565132 4.446547 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): 1.1608759 0.6969037 0.5693060 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 451.6064480162 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000279 0.000000 0.000116 Rot= 1.000000 0.000000 -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) = -0.885532938536E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-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 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=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.62D-04 Max=4.84D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.44D-05 Max=7.99D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.92D-06 Max=2.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.78D-07 Max=4.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.76D-08 Max=7.73D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.39D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=1.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000650019 0.000003664 0.000329114 2 6 0.000650189 -0.000003674 0.000329222 3 6 0.001109612 0.000000861 0.000695965 4 6 0.001290657 0.000001026 0.000842591 5 6 0.001290684 -0.000001094 0.000842611 6 6 0.001109600 -0.000000915 0.000695953 7 1 0.000053804 -0.000000515 -0.000016860 8 1 0.000015298 0.000002575 0.000047173 9 1 0.000102887 0.000000836 0.000066136 10 1 0.000129563 0.000001044 0.000085565 11 1 0.000129572 -0.000001052 0.000085570 12 1 0.000102889 -0.000000842 0.000066137 13 1 0.000053833 0.000000530 -0.000016820 14 1 0.000015255 -0.000002593 0.000047179 15 6 -0.000780405 0.000002191 -0.000468839 16 6 -0.001548062 -0.000004528 -0.001128189 17 6 -0.001548046 0.000004567 -0.001128171 18 6 -0.000780396 -0.000002155 -0.000468827 19 8 -0.000441115 0.000000022 -0.000097260 20 1 -0.000173324 0.000004806 -0.000123703 21 1 -0.000173320 -0.000004802 -0.000123699 22 8 -0.000629595 -0.000014413 -0.000280419 23 8 -0.000629597 0.000014460 -0.000280429 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548062 RMS 0.000532640 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 = 0.000000007 at pt 69 Maximum DWI gradient std dev = 0.002671698 at pt 71 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 8.79914 # 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 2.654805 0.760895 -0.439081 2 6 0 2.654783 -0.761040 -0.439033 3 6 0 1.811189 -1.409384 0.592966 4 6 0 1.088765 -0.724279 1.493616 5 6 0 1.088840 0.724302 1.493613 6 6 0 1.811314 1.409329 0.592945 7 1 0 3.710504 1.127262 -0.305262 8 1 0 2.317691 -1.128527 -1.448384 9 1 0 1.819387 -2.510866 0.583746 10 1 0 0.476531 -1.231557 2.255193 11 1 0 0.476675 1.231645 2.255203 12 1 0 1.819623 2.510810 0.583719 13 1 0 3.710459 -1.127432 -0.305097 14 1 0 2.317634 1.128330 -1.448426 15 6 0 -1.586160 -1.136459 -0.366829 16 6 0 -0.650934 -0.674568 -1.440724 17 6 0 -0.650925 0.674591 -1.440734 18 6 0 -1.586144 1.136511 -0.366846 19 8 0 -2.146369 0.000035 0.250564 20 1 0 -0.095152 -1.380200 -2.058654 21 1 0 -0.095135 1.380206 -2.058677 22 8 0 -1.934423 2.223272 0.056109 23 8 0 -1.934457 -2.223209 0.056140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521935 0.000000 3 C 2.546944 1.482236 0.000000 4 C 2.897161 2.487749 1.342548 0.000000 5 C 2.487749 2.897161 2.426020 1.448582 0.000000 6 C 1.482236 2.546944 2.818714 2.426020 1.342548 7 H 1.125448 2.167516 3.293750 3.679359 3.204911 8 H 2.168468 1.125818 2.121918 3.213882 3.687601 9 H 3.528246 2.192226 1.101550 2.133908 3.439167 10 H 3.996731 3.496429 2.139143 1.100981 2.186392 11 H 3.496430 3.996730 3.393964 2.186392 1.100981 12 H 2.192225 3.528245 3.920214 3.439167 2.133908 13 H 2.167518 1.125449 2.119727 3.204868 3.679289 14 H 1.125819 2.168470 3.296022 3.687532 3.213840 15 C 4.646607 4.258139 3.540858 3.284261 3.752239 16 C 3.740555 3.455232 3.276873 3.411653 3.687002 17 C 3.455229 3.740608 3.813252 3.686973 3.411693 18 C 4.258163 4.646651 4.352549 3.752199 3.284320 19 O 4.909765 4.909769 4.214969 3.540607 3.540665 20 H 3.843120 3.250950 3.265896 3.801383 4.295273 21 H 3.250970 3.843205 4.295008 4.295260 3.801417 22 O 4.841980 5.496552 5.245380 4.460286 3.667894 23 O 5.496494 4.841927 3.870446 3.667833 4.460322 6 7 8 9 10 6 C 0.000000 7 H 2.119732 0.000000 8 H 3.296082 2.887081 0.000000 9 H 3.920214 4.195550 2.507732 0.000000 10 H 3.393964 4.751688 4.137266 2.496723 0.000000 11 H 2.139143 4.126079 4.761964 4.313123 2.463202 12 H 1.101550 2.505978 4.197891 5.021676 4.313123 13 H 3.293689 2.254694 1.801918 2.506010 4.126041 14 H 2.121913 1.801918 2.256856 4.197823 4.761882 15 C 4.352589 5.760458 4.050911 3.793460 3.337475 16 C 3.813280 4.853660 3.003144 3.684149 3.904000 17 C 3.276937 4.529489 3.473323 4.510886 4.308646 18 C 3.540953 5.297014 4.641126 5.079824 4.091144 19 O 4.215043 5.990204 4.907943 4.705619 3.523487 20 H 4.295005 4.883111 2.501516 3.453424 4.354100 21 H 3.265960 4.197777 3.533826 5.078211 5.075192 22 O 3.870560 5.761686 5.619477 6.064779 4.752316 23 O 5.245407 6.574333 4.641410 3.801638 3.410582 11 12 13 14 15 11 H 0.000000 12 H 2.496723 0.000000 13 H 4.751603 4.195481 0.000000 14 H 4.137229 2.507764 2.887148 0.000000 15 C 4.091241 5.079908 5.296987 4.640984 0.000000 16 C 4.308715 4.510948 4.529513 3.473168 1.497077 17 C 3.904067 3.684253 4.853724 3.003046 2.303875 18 C 3.337575 3.793615 5.760490 4.050847 2.272969 19 O 3.523606 4.705749 5.990190 4.907844 1.409477 20 H 5.075242 5.078234 4.197801 3.533644 2.268212 21 H 4.354147 3.453523 4.883220 2.501460 3.379217 22 O 3.410679 3.801829 6.574373 4.641391 3.404108 23 O 4.752415 6.064848 5.761623 5.619324 1.217062 16 17 18 19 20 16 C 0.000000 17 C 1.349159 0.000000 18 C 2.303874 1.497077 0.000000 19 O 2.356240 2.356240 1.409477 0.000000 20 H 1.090251 2.216500 3.379216 3.383049 0.000000 21 H 2.216500 1.090251 2.268212 3.383049 2.760406 22 O 3.505043 2.507253 1.217062 2.241767 4.565101 23 O 2.507253 3.505043 3.404109 2.241767 2.926783 21 22 23 21 H 0.000000 22 O 2.926783 0.000000 23 O 4.565101 4.446481 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): 1.1581373 0.6916711 0.5664713 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 451.0500659717 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000281 0.000000 0.000121 Rot= 1.000000 0.000000 -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) = -0.888899324642E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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 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=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.61D-04 Max=4.86D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.43D-05 Max=7.98D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.90D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.74D-07 Max=4.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.68D-08 Max=7.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.37D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=1.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000610756 0.000003546 0.000308524 2 6 0.000610935 -0.000003553 0.000308640 3 6 0.001050301 0.000001950 0.000657535 4 6 0.001256519 0.000000486 0.000823299 5 6 0.001256547 -0.000000553 0.000823319 6 6 0.001050291 -0.000002000 0.000657525 7 1 0.000050319 -0.000000654 -0.000015838 8 1 0.000014777 0.000002256 0.000044555 9 1 0.000095928 0.000000710 0.000061212 10 1 0.000127202 0.000001068 0.000083880 11 1 0.000127211 -0.000001076 0.000083886 12 1 0.000095931 -0.000000716 0.000061213 13 1 0.000050350 0.000000670 -0.000015795 14 1 0.000014731 -0.000002277 0.000044562 15 6 -0.000745438 0.000002482 -0.000448645 16 6 -0.001469239 -0.000004448 -0.001061552 17 6 -0.001469219 0.000004485 -0.001061532 18 6 -0.000745419 -0.000002448 -0.000448627 19 8 -0.000422682 0.000000021 -0.000101983 20 1 -0.000164637 0.000004614 -0.000115935 21 1 -0.000164631 -0.000004610 -0.000115931 22 8 -0.000615266 -0.000012529 -0.000286152 23 8 -0.000615268 0.000012575 -0.000286160 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469239 RMS 0.000509045 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 = 0.000000006 at pt 46 Maximum DWI gradient std dev = 0.002696778 at pt 36 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 9.05798 # 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 2.660260 0.760890 -0.436333 2 6 0 2.660239 -0.761035 -0.436283 3 6 0 1.820563 -1.409381 0.598875 4 6 0 1.100150 -0.724273 1.501073 5 6 0 1.100225 0.724295 1.501071 6 6 0 1.820688 1.409326 0.598854 7 1 0 3.716462 1.127318 -0.306841 8 1 0 2.318957 -1.128449 -1.444266 9 1 0 1.829506 -2.510848 0.590219 10 1 0 0.490187 -1.231519 2.264463 11 1 0 0.490332 1.231607 2.264474 12 1 0 1.829742 2.510792 0.590193 13 1 0 3.716419 -1.127485 -0.306671 14 1 0 2.318895 1.128250 -1.444308 15 6 0 -1.592886 -1.136448 -0.370831 16 6 0 -0.664025 -0.674546 -1.450267 17 6 0 -0.664015 0.674569 -1.450277 18 6 0 -1.592869 1.136500 -0.370847 19 8 0 -2.149316 0.000035 0.249949 20 1 0 -0.112039 -1.380166 -2.071607 21 1 0 -0.112021 1.380171 -2.071630 22 8 0 -1.938639 2.223246 0.054150 23 8 0 -1.938673 -2.223182 0.054182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521924 0.000000 3 C 2.546924 1.482215 0.000000 4 C 2.897100 2.487685 1.342509 0.000000 5 C 2.487686 2.897100 2.425988 1.448568 0.000000 6 C 1.482216 2.546924 2.818707 2.425988 1.342509 7 H 1.125433 2.167541 3.293872 3.679949 3.205568 8 H 2.168414 1.125832 2.121732 3.213079 3.686866 9 H 3.528205 2.192185 1.101537 2.133885 3.439135 10 H 3.996650 3.496357 2.139093 1.100963 2.186349 11 H 3.496357 3.996649 3.393899 2.186349 1.100963 12 H 2.192184 3.528205 3.920194 3.439135 2.133885 13 H 2.167543 1.125434 2.119847 3.205524 3.679876 14 H 1.125833 2.168416 3.295832 3.686794 3.213035 15 C 4.657621 4.270163 3.558997 3.305504 3.770839 16 C 3.760240 3.476546 3.303353 3.438778 3.712105 17 C 3.476541 3.760294 3.836014 3.712076 3.438819 18 C 4.270185 4.657666 4.367310 3.770798 3.305563 19 O 4.917509 4.917516 4.227072 3.556538 3.556596 20 H 3.865731 3.277672 3.296556 3.829314 4.319996 21 H 3.277689 3.865818 4.318343 4.319983 3.829348 22 O 4.850663 5.504193 5.255883 4.473890 3.684444 23 O 5.504133 4.850611 3.884691 3.684383 4.473926 6 7 8 9 10 6 C 0.000000 7 H 2.119852 0.000000 8 H 3.295894 2.887081 0.000000 9 H 3.920194 4.195423 2.507932 0.000000 10 H 3.393899 4.752322 4.136387 2.496708 0.000000 11 H 2.139093 4.126796 4.761144 4.313060 2.463126 12 H 1.101537 2.505670 4.197908 5.021640 4.313060 13 H 3.293810 2.254802 1.801950 2.505703 4.126757 14 H 2.121728 1.801950 2.256699 4.197838 4.761058 15 C 4.367350 5.772166 4.056458 3.811215 3.360507 16 C 3.836042 4.872658 3.017324 3.708542 3.929586 17 C 3.303416 4.549836 3.485547 4.530801 4.331819 18 C 3.559091 5.309725 4.645924 5.093079 4.109927 19 O 4.227146 5.999010 4.910123 4.717132 3.541464 20 H 4.318340 4.905026 2.523224 3.483297 4.380215 21 H 3.296619 4.223232 3.549143 5.098529 5.097577 22 O 3.884805 5.771615 5.621943 6.074367 4.766559 23 O 5.255909 6.583064 4.644481 3.816970 3.430467 11 12 13 14 15 11 H 0.000000 12 H 2.496708 0.000000 13 H 4.752235 4.195351 0.000000 14 H 4.136350 2.507965 2.887150 0.000000 15 C 4.110026 5.093163 5.309701 4.645777 0.000000 16 C 4.331888 4.530863 4.549863 3.485386 1.497104 17 C 3.929655 3.708646 4.872724 3.017220 2.303864 18 C 3.360609 3.811370 5.772200 4.056388 2.272948 19 O 3.541584 4.717263 5.998997 4.910018 1.409459 20 H 5.097627 5.098553 4.223262 3.548956 2.268248 21 H 4.380262 3.483396 4.905137 2.523162 3.379209 22 O 3.430565 3.817161 6.583105 4.644458 3.404070 23 O 4.766658 6.074436 5.771554 5.621784 1.217044 16 17 18 19 20 16 C 0.000000 17 C 1.349114 0.000000 18 C 2.303863 1.497104 0.000000 19 O 2.356243 2.356243 1.409459 0.000000 20 H 1.090253 2.216453 3.379209 3.383057 0.000000 21 H 2.216453 1.090253 2.268248 3.383057 2.760337 22 O 3.505012 2.507263 1.217044 2.241738 4.565073 23 O 2.507263 3.505012 3.404071 2.241738 2.926816 21 22 23 21 H 0.000000 22 O 2.926816 0.000000 23 O 4.565073 4.446428 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): 1.1554353 0.6864798 0.5636333 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 450.4970264405 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000283 0.000000 0.000125 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.892112861255E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-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 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=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.61D-04 Max=4.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.42D-05 Max=7.96D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.10D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.89D-06 Max=2.52D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.70D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.60D-08 Max=7.58D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=1.93D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000574506 0.000003450 0.000289303 2 6 0.000574695 -0.000003455 0.000289427 3 6 0.000994724 0.000002864 0.000621197 4 6 0.001219709 -0.000000052 0.000800460 5 6 0.001219741 -0.000000011 0.000800482 6 6 0.000994715 -0.000002911 0.000621186 7 1 0.000047081 -0.000000769 -0.000014931 8 1 0.000014250 0.000001988 0.000042127 9 1 0.000089626 0.000000621 0.000056764 10 1 0.000124369 0.000001092 0.000081722 11 1 0.000124379 -0.000001100 0.000081727 12 1 0.000089629 -0.000000626 0.000056765 13 1 0.000047114 0.000000786 -0.000014886 14 1 0.000014203 -0.000002010 0.000042134 15 6 -0.000711729 0.000002730 -0.000428574 16 6 -0.001392869 -0.000004338 -0.000997352 17 6 -0.001392844 0.000004372 -0.000997329 18 6 -0.000711713 -0.000002698 -0.000428559 19 8 -0.000405821 0.000000020 -0.000106064 20 1 -0.000156136 0.000004425 -0.000108466 21 1 -0.000156129 -0.000004421 -0.000108462 22 8 -0.000600744 -0.000010867 -0.000289329 23 8 -0.000600755 0.000010910 -0.000289342 ------------------------------------------------------------------- Cartesian Forces: Max 0.001392869 RMS 0.000486020 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 = 0.000000006 at pt 46 Maximum DWI gradient std dev = 0.002731672 at pt 36 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 9.31681 # 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 2.665646 0.760884 -0.433631 2 6 0 2.665627 -0.761030 -0.433581 3 6 0 1.829879 -1.409376 0.604725 4 6 0 1.111720 -0.724266 1.508664 5 6 0 1.111795 0.724287 1.508662 6 6 0 1.830004 1.409320 0.604704 7 1 0 3.722334 1.127359 -0.308407 8 1 0 2.320243 -1.128388 -1.440196 9 1 0 1.839431 -2.510828 0.596519 10 1 0 0.504137 -1.231486 2.273941 11 1 0 0.504284 1.231572 2.273953 12 1 0 1.839667 2.510771 0.596492 13 1 0 3.722294 -1.127523 -0.308231 14 1 0 2.320175 1.128186 -1.440238 15 6 0 -1.599620 -1.136438 -0.374835 16 6 0 -0.677030 -0.674526 -1.459664 17 6 0 -0.677020 0.674549 -1.459674 18 6 0 -1.599603 1.136490 -0.374852 19 8 0 -2.152287 0.000035 0.249277 20 1 0 -0.128813 -1.380141 -2.084340 21 1 0 -0.128795 1.380147 -2.084362 22 8 0 -1.942954 2.223225 0.052081 23 8 0 -1.942988 -2.223161 0.052112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521914 0.000000 3 C 2.546904 1.482197 0.000000 4 C 2.897045 2.487628 1.342473 0.000000 5 C 2.487629 2.897045 2.425956 1.448553 0.000000 6 C 1.482197 2.546904 2.818695 2.425956 1.342473 7 H 1.125422 2.167558 3.293967 3.680430 3.206107 8 H 2.168369 1.125840 2.121583 3.212417 3.686261 9 H 3.528164 2.192145 1.101524 2.133865 3.439103 10 H 3.996574 3.496290 2.139046 1.100944 2.186309 11 H 3.496290 3.996574 3.393837 2.186309 1.100944 12 H 2.192145 3.528164 3.920168 3.439103 2.133864 13 H 2.167560 1.125423 2.119945 3.206061 3.680355 14 H 1.125841 2.168371 3.295677 3.686186 3.212371 15 C 4.668595 4.282139 3.577079 3.326983 3.789674 16 C 3.779765 3.497668 3.329609 3.465987 3.737315 17 C 3.497661 3.779820 3.858630 3.737285 3.466028 18 C 4.282158 4.668642 4.382049 3.789632 3.327042 19 O 4.925213 4.925221 4.239154 3.572731 3.572789 20 H 3.888165 3.304119 3.326920 3.857301 4.344811 21 H 3.304133 3.888253 4.341547 4.344797 3.857335 22 O 4.859377 5.511865 5.266447 4.487802 3.701342 23 O 5.511803 4.859327 3.898994 3.701279 4.487838 6 7 8 9 10 6 C 0.000000 7 H 2.119950 0.000000 8 H 3.295742 2.887074 0.000000 9 H 3.920168 4.195309 2.508093 0.000000 10 H 3.393837 4.752837 4.135660 2.496692 0.000000 11 H 2.139046 4.127383 4.760464 4.312999 2.463058 12 H 1.101524 2.505416 4.197920 5.021599 4.312999 13 H 3.293902 2.254882 1.801969 2.505450 4.127343 14 H 2.121578 1.801969 2.256574 4.197847 4.760376 15 C 4.382088 5.783803 4.062067 3.828779 3.383910 16 C 3.858658 4.891480 3.031504 3.732622 3.955397 17 C 3.329672 4.569985 3.497792 4.550503 4.355225 18 C 3.577173 5.322359 4.650788 5.106216 4.129060 19 O 4.239227 6.007748 4.912350 4.728511 3.559845 20 H 4.341545 4.926746 2.544834 3.512754 4.406511 21 H 3.326983 4.248424 3.564476 5.118664 5.120160 22 O 3.899108 5.781553 5.624504 6.083921 4.781208 23 O 5.266473 6.591800 4.647650 3.832208 3.450850 11 12 13 14 15 11 H 0.000000 12 H 2.496692 0.000000 13 H 4.752746 4.195235 0.000000 14 H 4.135621 2.508127 2.887145 0.000000 15 C 4.129160 5.106301 5.322338 4.650634 0.000000 16 C 4.355296 4.550567 4.570017 3.497625 1.497127 17 C 3.955467 3.732726 4.891549 3.031393 2.303853 18 C 3.384013 3.828934 5.783838 4.061991 2.272928 19 O 3.559967 4.728641 6.007737 4.912240 1.409442 20 H 5.120212 5.118689 4.248459 3.564283 2.268274 21 H 4.406559 3.512852 4.926859 2.544765 3.379202 22 O 3.450951 3.832399 6.591841 4.647622 3.404037 23 O 4.781307 6.083991 5.781496 5.624340 1.217026 16 17 18 19 20 16 C 0.000000 17 C 1.349074 0.000000 18 C 2.303853 1.497127 0.000000 19 O 2.356245 2.356245 1.409442 0.000000 20 H 1.090254 2.216414 3.379202 3.383060 0.000000 21 H 2.216414 1.090254 2.268274 3.383060 2.760288 22 O 3.504981 2.507267 1.217026 2.241714 4.565046 23 O 2.507267 3.504981 3.404037 2.241714 2.926831 21 22 23 21 H 0.000000 22 O 2.926831 0.000000 23 O 4.565046 4.446386 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): 1.1527753 0.6813284 0.5607903 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 449.9473328691 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000286 0.000000 0.000130 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.895177216084E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-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 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=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.60D-04 Max=4.88D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.41D-05 Max=7.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.16D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.88D-06 Max=2.51D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.66D-07 Max=4.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.53D-08 Max=7.52D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.34D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=1.92D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000541098 0.000003372 0.000271398 2 6 0.000541298 -0.000003375 0.000271528 3 6 0.000942437 0.000003632 0.000586670 4 6 0.001180605 -0.000000578 0.000774603 5 6 0.001180643 0.000000516 0.000774628 6 6 0.000942428 -0.000003675 0.000586659 7 1 0.000044078 -0.000000863 -0.000014096 8 1 0.000013754 0.000001762 0.000039866 9 1 0.000083888 0.000000560 0.000052722 10 1 0.000121121 0.000001115 0.000079163 11 1 0.000121132 -0.000001123 0.000079169 12 1 0.000083890 -0.000000564 0.000052723 13 1 0.000044112 0.000000881 -0.000014047 14 1 0.000013703 -0.000001786 0.000039873 15 6 -0.000679191 0.000002933 -0.000408678 16 6 -0.001318903 -0.000004209 -0.000935545 17 6 -0.001318879 0.000004240 -0.000935522 18 6 -0.000679173 -0.000002901 -0.000408657 19 8 -0.000390403 0.000000019 -0.000109512 20 1 -0.000147837 0.000004242 -0.000101297 21 1 -0.000147830 -0.000004238 -0.000101293 22 8 -0.000585976 -0.000009414 -0.000290171 23 8 -0.000585995 0.000009454 -0.000290184 ------------------------------------------------------------------- Cartesian Forces: Max 0.001318903 RMS 0.000463527 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 = 0.000000006 at pt 46 Maximum DWI gradient std dev = 0.002774964 at pt 36 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 9.57564 # 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 2.670977 0.760879 -0.430973 2 6 0 2.670960 -0.761025 -0.430920 3 6 0 1.839150 -1.409368 0.610520 4 6 0 1.123456 -0.724258 1.516364 5 6 0 1.123531 0.724279 1.516362 6 6 0 1.839275 1.409312 0.610499 7 1 0 3.728136 1.127387 -0.309963 8 1 0 2.321554 -1.128341 -1.436167 9 1 0 1.849193 -2.510806 0.602663 10 1 0 0.518350 -1.231456 2.283590 11 1 0 0.518498 1.231541 2.283602 12 1 0 1.849430 2.510749 0.602637 13 1 0 3.728099 -1.127549 -0.309780 14 1 0 2.321479 1.128137 -1.436209 15 6 0 -1.606366 -1.136428 -0.378840 16 6 0 -0.689950 -0.674507 -1.468913 17 6 0 -0.689940 0.674531 -1.468923 18 6 0 -1.606348 1.136481 -0.378857 19 8 0 -2.155291 0.000035 0.248545 20 1 0 -0.145470 -1.380126 -2.096847 21 1 0 -0.145451 1.380132 -2.096868 22 8 0 -1.947368 2.223209 0.049908 23 8 0 -1.947403 -2.223145 0.049939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521904 0.000000 3 C 2.546883 1.482179 0.000000 4 C 2.896994 2.487577 1.342440 0.000000 5 C 2.487577 2.896994 2.425924 1.448538 0.000000 6 C 1.482179 2.546883 2.818679 2.425924 1.342440 7 H 1.125414 2.167567 3.294037 3.680817 3.206543 8 H 2.168332 1.125845 2.121466 3.211878 3.685768 9 H 3.528124 2.192107 1.101512 2.133845 3.439071 10 H 3.996505 3.496227 2.139001 1.100926 2.186271 11 H 3.496227 3.996504 3.393777 2.186271 1.100926 12 H 2.192107 3.528123 3.920138 3.439070 2.133845 13 H 2.167570 1.125415 2.120024 3.206496 3.680739 14 H 1.125845 2.168335 3.295553 3.685691 3.211831 15 C 4.679546 4.294084 3.595123 3.348673 3.808722 16 C 3.799142 3.518612 3.355653 3.493250 3.762604 17 C 3.518601 3.799199 3.881110 3.762573 3.493291 18 C 4.294101 4.679595 4.396780 3.808680 3.348733 19 O 4.932899 4.932909 4.251236 3.589171 3.589230 20 H 3.910423 3.330297 3.356994 3.885309 4.369687 21 H 3.330307 3.910512 4.364619 4.369672 3.885343 22 O 4.868138 5.519584 5.277085 4.502002 3.718563 23 O 5.519521 4.868090 3.913371 3.718500 4.502038 6 7 8 9 10 6 C 0.000000 7 H 2.120030 0.000000 8 H 3.295621 2.887060 0.000000 9 H 3.920138 4.195207 2.508219 0.000000 10 H 3.393778 4.753249 4.135065 2.496676 0.000000 11 H 2.139001 4.127856 4.759909 4.312942 2.462997 12 H 1.101512 2.505207 4.197928 5.021555 4.312942 13 H 3.293969 2.254936 1.801976 2.505243 4.127815 14 H 2.121460 1.801976 2.256478 4.197852 4.759817 15 C 4.396820 5.795387 4.067746 3.846186 3.407636 16 C 3.881138 4.910139 3.045684 3.756417 3.981389 17 C 3.355715 4.589952 3.510059 4.570015 4.378824 18 C 3.595217 5.334937 4.655721 5.119263 4.148505 19 O 4.251309 6.016441 4.914634 4.739791 3.578594 20 H 4.364618 4.948272 2.566340 3.541818 4.432943 21 H 3.357056 4.273358 3.579815 5.138625 5.142901 22 O 3.913484 5.791518 5.627167 6.093465 4.796229 23 O 5.277111 6.600556 4.650925 3.847388 3.471683 11 12 13 14 15 11 H 0.000000 12 H 2.496676 0.000000 13 H 4.753155 4.195130 0.000000 14 H 4.135024 2.508254 2.887134 0.000000 15 C 4.148605 5.119347 5.334919 4.655561 0.000000 16 C 4.378897 4.570079 4.589988 3.509885 1.497147 17 C 3.981460 3.756522 4.910211 3.045565 2.303842 18 C 3.407740 3.846342 5.795424 4.067664 2.272909 19 O 3.578717 4.739921 6.016432 4.914517 1.409425 20 H 5.142955 5.138652 4.273399 3.579617 2.268292 21 H 4.432993 3.541916 4.948387 2.566264 3.379196 22 O 3.471785 3.847579 6.600598 4.650890 3.404008 23 O 4.796330 6.093535 5.791464 5.626996 1.217010 16 17 18 19 20 16 C 0.000000 17 C 1.349038 0.000000 18 C 2.303842 1.497146 0.000000 19 O 2.356246 2.356246 1.409426 0.000000 20 H 1.090255 2.216382 3.379196 3.383059 0.000000 21 H 2.216382 1.090255 2.268292 3.383059 2.760257 22 O 3.504951 2.507265 1.217010 2.241694 4.565021 23 O 2.507266 3.504951 3.404008 2.241694 2.926830 21 22 23 21 H 0.000000 22 O 2.926830 0.000000 23 O 4.565021 4.446355 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): 1.1501620 0.6762152 0.5579405 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 449.4009551352 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000290 0.000000 0.000134 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.898095877949E-01 A.U. after 11 cycles NFock= 10 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 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=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.59D-04 Max=4.89D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.40D-05 Max=7.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.86D-06 Max=2.51D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.63D-07 Max=4.48D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.45D-08 Max=7.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.32D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.25D-09 Max=1.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000510364 0.000003304 0.000254755 2 6 0.000510576 -0.000003304 0.000254896 3 6 0.000893067 0.000004274 0.000553735 4 6 0.001139575 -0.000001080 0.000746232 5 6 0.001139614 0.000001020 0.000746256 6 6 0.000893061 -0.000004315 0.000553726 7 1 0.000041300 -0.000000937 -0.000013298 8 1 0.000013314 0.000001571 0.000037752 9 1 0.000078637 0.000000517 0.000049026 10 1 0.000117514 0.000001137 0.000076273 11 1 0.000117527 -0.000001145 0.000076279 12 1 0.000078641 -0.000000522 0.000049029 13 1 0.000041337 0.000000957 -0.000013246 14 1 0.000013259 -0.000001596 0.000037760 15 6 -0.000647773 0.000003097 -0.000388981 16 6 -0.001247338 -0.000004064 -0.000876120 17 6 -0.001247308 0.000004092 -0.000876097 18 6 -0.000647750 -0.000003068 -0.000388965 19 8 -0.000376274 0.000000020 -0.000112348 20 1 -0.000139754 0.000004064 -0.000094430 21 1 -0.000139748 -0.000004060 -0.000094427 22 8 -0.000570909 -0.000008148 -0.000288892 23 8 -0.000570930 0.000008186 -0.000288914 ------------------------------------------------------------------- Cartesian Forces: Max 0.001247338 RMS 0.000441550 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 = 0.000000006 at pt 46 Maximum DWI gradient std dev = 0.002826080 at pt 36 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 9.83447 # 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 2.676268 0.760874 -0.428351 2 6 0 2.676254 -0.761020 -0.428297 3 6 0 1.848391 -1.409358 0.616263 4 6 0 1.135344 -0.724251 1.524151 5 6 0 1.135420 0.724271 1.524149 6 6 0 1.848515 1.409301 0.616242 7 1 0 3.733883 1.127404 -0.311506 8 1 0 2.322897 -1.128307 -1.432172 9 1 0 1.858821 -2.510783 0.608671 10 1 0 0.532796 -1.231429 2.293373 11 1 0 0.532945 1.231514 2.293387 12 1 0 1.859059 2.510725 0.608645 13 1 0 3.733850 -1.127564 -0.311318 14 1 0 2.322814 1.128100 -1.432215 15 6 0 -1.613128 -1.136419 -0.382844 16 6 0 -0.702785 -0.674491 -1.478014 17 6 0 -0.702775 0.674514 -1.478023 18 6 0 -1.613110 1.136472 -0.382860 19 8 0 -2.158339 0.000035 0.247753 20 1 0 -0.162004 -1.380118 -2.109125 21 1 0 -0.161984 1.380124 -2.109146 22 8 0 -1.951886 2.223199 0.047640 23 8 0 -1.951921 -2.223134 0.047671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521894 0.000000 3 C 2.546862 1.482163 0.000000 4 C 2.896948 2.487530 1.342411 0.000000 5 C 2.487531 2.896948 2.425893 1.448522 0.000000 6 C 1.482163 2.546862 2.818659 2.425893 1.342411 7 H 1.125409 2.167571 3.294086 3.681123 3.206892 8 H 2.168302 1.125845 2.121375 3.211447 3.685375 9 H 3.528084 2.192070 1.101500 2.133827 3.439038 10 H 3.996439 3.496168 2.138959 1.100907 2.186236 11 H 3.496168 3.996439 3.393721 2.186235 1.100907 12 H 2.192070 3.528083 3.920105 3.439038 2.133827 13 H 2.167573 1.125409 2.120087 3.206842 3.681041 14 H 1.125846 2.168305 3.295457 3.685294 3.211398 15 C 4.690492 4.306018 3.613145 3.370551 3.827964 16 C 3.818385 3.539392 3.381497 3.520538 3.787944 17 C 3.539379 3.818445 3.903461 3.787912 3.520579 18 C 4.306032 4.690542 4.411517 3.827922 3.370610 19 O 4.940589 4.940601 4.263340 3.605847 3.605905 20 H 3.932510 3.356214 3.386780 3.913307 4.394593 21 H 3.356221 3.932600 4.387558 4.394576 3.913341 22 O 4.876963 5.527365 5.287807 4.516474 3.736084 23 O 5.527300 4.876918 3.927836 3.736021 4.516510 6 7 8 9 10 6 C 0.000000 7 H 2.120093 0.000000 8 H 3.295527 2.887041 0.000000 9 H 3.920105 4.195115 2.508316 0.000000 10 H 3.393721 4.753572 4.134584 2.496660 0.000000 11 H 2.138959 4.128233 4.759461 4.312887 2.462943 12 H 1.101500 2.505039 4.197932 5.021508 4.312887 13 H 3.294015 2.254968 1.801972 2.505076 4.128189 14 H 2.121370 1.801972 2.256407 4.197854 4.759365 15 C 4.411557 5.806936 4.073506 3.863471 3.431640 16 C 3.903489 4.928649 3.059870 3.779954 4.007518 17 C 3.381559 4.609751 3.522351 4.589356 4.402578 18 C 3.613238 5.347477 4.660734 5.132242 4.168224 19 O 4.263413 6.025115 4.916989 4.751004 3.597676 20 H 4.387558 4.969610 2.587742 3.570512 4.459467 21 H 3.386842 4.298040 3.595157 5.158424 5.165763 22 O 3.927950 5.801527 5.629939 6.103018 4.811592 23 O 5.287833 6.609348 4.654316 3.862541 3.492918 11 12 13 14 15 11 H 0.000000 12 H 2.496660 0.000000 13 H 4.753474 4.195035 0.000000 14 H 4.134542 2.508353 2.887118 0.000000 15 C 4.168326 5.132328 5.347463 4.660565 0.000000 16 C 4.402652 4.589421 4.609792 3.522170 1.497164 17 C 4.007591 3.780059 4.928724 3.059743 2.303832 18 C 3.431746 3.863627 5.806975 4.073416 2.272891 19 O 3.597800 4.751135 6.025108 4.916865 1.409409 20 H 5.165818 5.158452 4.298089 3.594952 2.268303 21 H 4.459518 3.570611 4.969729 2.587658 3.379190 22 O 3.493022 3.862732 6.609391 4.654275 3.403983 23 O 4.811694 6.103088 5.801477 5.629760 1.216994 16 17 18 19 20 16 C 0.000000 17 C 1.349005 0.000000 18 C 2.303831 1.497164 0.000000 19 O 2.356246 2.356246 1.409410 0.000000 20 H 1.090255 2.216356 3.379190 3.383054 0.000000 21 H 2.216356 1.090255 2.268303 3.383054 2.760242 22 O 3.504922 2.507260 1.216994 2.241679 4.564997 23 O 2.507260 3.504922 3.403983 2.241679 2.926816 21 22 23 21 H 0.000000 22 O 2.926816 0.000000 23 O 4.564998 4.446333 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): 1.1475998 0.6711385 0.5550825 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 448.8578359696 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000293 0.000000 0.000138 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.900872275349E-01 A.U. after 11 cycles NFock= 10 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 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=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.59D-04 Max=4.90D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=7.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.85D-06 Max=2.51D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.59D-07 Max=4.46D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.38D-08 Max=7.39D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.30D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=1.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000482139 0.000003244 0.000239320 2 6 0.000482366 -0.000003241 0.000239472 3 6 0.000846319 0.000004804 0.000522220 4 6 0.001096964 -0.000001541 0.000715823 5 6 0.001097009 0.000001483 0.000715853 6 6 0.000846317 -0.000004842 0.000522214 7 1 0.000038737 -0.000000995 -0.000012511 8 1 0.000012947 0.000001409 0.000035766 9 1 0.000073807 0.000000490 0.000045629 10 1 0.000113602 0.000001154 0.000073116 11 1 0.000113616 -0.000001162 0.000073123 12 1 0.000073813 -0.000000494 0.000045633 13 1 0.000038777 0.000001016 -0.000012455 14 1 0.000012890 -0.000001437 0.000035774 15 6 -0.000617426 0.000003220 -0.000369545 16 6 -0.001178182 -0.000003904 -0.000819090 17 6 -0.001178151 0.000003930 -0.000819064 18 6 -0.000617400 -0.000003194 -0.000369520 19 8 -0.000363297 0.000000019 -0.000114575 20 1 -0.000131906 0.000003891 -0.000087866 21 1 -0.000131900 -0.000003887 -0.000087863 22 8 -0.000555505 -0.000007056 -0.000285716 23 8 -0.000555534 0.000007093 -0.000285737 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178182 RMS 0.000420086 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 = 0.000000007 at pt 34 Maximum DWI gradient std dev = 0.002884368 at pt 36 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 10.09331 # 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 2.681536 0.760870 -0.425759 2 6 0 2.681525 -0.761015 -0.425704 3 6 0 1.857611 -1.409347 0.621957 4 6 0 1.147370 -0.724244 1.532003 5 6 0 1.147446 0.724263 1.532002 6 6 0 1.857736 1.409290 0.621936 7 1 0 3.739590 1.127413 -0.313035 8 1 0 2.324285 -1.128284 -1.428207 9 1 0 1.868341 -2.510759 0.614557 10 1 0 0.547445 -1.231405 2.303259 11 1 0 0.547596 1.231489 2.303273 12 1 0 1.868579 2.510701 0.614531 13 1 0 3.739561 -1.127568 -0.312839 14 1 0 2.324193 1.128074 -1.428250 15 6 0 -1.619911 -1.136410 -0.386842 16 6 0 -0.715537 -0.674475 -1.486965 17 6 0 -0.715527 0.674499 -1.486974 18 6 0 -1.619893 1.136463 -0.386858 19 8 0 -2.161439 0.000035 0.246902 20 1 0 -0.178411 -1.380116 -2.121173 21 1 0 -0.178390 1.380123 -2.121193 22 8 0 -1.956509 2.223192 0.045284 23 8 0 -1.956544 -2.223127 0.045315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521885 0.000000 3 C 2.546842 1.482147 0.000000 4 C 2.896906 2.487489 1.342384 0.000000 5 C 2.487489 2.896905 2.425863 1.448507 0.000000 6 C 1.482147 2.546841 2.818637 2.425863 1.342384 7 H 1.125406 2.167569 3.294117 3.681359 3.207164 8 H 2.168279 1.125842 2.121309 3.211109 3.685067 9 H 3.528044 2.192034 1.101489 2.133810 3.439006 10 H 3.996379 3.496112 2.138919 1.100890 2.186202 11 H 3.496112 3.996378 3.393668 2.186202 1.100889 12 H 2.192034 3.528044 3.920070 3.439006 2.133809 13 H 2.167571 1.125407 2.120136 3.207112 3.681274 14 H 1.125842 2.168281 3.295384 3.684982 3.211057 15 C 4.701450 4.317960 3.631162 3.392594 3.847381 16 C 3.837510 3.560027 3.407152 3.547826 3.813311 17 C 3.560010 3.837572 3.925691 3.813279 3.547868 18 C 4.317972 4.701503 4.426274 3.847338 3.392654 19 O 4.948307 4.948322 4.275487 3.622745 3.622804 20 H 3.954434 3.381883 3.416285 3.941264 4.419502 21 H 3.381886 3.954525 4.410365 4.419485 3.941298 22 O 4.885871 5.535222 5.298623 4.531200 3.753886 23 O 5.535155 4.885828 3.942403 3.753822 4.531237 6 7 8 9 10 6 C 0.000000 7 H 2.120142 0.000000 8 H 3.295457 2.887017 0.000000 9 H 3.920070 4.195032 2.508386 0.000000 10 H 3.393668 4.753820 4.134202 2.496643 0.000000 11 H 2.138919 4.128526 4.759107 4.312836 2.462895 12 H 1.101489 2.504905 4.197935 5.021459 4.312836 13 H 3.294043 2.254981 1.801958 2.504944 4.128481 14 H 2.121303 1.801958 2.256358 4.197852 4.759006 15 C 4.426314 5.818470 4.079361 3.880662 3.455879 16 C 3.925720 4.947027 3.074071 3.803256 4.033744 17 C 3.407213 4.629399 3.534676 4.608544 4.426448 18 C 3.631254 5.360000 4.665836 5.145176 4.188184 19 O 4.275560 6.033792 4.919432 4.762182 3.617057 20 H 4.410366 4.990771 2.609043 3.598856 4.486043 21 H 3.416346 4.322484 3.610501 5.178069 5.188708 22 O 3.942516 5.811598 5.632829 6.112597 4.827264 23 O 5.298649 6.618193 4.657837 3.877695 3.514511 11 12 13 14 15 11 H 0.000000 12 H 2.496643 0.000000 13 H 4.753718 4.194948 0.000000 14 H 4.134157 2.508425 2.887097 0.000000 15 C 4.188288 5.145263 5.359990 4.665659 0.000000 16 C 4.426524 4.608610 4.629446 3.534486 1.497179 17 C 4.033819 3.803362 4.947105 3.073935 2.303821 18 C 3.455987 3.880818 5.818511 4.079263 2.272873 19 O 3.617183 4.762314 6.033788 4.919298 1.409394 20 H 5.188766 5.178098 4.322541 3.610289 2.268307 21 H 4.486096 3.598955 4.990892 2.608950 3.379185 22 O 3.514617 3.877887 6.618237 4.657789 3.403962 23 O 4.827367 6.112667 5.811552 5.632642 1.216979 16 17 18 19 20 16 C 0.000000 17 C 1.348975 0.000000 18 C 2.303821 1.497179 0.000000 19 O 2.356244 2.356244 1.409394 0.000000 20 H 1.090254 2.216336 3.379185 3.383045 0.000000 21 H 2.216336 1.090254 2.268307 3.383045 2.760239 22 O 3.504893 2.507250 1.216978 2.241667 4.564975 23 O 2.507250 3.504893 3.403962 2.241667 2.926790 21 22 23 21 H 0.000000 22 O 2.926790 0.000000 23 O 4.564976 4.446319 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): 1.1450926 0.6660966 0.5522146 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 448.3178964100 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000298 0.000000 0.000142 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.903509868963E-01 A.U. after 11 cycles NFock= 10 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 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=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.59D-04 Max=4.91D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.38D-05 Max=7.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.84D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.40D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.32D-08 Max=7.32D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.27D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-09 Max=1.98D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000456269 0.000003185 0.000225032 2 6 0.000456509 -0.000003180 0.000225195 3 6 0.000801945 0.000005232 0.000492005 4 6 0.001053114 -0.000001951 0.000683827 5 6 0.001053166 0.000001895 0.000683862 6 6 0.000801949 -0.000005268 0.000492002 7 1 0.000036381 -0.000001036 -0.000011716 8 1 0.000012667 0.000001272 0.000033892 9 1 0.000069348 0.000000472 0.000042491 10 1 0.000109436 0.000001167 0.000069754 11 1 0.000109452 -0.000001175 0.000069761 12 1 0.000069354 -0.000000476 0.000042495 13 1 0.000036423 0.000001059 -0.000011655 14 1 0.000012605 -0.000001301 0.000033902 15 6 -0.000588121 0.000003307 -0.000350402 16 6 -0.001111476 -0.000003738 -0.000764465 17 6 -0.001111449 0.000003765 -0.000764443 18 6 -0.000588092 -0.000003279 -0.000350390 19 8 -0.000351332 0.000000013 -0.000116210 20 1 -0.000124309 0.000003724 -0.000081609 21 1 -0.000124301 -0.000003721 -0.000081604 22 8 -0.000539752 -0.000006123 -0.000280847 23 8 -0.000539787 0.000006158 -0.000280876 ------------------------------------------------------------------- Cartesian Forces: Max 0.001111476 RMS 0.000399146 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 = 0.000000007 at pt 34 Maximum DWI gradient std dev = 0.002949188 at pt 36 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 10.35214 # 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 2.686797 0.760865 -0.423192 2 6 0 2.686789 -0.761010 -0.423135 3 6 0 1.866824 -1.409335 0.627604 4 6 0 1.159518 -0.724237 1.539900 5 6 0 1.159595 0.724256 1.539900 6 6 0 1.866949 1.409278 0.627583 7 1 0 3.745275 1.127413 -0.314542 8 1 0 2.325731 -1.128271 -1.424265 9 1 0 1.877776 -2.510734 0.620332 10 1 0 0.562270 -1.231385 2.313214 11 1 0 0.562423 1.231468 2.313230 12 1 0 1.878014 2.510676 0.620308 13 1 0 3.745250 -1.127564 -0.314337 14 1 0 2.325629 1.128058 -1.424308 15 6 0 -1.626720 -1.136402 -0.390835 16 6 0 -0.728209 -0.674462 -1.495766 17 6 0 -0.728198 0.674486 -1.495775 18 6 0 -1.626702 1.136455 -0.390851 19 8 0 -2.164600 0.000035 0.245989 20 1 0 -0.194690 -1.380120 -2.132990 21 1 0 -0.194668 1.380127 -2.133010 22 8 0 -1.961240 2.223188 0.042850 23 8 0 -1.961275 -2.223123 0.042881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521875 0.000000 3 C 2.546821 1.482133 0.000000 4 C 2.896867 2.487451 1.342359 0.000000 5 C 2.487451 2.896867 2.425833 1.448492 0.000000 6 C 1.482133 2.546821 2.818613 2.425833 1.342359 7 H 1.125406 2.167562 3.294132 3.681535 3.207371 8 H 2.168260 1.125835 2.121263 3.210852 3.684833 9 H 3.528005 2.191999 1.101478 2.133793 3.438975 10 H 3.996323 3.496060 2.138881 1.100872 2.186170 11 H 3.496060 3.996322 3.393617 2.186170 1.100872 12 H 2.191999 3.528005 3.920034 3.438975 2.133793 13 H 2.167565 1.125406 2.120173 3.207316 3.681446 14 H 1.125836 2.168263 3.295331 3.684745 3.210797 15 C 4.712441 4.329933 3.649186 3.414783 3.866954 16 C 3.856533 3.580536 3.432628 3.575089 3.838682 17 C 3.580515 3.856597 3.947808 3.838648 3.575131 18 C 4.329941 4.712496 4.441061 3.866910 3.414844 19 O 4.956080 4.956097 4.287696 3.639855 3.639914 20 H 3.976203 3.407319 3.445515 3.969155 4.444390 21 H 3.407316 3.976297 4.433039 4.444371 3.969189 22 O 4.894878 5.543172 5.309542 4.546164 3.771945 23 O 5.543103 4.894838 3.957082 3.771880 4.546201 6 7 8 9 10 6 C 0.000000 7 H 2.120179 0.000000 8 H 3.295408 2.886988 0.000000 9 H 3.920034 4.194956 2.508435 0.000000 10 H 3.393617 4.754004 4.133905 2.496626 0.000000 11 H 2.138881 4.128748 4.758833 4.312787 2.462852 12 H 1.101478 2.504800 4.197936 5.021410 4.312787 13 H 3.294055 2.254977 1.801937 2.504841 4.128701 14 H 2.121257 1.801937 2.256329 4.197849 4.758727 15 C 4.441101 5.830009 4.085328 3.897786 3.480313 16 C 3.947838 4.965289 3.088301 3.826346 4.060028 17 C 3.432689 4.648915 3.547045 4.627595 4.450399 18 C 3.649278 5.372527 4.671044 5.158085 4.208352 19 O 4.287769 6.042500 4.921981 4.773353 3.636707 20 H 4.433041 5.011766 2.630254 3.626870 4.512632 21 H 3.445575 4.346705 3.625851 5.197569 5.211704 22 O 3.957195 5.821749 5.635852 6.122218 4.843215 23 O 5.309568 6.627108 4.661506 3.892876 3.536416 11 12 13 14 15 11 H 0.000000 12 H 2.496626 0.000000 13 H 4.753896 4.194869 0.000000 14 H 4.133858 2.508475 2.887073 0.000000 15 C 4.208458 5.158173 5.372522 4.670857 0.000000 16 C 4.450477 4.627663 4.648969 3.546845 1.497192 17 C 4.060105 3.826453 4.965372 3.088154 2.303812 18 C 3.480424 3.897943 5.830052 4.085220 2.272857 19 O 3.636835 4.773486 6.042498 4.921838 1.409379 20 H 5.211764 5.197600 4.346770 3.625630 2.268307 21 H 4.512686 3.626970 5.011890 2.630151 3.379181 22 O 3.536525 3.893068 6.627153 4.661450 3.403943 23 O 4.843319 6.122289 5.821708 5.635655 1.216964 16 17 18 19 20 16 C 0.000000 17 C 1.348948 0.000000 18 C 2.303812 1.497192 0.000000 19 O 2.356242 2.356242 1.409379 0.000000 20 H 1.090253 2.216322 3.379181 3.383034 0.000000 21 H 2.216322 1.090253 2.268307 3.383034 2.760247 22 O 3.504865 2.507237 1.216964 2.241658 4.564955 23 O 2.507237 3.504865 3.403944 2.241658 2.926755 21 22 23 21 H 0.000000 22 O 2.926755 0.000000 23 O 4.564955 4.446312 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): 1.1426443 0.6610876 0.5493353 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 447.7810401303 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000303 0.000000 0.000146 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.906012221516E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-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 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=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.01D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.58D-04 Max=4.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.37D-05 Max=7.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.40D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.53D-07 Max=4.21D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.25D-08 Max=7.26D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.24D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.01D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000432600 0.000003125 0.000211836 2 6 0.000432858 -0.000003118 0.000212009 3 6 0.000759747 0.000005568 0.000463002 4 6 0.001008357 -0.000002316 0.000650658 5 6 0.001008416 0.000002263 0.000650698 6 6 0.000759756 -0.000005603 0.000463003 7 1 0.000034223 -0.000001062 -0.000010901 8 1 0.000012479 0.000001155 0.000032116 9 1 0.000065214 0.000000460 0.000039581 10 1 0.000105064 0.000001174 0.000066239 11 1 0.000105081 -0.000001182 0.000066248 12 1 0.000065221 -0.000000464 0.000039585 13 1 0.000034270 0.000001087 -0.000010836 14 1 0.000012412 -0.000001187 0.000032127 15 6 -0.000559836 0.000003354 -0.000331636 16 6 -0.001047273 -0.000003570 -0.000712273 17 6 -0.001047247 0.000003592 -0.000712254 18 6 -0.000559812 -0.000003331 -0.000331612 19 8 -0.000340239 0.000000019 -0.000117255 20 1 -0.000116973 0.000003563 -0.000075657 21 1 -0.000116966 -0.000003560 -0.000075654 22 8 -0.000523655 -0.000005333 -0.000274497 23 8 -0.000523699 0.000005365 -0.000274525 ------------------------------------------------------------------- Cartesian Forces: Max 0.001047273 RMS 0.000378748 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 = 0.000000009 at pt 37 Maximum DWI gradient std dev = 0.003020113 at pt 71 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 10.61098 # 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 2.692068 0.760860 -0.420642 2 6 0 2.692063 -0.761006 -0.420583 3 6 0 1.876039 -1.409323 0.633204 4 6 0 1.171775 -0.724230 1.547822 5 6 0 1.171853 0.724248 1.547822 6 6 0 1.876164 1.409265 0.633183 7 1 0 3.750954 1.127406 -0.316019 8 1 0 2.327253 -1.128267 -1.420341 9 1 0 1.887145 -2.510710 0.626009 10 1 0 0.577243 -1.231366 2.323209 11 1 0 0.577398 1.231448 2.323226 12 1 0 1.887385 2.510651 0.625985 13 1 0 3.750934 -1.127553 -0.315804 14 1 0 2.327140 1.128049 -1.420385 15 6 0 -1.633559 -1.136394 -0.394818 16 6 0 -0.740802 -0.674449 -1.504416 17 6 0 -0.740791 0.674474 -1.504425 18 6 0 -1.633541 1.136448 -0.394834 19 8 0 -2.167834 0.000036 0.245016 20 1 0 -0.210839 -1.380129 -2.144576 21 1 0 -0.210817 1.380136 -2.144595 22 8 0 -1.966079 2.223188 0.040345 23 8 0 -1.966115 -2.223123 0.040375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521866 0.000000 3 C 2.546800 1.482119 0.000000 4 C 2.896832 2.487417 1.342336 0.000000 5 C 2.487418 2.896832 2.425804 1.448477 0.000000 6 C 1.482119 2.546800 2.818588 2.425804 1.342336 7 H 1.125407 2.167552 3.294135 3.681660 3.207522 8 H 2.168246 1.125826 2.121234 3.210664 3.684664 9 H 3.527967 2.191965 1.101467 2.133778 3.438944 10 H 3.996270 3.496012 2.138844 1.100855 2.186141 11 H 3.496012 3.996269 3.393569 2.186141 1.100855 12 H 2.191965 3.527967 3.919997 3.438944 2.133778 13 H 2.167554 1.125408 2.120198 3.207465 3.681565 14 H 1.125827 2.168249 3.295296 3.684570 3.210607 15 C 4.723483 4.341957 3.667233 3.437097 3.886667 16 C 3.875472 3.600938 3.457935 3.602303 3.864034 17 C 3.600913 3.875539 3.969819 3.864000 3.602346 18 C 4.341961 4.723542 4.455890 3.886622 3.437158 19 O 4.963931 4.963951 4.299987 3.657165 3.657225 20 H 3.997831 3.432537 3.474475 3.996953 4.469233 21 H 3.432529 3.997927 4.455582 4.469212 3.996987 22 O 4.904004 5.551230 5.320572 4.561347 3.790241 23 O 5.551159 4.903967 3.971884 3.790176 4.561385 6 7 8 9 10 6 C 0.000000 7 H 2.120205 0.000000 8 H 3.295377 2.886956 0.000000 9 H 3.919997 4.194888 2.508464 0.000000 10 H 3.393570 4.754132 4.133682 2.496608 0.000000 11 H 2.138844 4.128910 4.758628 4.312741 2.462815 12 H 1.101467 2.504721 4.197935 5.021361 4.312741 13 H 3.294053 2.254959 1.801908 2.504764 4.128859 14 H 2.121227 1.801908 2.256316 4.197844 4.758516 15 C 4.455931 5.841574 4.091429 3.914869 3.504902 16 C 3.969850 4.983457 3.102576 3.849243 4.086332 17 C 3.457996 4.668322 3.559471 4.646525 4.474396 18 C 3.667325 5.385079 4.676375 5.170988 4.228695 19 O 4.300060 6.051262 4.924661 4.784544 3.656594 20 H 4.455586 5.032609 2.651388 3.654572 4.539196 21 H 3.474534 4.370720 3.641212 5.216932 5.234716 22 O 3.971997 5.831998 5.639020 6.131895 4.859413 23 O 5.320598 6.636108 4.665341 3.908106 3.558592 11 12 13 14 15 11 H 0.000000 12 H 2.496608 0.000000 13 H 4.754019 4.194795 0.000000 14 H 4.133632 2.508506 2.887045 0.000000 15 C 4.228803 5.171076 5.385080 4.676177 0.000000 16 C 4.474477 4.646595 4.668382 3.559260 1.497203 17 C 4.086412 3.849351 4.983544 3.102417 2.303802 18 C 3.505015 3.915026 5.841619 4.091310 2.272841 19 O 3.656725 4.784677 6.051263 4.924507 1.409365 20 H 5.234779 5.216965 4.370795 3.640982 2.268301 21 H 4.539253 3.654672 5.032738 2.651274 3.379177 22 O 3.558704 3.908299 6.636154 4.665275 3.403928 23 O 4.859519 6.131967 5.831962 5.638813 1.216950 16 17 18 19 20 16 C 0.000000 17 C 1.348923 0.000000 18 C 2.303802 1.497203 0.000000 19 O 2.356239 2.356239 1.409365 0.000000 20 H 1.090252 2.216311 3.379177 3.383021 0.000000 21 H 2.216311 1.090252 2.268301 3.383021 2.760265 22 O 3.504839 2.507222 1.216950 2.241651 4.564936 23 O 2.507222 3.504839 3.403928 2.241651 2.926712 21 22 23 21 H 0.000000 22 O 2.926712 0.000000 23 O 4.564936 4.446310 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): 1.1402579 0.6561099 0.5464432 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 447.2471583021 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000309 0.000000 0.000150 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.908383039644E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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 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=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.58D-04 Max=4.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.36D-05 Max=7.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.82D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.50D-07 Max=4.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.19D-08 Max=7.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.15D-09 Max=2.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000410992 0.000003061 0.000199669 2 6 0.000411271 -0.000003051 0.000199856 3 6 0.000719569 0.000005817 0.000435147 4 6 0.000963003 -0.000002621 0.000616711 5 6 0.000963071 0.000002570 0.000616756 6 6 0.000719583 -0.000005850 0.000435151 7 1 0.000032257 -0.000001076 -0.000010058 8 1 0.000012384 0.000001053 0.000030427 9 1 0.000061365 0.000000452 0.000036867 10 1 0.000100527 0.000001174 0.000062622 11 1 0.000100548 -0.000001182 0.000062631 12 1 0.000061373 -0.000000455 0.000036873 13 1 0.000032308 0.000001102 -0.000009988 14 1 0.000012313 -0.000001087 0.000030440 15 6 -0.000532571 0.000003377 -0.000313269 16 6 -0.000985627 -0.000003400 -0.000662542 17 6 -0.000985597 0.000003421 -0.000662519 18 6 -0.000532536 -0.000003350 -0.000313250 19 8 -0.000329894 0.000000013 -0.000117720 20 1 -0.000109916 0.000003408 -0.000070015 21 1 -0.000109908 -0.000003405 -0.000070012 22 8 -0.000507235 -0.000004664 -0.000266873 23 8 -0.000507281 0.000004694 -0.000266904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985627 RMS 0.000358918 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 = 0.000000008 at pt 35 Maximum DWI gradient std dev = 0.003093668 at pt 71 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 10.86981 # 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 2.697368 0.760856 -0.418103 2 6 0 2.697367 -0.761001 -0.418041 3 6 0 1.885265 -1.409310 0.638759 4 6 0 1.184127 -0.724223 1.555749 5 6 0 1.184206 0.724240 1.555749 6 6 0 1.885390 1.409252 0.638738 7 1 0 3.756645 1.127393 -0.317453 8 1 0 2.328871 -1.128271 -1.416431 9 1 0 1.896469 -2.510686 0.631594 10 1 0 0.592336 -1.231350 2.333212 11 1 0 0.592495 1.231431 2.333231 12 1 0 1.896710 2.510627 0.631572 13 1 0 3.756630 -1.127535 -0.317227 14 1 0 2.328746 1.128048 -1.416476 15 6 0 -1.640434 -1.136386 -0.398791 16 6 0 -0.753320 -0.674438 -1.512917 17 6 0 -0.753308 0.674463 -1.512926 18 6 0 -1.640415 1.136441 -0.398806 19 8 0 -2.171148 0.000036 0.243982 20 1 0 -0.226860 -1.380142 -2.155931 21 1 0 -0.226836 1.380149 -2.155949 22 8 0 -1.971029 2.223190 0.037776 23 8 0 -1.971065 -2.223124 0.037806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521857 0.000000 3 C 2.546780 1.482106 0.000000 4 C 2.896800 2.487387 1.342315 0.000000 5 C 2.487387 2.896799 2.425776 1.448463 0.000000 6 C 1.482107 2.546780 2.818561 2.425776 1.342315 7 H 1.125409 2.167538 3.294126 3.681741 3.207626 8 H 2.168236 1.125814 2.121220 3.210536 3.684550 9 H 3.527930 2.191933 1.101457 2.133763 3.438914 10 H 3.996221 3.495966 2.138809 1.100838 2.186113 11 H 3.495966 3.996220 3.393524 2.186113 1.100838 12 H 2.191933 3.527930 3.919960 3.438914 2.133763 13 H 2.167540 1.125410 2.120215 3.207564 3.681640 14 H 1.125815 2.168239 3.295277 3.684451 3.210476 15 C 4.734599 4.354056 3.685316 3.459516 3.906501 16 C 3.894347 3.621255 3.483085 3.629448 3.889347 17 C 3.621225 3.894418 3.991732 3.889311 3.629491 18 C 4.354056 4.734661 4.470773 3.906455 3.459578 19 O 4.971887 4.971910 4.312377 3.674664 3.674725 20 H 4.019332 3.457557 3.503172 4.024634 4.494007 21 H 3.457543 4.019430 4.477996 4.493985 4.024669 22 O 4.913266 5.559414 5.331720 4.576734 3.808753 23 O 5.559340 4.913233 3.986818 3.808687 4.576772 6 7 8 9 10 6 C 0.000000 7 H 2.120222 0.000000 8 H 3.295363 2.886920 0.000000 9 H 3.919960 4.194826 2.508476 0.000000 10 H 3.393524 4.754213 4.133521 2.496591 0.000000 11 H 2.138809 4.129019 4.758483 4.312698 2.462782 12 H 1.101457 2.504664 4.197934 5.021313 4.312698 13 H 3.294039 2.254928 1.801873 2.504709 4.128966 14 H 2.121213 1.801873 2.256319 4.197837 4.758365 15 C 4.470814 5.853185 4.097687 3.931931 3.529606 16 C 3.991763 5.001551 3.116918 3.871966 4.112621 17 C 3.483146 4.687641 3.571973 4.665347 4.498406 18 C 3.685407 5.397681 4.681849 5.183899 4.249181 19 O 4.312450 6.060105 4.927496 4.795777 3.676689 20 H 4.478001 5.053320 2.672463 3.681977 4.565701 21 H 3.503231 4.394551 3.656597 5.236165 5.257713 22 O 3.986931 5.842363 5.642353 6.141640 4.875829 23 O 5.331746 6.645211 4.669364 3.923404 3.580995 11 12 13 14 15 11 H 0.000000 12 H 2.496591 0.000000 13 H 4.754093 4.194728 0.000000 14 H 4.133468 2.508521 2.887015 0.000000 15 C 4.249292 5.183989 5.397688 4.681638 0.000000 16 C 4.498491 4.665419 4.687710 3.571748 1.497213 17 C 4.112703 3.872076 5.001643 3.116745 2.303793 18 C 3.529722 3.932089 5.853233 4.097555 2.272827 19 O 3.676822 4.795912 6.060109 4.927330 1.409351 20 H 5.257779 5.236201 4.394637 3.656355 2.268292 21 H 4.565760 3.682079 5.053453 2.672335 3.379174 22 O 3.581111 3.923598 6.645258 4.669288 3.403915 23 O 4.875938 6.141714 5.842333 5.642133 1.216936 16 17 18 19 20 16 C 0.000000 17 C 1.348901 0.000000 18 C 2.303793 1.497212 0.000000 19 O 2.356236 2.356236 1.409351 0.000000 20 H 1.090250 2.216304 3.379174 3.383006 0.000000 21 H 2.216304 1.090250 2.268293 3.383006 2.760291 22 O 3.504813 2.507205 1.216936 2.241647 4.564918 23 O 2.507205 3.504813 3.403915 2.241647 2.926663 21 22 23 21 H 0.000000 22 O 2.926663 0.000000 23 O 4.564918 4.446314 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): 1.1379368 0.6511616 0.5435370 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 446.7161324829 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000315 0.000000 0.000153 Rot= 1.000000 0.000000 -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) = -0.910626202003E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-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 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=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.14D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.57D-04 Max=4.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.35D-05 Max=7.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.51D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.80D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.47D-07 Max=4.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.13D-08 Max=7.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.18D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=2.08D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000391311 0.000002990 0.000188474 2 6 0.000391608 -0.000002977 0.000188676 3 6 0.000681280 0.000005985 0.000408398 4 6 0.000917347 -0.000002875 0.000582326 5 6 0.000917428 0.000002827 0.000582381 6 6 0.000681299 -0.000006017 0.000408406 7 1 0.000030475 -0.000001078 -0.000009183 8 1 0.000012383 0.000000964 0.000028813 9 1 0.000057773 0.000000445 0.000034333 10 1 0.000095872 0.000001168 0.000058949 11 1 0.000095895 -0.000001177 0.000058959 12 1 0.000057784 -0.000000448 0.000034341 13 1 0.000030531 0.000001105 -0.000009106 14 1 0.000012305 -0.000001002 0.000028828 15 6 -0.000506304 0.000003361 -0.000295371 16 6 -0.000926585 -0.000003233 -0.000615278 17 6 -0.000926556 0.000003252 -0.000615258 18 6 -0.000506270 -0.000003342 -0.000295348 19 8 -0.000320175 0.000000015 -0.000117618 20 1 -0.000103147 0.000003260 -0.000064680 21 1 -0.000103139 -0.000003257 -0.000064677 22 8 -0.000490532 -0.000004105 -0.000258167 23 8 -0.000490585 0.000004137 -0.000258199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926585 RMS 0.000339681 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 = 0.000000011 at pt 35 Maximum DWI gradient std dev = 0.003169126 at pt 71 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 11.12864 # 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 2.702715 0.760852 -0.415567 2 6 0 2.702718 -0.760997 -0.415502 3 6 0 1.894511 -1.409297 0.644268 4 6 0 1.196560 -0.724216 1.563662 5 6 0 1.196640 0.724233 1.563663 6 6 0 1.894636 1.409238 0.644247 7 1 0 3.762366 1.127375 -0.318832 8 1 0 2.330610 -1.128281 -1.412530 9 1 0 1.905763 -2.510662 0.637096 10 1 0 0.607523 -1.231336 2.343194 11 1 0 0.607685 1.231417 2.343216 12 1 0 1.906007 2.510603 0.637075 13 1 0 3.762357 -1.127511 -0.318593 14 1 0 2.330470 1.128053 -1.412576 15 6 0 -1.647349 -1.136379 -0.402751 16 6 0 -0.765767 -0.674427 -1.521269 17 6 0 -0.765755 0.674453 -1.521277 18 6 0 -1.647330 1.136434 -0.402766 19 8 0 -2.174553 0.000036 0.242888 20 1 0 -0.242753 -1.380158 -2.167057 21 1 0 -0.242728 1.380165 -2.167075 22 8 0 -1.976090 2.223194 0.035152 23 8 0 -1.976127 -2.223128 0.035182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521849 0.000000 3 C 2.546760 1.482094 0.000000 4 C 2.896770 2.487359 1.342295 0.000000 5 C 2.487360 2.896770 2.425749 1.448449 0.000000 6 C 1.482094 2.546760 2.818535 2.425749 1.342295 7 H 1.125414 2.167521 3.294107 3.681784 3.207688 8 H 2.168230 1.125801 2.121218 3.210460 3.684484 9 H 3.527894 2.191901 1.101447 2.133749 3.438885 10 H 3.996175 3.495922 2.138776 1.100821 2.186088 11 H 3.495922 3.996174 3.393481 2.186088 1.100821 12 H 2.191901 3.527894 3.919923 3.438885 2.133749 13 H 2.167524 1.125414 2.120224 3.207623 3.681677 14 H 1.125802 2.168233 3.295270 3.684378 3.210395 15 C 4.745810 4.366253 3.703445 3.482022 3.926440 16 C 3.913179 3.641511 3.508085 3.656501 3.914600 17 C 3.641475 3.913254 4.013553 3.914563 3.656546 18 C 4.366248 4.745875 4.485717 3.926393 3.482085 19 O 4.979975 4.980002 4.324882 3.692341 3.692404 20 H 4.040720 3.482400 3.531614 4.052178 4.518693 21 H 3.482380 4.040822 4.500282 4.518669 4.052213 22 O 4.922683 5.567740 5.342992 4.592306 3.827459 23 O 5.567663 4.922655 4.001893 3.827392 4.592345 6 7 8 9 10 6 C 0.000000 7 H 2.120231 0.000000 8 H 3.295362 2.886881 0.000000 9 H 3.919923 4.194769 2.508473 0.000000 10 H 3.393481 4.754255 4.133414 2.496573 0.000000 11 H 2.138776 4.129085 4.758390 4.312657 2.462753 12 H 1.101447 2.504625 4.197933 5.021265 4.312657 13 H 3.294015 2.254886 1.801832 2.504673 4.129028 14 H 2.121211 1.801833 2.256334 4.197830 4.758264 15 C 4.485759 5.864865 4.104129 3.948993 3.554389 16 C 4.013585 5.019594 3.131350 3.894531 4.138858 17 C 3.508146 4.706898 3.584571 4.684073 4.522396 18 C 3.703537 5.410354 4.687490 5.196835 4.269777 19 O 4.324956 6.069055 4.930517 4.807077 3.696959 20 H 4.500288 5.073917 2.693501 3.709102 4.592111 21 H 3.531672 4.418221 3.672017 5.255277 5.280662 22 O 4.002005 5.852862 5.645868 6.151464 4.892432 23 O 5.343019 6.654434 4.673600 3.938788 3.603584 11 12 13 14 15 11 H 0.000000 12 H 2.496573 0.000000 13 H 4.754127 4.194665 0.000000 14 H 4.133358 2.508522 2.886983 0.000000 15 C 4.269891 5.196927 5.410368 4.687264 0.000000 16 C 4.522484 4.684147 4.706975 3.584331 1.497221 17 C 4.138944 3.894642 5.019693 3.131162 2.303785 18 C 3.554508 3.949153 5.864916 4.103983 2.272813 19 O 3.697097 4.807213 6.069063 4.930336 1.409338 20 H 5.280732 5.255315 4.418320 3.671762 2.268281 21 H 4.592173 3.709205 5.074055 2.693358 3.379171 22 O 3.603703 3.938983 6.654482 4.673511 3.403904 23 O 4.892544 6.151540 5.852839 5.645634 1.216923 16 17 18 19 20 16 C 0.000000 17 C 1.348880 0.000000 18 C 2.303784 1.497221 0.000000 19 O 2.356232 2.356232 1.409338 0.000000 20 H 1.090248 2.216300 3.379171 3.382990 0.000000 21 H 2.216300 1.090248 2.268281 3.382990 2.760323 22 O 3.504788 2.507186 1.216923 2.241645 4.564901 23 O 2.507186 3.504788 3.403904 2.241645 2.926609 21 22 23 21 H 0.000000 22 O 2.926609 0.000000 23 O 4.564902 4.446321 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): 1.1356834 0.6462412 0.5406155 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 446.1878365957 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000321 0.000000 0.000156 Rot= 1.000000 0.000000 -0.000057 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) = -0.912745775162E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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 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=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.20D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.57D-04 Max=4.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.35D-05 Max=8.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.56D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.45D-07 Max=4.39D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.08D-08 Max=7.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.16D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.10D-09 Max=2.11D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000373421 0.000002910 0.000178194 2 6 0.000373744 -0.000002894 0.000178413 3 6 0.000644778 0.000006074 0.000382719 4 6 0.000871668 -0.000003064 0.000547834 5 6 0.000871754 0.000003018 0.000547894 6 6 0.000644810 -0.000006104 0.000382737 7 1 0.000028871 -0.000001067 -0.000008275 8 1 0.000012470 0.000000884 0.000027265 9 1 0.000054413 0.000000437 0.000031959 10 1 0.000091135 0.000001154 0.000055260 11 1 0.000091161 -0.000001163 0.000055270 12 1 0.000054426 -0.000000440 0.000031968 13 1 0.000028933 0.000001097 -0.000008191 14 1 0.000012386 -0.000000926 0.000027283 15 6 -0.000481035 0.000003325 -0.000277979 16 6 -0.000870196 -0.000003071 -0.000570493 17 6 -0.000870164 0.000003087 -0.000570472 18 6 -0.000481001 -0.000003303 -0.000277959 19 8 -0.000310970 0.000000015 -0.000116962 20 1 -0.000096677 0.000003117 -0.000059650 21 1 -0.000096669 -0.000003114 -0.000059647 22 8 -0.000473598 -0.000003646 -0.000248568 23 8 -0.000473658 0.000003673 -0.000248603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871754 RMS 0.000321067 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 = 0.000000011 at pt 37 Maximum DWI gradient std dev = 0.003244053 at pt 71 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 11.38748 # 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 2.708130 0.760847 -0.413027 2 6 0 2.708138 -0.760993 -0.412959 3 6 0 1.903786 -1.409283 0.649730 4 6 0 1.209059 -0.724210 1.571542 5 6 0 1.209140 0.724226 1.571544 6 6 0 1.903911 1.409224 0.649710 7 1 0 3.768136 1.127353 -0.320140 8 1 0 2.332494 -1.128298 -1.408634 9 1 0 1.915043 -2.510639 0.642519 10 1 0 0.622774 -1.231325 2.353127 11 1 0 0.622941 1.231404 2.353152 12 1 0 1.915289 2.510579 0.642500 13 1 0 3.768134 -1.127483 -0.319885 14 1 0 2.332337 1.128062 -1.408681 15 6 0 -1.654310 -1.136373 -0.406695 16 6 0 -0.778146 -0.674418 -1.529472 17 6 0 -0.778134 0.674443 -1.529480 18 6 0 -1.654290 1.136428 -0.406710 19 8 0 -2.178056 0.000036 0.241734 20 1 0 -0.258521 -1.380177 -2.177956 21 1 0 -0.258495 1.380184 -2.177973 22 8 0 -1.981263 2.223199 0.032480 23 8 0 -1.981300 -2.223133 0.032510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521840 0.000000 3 C 2.546741 1.482083 0.000000 4 C 2.896743 2.487334 1.342277 0.000000 5 C 2.487335 2.896743 2.425724 1.448435 0.000000 6 C 1.482083 2.546740 2.818507 2.425724 1.342277 7 H 1.125419 2.167501 3.294081 3.681796 3.207716 8 H 2.168226 1.125785 2.121228 3.210427 3.684458 9 H 3.527859 2.191870 1.101437 2.133736 3.438857 10 H 3.996131 3.495881 2.138743 1.100805 2.186064 11 H 3.495881 3.996131 3.393441 2.186063 1.100805 12 H 2.191870 3.527858 3.919886 3.438857 2.133736 13 H 2.167504 1.125420 2.120226 3.207646 3.681681 14 H 1.125786 2.168230 3.295274 3.684345 3.210358 15 C 4.757138 4.378572 3.721633 3.504594 3.946467 16 C 3.931991 3.661731 3.532946 3.683443 3.939773 17 C 3.661689 3.932071 4.035290 3.939734 3.683488 18 C 4.378562 4.757207 4.500734 3.946418 3.504658 19 O 4.988222 4.988254 4.337519 3.710184 3.710249 20 H 4.062016 3.507088 3.559807 4.079561 4.543269 21 H 3.507061 4.062121 4.522443 4.543242 4.079597 22 O 4.932276 5.576226 5.354393 4.608045 3.846337 23 O 5.576145 4.932254 4.017114 3.846269 4.608087 6 7 8 9 10 6 C 0.000000 7 H 2.120234 0.000000 8 H 3.295373 2.886840 0.000000 9 H 3.919886 4.194717 2.508459 0.000000 10 H 3.393441 4.754263 4.133353 2.496555 0.000000 11 H 2.138743 4.129113 4.758340 4.312619 2.462728 12 H 1.101437 2.504602 4.197932 5.021218 4.312619 13 H 3.293983 2.254836 1.801787 2.504654 4.129052 14 H 2.121220 1.801788 2.256360 4.197822 4.758205 15 C 4.500777 5.876637 4.110785 3.966073 3.579210 16 C 4.035323 5.037613 3.145901 3.916953 4.165009 17 C 3.533007 4.726118 3.597288 4.702715 4.546332 18 C 3.721724 5.423124 4.693323 5.209809 4.290451 19 O 4.337593 6.078137 4.933753 4.818463 3.717375 20 H 4.522451 5.094423 2.714527 3.735961 4.618393 21 H 3.559864 4.441759 3.687491 5.274273 5.303535 22 O 4.017226 5.863514 5.649588 6.161378 4.909190 23 O 5.354421 6.663793 4.678075 3.954272 3.626314 11 12 13 14 15 11 H 0.000000 12 H 2.496555 0.000000 13 H 4.754126 4.194605 0.000000 14 H 4.133293 2.508510 2.886949 0.000000 15 C 4.290570 5.209904 5.423146 4.693079 0.000000 16 C 4.546424 4.702793 4.726207 3.597031 1.497228 17 C 4.165099 3.917067 5.037718 3.145694 2.303776 18 C 3.579335 3.966235 5.876692 4.110622 2.272800 19 O 3.717517 4.818601 6.078149 4.933555 1.409325 20 H 5.303609 5.274315 4.441873 3.687220 2.268266 21 H 4.618459 3.736067 5.094568 2.714367 3.379169 22 O 3.626438 3.954469 6.663842 4.677971 3.403894 23 O 4.909305 6.161455 5.863500 5.649337 1.216911 16 17 18 19 20 16 C 0.000000 17 C 1.348861 0.000000 18 C 2.303776 1.497228 0.000000 19 O 2.356228 2.356228 1.409325 0.000000 20 H 1.090246 2.216299 3.379169 3.382973 0.000000 21 H 2.216299 1.090246 2.268266 3.382973 2.760361 22 O 3.504764 2.507167 1.216911 2.241644 4.564886 23 O 2.507167 3.504764 3.403894 2.241644 2.926551 21 22 23 21 H 0.000000 22 O 2.926552 0.000000 23 O 4.564886 4.446332 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): 1.1335006 0.6413470 0.5376777 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 445.6621411295 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000329 0.000000 0.000159 Rot= 1.000000 0.000000 -0.000057 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) = -0.914746005304E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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 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=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.25D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.34D-05 Max=8.13D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.61D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.78D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.44D-07 Max=4.39D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.02D-08 Max=7.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.15D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.06D-09 Max=2.13D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000357202 0.000002818 0.000168770 2 6 0.000357555 -0.000002797 0.000169008 3 6 0.000609985 0.000006086 0.000358102 4 6 0.000826213 -0.000003195 0.000513509 5 6 0.000826316 0.000003151 0.000513581 6 6 0.000610025 -0.000006115 0.000358122 7 1 0.000027438 -0.000001046 -0.000007335 8 1 0.000012638 0.000000811 0.000025775 9 1 0.000051262 0.000000429 0.000029732 10 1 0.000086350 0.000001132 0.000051589 11 1 0.000086381 -0.000001141 0.000051602 12 1 0.000051276 -0.000000431 0.000029742 13 1 0.000027506 0.000001080 -0.000007243 14 1 0.000012547 -0.000000857 0.000025795 15 6 -0.000456766 0.000003261 -0.000261134 16 6 -0.000816490 -0.000002912 -0.000528176 17 6 -0.000816457 0.000002926 -0.000528155 18 6 -0.000456730 -0.000003244 -0.000261111 19 8 -0.000302173 0.000000015 -0.000115773 20 1 -0.000090513 0.000002980 -0.000054922 21 1 -0.000090505 -0.000002978 -0.000054919 22 8 -0.000456497 -0.000003265 -0.000238262 23 8 -0.000456563 0.000003293 -0.000238299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826316 RMS 0.000303102 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 = 0.000000012 at pt 39 Maximum DWI gradient std dev = 0.003315875 at pt 71 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 11.64631 # 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 2.713632 0.760843 -0.410474 2 6 0 2.713646 -0.760989 -0.410402 3 6 0 1.913095 -1.409270 0.655143 4 6 0 1.221609 -0.724203 1.579370 5 6 0 1.221692 0.724219 1.579374 6 6 0 1.913222 1.409211 0.655124 7 1 0 3.773975 1.127328 -0.321358 8 1 0 2.334554 -1.128319 -1.404741 9 1 0 1.924322 -2.510617 0.647868 10 1 0 0.638062 -1.231314 2.362982 11 1 0 0.638233 1.231393 2.363010 12 1 0 1.924570 2.510556 0.647851 13 1 0 3.773981 -1.127450 -0.321086 14 1 0 2.334377 1.128076 -1.404788 15 6 0 -1.661320 -1.136367 -0.410622 16 6 0 -0.790463 -0.674409 -1.537527 17 6 0 -0.790450 0.674435 -1.537535 18 6 0 -1.661299 1.136422 -0.410636 19 8 0 -2.181667 0.000036 0.240523 20 1 0 -0.274168 -1.380198 -2.188630 21 1 0 -0.274141 1.380205 -2.188646 22 8 0 -1.986548 2.223206 0.029769 23 8 0 -1.986587 -2.223139 0.029797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521832 0.000000 3 C 2.546722 1.482071 0.000000 4 C 2.896718 2.487312 1.342261 0.000000 5 C 2.487312 2.896718 2.425699 1.448422 0.000000 6 C 1.482072 2.546721 2.818480 2.425699 1.342261 7 H 1.125425 2.167480 3.294049 3.681781 3.207714 8 H 2.168225 1.125767 2.121246 3.210432 3.684467 9 H 3.527825 2.191840 1.101428 2.133723 3.438830 10 H 3.996091 3.495842 2.138712 1.100789 2.186041 11 H 3.495842 3.996090 3.393403 2.186041 1.100789 12 H 2.191840 3.527824 3.919849 3.438830 2.133723 13 H 2.167483 1.125426 2.120222 3.207638 3.681658 14 H 1.125768 2.168229 3.295288 3.684345 3.210357 15 C 4.768606 4.391040 3.739890 3.527213 3.966563 16 C 3.950808 3.681941 3.557676 3.710252 3.964846 17 C 3.681891 3.950893 4.056948 3.964804 3.710299 18 C 4.391023 4.768680 4.515831 3.966512 3.527278 19 O 4.996656 4.996694 4.350303 3.728180 3.728246 20 H 4.083239 3.531649 3.587759 4.106763 4.567715 21 H 3.531613 4.083348 4.544482 4.567686 4.106800 22 O 4.942065 5.584889 5.365929 4.623934 3.865365 23 O 5.584805 4.942049 4.032488 3.865295 4.623977 6 7 8 9 10 6 C 0.000000 7 H 2.120231 0.000000 8 H 3.295394 2.886797 0.000000 9 H 3.919849 4.194670 2.508433 0.000000 10 H 3.393403 4.754243 4.133331 2.496537 0.000000 11 H 2.138712 4.129109 4.758329 4.312583 2.462707 12 H 1.101428 2.504592 4.197932 5.021172 4.312583 13 H 3.293943 2.254778 1.801738 2.504648 4.129043 14 H 2.121237 1.801739 2.256396 4.197813 4.758183 15 C 4.515875 5.888524 4.117687 3.983189 3.604032 16 C 4.056982 5.055633 3.160601 3.939247 4.191038 17 C 3.557737 4.745332 3.610153 4.721285 4.570181 18 C 3.739981 5.436015 4.699376 5.222835 4.311170 19 O 4.350377 6.087378 4.937239 4.829954 3.737904 20 H 4.544492 5.114866 2.735572 3.762569 4.644513 21 H 3.587816 4.465193 3.703038 5.293160 5.326299 22 O 4.032600 5.874340 5.653535 6.171388 4.926070 23 O 5.365958 6.673306 4.682818 3.969869 3.649143 11 12 13 14 15 11 H 0.000000 12 H 2.496537 0.000000 13 H 4.754096 4.194549 0.000000 14 H 4.133266 2.508489 2.886914 0.000000 15 C 4.311295 5.222932 5.436046 4.699113 0.000000 16 C 4.570279 4.721365 4.745433 3.609876 1.497235 17 C 4.191133 3.939364 5.055747 3.160373 2.303769 18 C 3.604162 3.983353 5.888583 4.117504 2.272788 19 O 3.738051 4.830094 6.087395 4.937021 1.409313 20 H 5.326378 5.293207 4.465324 3.702749 2.268250 21 H 4.644582 3.762677 5.115018 2.735392 3.379167 22 O 3.649272 3.970069 6.673357 4.682698 3.403886 23 O 4.926190 6.171467 5.874334 5.653266 1.216899 16 17 18 19 20 16 C 0.000000 17 C 1.348844 0.000000 18 C 2.303769 1.497235 0.000000 19 O 2.356223 2.356223 1.409313 0.000000 20 H 1.090244 2.216300 3.379167 3.382955 0.000000 21 H 2.216300 1.090244 2.268250 3.382955 2.760403 22 O 3.504741 2.507146 1.216899 2.241645 4.564872 23 O 2.507146 3.504741 3.403887 2.241645 2.926491 21 22 23 21 H 0.000000 22 O 2.926491 0.000000 23 O 4.564872 4.446345 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): 1.1313905 0.6364776 0.5347224 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 445.1389152064 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000337 0.000000 0.000162 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) = -0.916631308673E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-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 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=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.30D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.34D-05 Max=8.26D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.43D-07 Max=4.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.97D-08 Max=6.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.15D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.02D-09 Max=2.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000342534 0.000002710 0.000160144 2 6 0.000342922 -0.000002686 0.000160405 3 6 0.000576825 0.000006027 0.000334527 4 6 0.000781224 -0.000003275 0.000479607 5 6 0.000781338 0.000003233 0.000479688 6 6 0.000576878 -0.000006054 0.000334558 7 1 0.000026170 -0.000001016 -0.000006367 8 1 0.000012883 0.000000742 0.000024335 9 1 0.000048302 0.000000417 0.000027638 10 1 0.000081552 0.000001102 0.000047971 11 1 0.000081585 -0.000001112 0.000047984 12 1 0.000048320 -0.000000420 0.000027650 13 1 0.000026245 0.000001053 -0.000006266 14 1 0.000012784 -0.000000793 0.000024358 15 6 -0.000433488 0.000003178 -0.000244869 16 6 -0.000765487 -0.000002761 -0.000488309 17 6 -0.000765453 0.000002773 -0.000488288 18 6 -0.000433451 -0.000003159 -0.000244847 19 8 -0.000293691 0.000000013 -0.000114065 20 1 -0.000084660 0.000002849 -0.000050492 21 1 -0.000084651 -0.000002847 -0.000050489 22 8 -0.000439303 -0.000002956 -0.000227418 23 8 -0.000439377 0.000002982 -0.000227456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781338 RMS 0.000285812 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 = 0.000000012 at pt 46 Maximum DWI gradient std dev = 0.003382466 at pt 95 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 11.90515 # 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 2.719243 0.760839 -0.407901 2 6 0 2.719264 -0.760985 -0.407824 3 6 0 1.922447 -1.409257 0.660507 4 6 0 1.234196 -0.724198 1.587129 5 6 0 1.234281 0.724212 1.587134 6 6 0 1.922574 1.409197 0.660488 7 1 0 3.779905 1.127301 -0.322467 8 1 0 2.336820 -1.128345 -1.400846 9 1 0 1.933612 -2.510594 0.653145 10 1 0 0.653355 -1.231306 2.372728 11 1 0 0.653533 1.231383 2.372761 12 1 0 1.933864 2.510533 0.653131 13 1 0 3.779921 -1.127413 -0.322174 14 1 0 2.336620 1.128094 -1.400895 15 6 0 -1.668385 -1.136361 -0.414528 16 6 0 -0.802723 -0.674401 -1.545436 17 6 0 -0.802710 0.674427 -1.545444 18 6 0 -1.668364 1.136416 -0.414542 19 8 0 -2.185393 0.000036 0.239255 20 1 0 -0.289698 -1.380220 -2.199082 21 1 0 -0.289670 1.380228 -2.199097 22 8 0 -1.991946 2.223213 0.027025 23 8 0 -1.991986 -2.223146 0.027053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521824 0.000000 3 C 2.546703 1.482061 0.000000 4 C 2.896695 2.487291 1.342246 0.000000 5 C 2.487291 2.896695 2.425675 1.448410 0.000000 6 C 1.482061 2.546703 2.818453 2.425675 1.342245 7 H 1.125432 2.167457 3.294011 3.681744 3.207687 8 H 2.168227 1.125748 2.121271 3.210468 3.684506 9 H 3.527792 2.191811 1.101419 2.133711 3.438804 10 H 3.996052 3.495805 2.138682 1.100773 2.186020 11 H 3.495805 3.996052 3.393366 2.186020 1.100773 12 H 2.191811 3.527791 3.919814 3.438804 2.133711 13 H 2.167460 1.125433 2.120213 3.207605 3.681610 14 H 1.125750 2.168231 3.295309 3.684373 3.210387 15 C 4.780240 4.403682 3.758224 3.549857 3.986710 16 C 3.969654 3.702169 3.582283 3.736908 3.989800 17 C 3.702111 3.969746 4.078534 3.989755 3.736958 18 C 4.403657 4.780319 4.531016 3.986656 3.549925 19 O 5.005306 5.005350 4.363245 3.746314 3.746382 20 H 4.104411 3.556109 3.615478 4.133765 4.592012 21 H 3.556063 4.104526 4.566401 4.591980 4.133803 22 O 4.952071 5.593750 5.377603 4.639951 3.884519 23 O 5.593660 4.952061 4.048020 3.884448 4.639997 6 7 8 9 10 6 C 0.000000 7 H 2.120223 0.000000 8 H 3.295424 2.886751 0.000000 9 H 3.919814 4.194627 2.508399 0.000000 10 H 3.393366 4.754200 4.133342 2.496518 0.000000 11 H 2.138682 4.129079 4.758349 4.312549 2.462689 12 H 1.101419 2.504594 4.197932 5.021128 4.312549 13 H 3.293896 2.254714 1.801686 2.504654 4.129007 14 H 2.121262 1.801687 2.256440 4.197803 4.758191 15 C 4.531061 5.900551 4.124870 4.000354 3.628814 16 C 4.078570 5.073684 3.175485 3.961426 4.216909 17 C 3.582345 4.764570 3.623196 4.739790 4.593911 18 C 3.758316 5.449054 4.705682 5.235922 4.331901 19 O 4.363320 6.096805 4.941011 4.841567 3.758511 20 H 4.566414 5.135271 2.756668 3.788938 4.670436 21 H 3.615535 4.488558 3.718682 5.311946 5.348924 22 O 4.048132 5.885358 5.657736 6.181502 4.943040 23 O 5.377633 6.682992 4.687861 3.985591 3.672025 11 12 13 14 15 11 H 0.000000 12 H 2.496518 0.000000 13 H 4.754040 4.194496 0.000000 14 H 4.133271 2.508460 2.886878 0.000000 15 C 4.332031 5.236023 5.449096 4.705395 0.000000 16 C 4.594014 4.739875 4.764685 3.622894 1.497241 17 C 4.217010 3.961547 5.073807 3.175233 2.303761 18 C 3.628951 4.000521 5.900615 4.124665 2.272777 19 O 3.758665 4.841711 6.096828 4.940770 1.409301 20 H 5.349010 5.311997 4.488707 3.718372 2.268232 21 H 4.670511 3.789049 5.135433 2.756465 3.379166 22 O 3.672161 3.985793 6.683045 4.687721 3.403880 23 O 4.943166 6.181585 5.885363 5.657444 1.216887 16 17 18 19 20 16 C 0.000000 17 C 1.348829 0.000000 18 C 2.303761 1.497241 0.000000 19 O 2.356218 2.356219 1.409301 0.000000 20 H 1.090242 2.216303 3.379166 3.382936 0.000000 21 H 2.216303 1.090242 2.268232 3.382936 2.760448 22 O 3.504719 2.507126 1.216887 2.241646 4.564859 23 O 2.507126 3.504719 3.403880 2.241646 2.926429 21 22 23 21 H 0.000000 22 O 2.926429 0.000000 23 O 4.564859 4.446360 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): 1.1293554 0.6316316 0.5317489 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 444.6180296771 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000345 0.000000 0.000165 Rot= 1.000000 0.000000 -0.000054 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) = -0.918406251029E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-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 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=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.34D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.33D-05 Max=8.37D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.42D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.92D-08 Max=6.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.14D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.85D-09 Max=2.17D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000329308 0.000002588 0.000152264 2 6 0.000329734 -0.000002556 0.000152552 3 6 0.000545247 0.000005896 0.000311982 4 6 0.000736900 -0.000003289 0.000446343 5 6 0.000737033 0.000003248 0.000446437 6 6 0.000545316 -0.000005923 0.000312022 7 1 0.000025059 -0.000000976 -0.000005376 8 1 0.000013194 0.000000676 0.000022938 9 1 0.000045520 0.000000403 0.000025669 10 1 0.000076766 0.000001062 0.000044428 11 1 0.000076805 -0.000001073 0.000044444 12 1 0.000045540 -0.000000405 0.000025684 13 1 0.000025144 0.000001016 -0.000005264 14 1 0.000013083 -0.000000732 0.000022965 15 6 -0.000411195 0.000003077 -0.000229216 16 6 -0.000717192 -0.000002619 -0.000450860 17 6 -0.000717153 0.000002628 -0.000450836 18 6 -0.000411153 -0.000003059 -0.000229194 19 8 -0.000285441 0.000000013 -0.000111865 20 1 -0.000079121 0.000002725 -0.000046352 21 1 -0.000079113 -0.000002722 -0.000046349 22 8 -0.000422100 -0.000002708 -0.000216189 23 8 -0.000422181 0.000002732 -0.000216229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737033 RMS 0.000269216 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 = 0.000000012 at pt 43 Maximum DWI gradient std dev = 0.003438929 at pt 95 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 12.16398 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-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 2.724987 0.760836 -0.405299 2 6 0 2.725015 -0.760981 -0.405216 3 6 0 1.931847 -1.409243 0.665818 4 6 0 1.246803 -0.724192 1.594797 5 6 0 1.246890 0.724206 1.594804 6 6 0 1.931975 1.409183 0.665800 7 1 0 3.785947 1.127272 -0.323444 8 1 0 2.339328 -1.128376 -1.396947 9 1 0 1.942924 -2.510573 0.658352 10 1 0 0.668623 -1.231298 2.382338 11 1 0 0.668808 1.231374 2.382376 12 1 0 1.943181 2.510512 0.658341 13 1 0 3.785974 -1.127373 -0.323126 14 1 0 2.339101 1.128114 -1.396997 15 6 0 -1.675510 -1.136355 -0.418412 16 6 0 -0.814932 -0.674394 -1.553200 17 6 0 -0.814918 0.674420 -1.553207 18 6 0 -1.675488 1.136411 -0.418426 19 8 0 -2.189241 0.000037 0.237934 20 1 0 -0.305117 -1.380244 -2.209315 21 1 0 -0.305087 1.380252 -2.209330 22 8 0 -1.997457 2.223221 0.024257 23 8 0 -1.997497 -2.223154 0.024284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521817 0.000000 3 C 2.546685 1.482051 0.000000 4 C 2.896674 2.487272 1.342231 0.000000 5 C 2.487272 2.896673 2.425652 1.448398 0.000000 6 C 1.482051 2.546685 2.818427 2.425652 1.342231 7 H 1.125439 2.167432 3.293969 3.681688 3.207640 8 H 2.168230 1.125728 2.121303 3.210531 3.684570 9 H 3.527759 2.191784 1.101410 2.133699 3.438779 10 H 3.996016 3.495770 2.138654 1.100758 2.186000 11 H 3.495770 3.996015 3.393332 2.186000 1.100758 12 H 2.191784 3.527759 3.919778 3.438779 2.133699 13 H 2.167436 1.125440 2.120200 3.207550 3.681542 14 H 1.125729 2.168234 3.295337 3.684425 3.210442 15 C 4.792064 4.416526 3.776645 3.572506 4.006888 16 C 3.988557 3.722445 3.606777 3.763392 4.014614 17 C 3.722377 3.988657 4.100054 4.014566 3.763443 18 C 4.416492 4.792150 4.546296 4.006831 3.572576 19 O 5.014199 5.014250 4.376360 3.764569 3.764640 20 H 4.125558 3.580498 3.642972 4.160545 4.616141 21 H 3.580440 4.125679 4.588206 4.616105 4.160585 22 O 4.962314 5.602826 5.389418 4.656078 3.903774 23 O 5.602731 4.962313 4.063713 3.903701 4.656126 6 7 8 9 10 6 C 0.000000 7 H 2.120210 0.000000 8 H 3.295462 2.886704 0.000000 9 H 3.919779 4.194588 2.508357 0.000000 10 H 3.393332 4.754137 4.133381 2.496500 0.000000 11 H 2.138654 4.129026 4.758397 4.312517 2.462673 12 H 1.101410 2.504604 4.197933 5.021084 4.312517 13 H 3.293843 2.254644 1.801632 2.504671 4.128948 14 H 2.121293 1.801633 2.256490 4.197792 4.758224 15 C 4.546343 5.912744 4.132374 4.017581 3.653515 16 C 4.100093 5.091797 3.190592 3.983502 4.242586 17 C 3.606840 4.783864 3.636449 4.758242 4.617485 18 C 3.776737 5.462269 4.712273 5.249081 4.352606 19 O 4.376436 6.106446 4.945108 4.853319 3.779159 20 H 4.588222 5.155672 2.777854 3.815082 4.696130 21 H 3.643029 4.511887 3.734450 5.330635 5.371379 22 O 4.063825 5.896589 5.662219 6.191727 4.960064 23 O 5.389450 6.692869 4.693239 4.001446 3.694914 11 12 13 14 15 11 H 0.000000 12 H 2.496500 0.000000 13 H 4.753962 4.194445 0.000000 14 H 4.133304 2.508423 2.886843 0.000000 15 C 4.352745 5.249186 5.462323 4.711958 0.000000 16 C 4.617597 4.758332 4.783996 3.636119 1.497246 17 C 4.242694 3.983627 5.091932 3.190310 2.303755 18 C 3.653660 4.017753 5.912814 4.132142 2.272767 19 O 3.779321 4.853466 6.106475 4.944840 1.409290 20 H 5.371472 5.330692 4.512060 3.734115 2.268213 21 H 4.696211 3.815197 5.155844 2.777623 3.379165 22 O 3.695058 4.001653 6.692924 4.693075 3.403874 23 O 4.960196 6.191814 5.896607 5.661901 1.216876 16 17 18 19 20 16 C 0.000000 17 C 1.348814 0.000000 18 C 2.303755 1.497246 0.000000 19 O 2.356214 2.356214 1.409290 0.000000 20 H 1.090240 2.216308 3.379165 3.382917 0.000000 21 H 2.216308 1.090240 2.268214 3.382917 2.760497 22 O 3.504698 2.507105 1.216876 2.241649 4.564846 23 O 2.507105 3.504698 3.403875 2.241649 2.926366 21 22 23 21 H 0.000000 22 O 2.926366 0.000000 23 O 4.564846 4.446375 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): 1.1273973 0.6268076 0.5287564 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 444.0993605891 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000354 0.000000 0.000167 Rot= 1.000000 0.000000 -0.000053 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) = -0.920075523936E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-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 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=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.38D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=8.47D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.76D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.41D-07 Max=4.35D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.87D-08 Max=6.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.14D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.84D-09 Max=2.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000317413 0.000002449 0.000145074 2 6 0.000317884 -0.000002413 0.000145391 3 6 0.000515202 0.000005695 0.000290463 4 6 0.000693430 -0.000003255 0.000413900 5 6 0.000693582 0.000003215 0.000414008 6 6 0.000515286 -0.000005721 0.000290512 7 1 0.000024098 -0.000000928 -0.000004366 8 1 0.000013560 0.000000610 0.000021581 9 1 0.000042902 0.000000387 0.000023816 10 1 0.000072020 0.000001014 0.000040988 11 1 0.000072064 -0.000001025 0.000041005 12 1 0.000042925 -0.000000389 0.000023833 13 1 0.000024192 0.000000972 -0.000004242 14 1 0.000013439 -0.000000673 0.000021613 15 6 -0.000389866 0.000003013 -0.000214196 16 6 -0.000671595 -0.000002489 -0.000415776 17 6 -0.000671557 0.000002495 -0.000415754 18 6 -0.000389820 -0.000002996 -0.000214173 19 8 -0.000277345 0.000000013 -0.000109212 20 1 -0.000073893 0.000002605 -0.000042495 21 1 -0.000073884 -0.000002604 -0.000042492 22 8 -0.000404974 -0.000002482 -0.000204718 23 8 -0.000405063 0.000002506 -0.000204760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693582 RMS 0.000253334 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 47 Maximum DWI gradient std dev = 0.003483332 at pt 95 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 12.42282 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-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 2.730886 0.760832 -0.402658 2 6 0 2.730924 -0.760977 -0.402570 3 6 0 1.941301 -1.409231 0.671073 4 6 0 1.259411 -0.724187 1.602357 5 6 0 1.259502 0.724200 1.602366 6 6 0 1.941431 1.409170 0.671057 7 1 0 3.792126 1.127241 -0.324266 8 1 0 2.342115 -1.128410 -1.393042 9 1 0 1.952268 -2.510552 0.663489 10 1 0 0.683832 -1.231292 2.391780 11 1 0 0.684026 1.231367 2.391824 12 1 0 1.952530 2.510490 0.663482 13 1 0 3.792166 -1.127329 -0.323918 14 1 0 2.341856 1.128136 -1.393093 15 6 0 -1.682698 -1.136351 -0.422270 16 6 0 -0.827097 -0.674387 -1.560820 17 6 0 -0.827082 0.674413 -1.560827 18 6 0 -1.682675 1.136407 -0.422283 19 8 0 -2.193217 0.000037 0.236563 20 1 0 -0.320432 -1.380269 -2.219334 21 1 0 -0.320400 1.380277 -2.219347 22 8 0 -2.003079 2.223230 0.021472 23 8 0 -2.003121 -2.223162 0.021499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521809 0.000000 3 C 2.546667 1.482041 0.000000 4 C 2.896654 2.487254 1.342218 0.000000 5 C 2.487255 2.896653 2.425630 1.448386 0.000000 6 C 1.482041 2.546667 2.818401 2.425630 1.342218 7 H 1.125447 2.167406 3.293925 3.681617 3.207575 8 H 2.168234 1.125706 2.121340 3.210617 3.684655 9 H 3.527728 2.191757 1.101402 2.133688 3.438755 10 H 3.995982 3.495736 2.138626 1.100743 2.185982 11 H 3.495736 3.995981 3.393299 2.185982 1.100743 12 H 2.191757 3.527728 3.919744 3.438755 2.133688 13 H 2.167410 1.125448 2.120183 3.207476 3.681456 14 H 1.125708 2.168239 3.295369 3.684496 3.210519 15 C 4.804104 4.429600 3.795159 3.595136 4.027076 16 C 4.007547 3.742800 3.631166 3.789681 4.039268 17 C 3.742720 4.007656 4.121515 4.039216 3.789736 18 C 4.429556 4.804197 4.561677 4.027015 3.595209 19 O 5.023366 5.023425 4.389655 3.782927 3.783001 20 H 4.146705 3.604847 3.670248 4.187084 4.640083 21 H 3.604777 4.146833 4.609899 4.640042 4.187125 22 O 4.972818 5.612138 5.401378 4.672291 3.923105 23 O 5.612037 4.972826 4.079571 3.923029 4.672343 6 7 8 9 10 6 C 0.000000 7 H 2.120194 0.000000 8 H 3.295507 2.886655 0.000000 9 H 3.919744 4.194553 2.508309 0.000000 10 H 3.393300 4.754058 4.133444 2.496483 0.000000 11 H 2.138626 4.128955 4.758468 4.312487 2.462659 12 H 1.101402 2.504623 4.197936 5.021042 4.312487 13 H 3.293786 2.254570 1.801575 2.504696 4.128869 14 H 2.121329 1.801576 2.256547 4.197780 4.758278 15 C 4.561727 5.925129 4.140239 4.034883 3.678092 16 C 4.121557 5.110005 3.205962 4.005486 4.268032 17 C 3.631230 4.803250 3.649950 4.776648 4.640870 18 C 3.795252 5.475686 4.719185 5.262321 4.373249 19 O 4.389733 6.116326 4.949570 4.865221 3.799809 20 H 4.609919 5.176101 2.799169 3.841011 4.721558 21 H 3.670306 4.535221 3.750371 5.349235 5.393632 22 O 4.079683 5.908056 5.667015 6.202068 4.977105 23 O 5.401412 6.702958 4.698988 4.017443 3.717762 11 12 13 14 15 11 H 0.000000 12 H 2.496483 0.000000 13 H 4.753865 4.194395 0.000000 14 H 4.133359 2.508382 2.886808 0.000000 15 C 4.373397 5.262432 5.475755 4.718838 0.000000 16 C 4.640990 4.776745 4.803401 3.649587 1.497251 17 C 4.268149 4.005617 5.110153 3.205645 2.303748 18 C 3.678246 4.035060 5.925205 4.139975 2.272757 19 O 3.799981 4.865373 6.116363 4.949270 1.409279 20 H 5.393733 5.349298 4.535420 3.750006 2.268194 21 H 4.721647 3.841132 5.176286 2.798906 3.379165 22 O 3.717916 4.017654 6.703015 4.698796 3.403870 23 O 4.977246 6.202160 5.908089 5.666666 1.216866 16 17 18 19 20 16 C 0.000000 17 C 1.348801 0.000000 18 C 2.303748 1.497251 0.000000 19 O 2.356209 2.356209 1.409279 0.000000 20 H 1.090238 2.216314 3.379165 3.382898 0.000000 21 H 2.216314 1.090238 2.268194 3.382899 2.760547 22 O 3.504678 2.507084 1.216865 2.241652 4.564835 23 O 2.507084 3.504678 3.403870 2.241652 2.926302 21 22 23 21 H 0.000000 22 O 2.926303 0.000000 23 O 4.564835 4.446392 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): 1.1255181 0.6220047 0.5257442 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 443.5827926344 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000364 0.000000 0.000170 Rot= 1.000000 0.000000 -0.000051 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) = -0.921643916983E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-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 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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=8.55D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.74D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.75D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.40D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.82D-08 Max=6.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.13D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.83D-09 Max=2.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000306744 0.000002291 0.000138522 2 6 0.000307264 -0.000002248 0.000138872 3 6 0.000486641 0.000005430 0.000269961 4 6 0.000650977 -0.000003161 0.000382433 5 6 0.000651152 0.000003123 0.000382558 6 6 0.000486744 -0.000005456 0.000270021 7 1 0.000023280 -0.000000871 -0.000003347 8 1 0.000013975 0.000000544 0.000020258 9 1 0.000040436 0.000000365 0.000022072 10 1 0.000067336 0.000000956 0.000037666 11 1 0.000067386 -0.000000969 0.000037685 12 1 0.000040465 -0.000000368 0.000022092 13 1 0.000023387 0.000000920 -0.000003207 14 1 0.000013840 -0.000000614 0.000020295 15 6 -0.000369517 0.000002886 -0.000199819 16 6 -0.000628657 -0.000002362 -0.000383005 17 6 -0.000628616 0.000002366 -0.000382983 18 6 -0.000369466 -0.000002870 -0.000199795 19 8 -0.000269345 0.000000012 -0.000106115 20 1 -0.000068980 0.000002493 -0.000038911 21 1 -0.000068969 -0.000002491 -0.000038908 22 8 -0.000387988 -0.000002324 -0.000193151 23 8 -0.000388086 0.000002347 -0.000193194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651152 RMS 0.000238177 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 47 Maximum DWI gradient std dev = 0.003510716 at pt 95 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 12.68165 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-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 2.736965 0.760828 -0.399970 2 6 0 2.737015 -0.760973 -0.399875 3 6 0 1.950813 -1.409218 0.676268 4 6 0 1.272004 -0.724181 1.609788 5 6 0 1.272098 0.724194 1.609800 6 6 0 1.950944 1.409157 0.676254 7 1 0 3.798464 1.127210 -0.324905 8 1 0 2.345221 -1.128448 -1.389129 9 1 0 1.961652 -2.510532 0.668555 10 1 0 0.698948 -1.231287 2.401024 11 1 0 0.699152 1.231361 2.401076 12 1 0 1.961921 2.510470 0.668554 13 1 0 3.798519 -1.127283 -0.324523 14 1 0 2.344923 1.128160 -1.389182 15 6 0 -1.689955 -1.136346 -0.426100 16 6 0 -0.839223 -0.674381 -1.568298 17 6 0 -0.839207 0.674407 -1.568304 18 6 0 -1.689931 1.136402 -0.426112 19 8 0 -2.197327 0.000037 0.235146 20 1 0 -0.335649 -1.380295 -2.229141 21 1 0 -0.335615 1.380303 -2.229153 22 8 0 -2.008814 2.223238 0.018678 23 8 0 -2.008857 -2.223170 0.018705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521802 0.000000 3 C 2.546650 1.482031 0.000000 4 C 2.896635 2.487238 1.342206 0.000000 5 C 2.487239 2.896635 2.425609 1.448375 0.000000 6 C 1.482032 2.546650 2.818375 2.425609 1.342206 7 H 1.125455 2.167379 3.293878 3.681534 3.207496 8 H 2.168240 1.125684 2.121380 3.210721 3.684759 9 H 3.527698 2.191731 1.101394 2.133678 3.438732 10 H 3.995949 3.495703 2.138599 1.100728 2.185965 11 H 3.495704 3.995948 3.393269 2.185964 1.100728 12 H 2.191730 3.527698 3.919711 3.438732 2.133678 13 H 2.167384 1.125457 2.120162 3.207387 3.681355 14 H 1.125686 2.168245 3.295405 3.684582 3.210613 15 C 4.816386 4.442932 3.813773 3.617723 4.047252 16 C 4.026653 3.763268 3.655456 3.815755 4.063741 17 C 3.763174 4.026773 4.142922 4.063684 3.815813 18 C 4.442876 4.816489 4.577165 4.047187 3.617799 19 O 5.032834 5.032903 4.403141 3.801367 3.801446 20 H 4.167881 3.629192 3.697316 4.213361 4.663817 21 H 3.629106 4.168018 4.631485 4.663771 4.213405 22 O 4.983606 5.621707 5.413483 4.688569 3.942484 23 O 5.621598 4.983626 4.095594 3.942405 4.688625 6 7 8 9 10 6 C 0.000000 7 H 2.120175 0.000000 8 H 3.295558 2.886604 0.000000 9 H 3.919711 4.194521 2.508255 0.000000 10 H 3.393269 4.753967 4.133528 2.496465 0.000000 11 H 2.138599 4.128868 4.758560 4.312458 2.462648 12 H 1.101394 2.504647 4.197940 5.021001 4.312458 13 H 3.293723 2.254493 1.801517 2.504728 4.128773 14 H 2.121368 1.801518 2.256608 4.197768 4.758349 15 C 4.577217 5.937732 4.148510 4.052269 3.702499 16 C 4.142967 5.128342 3.221639 4.027388 4.293207 17 C 3.655522 4.822765 3.663738 4.795017 4.664027 18 C 3.813867 5.489335 4.726457 5.275650 4.393790 19 O 4.403221 6.126474 4.954442 4.877285 3.820418 20 H 4.631509 5.196594 2.820658 3.866739 4.746685 21 H 3.697374 4.558599 3.766478 5.367750 5.415650 22 O 4.095707 5.919780 5.672155 6.212529 4.994125 23 O 5.413520 6.713277 4.705147 4.033587 3.740519 11 12 13 14 15 11 H 0.000000 12 H 2.496465 0.000000 13 H 4.753752 4.194346 0.000000 14 H 4.133433 2.508336 2.886773 0.000000 15 C 4.393949 5.275768 5.489421 4.726072 0.000000 16 C 4.664159 4.795121 4.822940 3.663335 1.497255 17 C 4.293335 4.027527 5.128507 3.221282 2.303742 18 C 3.702665 4.052453 5.937817 4.148207 2.272748 19 O 3.820603 4.877444 6.126521 4.954103 1.409269 20 H 5.415761 5.367822 4.558830 3.766078 2.268174 21 H 4.746783 3.866867 5.196794 2.820357 3.379165 22 O 3.740684 4.033804 6.713337 4.704922 3.403866 23 O 4.994276 6.212627 5.919830 5.671769 1.216855 16 17 18 19 20 16 C 0.000000 17 C 1.348789 0.000000 18 C 2.303742 1.497255 0.000000 19 O 2.356204 2.356204 1.409269 0.000000 20 H 1.090236 2.216321 3.379165 3.382879 0.000000 21 H 2.216321 1.090236 2.268174 3.382880 2.760598 22 O 3.504659 2.507064 1.216855 2.241655 4.564825 23 O 2.507064 3.504659 3.403866 2.241655 2.926239 21 22 23 21 H 0.000000 22 O 2.926240 0.000000 23 O 4.564825 4.446409 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): 1.1237198 0.6172219 0.5227120 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 443.0682231358 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000374 0.000000 0.000172 Rot= 1.000000 0.000000 -0.000050 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) = -0.923116289029E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-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 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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=8.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.74D-06 Max=2.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.39D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.77D-08 Max=6.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.13D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.82D-09 Max=2.19D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000297193 0.000002115 0.000132555 2 6 0.000297776 -0.000002066 0.000132946 3 6 0.000459525 0.000005105 0.000250464 4 6 0.000609680 -0.000003017 0.000352067 5 6 0.000609878 0.000002980 0.000352211 6 6 0.000459654 -0.000005131 0.000250540 7 1 0.000022597 -0.000000807 -0.000002321 8 1 0.000014427 0.000000477 0.000018967 9 1 0.000038115 0.000000340 0.000020431 10 1 0.000062734 0.000000890 0.000034478 11 1 0.000062791 -0.000000903 0.000034499 12 1 0.000038148 -0.000000342 0.000020454 13 1 0.000022717 0.000000861 -0.000002165 14 1 0.000014277 -0.000000555 0.000019010 15 6 -0.000350124 0.000002748 -0.000186097 16 6 -0.000588340 -0.000002245 -0.000352477 17 6 -0.000588294 0.000002246 -0.000352452 18 6 -0.000350068 -0.000002733 -0.000186070 19 8 -0.000261385 0.000000012 -0.000102624 20 1 -0.000064375 0.000002387 -0.000035590 21 1 -0.000064363 -0.000002385 -0.000035587 22 8 -0.000371229 -0.000002204 -0.000181598 23 8 -0.000371336 0.000002226 -0.000181642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609878 RMS 0.000223755 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 47 Maximum DWI gradient std dev = 0.003518919 at pt 95 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 12.94048 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-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 2.743251 0.760825 -0.397226 2 6 0 2.743313 -0.760970 -0.397121 3 6 0 1.960387 -1.409206 0.681400 4 6 0 1.284560 -0.724177 1.617070 5 6 0 1.284659 0.724188 1.617085 6 6 0 1.960521 1.409145 0.681388 7 1 0 3.804987 1.127179 -0.325334 8 1 0 2.348689 -1.128490 -1.385207 9 1 0 1.971083 -2.510512 0.673549 10 1 0 0.713931 -1.231283 2.410038 11 1 0 0.714149 1.231355 2.410100 12 1 0 1.971361 2.510450 0.673555 13 1 0 3.805061 -1.127234 -0.324910 14 1 0 2.348345 1.128184 -1.385261 15 6 0 -1.697283 -1.136342 -0.429897 16 6 0 -0.851318 -0.674376 -1.575634 17 6 0 -0.851301 0.674402 -1.575640 18 6 0 -1.697258 1.136398 -0.429909 19 8 0 -2.201575 0.000037 0.233688 20 1 0 -0.350777 -1.380321 -2.238742 21 1 0 -0.350741 1.380329 -2.238752 22 8 0 -2.014658 2.223247 0.015884 23 8 0 -2.014704 -2.223178 0.015909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521795 0.000000 3 C 2.546633 1.482022 0.000000 4 C 2.896618 2.487223 1.342194 0.000000 5 C 2.487223 2.896617 2.425589 1.448364 0.000000 6 C 1.482022 2.546633 2.818350 2.425589 1.342194 7 H 1.125464 2.167352 3.293829 3.681441 3.207406 8 H 2.168247 1.125661 2.121424 3.210842 3.684878 9 H 3.527669 2.191705 1.101386 2.133668 3.438709 10 H 3.995918 3.495673 2.138574 1.100714 2.185948 11 H 3.495673 3.995917 3.393239 2.185948 1.100714 12 H 2.191705 3.527668 3.919679 3.438709 2.133668 13 H 2.167357 1.125465 2.120139 3.207283 3.681241 14 H 1.125663 2.168253 3.295443 3.684680 3.210720 15 C 4.828938 4.456553 3.832491 3.640239 4.067392 16 C 4.045908 3.783882 3.679655 3.841590 4.088011 17 C 3.783772 4.046041 4.164281 4.087948 3.841653 18 C 4.456483 4.829053 4.592763 4.067321 3.640320 19 O 5.042633 5.042714 4.416825 3.819865 3.819949 20 H 4.189117 3.653568 3.724183 4.239356 4.687324 21 H 3.653463 4.189264 4.652967 4.687272 4.239403 22 O 4.994701 5.631555 5.425736 4.704885 3.961883 23 O 5.631437 4.994734 4.111785 3.961800 4.704947 6 7 8 9 10 6 C 0.000000 7 H 2.120153 0.000000 8 H 3.295614 2.886551 0.000000 9 H 3.919679 4.194493 2.508196 0.000000 10 H 3.393240 4.753865 4.133628 2.496448 0.000000 11 H 2.138574 4.128769 4.758670 4.312431 2.462638 12 H 1.101386 2.504676 4.197947 5.020962 4.312431 13 H 3.293657 2.254413 1.801458 2.504767 4.128662 14 H 2.121411 1.801459 2.256673 4.197753 4.758433 15 C 4.592819 5.950583 4.157230 4.069748 3.726687 16 C 4.164330 5.146846 3.237673 4.049219 4.318071 17 C 3.679723 4.842447 3.677855 4.813354 4.686919 18 C 3.832586 5.503246 4.734131 5.289074 4.414187 19 O 4.416907 6.136917 4.959767 4.889521 3.840941 20 H 4.652997 5.217190 2.842369 3.892275 4.771474 21 H 3.724243 4.582066 3.782807 5.386187 5.437398 22 O 4.111899 5.931785 5.677675 6.223113 5.011083 23 O 5.425776 6.723849 4.711758 4.049882 3.763131 11 12 13 14 15 11 H 0.000000 12 H 2.496448 0.000000 13 H 4.753626 4.194297 0.000000 14 H 4.133522 2.508287 2.886741 0.000000 15 C 4.414360 5.289201 5.503353 4.733698 0.000000 16 C 4.687064 4.813469 4.842649 3.677404 1.497259 17 C 4.318211 4.049367 5.147030 3.237266 2.303737 18 C 3.726868 4.069940 5.950678 4.156882 2.272740 19 O 3.841140 4.889688 6.136974 4.959383 1.409259 20 H 5.437522 5.386270 4.582335 3.782365 2.268154 21 H 4.771583 3.892412 5.217408 2.842022 3.379166 22 O 3.763311 4.050107 6.723912 4.711493 3.403863 23 O 5.011246 6.223218 5.931856 5.677244 1.216846 16 17 18 19 20 16 C 0.000000 17 C 1.348778 0.000000 18 C 2.303737 1.497259 0.000000 19 O 2.356199 2.356199 1.409260 0.000000 20 H 1.090234 2.216329 3.379166 3.382861 0.000000 21 H 2.216329 1.090234 2.268154 3.382861 2.760650 22 O 3.504641 2.507044 1.216846 2.241659 4.564815 23 O 2.507044 3.504641 3.403863 2.241659 2.926177 21 22 23 21 H 0.000000 22 O 2.926178 0.000000 23 O 4.564815 4.446425 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): 1.1220040 0.6124586 0.5196594 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 442.5555672301 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000385 0.000000 0.000174 Rot= 1.000000 0.000000 -0.000048 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) = -0.924497538163E-01 A.U. after 11 cycles NFock= 10 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 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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=8.70D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.78D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.73D-06 Max=2.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.38D-07 Max=4.32D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.73D-08 Max=6.86D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.12D-08 Max=1.10D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=2.19D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000288665 0.000001923 0.000127126 2 6 0.000289320 -0.000001863 0.000127566 3 6 0.000433816 0.000004720 0.000231966 4 6 0.000569653 -0.000002828 0.000322899 5 6 0.000569887 0.000002791 0.000323066 6 6 0.000433970 -0.000004746 0.000232057 7 1 0.000022038 -0.000000736 -0.000001299 8 1 0.000014908 0.000000407 0.000017707 9 1 0.000035930 0.000000311 0.000018888 10 1 0.000058231 0.000000815 0.000031434 11 1 0.000058297 -0.000000829 0.000031459 12 1 0.000035969 -0.000000314 0.000018915 13 1 0.000022174 0.000000796 -0.000001124 14 1 0.000014739 -0.000000496 0.000017756 15 6 -0.000331667 0.000002610 -0.000173031 16 6 -0.000550585 -0.000002137 -0.000324111 17 6 -0.000550534 0.000002135 -0.000324082 18 6 -0.000331608 -0.000002595 -0.000173006 19 8 -0.000253430 0.000000012 -0.000098775 20 1 -0.000060070 0.000002286 -0.000032521 21 1 -0.000060058 -0.000002285 -0.000032518 22 8 -0.000354763 -0.000002108 -0.000170161 23 8 -0.000354883 0.000002129 -0.000170211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569887 RMS 0.000210072 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 14 Maximum DWI gradient std dev = 0.003504972 at pt 71 Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 13.19932 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-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 2.749768 0.760822 -0.394415 2 6 0 2.749846 -0.760966 -0.394300 3 6 0 1.970027 -1.409194 0.686463 4 6 0 1.297058 -0.724172 1.624181 5 6 0 1.297163 0.724182 1.624200 6 6 0 1.970165 1.409132 0.686454 7 1 0 3.811722 1.127150 -0.325525 8 1 0 2.352563 -1.128534 -1.381274 9 1 0 1.980568 -2.510493 0.678469 10 1 0 0.728743 -1.231279 2.418789 11 1 0 0.728977 1.231350 2.418862 12 1 0 1.980857 2.510430 0.678484 13 1 0 3.811817 -1.127181 -0.325050 14 1 0 2.352164 1.128207 -1.381331 15 6 0 -1.704686 -1.136338 -0.433658 16 6 0 -0.863389 -0.674371 -1.582832 17 6 0 -0.863371 0.674397 -1.582837 18 6 0 -1.704659 1.136395 -0.433670 19 8 0 -2.205963 0.000038 0.232194 20 1 0 -0.365826 -1.380348 -2.248140 21 1 0 -0.365787 1.380355 -2.248149 22 8 0 -2.020613 2.223255 0.013096 23 8 0 -2.020660 -2.223186 0.013121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521788 0.000000 3 C 2.546617 1.482013 0.000000 4 C 2.896602 2.487209 1.342184 0.000000 5 C 2.487209 2.896601 2.425570 1.448354 0.000000 6 C 1.482014 2.546617 2.818326 2.425570 1.342184 7 H 1.125473 2.167324 3.293781 3.681341 3.207307 8 H 2.168254 1.125637 2.121471 3.210975 3.685011 9 H 3.527641 2.191681 1.101379 2.133659 3.438688 10 H 3.995888 3.495643 2.138549 1.100701 2.185933 11 H 3.495643 3.995887 3.393211 2.185933 1.100701 12 H 2.191681 3.527640 3.919647 3.438688 2.133659 13 H 2.167330 1.125474 2.120113 3.207169 3.681115 14 H 1.125639 2.168261 3.295482 3.684787 3.210838 15 C 4.841788 4.470493 3.851316 3.662656 4.087470 16 C 4.065343 3.804678 3.703770 3.867162 4.112054 17 C 3.804548 4.065492 4.185596 4.111984 3.867231 18 C 4.470404 4.841915 4.608474 4.087391 3.662743 19 O 5.052791 5.052887 4.430710 3.838394 3.838484 20 H 4.210442 3.678011 3.750858 4.265046 4.710584 21 H 3.677884 4.210603 4.674351 4.710523 4.265097 22 O 5.006127 5.641704 5.438135 4.721214 3.981270 23 O 5.641575 5.006177 4.128142 3.981182 4.721282 6 7 8 9 10 6 C 0.000000 7 H 2.120129 0.000000 8 H 3.295675 2.886496 0.000000 9 H 3.919647 4.194469 2.508134 0.000000 10 H 3.393212 4.753756 4.133743 2.496431 0.000000 11 H 2.138549 4.128660 4.758794 4.312405 2.462629 12 H 1.101379 2.504708 4.197956 5.020924 4.312406 13 H 3.293586 2.254331 1.801398 2.504810 4.128539 14 H 2.121456 1.801399 2.256741 4.197737 4.758527 15 C 4.608535 5.963709 4.166450 4.087325 3.750606 16 C 4.185650 5.165555 3.254111 4.070985 4.342580 17 C 3.703841 4.862336 3.692346 4.831668 4.709505 18 C 3.851414 5.517449 4.742248 5.302598 4.434394 19 O 4.430795 6.147680 4.965593 4.901935 3.861326 20 H 4.674387 5.237929 2.864351 3.917631 4.795887 21 H 3.750919 4.605668 3.799398 5.404551 5.458840 22 O 4.128257 5.944092 5.683610 6.233822 5.027934 23 O 5.438179 6.734694 4.718865 4.066332 3.785543 11 12 13 14 15 11 H 0.000000 12 H 2.496431 0.000000 13 H 4.753486 4.194248 0.000000 14 H 4.133623 2.508236 2.886710 0.000000 15 C 4.434584 5.302736 5.517580 4.741759 0.000000 16 C 4.709666 4.831795 4.862572 3.691838 1.497262 17 C 4.342737 4.071145 5.165762 3.253646 2.303732 18 C 3.750805 4.087529 5.963815 4.166046 2.272733 19 O 3.861544 4.902113 6.147750 4.965154 1.409251 20 H 5.458980 5.404646 4.605982 3.798904 2.268134 21 H 4.796009 3.917779 5.238170 2.863950 3.379167 22 O 3.785740 4.066567 6.734761 4.718552 3.403860 23 O 5.028113 6.233937 5.944189 5.683126 1.216836 16 17 18 19 20 16 C 0.000000 17 C 1.348767 0.000000 18 C 2.303732 1.497262 0.000000 19 O 2.356194 2.356194 1.409251 0.000000 20 H 1.090233 2.216338 3.379167 3.382843 0.000000 21 H 2.216338 1.090233 2.268134 3.382843 2.760703 22 O 3.504624 2.507025 1.216836 2.241663 4.564806 23 O 2.507024 3.504624 3.403860 2.241663 2.926116 21 22 23 21 H 0.000000 22 O 2.926117 0.000000 23 O 4.564806 4.446441 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): 1.1203726 0.6077143 0.5165865 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 442.0447629967 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000397 0.000000 0.000176 Rot= 1.000000 0.000000 -0.000045 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) = -0.925792573136E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-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 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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=8.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.72D-06 Max=2.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.37D-07 Max=4.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.69D-08 Max=6.85D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.12D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=2.19D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000281060 0.000001716 0.000122188 2 6 0.000281801 -0.000001647 0.000122685 3 6 0.000409474 0.000004286 0.000214448 4 6 0.000531001 -0.000002590 0.000295006 5 6 0.000531272 0.000002553 0.000295201 6 6 0.000409658 -0.000004311 0.000214556 7 1 0.000021591 -0.000000658 -0.000000288 8 1 0.000015409 0.000000335 0.000016478 9 1 0.000033873 0.000000280 0.000017438 10 1 0.000053845 0.000000731 0.000028543 11 1 0.000053920 -0.000000747 0.000028571 12 1 0.000033919 -0.000000281 0.000017470 13 1 0.000021745 0.000000727 -0.000000087 14 1 0.000015216 -0.000000435 0.000016534 15 6 -0.000314126 0.000002463 -0.000160633 16 6 -0.000515319 -0.000002038 -0.000297819 17 6 -0.000515266 0.000002033 -0.000297791 18 6 -0.000314059 -0.000002450 -0.000160604 19 8 -0.000245450 0.000000012 -0.000094617 20 1 -0.000056059 0.000002193 -0.000029691 21 1 -0.000056045 -0.000002191 -0.000029687 22 8 -0.000338664 -0.000002038 -0.000158926 23 8 -0.000338797 0.000002060 -0.000158977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531272 RMS 0.000197127 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 19 Maximum DWI gradient std dev = 0.003467827 at pt 95 Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 13.45815 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-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 2.756543 0.760819 -0.391529 2 6 0 2.756641 -0.760963 -0.391400 3 6 0 1.979735 -1.409182 0.691451 4 6 0 1.309476 -0.724168 1.631100 5 6 0 1.309588 0.724177 1.631124 6 6 0 1.979877 1.409120 0.691446 7 1 0 3.818694 1.127122 -0.325445 8 1 0 2.356892 -1.128582 -1.377331 9 1 0 1.990112 -2.510475 0.683311 10 1 0 0.743341 -1.231276 2.427243 11 1 0 0.743595 1.231345 2.427331 12 1 0 1.990414 2.510412 0.683337 13 1 0 3.818816 -1.127126 -0.324909 14 1 0 2.356425 1.128229 -1.377390 15 6 0 -1.712167 -1.136334 -0.437379 16 6 0 -0.875444 -0.674366 -1.589892 17 6 0 -0.875424 0.674392 -1.589896 18 6 0 -1.712138 1.136392 -0.437390 19 8 0 -2.210494 0.000038 0.230672 20 1 0 -0.380804 -1.380374 -2.257340 21 1 0 -0.380762 1.380381 -2.257348 22 8 0 -2.026675 2.223263 0.010323 23 8 0 -2.026724 -2.223194 0.010347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521781 0.000000 3 C 2.546602 1.482005 0.000000 4 C 2.896586 2.487196 1.342174 0.000000 5 C 2.487196 2.896585 2.425552 1.448345 0.000000 6 C 1.482005 2.546601 2.818302 2.425552 1.342174 7 H 1.125482 2.167295 3.293734 3.681237 3.207201 8 H 2.168262 1.125612 2.121520 3.211119 3.685154 9 H 3.527614 2.191658 1.101372 2.133650 3.438668 10 H 3.995860 3.495615 2.138526 1.100687 2.185918 11 H 3.495615 3.995859 3.393185 2.185918 1.100687 12 H 2.191658 3.527613 3.919617 3.438668 2.133650 13 H 2.167302 1.125484 2.120085 3.207044 3.680980 14 H 1.125615 2.168270 3.295521 3.684900 3.210963 15 C 4.854962 4.484781 3.870251 3.684944 4.107458 16 C 4.084992 3.825692 3.727805 3.892447 4.135847 17 C 3.825538 4.085160 4.206871 4.135767 3.892522 18 C 4.484671 4.855106 4.624301 4.107370 3.685037 19 O 5.063336 5.063449 4.444799 3.856923 3.857022 20 H 4.231892 3.702562 3.777347 4.290410 4.733573 21 H 3.702407 4.232069 4.695639 4.733503 4.290466 22 O 5.017908 5.652175 5.450680 4.737527 4.000613 23 O 5.652034 5.017978 4.144664 4.000519 4.737604 6 7 8 9 10 6 C 0.000000 7 H 2.120103 0.000000 8 H 3.295741 2.886438 0.000000 9 H 3.919617 4.194450 2.508067 0.000000 10 H 3.393185 4.753643 4.133870 2.496415 0.000000 11 H 2.138526 4.128543 4.758932 4.312381 2.462622 12 H 1.101372 2.504743 4.197967 5.020887 4.312381 13 H 3.293512 2.254248 1.801337 2.504859 4.128406 14 H 2.121502 1.801339 2.256811 4.197719 4.758628 15 C 4.624367 5.977138 4.176219 4.105006 3.774201 16 C 4.206932 5.184507 3.271007 4.092695 4.366690 17 C 3.727881 4.882473 3.707259 4.849963 4.731741 18 C 3.870353 5.531973 4.750853 5.316226 4.454363 19 O 4.444888 6.158789 4.971968 4.914533 3.881520 20 H 4.695683 5.258853 2.886658 3.942816 4.819881 21 H 3.777410 4.629451 3.816290 5.422847 5.479941 22 O 4.144781 5.956727 5.690000 6.244658 5.044634 23 O 5.450730 6.745834 4.726513 4.082938 3.807696 11 12 13 14 15 11 H 0.000000 12 H 2.496415 0.000000 13 H 4.753335 4.194198 0.000000 14 H 4.133734 2.508184 2.886682 0.000000 15 C 4.454575 5.316377 5.532134 4.750295 0.000000 16 C 4.731923 4.850105 4.882750 3.706681 1.497266 17 C 4.366867 4.092870 5.184742 3.270470 2.303728 18 C 3.774422 4.105223 5.977259 4.175748 2.272726 19 O 3.881761 4.914724 6.158875 4.971461 1.409242 20 H 5.480100 5.422958 4.629820 3.815734 2.268114 21 H 4.820021 3.942977 5.259122 2.886190 3.379169 22 O 3.807915 4.083186 6.745906 4.726141 3.403857 23 O 5.044831 6.244785 5.956853 5.689451 1.216828 16 17 18 19 20 16 C 0.000000 17 C 1.348758 0.000000 18 C 2.303728 1.497266 0.000000 19 O 2.356190 2.356190 1.409242 0.000000 20 H 1.090231 2.216347 3.379169 3.382825 0.000000 21 H 2.216347 1.090231 2.268114 3.382825 2.760755 22 O 3.504607 2.507006 1.216828 2.241667 4.564799 23 O 2.507006 3.504607 3.403858 2.241668 2.926056 21 22 23 21 H 0.000000 22 O 2.926057 0.000000 23 O 4.564798 4.446457 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): 1.1188272 0.6029890 0.5134934 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 441.5357781275 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000409 0.000000 0.000177 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.927006284472E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-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 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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=8.80D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.72D-06 Max=2.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.36D-07 Max=4.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.64D-08 Max=6.83D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.12D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.80D-09 Max=2.19D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274276 0.000001495 0.000117695 2 6 0.000275122 -0.000001416 0.000118263 3 6 0.000386456 0.000003809 0.000197897 4 6 0.000493804 -0.000002322 0.000268440 5 6 0.000494114 0.000002286 0.000268664 6 6 0.000386678 -0.000003835 0.000198029 7 1 0.000021243 -0.000000575 0.000000708 8 1 0.000015921 0.000000261 0.000015282 9 1 0.000031938 0.000000245 0.000016077 10 1 0.000049588 0.000000641 0.000025808 11 1 0.000049677 -0.000000659 0.000025841 12 1 0.000031992 -0.000000246 0.000016114 13 1 0.000021419 0.000000653 0.000000936 14 1 0.000015701 -0.000000375 0.000015347 15 6 -0.000297478 0.000002319 -0.000148891 16 6 -0.000482459 -0.000001949 -0.000273513 17 6 -0.000482397 0.000001940 -0.000273479 18 6 -0.000297405 -0.000002307 -0.000148861 19 8 -0.000237433 0.000000012 -0.000090195 20 1 -0.000052331 0.000002106 -0.000027087 21 1 -0.000052317 -0.000002104 -0.000027084 22 8 -0.000322979 -0.000001988 -0.000147967 23 8 -0.000323128 0.000002010 -0.000148023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494114 RMS 0.000184915 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 12 Maximum DWI gradient std dev = 0.003409268 at pt 95 Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 13.71698 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-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 2.763604 0.760816 -0.388556 2 6 0 2.763725 -0.760959 -0.388412 3 6 0 1.989513 -1.409171 0.696361 4 6 0 1.321788 -0.724164 1.637803 5 6 0 1.321909 0.724172 1.637834 6 6 0 1.989660 1.409109 0.696360 7 1 0 3.825930 1.127096 -0.325063 8 1 0 2.361723 -1.128633 -1.373377 9 1 0 1.999717 -2.510457 0.688070 10 1 0 0.757679 -1.231274 2.435365 11 1 0 0.757958 1.231341 2.435471 12 1 0 2.000038 2.510394 0.688110 13 1 0 3.826084 -1.127068 -0.324452 14 1 0 2.361173 1.128249 -1.373439 15 6 0 -1.719727 -1.136331 -0.441056 16 6 0 -0.887490 -0.674362 -1.596815 17 6 0 -0.887468 0.674387 -1.596818 18 6 0 -1.719697 1.136389 -0.441065 19 8 0 -2.215166 0.000038 0.229129 20 1 0 -0.395721 -1.380400 -2.266347 21 1 0 -0.395675 1.380407 -2.266353 22 8 0 -2.032842 2.223270 0.007573 23 8 0 -2.032895 -2.223201 0.007596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521775 0.000000 3 C 2.546586 1.481997 0.000000 4 C 2.896572 2.487184 1.342164 0.000000 5 C 2.487184 2.896571 2.425535 1.448335 0.000000 6 C 1.481997 2.546586 2.818279 2.425535 1.342164 7 H 1.125491 2.167267 3.293688 3.681132 3.207091 8 H 2.168270 1.125587 2.121569 3.211272 3.685308 9 H 3.527588 2.191635 1.101365 2.133641 3.438648 10 H 3.995833 3.495587 2.138504 1.100675 2.185904 11 H 3.495588 3.995832 3.393160 2.185904 1.100675 12 H 2.191635 3.527586 3.919587 3.438648 2.133641 13 H 2.167275 1.125493 2.120055 3.206911 3.680836 14 H 1.125590 2.168279 3.295558 3.685015 3.211093 15 C 4.868488 4.499446 3.889295 3.707068 4.127324 16 C 4.104888 3.846960 3.751765 3.917416 4.159362 17 C 3.846777 4.105079 4.228109 4.159271 3.917500 18 C 4.499311 4.868652 4.640242 4.127225 3.707170 19 O 5.074294 5.074429 4.459091 3.875420 3.875528 20 H 4.253498 3.727258 3.803657 4.315423 4.756271 21 H 3.727071 4.253694 4.716835 4.756189 4.315485 22 O 5.030068 5.662993 5.463369 4.753795 4.019876 23 O 5.662834 5.030163 4.161347 4.019775 4.753882 6 7 8 9 10 6 C 0.000000 7 H 2.120076 0.000000 8 H 3.295812 2.886378 0.000000 9 H 3.919588 4.194435 2.507998 0.000000 10 H 3.393160 4.753529 4.134007 2.496399 0.000000 11 H 2.138503 4.128421 4.759082 4.312358 2.462615 12 H 1.101365 2.504778 4.197983 5.020851 4.312358 13 H 3.293433 2.254164 1.801277 2.504912 4.128263 14 H 2.121550 1.801279 2.256882 4.197697 4.758732 15 C 4.640316 5.990899 4.186588 4.122792 3.797414 16 C 4.228178 5.203741 3.288415 4.114354 4.390354 17 C 3.751846 4.902900 3.722641 4.868243 4.753584 18 C 3.889401 5.546847 4.759991 5.329960 4.474044 19 O 4.459187 6.170269 4.978939 4.927317 3.901463 20 H 4.716889 5.280006 2.909344 3.967838 4.843415 21 H 3.803724 4.653463 3.833527 5.441079 5.500659 22 O 4.161468 5.969711 5.696884 6.255621 5.061132 23 O 5.463426 6.757291 4.734748 4.099698 3.829528 11 12 13 14 15 11 H 0.000000 12 H 2.496399 0.000000 13 H 4.753174 4.194145 0.000000 14 H 4.133850 2.508132 2.886658 0.000000 15 C 4.474282 5.330128 5.547045 4.759350 0.000000 16 C 4.753791 4.868405 4.903227 3.721977 1.497269 17 C 4.390555 4.114548 5.204012 3.287790 2.303724 18 C 3.797664 4.123027 5.991037 4.186035 2.272720 19 O 3.901732 4.927524 6.170375 4.978349 1.409234 20 H 5.500842 5.441209 4.653899 3.832894 2.268094 21 H 4.843576 3.968017 5.280309 2.908795 3.379170 22 O 3.829775 4.099962 6.757368 4.734304 3.403855 23 O 5.061353 6.255763 5.969875 5.696254 1.216819 16 17 18 19 20 16 C 0.000000 17 C 1.348749 0.000000 18 C 2.303723 1.497269 0.000000 19 O 2.356185 2.356185 1.409235 0.000000 20 H 1.090230 2.216357 3.379170 3.382808 0.000000 21 H 2.216356 1.090230 2.268095 3.382808 2.760807 22 O 3.504592 2.506989 1.216819 2.241671 4.564792 23 O 2.506988 3.504592 3.403856 2.241672 2.925999 21 22 23 21 H 0.000000 22 O 2.926000 0.000000 23 O 4.564791 4.446471 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): 1.1173693 0.5982829 0.5103806 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 441.0286159979 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000421 0.000000 0.000178 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) = -0.928143516718E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-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 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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=8.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.82D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.60D-08 Max=6.81D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.11D-08 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.79D-09 Max=2.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000268216 0.000001267 0.000113608 2 6 0.000269185 -0.000001176 0.000114255 3 6 0.000364717 0.000003300 0.000182294 4 6 0.000458121 -0.000002013 0.000243229 5 6 0.000458486 0.000001976 0.000243493 6 6 0.000364985 -0.000003326 0.000182452 7 1 0.000020981 -0.000000487 0.000001677 8 1 0.000016437 0.000000185 0.000014124 9 1 0.000030121 0.000000207 0.000014802 10 1 0.000045477 0.000000545 0.000023231 11 1 0.000045579 -0.000000565 0.000023270 12 1 0.000030184 -0.000000208 0.000014846 13 1 0.000021181 0.000000578 0.000001941 14 1 0.000016184 -0.000000316 0.000014196 15 6 -0.000281693 0.000002166 -0.000137798 16 6 -0.000451907 -0.000001869 -0.000251086 17 6 -0.000451841 0.000001856 -0.000251052 18 6 -0.000281609 -0.000002154 -0.000137764 19 8 -0.000229385 0.000000012 -0.000085573 20 1 -0.000048877 0.000002025 -0.000024699 21 1 -0.000048862 -0.000002023 -0.000024695 22 8 -0.000307758 -0.000001959 -0.000137346 23 8 -0.000307923 0.000001980 -0.000137406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458486 RMS 0.000173427 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 16 Maximum DWI gradient std dev = 0.003332378 at pt 95 Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 13.97581 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-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 2.770976 0.760813 -0.385487 2 6 0 2.771126 -0.760956 -0.385324 3 6 0 1.999360 -1.409160 0.701183 4 6 0 1.333969 -0.724160 1.644269 5 6 0 1.334100 0.724167 1.644309 6 6 0 1.999515 1.409097 0.701189 7 1 0 3.833456 1.127075 -0.324347 8 1 0 2.367107 -1.128687 -1.369413 9 1 0 2.009388 -2.510440 0.692743 10 1 0 0.771711 -1.231272 2.443120 11 1 0 0.772021 1.231337 2.443247 12 1 0 2.009731 2.510376 0.692800 13 1 0 3.833651 -1.127006 -0.323644 14 1 0 2.366455 1.128266 -1.369478 15 6 0 -1.727368 -1.136328 -0.444683 16 6 0 -0.899533 -0.674358 -1.603602 17 6 0 -0.899510 0.674383 -1.603605 18 6 0 -1.727336 1.136386 -0.444691 19 8 0 -2.219979 0.000038 0.227573 20 1 0 -0.410588 -1.380426 -2.275165 21 1 0 -0.410536 1.380432 -2.275168 22 8 0 -2.039112 2.223277 0.004854 23 8 0 -2.039169 -2.223208 0.004876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521769 0.000000 3 C 2.546572 1.481988 0.000000 4 C 2.896558 2.487172 1.342156 0.000000 5 C 2.487173 2.896557 2.425518 1.448326 0.000000 6 C 1.481989 2.546571 2.818257 2.425518 1.342156 7 H 1.125500 2.167238 3.293646 3.681027 3.206980 8 H 2.168279 1.125562 2.121620 3.211433 3.685470 9 H 3.527562 2.191613 1.101358 2.133633 3.438629 10 H 3.995808 3.495562 2.138483 1.100662 2.185891 11 H 3.495562 3.995806 3.393136 2.185891 1.100662 12 H 2.191613 3.527561 3.919559 3.438629 2.133633 13 H 2.167248 1.125502 2.120024 3.206770 3.680683 14 H 1.125565 2.168289 3.295592 3.685130 3.211225 15 C 4.882392 4.514519 3.908446 3.728993 4.147037 16 C 4.125065 3.868519 3.775653 3.942040 4.182572 17 C 3.868300 4.125285 4.249311 4.182468 3.942135 18 C 4.514351 4.882580 4.656296 4.146923 3.729106 19 O 5.085691 5.085851 4.473586 3.893846 3.893967 20 H 4.275294 3.752139 3.829795 4.340061 4.778653 21 H 3.751912 4.275515 4.737942 4.778556 4.340131 22 O 5.042630 5.674177 5.476197 4.769984 4.039023 23 O 5.673999 5.042755 4.178186 4.038912 4.770084 6 7 8 9 10 6 C 0.000000 7 H 2.120048 0.000000 8 H 3.295887 2.886313 0.000000 9 H 3.919559 4.194426 2.507926 0.000000 10 H 3.393136 4.753415 4.134153 2.496384 0.000000 11 H 2.138482 4.128297 4.759243 4.312336 2.462609 12 H 1.101358 2.504812 4.198003 5.020816 4.312336 13 H 3.293350 2.254081 1.801218 2.504968 4.128114 14 H 2.121597 1.801220 2.256954 4.197670 4.758837 15 C 4.656380 6.005018 4.197608 4.140685 3.820185 16 C 4.249392 5.223298 3.306388 4.135967 4.413521 17 C 3.775742 4.923657 3.738542 4.886512 4.774985 18 C 3.908558 5.562102 4.769710 5.343801 4.493383 19 O 4.473688 6.182144 4.986556 4.940286 3.921095 20 H 4.738008 5.301430 2.932464 3.992705 4.866445 21 H 3.829866 4.677752 3.851152 5.459251 5.520955 22 O 4.178311 5.983067 5.704301 6.266708 5.077379 23 O 5.476263 6.769085 4.743618 4.116610 3.850976 11 12 13 14 15 11 H 0.000000 12 H 2.496384 0.000000 13 H 4.753003 4.194090 0.000000 14 H 4.133971 2.508081 2.886639 0.000000 15 C 4.493653 5.343990 5.562344 4.768965 0.000000 16 C 4.775223 4.886697 4.924044 3.737773 1.497272 17 C 4.413754 4.136185 5.223611 3.305654 2.303720 18 C 3.820469 4.140942 6.005178 4.196953 2.272714 19 O 3.921399 4.940514 6.182273 4.985864 1.409227 20 H 5.521167 5.459405 4.678271 3.850425 2.268075 21 H 4.866633 3.992907 5.301775 2.931815 3.379172 22 O 3.851256 4.116895 6.769169 4.743086 3.403853 23 O 5.077629 6.266869 5.983276 5.703573 1.216811 16 17 18 19 20 16 C 0.000000 17 C 1.348741 0.000000 18 C 2.303720 1.497272 0.000000 19 O 2.356181 2.356181 1.409227 0.000000 20 H 1.090228 2.216367 3.379172 3.382791 0.000000 21 H 2.216366 1.090228 2.268075 3.382792 2.760858 22 O 3.504578 2.506972 1.216811 2.241675 4.564785 23 O 2.506972 3.504578 3.403854 2.241675 2.925943 21 22 23 21 H 0.000000 22 O 2.925945 0.000000 23 O 4.564785 4.446485 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): 1.1160008 0.5935968 0.5072491 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 440.5233221476 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000434 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.929209041929E-01 A.U. after 11 cycles NFock= 10 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 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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=8.88D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.70D-06 Max=2.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.33D-07 Max=4.28D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.56D-08 Max=6.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.11D-08 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.79D-09 Max=2.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000262779 0.000001037 0.000109880 2 6 0.000263901 -0.000000932 0.000110631 3 6 0.000344219 0.000002768 0.000167619 4 6 0.000424009 -0.000001693 0.000219392 5 6 0.000424444 0.000001656 0.000219705 6 6 0.000344536 -0.000002796 0.000167811 7 1 0.000020784 -0.000000398 0.000002615 8 1 0.000016951 0.000000109 0.000013009 9 1 0.000028409 0.000000169 0.000013607 10 1 0.000041520 0.000000447 0.000020808 11 1 0.000041639 -0.000000469 0.000020854 12 1 0.000028487 -0.000000170 0.000013660 13 1 0.000021012 0.000000504 0.000002920 14 1 0.000016657 -0.000000259 0.000013090 15 6 -0.000266757 0.000002026 -0.000127348 16 6 -0.000423556 -0.000001797 -0.000230443 17 6 -0.000423483 0.000001780 -0.000230406 18 6 -0.000266664 -0.000002016 -0.000127311 19 8 -0.000221295 0.000000013 -0.000080789 20 1 -0.000045681 0.000001951 -0.000022509 21 1 -0.000045663 -0.000001949 -0.000022506 22 8 -0.000293030 -0.000001940 -0.000127111 23 8 -0.000293217 0.000001960 -0.000127177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424444 RMS 0.000162652 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 20 Maximum DWI gradient std dev = 0.003246502 at pt 95 Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 14.23464 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-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 2.778686 0.760811 -0.382314 2 6 0 2.778872 -0.760952 -0.382127 3 6 0 2.009277 -1.409149 0.705913 4 6 0 1.345989 -0.724156 1.650474 5 6 0 1.346134 0.724162 1.650523 6 6 0 2.009441 1.409086 0.705927 7 1 0 3.841298 1.127059 -0.323267 8 1 0 2.373094 -1.128746 -1.365439 9 1 0 2.019125 -2.510424 0.697323 10 1 0 0.785388 -1.231270 2.450470 11 1 0 0.785736 1.231333 2.450625 12 1 0 2.019496 2.510359 0.697402 13 1 0 3.841542 -1.126939 -0.322447 14 1 0 2.372314 1.128278 -1.365509 15 6 0 -1.735090 -1.136326 -0.448255 16 6 0 -0.911581 -0.674354 -1.610255 17 6 0 -0.911555 0.674379 -1.610257 18 6 0 -1.735055 1.136384 -0.448262 19 8 0 -2.224929 0.000039 0.226013 20 1 0 -0.425412 -1.380452 -2.283799 21 1 0 -0.425355 1.380456 -2.283799 22 8 0 -2.045482 2.223284 0.002175 23 8 0 -2.045543 -2.223214 0.002194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521763 0.000000 3 C 2.546557 1.481981 0.000000 4 C 2.896545 2.487161 1.342148 0.000000 5 C 2.487162 2.896544 2.425502 1.448318 0.000000 6 C 1.481981 2.546557 2.818236 2.425503 1.342148 7 H 1.125509 2.167210 3.293609 3.680926 3.206870 8 H 2.168286 1.125536 2.121671 3.211599 3.685640 9 H 3.527538 2.191593 1.101352 2.133626 3.438611 10 H 3.995783 3.495537 2.138463 1.100650 2.185878 11 H 3.495537 3.995781 3.393113 2.185878 1.100650 12 H 2.191593 3.527536 3.919531 3.438612 2.133626 13 H 2.167221 1.125512 2.119991 3.206624 3.680522 14 H 1.125540 2.168299 3.295622 3.685242 3.211355 15 C 4.896698 4.530025 3.927699 3.750679 4.166561 16 C 4.145552 3.890403 3.799470 3.966290 4.205449 17 C 3.890140 4.145808 4.270479 4.205327 3.966400 18 C 4.529819 4.896916 4.672459 4.166430 3.750807 19 O 5.097548 5.097741 4.488275 3.912161 3.912298 20 H 4.297312 3.777243 3.855763 4.364297 4.800694 21 H 3.776967 4.297564 4.758961 4.800579 4.364377 22 O 5.055616 5.685748 5.489161 4.786060 4.058014 23 O 5.685545 5.055777 4.195174 4.057892 4.786176 6 7 8 9 10 6 C 0.000000 7 H 2.120019 0.000000 8 H 3.295967 2.886244 0.000000 9 H 3.919532 4.194424 2.507851 0.000000 10 H 3.393113 4.753306 4.134305 2.496370 0.000000 11 H 2.138462 4.128172 4.759414 4.312314 2.462603 12 H 1.101352 2.504845 4.198028 5.020783 4.312315 13 H 3.293262 2.253998 1.801160 2.505028 4.127957 14 H 2.121644 1.801162 2.257025 4.197638 4.758938 15 C 4.672555 6.019521 4.209330 4.158681 3.842451 16 C 4.270573 5.243213 3.324980 4.157536 4.436141 17 C 3.799568 4.944783 3.755012 4.904771 4.795895 18 C 3.927819 5.577761 4.780053 5.357745 4.512323 19 O 4.488387 6.194432 4.994866 4.953438 3.940347 20 H 4.759043 5.323167 2.956074 4.017423 4.888925 21 H 3.855841 4.702364 3.869211 5.477364 5.540786 22 O 4.195305 5.996816 5.712292 6.277917 5.093321 23 O 5.489238 6.781235 4.753170 4.133669 3.871972 11 12 13 14 15 11 H 0.000000 12 H 2.496370 0.000000 13 H 4.752823 4.194030 0.000000 14 H 4.134093 2.508033 2.886626 0.000000 15 C 4.512635 5.357962 5.578059 4.779180 0.000000 16 C 4.796173 4.904987 4.945246 3.754111 1.497275 17 C 4.436412 4.157785 5.243580 3.324113 2.303717 18 C 3.842778 4.158967 6.019708 4.208549 2.272709 19 O 3.940696 4.953691 6.194591 4.994048 1.409221 20 H 5.541035 5.477549 4.702984 3.868366 2.268056 21 H 4.889146 4.017653 5.323565 2.955301 3.379175 22 O 3.872295 4.133981 6.781329 4.752528 3.403852 23 O 5.093608 6.278102 5.997081 5.711442 1.216803 16 17 18 19 20 16 C 0.000000 17 C 1.348733 0.000000 18 C 2.303717 1.497275 0.000000 19 O 2.356177 2.356177 1.409221 0.000000 20 H 1.090227 2.216377 3.379175 3.382776 0.000000 21 H 2.216376 1.090227 2.268057 3.382776 2.760909 22 O 3.504564 2.506957 1.216803 2.241679 4.564780 23 O 2.506956 3.504564 3.403852 2.241679 2.925891 21 22 23 21 H 0.000000 22 O 2.925892 0.000000 23 O 4.564780 4.446498 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): 1.1147229 0.5889318 0.5041000 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 440.0199916313 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000447 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.930207533025E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-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 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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=8.92D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.69D-06 Max=2.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.32D-07 Max=4.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.52D-08 Max=6.77D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.11D-08 Max=1.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.78D-09 Max=2.17D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000257861 0.000000811 0.000106474 2 6 0.000259166 -0.000000694 0.000107349 3 6 0.000324902 0.000002233 0.000153848 4 6 0.000391508 -0.000001361 0.000196926 5 6 0.000392022 0.000001323 0.000197296 6 6 0.000325284 -0.000002261 0.000154082 7 1 0.000020634 -0.000000308 0.000003514 8 1 0.000017460 0.000000033 0.000011945 9 1 0.000026806 0.000000131 0.000012492 10 1 0.000037733 0.000000347 0.000018535 11 1 0.000037873 -0.000000372 0.000018590 12 1 0.000026898 -0.000000131 0.000012555 13 1 0.000020894 0.000000433 0.000003871 14 1 0.000017114 -0.000000207 0.000012035 15 6 -0.000252637 0.000001892 -0.000117523 16 6 -0.000397290 -0.000001732 -0.000211475 17 6 -0.000397208 0.000001710 -0.000211433 18 6 -0.000252534 -0.000001882 -0.000117485 19 8 -0.000213187 0.000000012 -0.000075911 20 1 -0.000042729 0.000001883 -0.000020505 21 1 -0.000042709 -0.000001882 -0.000020502 22 8 -0.000278824 -0.000001932 -0.000117302 23 8 -0.000279036 0.000001951 -0.000117376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397290 RMS 0.000152571 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 20 Maximum DWI gradient std dev = 0.003163880 at pt 95 Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 14.49346 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-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 2.786756 0.760808 -0.379027 2 6 0 2.786987 -0.760949 -0.378810 3 6 0 2.019260 -1.409139 0.710543 4 6 0 1.357821 -0.724153 1.656393 5 6 0 1.357984 0.724157 1.656456 6 6 0 2.019436 1.409076 0.710566 7 1 0 3.849480 1.127049 -0.321790 8 1 0 2.379732 -1.128811 -1.361457 9 1 0 2.028927 -2.510408 0.701805 10 1 0 0.798658 -1.231269 2.457378 11 1 0 0.799055 1.231329 2.457568 12 1 0 2.029334 2.510343 0.701911 13 1 0 3.849785 -1.126867 -0.320826 14 1 0 2.378794 1.128283 -1.361531 15 6 0 -1.742892 -1.136323 -0.451767 16 6 0 -0.923638 -0.674351 -1.616775 17 6 0 -0.923609 0.674375 -1.616775 18 6 0 -1.742853 1.136382 -0.451773 19 8 0 -2.230012 0.000039 0.224458 20 1 0 -0.440202 -1.380478 -2.292252 21 1 0 -0.440139 1.380480 -2.292249 22 8 0 -2.051945 2.223290 -0.000458 23 8 0 -2.052012 -2.223219 -0.000440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521757 0.000000 3 C 2.546543 1.481973 0.000000 4 C 2.896533 2.487151 1.342140 0.000000 5 C 2.487152 2.896531 2.425487 1.448310 0.000000 6 C 1.481973 2.546543 2.818215 2.425488 1.342140 7 H 1.125517 2.167182 3.293579 3.680832 3.206763 8 H 2.168294 1.125511 2.121723 3.211771 3.685818 9 H 3.527514 2.191573 1.101346 2.133619 3.438594 10 H 3.995760 3.495514 2.138444 1.100639 2.185866 11 H 3.495514 3.995758 3.393091 2.185866 1.100639 12 H 2.191573 3.527513 3.919505 3.438594 2.133618 13 H 2.167195 1.125521 2.119958 3.206471 3.680354 14 H 1.125516 2.168308 3.295644 3.685346 3.211482 15 C 4.911427 4.545991 3.947047 3.772088 4.185859 16 C 4.166381 3.912645 3.823214 3.990133 4.227961 17 C 3.912327 4.166682 4.291610 4.227817 3.990261 18 C 4.545735 4.911684 4.688725 4.185706 3.772234 19 O 5.109886 5.110119 4.503151 3.930323 3.930481 20 H 4.319583 3.802608 3.881565 4.388103 4.822369 21 H 3.802271 4.319873 4.779892 4.822231 4.388197 22 O 5.069044 5.697727 5.502252 4.801988 4.076810 23 O 5.697493 5.069251 4.212300 4.076672 4.802124 6 7 8 9 10 6 C 0.000000 7 H 2.119990 0.000000 8 H 3.296052 2.886169 0.000000 9 H 3.919505 4.194431 2.507773 0.000000 10 H 3.393092 4.753204 4.134464 2.496357 0.000000 11 H 2.138443 4.128050 4.759596 4.312294 2.462597 12 H 1.101346 2.504875 4.198060 5.020751 4.312295 13 H 3.293168 2.253916 1.801103 2.505092 4.127795 14 H 2.121691 1.801105 2.257094 4.197599 4.759032 15 C 4.688836 6.034432 4.221803 4.176775 3.864145 16 C 4.291721 5.263524 3.344244 4.179061 4.458159 17 C 3.823325 4.966314 3.772099 4.923020 4.816265 18 C 3.947178 5.593851 4.791067 5.371791 4.530807 19 O 4.503276 6.207154 5.003915 4.966766 3.959154 20 H 4.779994 5.345258 2.980225 4.041994 4.910807 21 H 3.881652 4.727342 3.887748 5.495421 5.560109 22 O 4.212439 6.010975 5.720897 6.289244 5.108901 23 O 5.502343 6.793759 4.763449 4.150865 3.892448 11 12 13 14 15 11 H 0.000000 12 H 2.496356 0.000000 13 H 4.752632 4.193964 0.000000 14 H 4.134213 2.507989 2.886621 0.000000 15 C 4.531170 5.372042 5.594217 4.790033 0.000000 16 C 4.816592 4.923274 4.966872 3.771034 1.497277 17 C 4.458480 4.179349 5.263957 3.343210 2.303714 18 C 3.864528 4.177098 6.034653 4.220865 2.272705 19 O 3.959559 4.967053 6.207349 5.002938 1.409214 20 H 5.560403 5.495644 4.728089 3.886755 2.268038 21 H 4.911070 4.042262 5.345722 2.979299 3.379178 22 O 3.892825 4.151212 6.793865 4.762669 3.403850 23 O 5.109235 6.289459 6.011309 5.719893 1.216796 16 17 18 19 20 16 C 0.000000 17 C 1.348726 0.000000 18 C 2.303714 1.497277 0.000000 19 O 2.356173 2.356173 1.409215 0.000000 20 H 1.090226 2.216387 3.379178 3.382761 0.000000 21 H 2.216386 1.090226 2.268039 3.382761 2.760958 22 O 3.504552 2.506942 1.216796 2.241682 4.564775 23 O 2.506942 3.504552 3.403851 2.241682 2.925841 21 22 23 21 H 0.000000 22 O 2.925842 0.000000 23 O 4.564775 4.446509 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): 1.1135372 0.5842896 0.5009350 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 439.5187736702 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000461 0.000000 0.000180 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) = -0.931143537416E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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 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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=8.95D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.69D-06 Max=2.44D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.30D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.49D-08 Max=6.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.10D-08 Max=1.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=2.16D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000253359 0.000000596 0.000103351 2 6 0.000254893 -0.000000466 0.000104380 3 6 0.000306718 0.000001711 0.000140957 4 6 0.000360648 -0.000001031 0.000175818 5 6 0.000361260 0.000000990 0.000176260 6 6 0.000307179 -0.000001738 0.000141246 7 1 0.000020511 -0.000000219 0.000004367 8 1 0.000017956 -0.000000040 0.000010946 9 1 0.000025298 0.000000094 0.000011448 10 1 0.000034123 0.000000252 0.000016399 11 1 0.000034290 -0.000000279 0.000016469 12 1 0.000025408 -0.000000093 0.000011524 13 1 0.000020804 0.000000368 0.000004785 14 1 0.000017547 -0.000000161 0.000011040 15 6 -0.000239299 0.000001767 -0.000108317 16 6 -0.000372985 -0.000001675 -0.000194070 17 6 -0.000372889 0.000001647 -0.000194023 18 6 -0.000239178 -0.000001757 -0.000108271 19 8 -0.000205092 0.000000013 -0.000070986 20 1 -0.000040006 0.000001822 -0.000018675 21 1 -0.000039984 -0.000001820 -0.000018671 22 8 -0.000265161 -0.000001931 -0.000107948 23 8 -0.000265402 0.000001950 -0.000108030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372985 RMS 0.000143165 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.003098612 at pt 190 Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 14.75229 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-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 2.795210 0.760806 -0.375618 2 6 0 2.795496 -0.760945 -0.375363 3 6 0 2.029306 -1.409129 0.715064 4 6 0 1.369434 -0.724150 1.662005 5 6 0 1.369619 0.724152 1.662083 6 6 0 2.029497 1.409066 0.715101 7 1 0 3.858022 1.127049 -0.319889 8 1 0 2.387070 -1.128881 -1.357468 9 1 0 2.038791 -2.510392 0.706181 10 1 0 0.811471 -1.231267 2.463810 11 1 0 0.811930 1.231324 2.464044 12 1 0 2.039245 2.510328 0.706323 13 1 0 3.858404 -1.126787 -0.318744 14 1 0 2.385933 1.128280 -1.357548 15 6 0 -1.750771 -1.136322 -0.455213 16 6 0 -0.935709 -0.674348 -1.623160 17 6 0 -0.935677 0.674371 -1.623158 18 6 0 -1.750728 1.136380 -0.455217 19 8 0 -2.235222 0.000040 0.222917 20 1 0 -0.454966 -1.380502 -2.300527 21 1 0 -0.454895 1.380503 -2.300520 22 8 0 -2.058498 2.223295 -0.003035 23 8 0 -2.058571 -2.223224 -0.003019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521751 0.000000 3 C 2.546530 1.481966 0.000000 4 C 2.896522 2.487142 1.342133 0.000000 5 C 2.487143 2.896519 2.425473 1.448302 0.000000 6 C 1.481966 2.546529 2.818195 2.425473 1.342133 7 H 1.125526 2.167154 3.293559 3.680748 3.206663 8 H 2.168300 1.125486 2.121773 3.211947 3.686004 9 H 3.527492 2.191553 1.101340 2.133612 3.438578 10 H 3.995739 3.495492 2.138426 1.100628 2.185855 11 H 3.495492 3.995736 3.393070 2.185854 1.100628 12 H 2.191553 3.527490 3.919479 3.438578 2.133612 13 H 2.167170 1.125530 2.119923 3.206314 3.680176 14 H 1.125492 2.168317 3.295656 3.685440 3.211602 15 C 4.926599 4.562437 3.966479 3.793175 4.204895 16 C 4.187575 3.935274 3.846882 4.013536 4.250078 17 C 3.934888 4.187932 4.312700 4.249905 4.013687 18 C 4.562121 4.926903 4.705086 4.204714 3.793345 19 O 5.122720 5.123003 4.518203 3.948287 3.948471 20 H 4.342133 3.828265 3.907201 4.411450 4.843652 21 H 3.827852 4.342473 4.800734 4.843485 4.411561 22 O 5.082930 5.710129 5.515461 4.817729 4.095368 23 O 5.709856 5.083195 4.229554 4.095210 4.817892 6 7 8 9 10 6 C 0.000000 7 H 2.119962 0.000000 8 H 3.296145 2.886085 0.000000 9 H 3.919479 4.194448 2.507691 0.000000 10 H 3.393071 4.753116 4.134629 2.496344 0.000000 11 H 2.138426 4.127933 4.759788 4.312275 2.462592 12 H 1.101340 2.504900 4.198101 5.020720 4.312276 13 H 3.293066 2.253837 1.801048 2.505159 4.127629 14 H 2.121735 1.801051 2.257161 4.197549 4.759115 15 C 4.705217 6.049770 4.235074 4.194960 3.885202 16 C 4.312833 5.284259 3.364231 4.200540 4.479522 17 C 3.847010 4.988283 3.789849 4.941255 4.836041 18 C 3.966624 5.610390 4.802795 5.385931 4.548773 19 O 4.518344 6.220322 5.013747 4.980261 3.977443 20 H 4.800860 5.367737 3.004970 4.066420 4.932042 21 H 3.907299 4.752724 3.906804 5.513419 5.578877 22 O 4.229704 6.025559 5.730153 6.300680 5.124065 23 O 5.515571 6.806673 4.774499 4.168190 3.912334 11 12 13 14 15 11 H 0.000000 12 H 2.496344 0.000000 13 H 4.752431 4.193889 0.000000 14 H 4.134328 2.507950 2.886627 0.000000 15 C 4.549203 5.386227 5.610843 4.801557 0.000000 16 C 4.836431 4.941559 4.988959 3.788578 1.497280 17 C 4.479905 4.200878 5.284778 3.362986 2.303711 18 C 3.885655 4.195331 6.050034 4.233938 2.272702 19 O 3.977920 4.980592 6.220563 5.012571 1.409209 20 H 5.579229 5.513691 4.753630 3.905625 2.268021 21 H 4.932359 4.066736 5.368285 3.003850 3.379181 22 O 3.912779 4.168582 6.806795 4.773545 3.403849 23 O 5.124459 6.300934 6.025981 5.728956 1.216789 16 17 18 19 20 16 C 0.000000 17 C 1.348720 0.000000 18 C 2.303711 1.497280 0.000000 19 O 2.356170 2.356170 1.409209 0.000000 20 H 1.090226 2.216397 3.379181 3.382747 0.000000 21 H 2.216397 1.090226 2.268022 3.382748 2.761005 22 O 3.504540 2.506929 1.216789 2.241685 4.564772 23 O 2.506929 3.504540 3.403849 2.241685 2.925794 21 22 23 21 H 0.000000 22 O 2.925796 0.000000 23 O 4.564771 4.446519 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): 1.1124450 0.5796724 0.4977562 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 439.0198758849 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000474 0.000000 0.000180 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.932021451047E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-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 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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=8.97D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=2.44D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.29D-07 Max=4.25D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.45D-08 Max=6.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.10D-08 Max=1.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=2.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000249167 0.000000403 0.000100475 2 6 0.000250975 -0.000000262 0.000101690 3 6 0.000289610 0.000001222 0.000128922 4 6 0.000331444 -0.000000721 0.000156037 5 6 0.000332178 0.000000677 0.000156566 6 6 0.000290168 -0.000001249 0.000129281 7 1 0.000020392 -0.000000132 0.000005164 8 1 0.000018443 -0.000000108 0.000010021 9 1 0.000023883 0.000000059 0.000010476 10 1 0.000030709 0.000000163 0.000014394 11 1 0.000030902 -0.000000192 0.000014479 12 1 0.000024015 -0.000000058 0.000010568 13 1 0.000020720 0.000000315 0.000005662 14 1 0.000017950 -0.000000125 0.000010116 15 6 -0.000226709 0.000001647 -0.000099700 16 6 -0.000350502 -0.000001623 -0.000178119 17 6 -0.000350397 0.000001588 -0.000178067 18 6 -0.000226575 -0.000001641 -0.000099648 19 8 -0.000197032 0.000000014 -0.000066082 20 1 -0.000037496 0.000001766 -0.000017002 21 1 -0.000037472 -0.000001764 -0.000016999 22 8 -0.000252048 -0.000001938 -0.000099071 23 8 -0.000252325 0.000001958 -0.000099163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350502 RMS 0.000134409 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 24 Maximum DWI gradient std dev = 0.003069325 at pt 190 Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 15.01111 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-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 2.804064 0.760804 -0.372081 2 6 0 2.804421 -0.760941 -0.371778 3 6 0 2.039409 -1.409119 0.719470 4 6 0 1.380798 -0.724148 1.667284 5 6 0 1.381013 0.724147 1.667384 6 6 0 2.039621 1.409056 0.719523 7 1 0 3.866942 1.127060 -0.317541 8 1 0 2.395152 -1.128960 -1.353473 9 1 0 2.048714 -2.510377 0.710444 10 1 0 0.823775 -1.231266 2.469728 11 1 0 0.824314 1.231320 2.470019 12 1 0 2.049228 2.510312 0.710633 13 1 0 3.867420 -1.126699 -0.316164 14 1 0 2.393763 1.128265 -1.353561 15 6 0 -1.758725 -1.136320 -0.458588 16 6 0 -0.947796 -0.674346 -1.629411 17 6 0 -0.947760 0.674368 -1.629408 18 6 0 -1.758677 1.136379 -0.458590 19 8 0 -2.240552 0.000040 0.221401 20 1 0 -0.469709 -1.380526 -2.308627 21 1 0 -0.469628 1.380525 -2.308616 22 8 0 -2.065134 2.223300 -0.005549 23 8 0 -2.065215 -2.223228 -0.005536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521745 0.000000 3 C 2.546517 1.481959 0.000000 4 C 2.896511 2.487133 1.342127 0.000000 5 C 2.487134 2.896508 2.425459 1.448295 0.000000 6 C 1.481959 2.546516 2.818175 2.425460 1.342127 7 H 1.125534 2.167127 3.293551 3.680681 3.206573 8 H 2.168305 1.125461 2.121824 3.212127 3.686199 9 H 3.527470 2.191535 1.101334 2.133605 3.438562 10 H 3.995718 3.495471 2.138410 1.100618 2.185844 11 H 3.495472 3.995715 3.393051 2.185843 1.100618 12 H 2.191535 3.527468 3.919454 3.438562 2.133605 13 H 2.167146 1.125540 2.119888 3.206151 3.679989 14 H 1.125468 2.168326 3.295656 3.685517 3.211711 15 C 4.942227 4.579383 3.985983 3.813899 4.223630 16 C 4.209155 3.958316 3.870468 4.036463 4.271767 17 C 3.957843 4.209585 4.333742 4.271558 4.036644 18 C 4.578989 4.942592 4.721530 4.223412 3.814099 19 O 5.136062 5.136409 4.533416 3.966006 3.966223 20 H 4.364985 3.854244 3.932666 4.434307 4.864513 21 H 3.853736 4.365388 4.821481 4.864309 4.434442 22 O 5.097286 5.722969 5.528778 4.833246 4.113646 23 O 5.722646 5.097623 4.246921 4.113462 4.833442 6 7 8 9 10 6 C 0.000000 7 H 2.119935 0.000000 8 H 3.296246 2.885991 0.000000 9 H 3.919454 4.194479 2.507606 0.000000 10 H 3.393052 4.753045 4.134798 2.496333 0.000000 11 H 2.138409 4.127825 4.759994 4.312256 2.462586 12 H 1.101334 2.504917 4.198154 5.020690 4.312257 13 H 3.292955 2.253760 1.800996 2.505231 4.127457 14 H 2.121778 1.800998 2.257225 4.197487 4.759180 15 C 4.721686 6.065551 4.249185 4.213225 3.905555 16 C 4.333903 5.305447 3.384984 4.221967 4.500174 17 C 3.870619 5.010716 3.808306 4.959472 4.855172 18 C 3.986148 5.627394 4.815275 5.400157 4.566164 19 O 4.533578 6.233948 5.024402 4.993912 3.995146 20 H 4.821639 5.390636 3.030353 4.090698 4.952581 21 H 3.932781 4.778542 3.926421 5.531355 5.597045 22 O 4.247085 6.040579 5.740096 6.312218 5.138756 23 O 5.528912 6.819989 4.786359 4.185629 3.931562 11 12 13 14 15 11 H 0.000000 12 H 2.496332 0.000000 13 H 4.752217 4.193803 0.000000 14 H 4.134435 2.507919 2.886645 0.000000 15 C 4.566678 5.400510 5.627956 4.813780 0.000000 16 C 4.855642 4.959839 5.011541 3.806772 1.497282 17 C 4.500638 4.222371 5.306073 3.383473 2.303709 18 C 3.906099 4.213658 6.065870 4.247799 2.272699 19 O 3.995714 4.994299 6.234247 5.022974 1.409204 20 H 5.597472 5.531690 4.779647 3.925004 2.268004 21 H 4.952968 4.091077 5.391291 3.028989 3.379184 22 O 3.932094 4.186080 6.820130 4.785186 3.403847 23 O 5.139226 6.312522 6.041111 5.738655 1.216783 16 17 18 19 20 16 C 0.000000 17 C 1.348714 0.000000 18 C 2.303709 1.497283 0.000000 19 O 2.356167 2.356167 1.409205 0.000000 20 H 1.090225 2.216407 3.379184 3.382734 0.000000 21 H 2.216407 1.090225 2.268005 3.382735 2.761051 22 O 3.504529 2.506917 1.216782 2.241687 4.564769 23 O 2.506917 3.504529 3.403848 2.241687 2.925750 21 22 23 21 H 0.000000 22 O 2.925752 0.000000 23 O 4.564768 4.446527 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): 1.1114474 0.5750831 0.4945663 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 438.5235651432 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000488 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000023 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) = -0.932845492042E-01 A.U. after 11 cycles NFock= 10 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 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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=9.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.67D-06 Max=2.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.28D-07 Max=4.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.41D-08 Max=6.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.10D-08 Max=1.06D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.76D-09 Max=2.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000245171 0.000000236 0.000097803 2 6 0.000247329 -0.000000089 0.000099254 3 6 0.000273510 0.000000790 0.000117708 4 6 0.000303909 -0.000000441 0.000137549 5 6 0.000304798 0.000000393 0.000138188 6 6 0.000274187 -0.000000816 0.000118161 7 1 0.000020253 -0.000000051 0.000005901 8 1 0.000018915 -0.000000169 0.000009186 9 1 0.000022556 0.000000029 0.000009571 10 1 0.000027495 0.000000086 0.000012502 11 1 0.000027723 -0.000000116 0.000012612 12 1 0.000022715 -0.000000026 0.000009683 13 1 0.000020617 0.000000275 0.000006495 14 1 0.000018319 -0.000000102 0.000009274 15 6 -0.000214830 0.000001537 -0.000091660 16 6 -0.000329706 -0.000001578 -0.000163508 17 6 -0.000329586 0.000001536 -0.000163449 18 6 -0.000214675 -0.000001530 -0.000091603 19 8 -0.000189051 0.000000012 -0.000061243 20 1 -0.000035181 0.000001715 -0.000015477 21 1 -0.000035154 -0.000001712 -0.000015473 22 8 -0.000239497 -0.000001951 -0.000090684 23 8 -0.000239816 0.000001971 -0.000090788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329706 RMS 0.000126275 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 26 Maximum DWI gradient std dev = 0.003084755 at pt 190 Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 15.26993 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-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 2.813333 0.760803 -0.368410 2 6 0 2.813780 -0.760937 -0.368046 3 6 0 2.049562 -1.409110 0.723753 4 6 0 1.391884 -0.724145 1.672211 5 6 0 1.392135 0.724143 1.672338 6 6 0 2.049801 1.409046 0.723828 7 1 0 3.876253 1.127087 -0.314725 8 1 0 2.404022 -1.129049 -1.349474 9 1 0 2.058689 -2.510363 0.714588 10 1 0 0.835522 -1.231266 2.475099 11 1 0 0.836164 1.231315 2.475463 12 1 0 2.059281 2.510298 0.714835 13 1 0 3.876854 -1.126598 -0.313053 14 1 0 2.402310 1.128235 -1.349573 15 6 0 -1.766748 -1.136319 -0.461886 16 6 0 -0.959899 -0.674344 -1.635528 17 6 0 -0.959858 0.674364 -1.635522 18 6 0 -1.766694 1.136378 -0.461886 19 8 0 -2.245992 0.000041 0.219918 20 1 0 -0.484433 -1.380550 -2.316553 21 1 0 -0.484340 1.380545 -2.316537 22 8 0 -2.071845 2.223304 -0.007992 23 8 0 -2.071935 -2.223231 -0.007982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521740 0.000000 3 C 2.546505 1.481952 0.000000 4 C 2.896502 2.487125 1.342121 0.000000 5 C 2.487126 2.896498 2.425446 1.448288 0.000000 6 C 1.481952 2.546504 2.818156 2.425447 1.342121 7 H 1.125542 2.167101 3.293559 3.680633 3.206496 8 H 2.168309 1.125437 2.121873 3.212312 3.686405 9 H 3.527449 2.191517 1.101329 2.133599 3.438547 10 H 3.995699 3.495452 2.138395 1.100608 2.185833 11 H 3.495453 3.995695 3.393032 2.185832 1.100608 12 H 2.191517 3.527446 3.919430 3.438548 2.133599 13 H 2.167124 1.125549 2.119853 3.205982 3.679789 14 H 1.125445 2.168334 3.295638 3.685574 3.211805 15 C 4.958321 4.596842 4.005544 3.834216 4.242025 16 C 4.231136 3.981791 3.893963 4.058879 4.292995 17 C 3.981208 4.231658 4.354728 4.292740 4.059100 18 C 4.596351 4.958765 4.738044 4.241760 3.834456 19 O 5.149918 5.150347 4.548774 3.983434 3.983694 20 H 4.388156 3.880568 3.957955 4.456644 4.884925 21 H 3.879939 4.388640 4.842128 4.884675 4.456809 22 O 5.112120 5.736258 5.542190 4.848500 4.131604 23 O 5.735870 5.112549 4.264384 4.131386 4.848739 6 7 8 9 10 6 C 0.000000 7 H 2.119910 0.000000 8 H 3.296359 2.885883 0.000000 9 H 3.919430 4.194528 2.507515 0.000000 10 H 3.393033 4.752997 4.134973 2.496323 0.000000 11 H 2.138394 4.127730 4.760214 4.312239 2.462580 12 H 1.101329 2.504926 4.198222 5.020661 4.312240 13 H 3.292831 2.253686 1.800947 2.505309 4.127281 14 H 2.121817 1.800949 2.257285 4.197408 4.759221 15 C 4.738233 6.081786 4.264175 4.231555 3.925138 16 C 4.354925 5.327104 3.406545 4.243334 4.520061 17 C 3.894142 5.033630 3.827507 4.977663 4.873605 18 C 4.005734 5.644873 4.828545 5.414459 4.582919 19 O 4.548963 6.248036 5.035917 5.007705 4.012193 20 H 4.842325 5.413977 3.056414 4.114823 4.972374 21 H 3.958093 4.804817 3.946633 5.549224 5.614568 22 O 4.264568 6.056042 5.750759 6.323846 5.152919 23 O 5.542355 6.833715 4.799065 4.203167 3.950063 11 12 13 14 15 11 H 0.000000 12 H 2.496322 0.000000 13 H 4.751986 4.193703 0.000000 14 H 4.134530 2.507897 2.886681 0.000000 15 C 4.583542 5.414886 5.645573 4.826722 0.000000 16 C 4.874179 4.978112 5.034646 3.825639 1.497285 17 C 4.520629 4.243823 5.327868 3.404694 2.303707 18 C 3.925799 4.232070 6.082175 4.262470 2.272697 19 O 4.012880 5.008165 6.248410 5.034167 1.409200 20 H 5.615090 5.549639 4.806177 3.944913 2.267989 21 H 4.972852 4.115284 5.414770 3.054739 3.379187 22 O 3.950709 4.203694 6.833881 4.797612 3.403846 23 O 5.153487 6.324216 6.056713 5.749005 1.216777 16 17 18 19 20 16 C 0.000000 17 C 1.348709 0.000000 18 C 2.303707 1.497285 0.000000 19 O 2.356164 2.356164 1.409200 0.000000 20 H 1.090225 2.216417 3.379188 3.382722 0.000000 21 H 2.216416 1.090225 2.267990 3.382723 2.761095 22 O 3.504520 2.506907 1.216776 2.241689 4.564766 23 O 2.506906 3.504520 3.403846 2.241689 2.925709 21 22 23 21 H 0.000000 22 O 2.925712 0.000000 23 O 4.564766 4.446535 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): 1.1105454 0.5705247 0.4913681 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 438.0301650819 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000502 0.000000 0.000178 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) = -0.933619674611E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-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 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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=9.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.67D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.26D-07 Max=4.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.38D-08 Max=6.85D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.09D-08 Max=1.06D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.76D-09 Max=2.14D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000241263 0.000000108 0.000095295 2 6 0.000243855 0.000000039 0.000097045 3 6 0.000258360 0.000000437 0.000107287 4 6 0.000278045 -0.000000214 0.000120306 5 6 0.000279121 0.000000158 0.000121082 6 6 0.000259189 -0.000000460 0.000107869 7 1 0.000020072 0.000000024 0.000006568 8 1 0.000019376 -0.000000221 0.000008455 9 1 0.000021305 0.000000006 0.000008725 10 1 0.000024493 0.000000027 0.000010709 11 1 0.000024765 -0.000000054 0.000010854 12 1 0.000021500 0.000000000 0.000008865 13 1 0.000020467 0.000000256 0.000007283 14 1 0.000018645 -0.000000094 0.000008523 15 6 -0.000203622 0.000001431 -0.000084176 16 6 -0.000310447 -0.000001538 -0.000150124 17 6 -0.000310314 0.000001486 -0.000150059 18 6 -0.000203446 -0.000001425 -0.000084110 19 8 -0.000181188 0.000000013 -0.000056519 20 1 -0.000033043 0.000001667 -0.000014083 21 1 -0.000033013 -0.000001664 -0.000014081 22 8 -0.000227506 -0.000001971 -0.000082797 23 8 -0.000227877 0.000001990 -0.000082917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310447 RMS 0.000118730 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 28 Maximum DWI gradient std dev = 0.003144100 at pt 143 Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 15.52875 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-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 2.823025 0.760802 -0.364602 2 6 0 2.823587 -0.760933 -0.364160 3 6 0 2.059757 -1.409101 0.727905 4 6 0 1.402662 -0.724143 1.676765 5 6 0 1.402962 0.724138 1.676927 6 6 0 2.060032 1.409037 0.728008 7 1 0 3.885962 1.127133 -0.311429 8 1 0 2.413715 -1.129153 -1.345473 9 1 0 2.068707 -2.510349 0.718603 10 1 0 0.846666 -1.231265 2.479893 11 1 0 0.847440 1.231309 2.480351 12 1 0 2.069402 2.510284 0.718928 13 1 0 3.886720 -1.126482 -0.309377 14 1 0 2.411590 1.128186 -1.345585 15 6 0 -1.774836 -1.136318 -0.465101 16 6 0 -0.972018 -0.674343 -1.641507 17 6 0 -0.971971 0.674361 -1.641499 18 6 0 -1.774773 1.136377 -0.465098 19 8 0 -2.251535 0.000041 0.218476 20 1 0 -0.499138 -1.380573 -2.324306 21 1 0 -0.499031 1.380565 -2.324283 22 8 0 -2.078623 2.223307 -0.010358 23 8 0 -2.078726 -2.223233 -0.010352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521735 0.000000 3 C 2.546493 1.481945 0.000000 4 C 2.896493 2.487118 1.342116 0.000000 5 C 2.487119 2.896488 2.425434 1.448282 0.000000 6 C 1.481946 2.546491 2.818138 2.425435 1.342116 7 H 1.125549 2.167075 3.293588 3.680614 3.206439 8 H 2.168311 1.125414 2.121922 3.212504 3.686626 9 H 3.527429 2.191500 1.101324 2.133593 3.438533 10 H 3.995682 3.495435 2.138382 1.100599 2.185823 11 H 3.495436 3.995676 3.393014 2.185822 1.100599 12 H 2.191500 3.527426 3.919407 3.438533 2.133593 13 H 2.167104 1.125558 2.119817 3.205805 3.679573 14 H 1.125424 2.168342 3.295599 3.685602 3.211879 15 C 4.974885 4.614823 4.025143 3.854085 4.260045 16 C 4.253526 4.005713 3.917352 4.080750 4.313733 17 C 4.004989 4.254166 4.375644 4.313418 4.081022 18 C 4.614207 4.975429 4.754612 4.259720 3.854376 19 O 5.164290 5.164824 4.564257 4.000526 4.000843 20 H 4.411654 3.907254 3.983058 4.478428 4.904861 21 H 3.906471 4.412243 4.862662 4.904551 4.478633 22 O 5.127433 5.750002 5.555683 4.863455 4.149202 23 O 5.749532 5.127979 4.281924 4.148939 4.863750 6 7 8 9 10 6 C 0.000000 7 H 2.119887 0.000000 8 H 3.296487 2.885756 0.000000 9 H 3.919407 4.194599 2.507417 0.000000 10 H 3.393015 4.752982 4.135153 2.496314 0.000000 11 H 2.138381 4.127651 4.760455 4.312222 2.462574 12 H 1.101324 2.504922 4.198310 5.020633 4.312223 13 H 3.292692 2.253617 1.800901 2.505395 4.127098 14 H 2.121853 1.800904 2.257340 4.197306 4.759231 15 C 4.754845 6.098480 4.280077 4.249934 3.943891 16 C 4.375889 5.349243 3.428947 4.264628 4.539131 17 C 3.917570 5.057035 3.847488 4.995817 4.891290 18 C 4.025367 5.662828 4.842636 5.428822 4.598983 19 O 4.564483 6.262588 5.048324 5.021621 4.028520 20 H 4.862911 5.437773 3.083187 4.138783 4.991374 21 H 3.983227 4.831560 3.967473 5.567014 5.631399 22 O 4.282136 6.071945 5.762172 6.335553 5.166501 23 O 5.555887 6.847854 4.812648 4.220783 3.967775 11 12 13 14 15 11 H 0.000000 12 H 2.496313 0.000000 13 H 4.751736 4.193582 0.000000 14 H 4.134608 2.507888 2.886740 0.000000 15 C 4.599747 5.429345 5.663706 4.840391 0.000000 16 C 4.891999 4.996373 5.058294 3.845190 1.497287 17 C 4.539834 4.265229 5.350184 3.426661 2.303706 18 C 3.944703 4.250555 6.098958 4.277962 2.272695 19 O 4.029360 5.022177 6.263056 5.046160 1.409196 20 H 5.632045 5.567534 4.833245 3.965363 2.267974 21 H 4.991971 4.139354 5.438745 3.081113 3.379191 22 O 3.968568 4.221413 6.848053 4.810835 3.403844 23 O 5.167196 6.336008 6.072794 5.760017 1.216771 16 17 18 19 20 16 C 0.000000 17 C 1.348704 0.000000 18 C 2.303706 1.497287 0.000000 19 O 2.356161 2.356162 1.409196 0.000000 20 H 1.090225 2.216427 3.379191 3.382711 0.000000 21 H 2.216426 1.090225 2.267976 3.382712 2.761137 22 O 3.504511 2.506898 1.216770 2.241690 4.564765 23 O 2.506897 3.504511 3.403845 2.241690 2.925672 21 22 23 21 H 0.000000 22 O 2.925675 0.000000 23 O 4.564764 4.446540 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): 1.1097396 0.5660010 0.4881653 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 437.5400497168 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000515 0.000000 0.000177 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) = -0.934347784428E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-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 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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=9.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.66D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.25D-07 Max=4.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.35D-08 Max=6.86D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.09D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.75D-09 Max=2.13D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000237335 0.000000019 0.000092914 2 6 0.000240470 0.000000108 0.000095036 3 6 0.000244090 0.000000186 0.000097628 4 6 0.000253834 -0.000000051 0.000104250 5 6 0.000255165 -0.000000012 0.000105212 6 6 0.000245097 -0.000000204 0.000098370 7 1 0.000019827 0.000000094 0.000007157 8 1 0.000019829 -0.000000259 0.000007845 9 1 0.000020129 -0.000000010 0.000007939 10 1 0.000021714 -0.000000014 0.000008999 11 1 0.000022034 -0.000000011 0.000009191 12 1 0.000020367 0.000000019 0.000008113 13 1 0.000020246 0.000000262 0.000008024 14 1 0.000018920 -0.000000105 0.000007873 15 6 -0.000193056 0.000001335 -0.000077220 16 6 -0.000292580 -0.000001501 -0.000137860 17 6 -0.000292422 0.000001439 -0.000137781 18 6 -0.000192846 -0.000001331 -0.000077142 19 8 -0.000173483 0.000000014 -0.000051958 20 1 -0.000031064 0.000001622 -0.000012811 21 1 -0.000031031 -0.000001618 -0.000012808 22 8 -0.000216075 -0.000001990 -0.000075417 23 8 -0.000216498 0.000002007 -0.000075554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292580 RMS 0.000111740 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 30 Maximum DWI gradient std dev = 0.003234918 at pt 143 Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 15.78757 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-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 2.833143 0.760801 -0.360656 2 6 0 2.833854 -0.760929 -0.360112 3 6 0 2.069983 -1.409092 0.731918 4 6 0 1.413106 -0.724142 1.680928 5 6 0 1.413470 0.724133 1.681136 6 6 0 2.070306 1.409029 0.732059 7 1 0 3.896071 1.127206 -0.307650 8 1 0 2.424266 -1.129277 -1.341470 9 1 0 2.078758 -2.510336 0.722482 10 1 0 0.857163 -1.231265 2.484080 11 1 0 0.858110 1.231303 2.484662 12 1 0 2.079587 2.510270 0.722909 13 1 0 3.897031 -1.126344 -0.305106 14 1 0 2.421605 1.128111 -1.341601 15 6 0 -1.782980 -1.136317 -0.468229 16 6 0 -0.984148 -0.674342 -1.647348 17 6 0 -0.984094 0.674357 -1.647336 18 6 0 -1.782908 1.136376 -0.468222 19 8 0 -2.257171 0.000042 0.217083 20 1 0 -0.513821 -1.380595 -2.331884 21 1 0 -0.513697 1.380582 -2.331853 22 8 0 -2.085462 2.223309 -0.012640 23 8 0 -2.085579 -2.223235 -0.012639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521730 0.000000 3 C 2.546481 1.481939 0.000000 4 C 2.896485 2.487111 1.342112 0.000000 5 C 2.487113 2.896479 2.425422 1.448275 0.000000 6 C 1.481940 2.546479 2.818121 2.425424 1.342111 7 H 1.125556 2.167051 3.293646 3.680631 3.206407 8 H 2.168311 1.125392 2.121969 3.212705 3.686867 9 H 3.527410 2.191485 1.101319 2.133588 3.438519 10 H 3.995666 3.495419 2.138370 1.100591 2.185813 11 H 3.495420 3.995659 3.392997 2.185812 1.100590 12 H 2.191484 3.527406 3.919384 3.438520 2.133588 13 H 2.167086 1.125567 2.119781 3.205617 3.679334 14 H 1.125403 2.168349 3.295530 3.685592 3.211927 15 C 4.991915 4.633331 4.044760 3.873465 4.277656 16 C 4.276321 4.030088 3.940620 4.102040 4.333949 17 C 4.029183 4.277115 4.396475 4.333556 4.102379 18 C 4.632554 4.992589 4.771218 4.277252 3.873825 19 O 5.179173 5.179842 4.579845 4.017241 4.017632 20 H 4.435480 3.934310 4.007960 4.499627 4.924293 21 H 3.933330 4.436206 4.883070 4.923906 4.499887 22 O 5.143221 5.764206 5.569239 4.878075 4.166405 23 O 5.763628 5.143918 4.299522 4.166083 4.878442 6 7 8 9 10 6 C 0.000000 7 H 2.119867 0.000000 8 H 3.296636 2.885603 0.000000 9 H 3.919385 4.194699 2.507309 0.000000 10 H 3.392999 4.753009 4.135342 2.496306 0.000000 11 H 2.138369 4.127595 4.760721 4.312206 2.462568 12 H 1.101319 2.504902 4.198424 5.020606 4.312207 13 H 3.292530 2.253552 1.800860 2.505491 4.126908 14 H 2.121884 1.800862 2.257389 4.197175 4.759198 15 C 4.771508 6.115630 4.296919 4.268341 3.961755 16 C 4.396783 5.371862 3.452219 4.285832 4.557334 17 C 3.940891 5.080929 3.868277 5.013917 4.908179 18 C 4.045031 5.681256 4.857578 5.443230 4.614303 19 O 4.580120 6.277597 5.061650 5.035643 4.044066 20 H 4.883386 5.462026 3.110697 4.162563 5.009532 21 H 4.008171 4.858770 3.988969 5.584713 5.647496 22 O 4.299771 6.088284 5.774363 6.347324 5.179453 23 O 5.569497 6.862406 4.827135 4.238458 3.984639 11 12 13 14 15 11 H 0.000000 12 H 2.496305 0.000000 13 H 4.751457 4.193433 0.000000 14 H 4.134664 2.507895 2.886827 0.000000 15 C 4.615251 5.443880 5.682361 4.854786 0.000000 16 C 4.909064 5.014613 5.082502 3.865420 1.497289 17 C 4.558214 4.286581 5.373033 3.449370 2.303705 18 C 3.962766 4.269104 6.116226 4.294274 2.272694 19 O 4.045108 5.036326 6.278187 5.058951 1.409192 20 H 5.648302 5.585370 4.860873 3.986351 2.267961 21 H 5.010285 4.163278 5.463232 3.108109 3.379195 22 O 3.985625 4.239223 6.862648 4.824857 3.403843 23 O 5.180314 6.347890 6.089362 5.771687 1.216765 16 17 18 19 20 16 C 0.000000 17 C 1.348699 0.000000 18 C 2.303705 1.497289 0.000000 19 O 2.356159 2.356159 1.409193 0.000000 20 H 1.090225 2.216436 3.379195 3.382700 0.000000 21 H 2.216435 1.090225 2.267962 3.382702 2.761176 22 O 3.504503 2.506890 1.216765 2.241690 4.564764 23 O 2.506889 3.504503 3.403844 2.241690 2.925639 21 22 23 21 H 0.000000 22 O 2.925643 0.000000 23 O 4.564763 4.446544 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): 1.1090305 0.5615158 0.4849613 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 437.0536324517 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000528 0.000000 0.000176 Rot= 1.000000 0.000000 -0.000011 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) = -0.935033356473E-01 A.U. after 11 cycles NFock= 10 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 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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=9.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.66D-06 Max=2.41D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.23D-07 Max=4.21D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.31D-08 Max=6.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.09D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.74D-09 Max=2.12D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233274 -0.000000021 0.000090609 2 6 0.000237097 0.000000111 0.000093213 3 6 0.000230625 0.000000058 0.000088679 4 6 0.000231269 0.000000030 0.000089335 5 6 0.000232905 -0.000000108 0.000090519 6 6 0.000231864 -0.000000064 0.000089652 7 1 0.000019501 0.000000158 0.000007659 8 1 0.000020278 -0.000000286 0.000007373 9 1 0.000019020 -0.000000016 0.000007204 10 1 0.000019162 -0.000000026 0.000007355 11 1 0.000019542 0.000000010 0.000007615 12 1 0.000019313 0.000000029 0.000007425 13 1 0.000019926 0.000000299 0.000008720 14 1 0.000019137 -0.000000138 0.000007327 15 6 -0.000183080 0.000001242 -0.000070761 16 6 -0.000275949 -0.000001465 -0.000126600 17 6 -0.000275773 0.000001392 -0.000126511 18 6 -0.000182845 -0.000001240 -0.000070677 19 8 -0.000165973 0.000000013 -0.000047602 20 1 -0.000029225 0.000001579 -0.000011647 21 1 -0.000029190 -0.000001573 -0.000011646 22 8 -0.000205191 -0.000002011 -0.000068539 23 8 -0.000205687 0.000002027 -0.000068701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275949 RMS 0.000105268 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 30 Maximum DWI gradient std dev = 0.003337000 at pt 143 Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 16.04638 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-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 2.843684 0.760801 -0.356575 2 6 0 2.844587 -0.760924 -0.355898 3 6 0 2.080229 -1.409083 0.735786 4 6 0 1.423193 -0.724141 1.684685 5 6 0 1.423640 0.724128 1.684953 6 6 0 2.080616 1.409020 0.735976 7 1 0 3.906572 1.127312 -0.303395 8 1 0 2.435705 -1.129427 -1.337468 9 1 0 2.088827 -2.510322 0.726215 10 1 0 0.866977 -1.231264 2.487637 11 1 0 0.868151 1.231296 2.488380 12 1 0 2.089835 2.510257 0.726776 13 1 0 3.907794 -1.126178 -0.300209 14 1 0 2.432347 1.128003 -1.337622 15 6 0 -1.791173 -1.136317 -0.471265 16 6 0 -0.996282 -0.674342 -1.653047 17 6 0 -0.996219 0.674353 -1.653031 18 6 0 -1.791090 1.136376 -0.471254 19 8 0 -2.262891 0.000043 0.215745 20 1 0 -0.528473 -1.380616 -2.339285 21 1 0 -0.528328 1.380598 -2.339244 22 8 0 -2.092351 2.223311 -0.014834 23 8 0 -2.092486 -2.223236 -0.014840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521725 0.000000 3 C 2.546470 1.481934 0.000000 4 C 2.896478 2.487105 1.342107 0.000000 5 C 2.487108 2.896471 2.425411 1.448270 0.000000 6 C 1.481934 2.546468 2.818103 2.425413 1.342107 7 H 1.125562 2.167026 3.293740 3.680695 3.206406 8 H 2.168308 1.125370 2.122016 3.212918 3.687136 9 H 3.527392 2.191469 1.101314 2.133583 3.438506 10 H 3.995652 3.495404 2.138360 1.100583 2.185803 11 H 3.495406 3.995642 3.392981 2.185802 1.100582 12 H 2.191469 3.527387 3.919363 3.438507 2.133583 13 H 2.167071 1.125576 2.119744 3.205414 3.679066 14 H 1.125384 2.168356 3.295423 3.685535 3.211941 15 C 5.009402 4.652365 4.064373 3.892320 4.294829 16 C 4.299513 4.054919 3.963747 4.122716 4.353617 17 C 4.053779 4.300507 4.417203 4.353123 4.123146 18 C 4.651380 5.010245 4.787841 4.294323 3.892771 19 O 5.194556 5.195400 4.595517 4.033539 4.034028 20 H 4.459624 3.961739 4.032642 4.520209 4.943196 21 H 3.960504 4.460531 4.903336 4.942708 4.520542 22 O 5.159473 5.778870 5.582844 4.892329 4.183183 23 O 5.778151 5.160365 4.317156 4.182782 4.892790 6 7 8 9 10 6 C 0.000000 7 H 2.119852 0.000000 8 H 3.296813 2.885416 0.000000 9 H 3.919363 4.194840 2.507187 0.000000 10 H 3.392983 4.753092 4.135542 2.496300 0.000000 11 H 2.138358 4.127569 4.761024 4.312190 2.462561 12 H 1.101314 2.504860 4.198575 5.020580 4.312192 13 H 3.292338 2.253492 1.800822 2.505602 4.126705 14 H 2.121909 1.800824 2.257432 4.197004 4.759111 15 C 4.788207 6.133229 4.314726 4.286753 3.978678 16 C 4.417593 5.394951 3.476382 4.306926 4.574621 17 C 3.964089 5.105296 3.889898 5.031946 4.924226 18 C 4.064708 5.700142 4.873396 5.457664 4.628831 19 O 4.595858 6.293054 5.075922 5.049749 4.058779 20 H 4.903738 5.486727 3.138963 4.186142 5.026804 21 H 4.032912 4.886428 4.011144 5.602303 5.662816 22 O 4.317457 6.105044 5.787357 6.359142 5.191731 23 O 5.583170 6.877364 4.842549 4.256167 4.000602 11 12 13 14 15 11 H 0.000000 12 H 2.496298 0.000000 13 H 4.751141 4.193248 0.000000 14 H 4.134691 2.507924 2.886954 0.000000 15 C 4.630021 5.458483 5.701543 4.869891 0.000000 16 C 4.925341 5.032827 5.107278 3.886314 1.497291 17 C 4.575735 4.307871 5.396423 3.472800 2.303704 18 C 3.979951 4.287704 6.133978 4.311390 2.272693 19 O 4.060084 5.050600 6.293801 5.072524 1.409189 20 H 5.663832 5.603138 4.889073 4.007861 2.267949 21 H 5.027763 4.187051 5.488239 3.135705 3.379199 22 O 4.001843 4.257112 6.877663 4.839665 3.403841 23 O 5.192810 6.359855 6.106417 5.784001 1.216760 16 17 18 19 20 16 C 0.000000 17 C 1.348695 0.000000 18 C 2.303704 1.497292 0.000000 19 O 2.356157 2.356157 1.409190 0.000000 20 H 1.090225 2.216445 3.379199 3.382691 0.000000 21 H 2.216444 1.090225 2.267951 3.382693 2.761213 22 O 3.504497 2.506883 1.216760 2.241690 4.564764 23 O 2.506882 3.504496 3.403843 2.241690 2.925609 21 22 23 21 H 0.000000 22 O 2.925614 0.000000 23 O 4.564763 4.446546 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): 1.1084182 0.5570732 0.4817602 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 436.5713519833 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000541 0.000000 0.000174 Rot= 1.000000 0.000000 -0.000007 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) = -0.935679657064E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-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 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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=9.07D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.65D-06 Max=2.41D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.22D-07 Max=4.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.28D-08 Max=6.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.08D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.74D-09 Max=2.11D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000228974 -0.000000016 0.000088337 2 6 0.000233677 0.000000032 0.000091556 3 6 0.000217907 0.000000069 0.000080408 4 6 0.000210294 0.000000018 0.000075481 5 6 0.000212344 -0.000000114 0.000076967 6 6 0.000219426 -0.000000058 0.000081690 7 1 0.000019084 0.000000218 0.000008062 8 1 0.000020733 -0.000000295 0.000007054 9 1 0.000017967 -0.000000012 0.000006519 10 1 0.000016844 -0.000000010 0.000005762 11 1 0.000017292 0.000000010 0.000006115 12 1 0.000018331 0.000000030 0.000006799 13 1 0.000019483 0.000000374 0.000009372 14 1 0.000019282 -0.000000195 0.000006885 15 6 -0.000173660 0.000001159 -0.000064784 16 6 -0.000260408 -0.000001430 -0.000116240 17 6 -0.000260214 0.000001344 -0.000116145 18 6 -0.000173388 -0.000001157 -0.000064685 19 8 -0.000158705 0.000000011 -0.000043472 20 1 -0.000027508 0.000001535 -0.000010582 21 1 -0.000027470 -0.000001528 -0.000010582 22 8 -0.000194855 -0.000002026 -0.000062163 23 8 -0.000195431 0.000002041 -0.000062351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260408 RMS 0.000099272 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 45 Maximum DWI gradient std dev = 0.003432345 at pt 190 Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 16.30520 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-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 2.854635 0.760801 -0.352363 2 6 0 2.855791 -0.760918 -0.351511 3 6 0 2.090482 -1.409075 0.739501 4 6 0 1.432899 -0.724140 1.688022 5 6 0 1.433458 0.724124 1.688371 6 6 0 2.090955 1.409012 0.739758 7 1 0 3.917452 1.127463 -0.298686 8 1 0 2.448062 -1.129613 -1.333465 9 1 0 2.098899 -2.510310 0.729793 10 1 0 0.876074 -1.231265 2.490541 11 1 0 0.877550 1.231288 2.491499 12 1 0 2.100146 2.510245 0.730533 13 1 0 3.919014 -1.125972 -0.294654 14 1 0 2.443786 1.127851 -1.333653 15 6 0 -1.799408 -1.136317 -0.474205 16 6 0 -1.008411 -0.674342 -1.658599 17 6 0 -1.008337 0.674349 -1.658578 18 6 0 -1.799311 1.136376 -0.474188 19 8 0 -2.268687 0.000043 0.214467 20 1 0 -0.543084 -1.380636 -2.346503 21 1 0 -0.542914 1.380611 -2.346451 22 8 0 -2.099284 2.223312 -0.016936 23 8 0 -2.099441 -2.223236 -0.016950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521721 0.000000 3 C 2.546460 1.481928 0.000000 4 C 2.896473 2.487100 1.342104 0.000000 5 C 2.487104 2.896463 2.425401 1.448264 0.000000 6 C 1.481929 2.546457 2.818087 2.425403 1.342103 7 H 1.125567 2.167003 3.293884 3.680821 3.206447 8 H 2.168302 1.125350 2.122063 3.213152 3.687446 9 H 3.527374 2.191455 1.101310 2.133579 3.438494 10 H 3.995639 3.495392 2.138351 1.100575 2.185794 11 H 3.495394 3.995627 3.392966 2.185793 1.100575 12 H 2.191454 3.527368 3.919342 3.438495 2.133578 13 H 2.167059 1.125585 2.119705 3.205189 3.678754 14 H 1.125368 2.168363 3.295267 3.685415 3.211913 15 C 5.027328 4.671922 4.083960 3.910617 4.311542 16 C 4.323079 4.080199 3.986709 4.142746 4.372714 17 C 4.078753 4.324338 4.437805 4.372086 4.143296 18 C 4.670666 5.028395 4.804462 4.310900 3.911191 19 O 5.210421 5.211494 4.611251 4.049389 4.050008 20 H 4.484065 3.989535 4.057080 4.540141 4.961546 21 H 3.987969 4.485212 4.923436 4.960926 4.540574 22 O 5.176173 5.793991 5.596478 4.906187 4.199512 23 O 5.793087 5.177319 4.334805 4.199005 4.906773 6 7 8 9 10 6 C 0.000000 7 H 2.119842 0.000000 8 H 3.297029 2.885182 0.000000 9 H 3.919343 4.195032 2.507045 0.000000 10 H 3.392969 4.753247 4.135759 2.496295 0.000000 11 H 2.138349 4.127580 4.761378 4.312175 2.462553 12 H 1.101310 2.504791 4.198774 5.020555 4.312177 13 H 3.292105 2.253439 1.800790 2.505734 4.126485 14 H 2.121927 1.800791 2.257468 4.196781 4.758950 15 C 4.804928 6.151260 4.333517 4.305144 3.994614 16 C 4.438304 5.418486 3.501454 4.327882 4.590948 17 C 3.987148 5.130109 3.912374 5.049879 4.939388 18 C 4.084381 5.719464 4.890117 5.472105 4.642524 19 O 4.611681 6.308940 5.091163 5.063916 4.072611 20 H 4.923952 5.511851 3.167997 4.209493 5.043145 21 H 4.057432 4.914499 4.034018 5.619761 5.677316 22 O 4.335178 6.122204 5.801181 6.370990 5.203297 23 O 5.596896 6.892718 4.858910 4.273886 4.015621 11 12 13 14 15 11 H 0.000000 12 H 2.496292 0.000000 13 H 4.750771 4.193013 0.000000 14 H 4.134681 2.507980 2.887132 0.000000 15 C 4.644034 5.473146 5.721250 4.885674 0.000000 16 C 4.940808 5.051006 5.132624 3.907832 1.497293 17 C 4.592373 4.329090 5.420353 3.496912 2.303703 18 C 3.996235 4.306348 6.152211 4.329276 2.272693 19 O 4.074266 5.064991 6.309894 5.086849 1.409187 20 H 5.678610 5.620833 4.917851 4.029859 2.267938 21 H 5.044380 4.210661 5.513768 3.163863 3.379203 22 O 4.017200 4.275073 6.893093 4.855231 3.403840 23 O 5.204664 6.371899 6.123962 5.796931 1.216755 16 17 18 19 20 16 C 0.000000 17 C 1.348691 0.000000 18 C 2.303704 1.497294 0.000000 19 O 2.356155 2.356156 1.409188 0.000000 20 H 1.090226 2.216453 3.379204 3.382684 0.000000 21 H 2.216452 1.090226 2.267940 3.382685 2.761247 22 O 3.504491 2.506878 1.216755 2.241688 4.564765 23 O 2.506877 3.504490 3.403841 2.241689 2.925584 21 22 23 21 H 0.000000 22 O 2.925588 0.000000 23 O 4.564763 4.446547 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): 1.1079026 0.5526772 0.4785659 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 436.0936562710 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000553 0.000000 0.000172 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) = -0.936289671968E-01 A.U. after 11 cycles NFock= 10 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 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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=9.08D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.85D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.64D-06 Max=2.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.20D-07 Max=4.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.25D-08 Max=6.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.08D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.73D-09 Max=2.11D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000224334 0.000000025 0.000086040 2 6 0.000230170 -0.000000145 0.000090062 3 6 0.000205845 0.000000230 0.000072743 4 6 0.000190888 -0.000000092 0.000062644 5 6 0.000193454 -0.000000030 0.000064513 6 6 0.000207725 -0.000000192 0.000074454 7 1 0.000018569 0.000000280 0.000008357 8 1 0.000021205 -0.000000286 0.000006909 9 1 0.000016964 0.000000006 0.000005871 10 1 0.000014754 0.000000043 0.000004200 11 1 0.000015290 -0.000000013 0.000004691 12 1 0.000017420 0.000000021 0.000006235 13 1 0.000018893 0.000000501 0.000009985 14 1 0.000019342 -0.000000278 0.000006539 15 6 -0.000164761 0.000001077 -0.000059253 16 6 -0.000245826 -0.000001393 -0.000106691 17 6 -0.000245591 0.000001294 -0.000106575 18 6 -0.000164442 -0.000001080 -0.000059131 19 8 -0.000151712 0.000000010 -0.000039603 20 1 -0.000025897 0.000001489 -0.000009607 21 1 -0.000025854 -0.000001481 -0.000009608 22 8 -0.000185052 -0.000002035 -0.000056280 23 8 -0.000185719 0.000002049 -0.000056495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245826 RMS 0.000093713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 32 Maximum DWI gradient std dev = 0.003523207 at pt 286 Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 16.56401 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-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 2.865979 0.760803 -0.348030 2 6 0 2.867467 -0.760912 -0.346946 3 6 0 2.100728 -1.409066 0.743056 4 6 0 1.442209 -0.724140 1.690929 5 6 0 1.442917 0.724118 1.691386 6 6 0 2.101317 1.409005 0.743403 7 1 0 3.928687 1.127674 -0.293558 8 1 0 2.461366 -1.129851 -1.329462 9 1 0 2.108953 -2.510297 0.733204 10 1 0 0.884427 -1.231265 2.492774 11 1 0 0.886304 1.231279 2.494019 12 1 0 2.110521 2.510233 0.734183 13 1 0 3.930695 -1.125712 -0.288404 14 1 0 2.455878 1.127640 -1.329696 15 6 0 -1.807677 -1.136318 -0.477045 16 6 0 -1.020522 -0.674343 -1.663999 17 6 0 -1.020435 0.674345 -1.663973 18 6 0 -1.807563 1.136376 -0.477023 19 8 0 -2.274553 0.000044 0.213251 20 1 0 -0.557638 -1.380656 -2.353531 21 1 0 -0.557438 1.380622 -2.353466 22 8 0 -2.106253 2.223312 -0.018944 23 8 0 -2.106438 -2.223235 -0.018967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521716 0.000000 3 C 2.546450 1.481923 0.000000 4 C 2.896468 2.487096 1.342101 0.000000 5 C 2.487100 2.896456 2.425391 1.448259 0.000000 6 C 1.481924 2.546446 2.818071 2.425394 1.342100 7 H 1.125571 2.166979 3.294093 3.681029 3.206542 8 H 2.168292 1.125331 2.122110 3.213416 3.687813 9 H 3.527357 2.191442 1.101306 2.133574 3.438482 10 H 3.995629 3.495381 2.138344 1.100569 2.185786 11 H 3.495383 3.995612 3.392952 2.185783 1.100568 12 H 2.191440 3.527350 3.919321 3.438484 2.133574 13 H 2.167052 1.125594 2.119665 3.204931 3.678380 14 H 1.125353 2.168371 3.295043 3.685212 3.211830 15 C 5.045668 4.691996 4.103495 3.928328 4.327779 16 C 4.346988 4.105920 4.009481 4.162099 4.391222 17 C 4.104070 4.348597 4.458256 4.390415 4.162812 18 C 4.690382 5.047031 4.821059 4.326957 3.929067 19 O 5.226744 5.228120 4.627026 4.064763 4.065556 20 H 4.508773 4.017687 4.081247 4.559393 4.979322 21 H 4.015686 4.510240 4.943345 4.978528 4.559961 22 O 5.193296 5.809567 5.610126 4.919627 4.215379 23 O 5.808416 5.194775 4.352448 4.214727 4.920378 6 7 8 9 10 6 C 0.000000 7 H 2.119839 0.000000 8 H 3.297300 2.884882 0.000000 9 H 3.919322 4.195296 2.506875 0.000000 10 H 3.392955 4.753499 4.136002 2.496291 0.000000 11 H 2.138341 4.127640 4.761802 4.312161 2.462546 12 H 1.101305 2.504686 4.199040 5.020530 4.312164 13 H 3.291814 2.253392 1.800763 2.505895 4.126238 14 H 2.121937 1.800763 2.257497 4.196487 4.758694 15 C 4.821659 6.169700 4.353319 4.323484 4.009522 16 C 4.458901 5.442430 3.527456 4.348669 4.606274 17 C 4.010051 5.155322 3.935728 5.067689 4.953624 18 C 4.104035 5.739190 4.907769 5.486526 4.655344 19 O 4.627577 6.325234 5.107402 5.078118 4.085524 20 H 4.944011 5.537357 3.197813 4.232580 5.058512 21 H 4.081713 4.942927 4.057615 5.637059 5.690956 22 O 4.352920 6.139735 5.815867 6.382848 5.214116 23 O 5.610666 6.908453 4.876241 4.291583 4.029655 11 12 13 14 15 11 H 0.000000 12 H 2.496287 0.000000 13 H 4.750327 4.192710 0.000000 14 H 4.134622 2.508073 2.887381 0.000000 15 C 4.657281 5.487867 5.741482 4.902083 0.000000 16 C 4.955451 5.069145 5.158541 3.929919 1.497295 17 C 4.608115 4.350232 5.444822 3.521643 2.303703 18 C 4.011610 4.325030 6.170918 4.347880 2.272694 19 O 4.087647 5.079497 6.326460 5.101876 1.409185 20 H 5.692620 5.638446 4.947210 4.052292 2.267928 21 H 5.060119 4.234100 5.539814 3.192520 3.379207 22 O 4.031688 4.293100 6.908930 4.871510 3.403838 23 O 5.215867 6.384019 6.141998 5.810431 1.216751 16 17 18 19 20 16 C 0.000000 17 C 1.348688 0.000000 18 C 2.303704 1.497295 0.000000 19 O 2.356154 2.356154 1.409186 0.000000 20 H 1.090227 2.216461 3.379208 3.382677 0.000000 21 H 2.216460 1.090227 2.267930 3.382679 2.761278 22 O 3.504486 2.506874 1.216750 2.241686 4.564766 23 O 2.506873 3.504485 3.403840 2.241686 2.925562 21 22 23 21 H 0.000000 22 O 2.925567 0.000000 23 O 4.564764 4.446547 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): 1.1074832 0.5483317 0.4753824 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 435.6209850073 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000565 0.000000 0.000170 Rot= 1.000000 0.000001 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) = -0.936866102959E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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 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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=9.10D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.64D-06 Max=2.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=4.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.22D-08 Max=6.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.08D-08 Max=1.03D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.73D-09 Max=2.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000219255 0.000000089 0.000083651 2 6 0.000226559 -0.000000429 0.000088727 3 6 0.000194389 0.000000549 0.000065638 4 6 0.000172951 -0.000000312 0.000050732 5 6 0.000176216 0.000000152 0.000053116 6 6 0.000196721 -0.000000469 0.000067943 7 1 0.000017960 0.000000353 0.000008527 8 1 0.000021716 -0.000000256 0.000006963 9 1 0.000016003 0.000000036 0.000005256 10 1 0.000012900 0.000000135 0.000002660 11 1 0.000013532 -0.000000057 0.000003343 12 1 0.000016576 0.000000001 0.000005732 13 1 0.000018124 0.000000688 0.000010571 14 1 0.000019293 -0.000000389 0.000006276 15 6 -0.000156337 0.000000999 -0.000054139 16 6 -0.000232051 -0.000001356 -0.000097848 17 6 -0.000231793 0.000001240 -0.000097721 18 6 -0.000155969 -0.000001002 -0.000054000 19 8 -0.000145025 0.000000009 -0.000036005 20 1 -0.000024373 0.000001441 -0.000008711 21 1 -0.000024328 -0.000001430 -0.000008715 22 8 -0.000175769 -0.000002039 -0.000050868 23 8 -0.000176547 0.000002047 -0.000051127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232051 RMS 0.000088550 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 34 Maximum DWI gradient std dev = 0.003652959 at pt 286 Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 16.82283 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-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 2.877685 0.760805 -0.343590 2 6 0 2.879616 -0.760906 -0.342195 3 6 0 2.110951 -1.409058 0.746444 4 6 0 1.451107 -0.724141 1.693397 5 6 0 1.452015 0.724113 1.694000 6 6 0 2.111699 1.408997 0.746912 7 1 0 3.940243 1.127965 -0.288071 8 1 0 2.475659 -1.130159 -1.325456 9 1 0 2.118964 -2.510285 0.736434 10 1 0 0.892011 -1.231267 2.494318 11 1 0 0.894427 1.231269 2.495950 12 1 0 2.120968 2.510222 0.737737 13 1 0 3.942842 -1.125376 -0.281415 14 1 0 2.468551 1.127349 -1.325754 15 6 0 -1.815971 -1.136319 -0.479785 16 6 0 -1.032601 -0.674345 -1.669243 17 6 0 -1.032498 0.674340 -1.669209 18 6 0 -1.815837 1.136376 -0.479754 19 8 0 -2.280483 0.000045 0.212099 20 1 0 -0.572116 -1.380675 -2.360363 21 1 0 -0.571881 1.380631 -2.360281 22 8 0 -2.113254 2.223311 -0.020857 23 8 0 -2.113472 -2.223233 -0.020892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521712 0.000000 3 C 2.546440 1.481919 0.000000 4 C 2.896465 2.487092 1.342098 0.000000 5 C 2.487098 2.896449 2.425382 1.448254 0.000000 6 C 1.481919 2.546435 2.818055 2.425385 1.342097 7 H 1.125574 2.166954 3.294391 3.681346 3.206708 8 H 2.168278 1.125313 2.122160 3.213725 3.688262 9 H 3.527341 2.191429 1.101302 2.133571 3.438471 10 H 3.995620 3.495372 2.138338 1.100563 2.185777 11 H 3.495374 3.995598 3.392938 2.185775 1.100562 12 H 2.191426 3.527332 3.919302 3.438473 2.133570 13 H 2.167049 1.125603 2.119621 3.204625 3.677920 14 H 1.125340 2.168379 3.294729 3.684899 3.211675 15 C 5.064389 4.712580 4.122953 3.945429 4.343533 16 C 4.371196 4.132069 4.032030 4.180746 4.409127 17 C 4.129683 4.373275 4.478527 4.408079 4.181681 18 C 4.710493 5.066150 4.837609 4.342468 3.946394 19 O 5.243495 5.245275 4.642821 4.079639 4.080667 20 H 4.533701 4.046180 4.105108 4.577930 4.996509 21 H 4.043604 4.535601 4.963033 4.995483 4.578686 22 O 5.210811 5.825595 5.623768 4.932627 4.230777 23 O 5.824111 5.212731 4.370062 4.229928 4.933599 6 7 8 9 10 6 C 0.000000 7 H 2.119845 0.000000 8 H 3.297649 2.884492 0.000000 9 H 3.919303 4.195656 2.506665 0.000000 10 H 3.392943 4.753880 4.136283 2.496289 0.000000 11 H 2.138334 4.127764 4.762329 4.312147 2.462537 12 H 1.101301 2.504531 4.199397 5.020507 4.312151 13 H 3.291442 2.253352 1.800741 2.506097 4.125952 14 H 2.121936 1.800739 2.257519 4.196095 4.758308 15 C 4.838389 6.188516 4.374161 4.341738 4.023366 16 C 4.479368 5.466730 3.554412 4.369247 4.620556 17 C 4.032783 5.180875 3.959993 5.085339 4.966894 18 C 4.123660 5.759276 4.926390 5.500900 4.667256 19 O 4.643536 6.341908 5.124677 5.092329 4.097484 20 H 4.963899 5.563187 3.228424 4.255359 5.072862 21 H 4.105734 4.971635 4.081964 5.654159 5.703694 22 O 4.370675 6.157597 5.831454 6.394692 5.224158 23 O 5.624473 6.924549 4.894570 4.309229 4.042674 11 12 13 14 15 11 H 0.000000 12 H 2.496284 0.000000 13 H 4.749776 4.192311 0.000000 14 H 4.134499 2.508215 2.887724 0.000000 15 C 4.669768 5.502645 5.762239 4.919043 0.000000 16 C 4.969269 5.087240 5.185029 3.952487 1.497297 17 C 4.622960 4.371292 5.469823 3.546904 2.303703 18 C 4.026084 4.343750 6.190092 4.367125 2.272695 19 O 4.100237 5.094119 6.343493 5.117531 1.409183 20 H 5.705855 5.655971 4.977153 4.075078 2.267920 21 H 5.074973 4.257361 5.566370 3.221587 3.379211 22 O 4.045319 4.311196 6.925164 4.888438 3.403836 23 O 5.226427 6.396217 6.160528 5.824432 1.216747 16 17 18 19 20 16 C 0.000000 17 C 1.348685 0.000000 18 C 2.303704 1.497297 0.000000 19 O 2.356153 2.356153 1.409185 0.000000 20 H 1.090228 2.216469 3.379212 3.382671 0.000000 21 H 2.216467 1.090228 2.267922 3.382673 2.761306 22 O 3.504482 2.506871 1.216746 2.241683 4.564768 23 O 2.506870 3.504481 3.403838 2.241683 2.925544 21 22 23 21 H 0.000000 22 O 2.925550 0.000000 23 O 4.564766 4.446544 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): 1.1071594 0.5440403 0.4722132 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 435.1537573831 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000576 0.000000 0.000168 Rot= 1.000000 0.000001 0.000006 -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) = -0.937411374260E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-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 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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=9.11D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.63D-06 Max=2.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.17D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.19D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.07D-08 Max=1.03D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.72D-09 Max=2.09D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000213639 0.000000150 0.000081101 2 6 0.000222869 -0.000000847 0.000087573 3 6 0.000183456 0.000001024 0.000058991 4 6 0.000156418 -0.000000630 0.000039689 5 6 0.000160595 0.000000416 0.000042750 6 6 0.000186369 -0.000000879 0.000062135 7 1 0.000017269 0.000000447 0.000008554 8 1 0.000022295 -0.000000198 0.000007249 9 1 0.000015077 0.000000082 0.000004667 10 1 0.000011268 0.000000271 0.000001119 11 1 0.000012014 -0.000000116 0.000002079 12 1 0.000015802 -0.000000030 0.000005295 13 1 0.000017141 0.000000956 0.000011142 14 1 0.000019108 -0.000000534 0.000006070 15 6 -0.000148361 0.000000926 -0.000049412 16 6 -0.000218985 -0.000001313 -0.000089645 17 6 -0.000218679 0.000001181 -0.000089489 18 6 -0.000147929 -0.000000928 -0.000049248 19 8 -0.000138671 0.000000006 -0.000032692 20 1 -0.000022926 0.000001387 -0.000007890 21 1 -0.000022876 -0.000001374 -0.000007894 22 8 -0.000166995 -0.000002029 -0.000045921 23 8 -0.000167897 0.000002031 -0.000046225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222869 RMS 0.000083743 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 36 Maximum DWI gradient std dev = 0.003995422 at pt 67 Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 17.08164 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-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 2.889718 0.760807 -0.339064 2 6 0 2.892242 -0.760898 -0.337248 3 6 0 2.121133 -1.409049 0.749656 4 6 0 1.459579 -0.724142 1.695420 5 6 0 1.460761 0.724107 1.696220 6 6 0 2.122100 1.408991 0.750291 7 1 0 3.952073 1.128366 -0.282310 8 1 0 2.490993 -1.130566 -1.321442 9 1 0 2.128901 -2.510273 0.739463 10 1 0 0.898801 -1.231268 2.495156 11 1 0 0.901949 1.231258 2.497314 12 1 0 2.131501 2.510211 0.741209 13 1 0 3.955460 -1.124936 -0.273626 14 1 0 2.481704 1.126950 -1.321832 15 6 0 -1.824284 -1.136320 -0.482421 16 6 0 -1.044632 -0.674348 -1.674322 17 6 0 -1.044510 0.674335 -1.674279 18 6 0 -1.824124 1.136376 -0.482380 19 8 0 -2.286474 0.000046 0.211009 20 1 0 -0.586497 -1.380694 -2.366988 21 1 0 -0.586217 1.380638 -2.366886 22 8 0 -2.120280 2.223310 -0.022675 23 8 0 -2.120540 -2.223231 -0.022725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521708 0.000000 3 C 2.546431 1.481914 0.000000 4 C 2.896462 2.487089 1.342096 0.000000 5 C 2.487096 2.896441 2.425372 1.448249 0.000000 6 C 1.481915 2.546424 2.818040 2.425378 1.342094 7 H 1.125575 2.166928 3.294809 3.681810 3.206968 8 H 2.168258 1.125297 2.122215 3.214102 3.688831 9 H 3.527326 2.191417 1.101298 2.133567 3.438460 10 H 3.995612 3.495364 2.138334 1.100558 2.185770 11 H 3.495366 3.995584 3.392925 2.185766 1.100556 12 H 2.191414 3.527314 3.919283 3.438464 2.133566 13 H 2.167053 1.125613 2.119571 3.204248 3.677334 14 H 1.125331 2.168390 3.294293 3.684439 3.211424 15 C 5.083450 4.733671 4.142308 3.961899 4.358806 16 C 4.395645 4.158634 4.054322 4.198656 4.426423 17 C 4.155530 4.398359 4.498584 4.425050 4.199896 18 C 4.730951 5.085747 4.854087 4.357413 3.963172 19 O 5.260636 5.262957 4.658615 4.094000 4.095349 20 H 4.558791 4.074999 4.128624 4.595720 5.013094 21 H 4.071655 4.561280 4.982463 5.011756 4.596736 22 O 5.228680 5.842074 5.637386 4.945171 4.245711 23 O 5.840140 5.231188 4.387625 4.244589 4.946442 6 7 8 9 10 6 C 0.000000 7 H 2.119862 0.000000 8 H 3.298107 2.883977 0.000000 9 H 3.919284 4.196149 2.506398 0.000000 10 H 3.392931 4.754436 4.136621 2.496288 0.000000 11 H 2.138328 4.127972 4.763000 4.312134 2.462529 12 H 1.101298 2.504310 4.199883 5.020484 4.312139 13 H 3.290958 2.253321 1.800726 2.506357 4.125606 14 H 2.121923 1.800721 2.257535 4.195569 4.757749 15 C 4.855114 6.207669 4.396090 4.359865 4.036109 16 C 4.499693 5.491315 3.582361 4.389567 4.633750 17 C 4.055327 5.206685 3.985216 5.102786 4.979154 18 C 4.143246 5.779667 4.946038 5.515194 4.678225 19 O 4.659557 6.358925 5.143042 5.106516 4.108460 20 H 4.983599 5.589265 3.259858 4.277777 5.086146 21 H 4.129476 5.000517 4.107106 5.671019 5.715486 22 O 4.388437 6.175742 5.848001 6.406497 5.233396 23 O 5.638314 6.940981 4.913941 4.326786 4.054644 11 12 13 14 15 11 H 0.000000 12 H 2.496282 0.000000 13 H 4.749073 4.191779 0.000000 14 H 4.134293 2.508424 2.888197 0.000000 15 C 4.681516 5.517490 5.783526 4.936450 0.000000 16 C 4.982274 5.105294 5.212092 3.975421 1.497298 17 C 4.636923 4.392274 5.495354 3.572571 2.303703 18 C 4.039685 4.362518 6.209727 4.386904 2.272696 19 O 4.112069 5.108868 6.360990 5.133715 1.409182 20 H 5.718320 5.673406 5.007689 4.098107 2.267912 21 H 5.088947 4.280441 5.593431 3.250943 3.379215 22 O 4.058125 4.329374 6.941783 4.905922 3.403835 23 O 5.236366 6.408503 6.179562 5.838839 1.216743 16 17 18 19 20 16 C 0.000000 17 C 1.348683 0.000000 18 C 2.303704 1.497299 0.000000 19 O 2.356152 2.356152 1.409184 0.000000 20 H 1.090229 2.216476 3.379217 3.382666 0.000000 21 H 2.216473 1.090229 2.267915 3.382669 2.761331 22 O 3.504479 2.506870 1.216742 2.241680 4.564771 23 O 2.506868 3.504477 3.403837 2.241680 2.925530 21 22 23 21 H 0.000000 22 O 2.925537 0.000000 23 O 4.564768 4.446541 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): 1.1069305 0.5398061 0.4690620 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 434.6923633830 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000587 0.000000 0.000165 Rot= 1.000000 0.000001 0.000010 -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) = -0.937927650240E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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 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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=9.12D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.63D-06 Max=2.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.15D-07 Max=4.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.16D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.07D-08 Max=1.02D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.72D-09 Max=2.08D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207382 0.000000164 0.000078283 2 6 0.000219166 -0.000001428 0.000086626 3 6 0.000172993 0.000001661 0.000052717 4 6 0.000141171 -0.000001057 0.000029421 5 6 0.000146567 0.000000766 0.000033398 6 6 0.000176646 -0.000001414 0.000057043 7 1 0.000016516 0.000000576 0.000008414 8 1 0.000022991 -0.000000103 0.000007831 9 1 0.000014170 0.000000147 0.000004087 10 1 0.000009853 0.000000460 -0.000000444 11 1 0.000010731 -0.000000183 0.000000920 12 1 0.000015096 -0.000000072 0.000004927 13 1 0.000015886 0.000001339 0.000011721 14 1 0.000018752 -0.000000713 0.000005890 15 6 -0.000140789 0.000000851 -0.000045051 16 6 -0.000206509 -0.000001265 -0.000081997 17 6 -0.000206162 0.000001116 -0.000081820 18 6 -0.000140292 -0.000000858 -0.000044858 19 8 -0.000132670 0.000000003 -0.000029655 20 1 -0.000021538 0.000001328 -0.000007133 21 1 -0.000021487 -0.000001311 -0.000007142 22 8 -0.000158710 -0.000002005 -0.000041407 23 8 -0.000159763 0.000002001 -0.000041771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219166 RMS 0.000079258 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 40 Maximum DWI gradient std dev = 0.004827638 at pt 68 Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 17.34046 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-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 2.902025 0.760811 -0.334479 2 6 0 2.905354 -0.760888 -0.332088 3 6 0 2.131253 -1.409041 0.752682 4 6 0 1.467612 -0.724144 1.696987 5 6 0 1.469169 0.724101 1.698061 6 6 0 2.132524 1.408984 0.753547 7 1 0 3.964117 1.128918 -0.276397 8 1 0 2.507454 -1.131114 -1.317413 9 1 0 2.138723 -2.510261 0.742267 10 1 0 0.904769 -1.231271 2.495265 11 1 0 0.908918 1.231244 2.498145 12 1 0 2.142145 2.510200 0.744623 13 1 0 3.968566 -1.124348 -0.264947 14 1 0 2.495195 1.126399 -1.317936 15 6 0 -1.832609 -1.136321 -0.484954 16 6 0 -1.056596 -0.674351 -1.679230 17 6 0 -1.056450 0.674330 -1.679176 18 6 0 -1.832418 1.136376 -0.484900 19 8 0 -2.292524 0.000047 0.209980 20 1 0 -0.600753 -1.380712 -2.373394 21 1 0 -0.600420 1.380642 -2.373267 22 8 0 -2.127330 2.223307 -0.024401 23 8 0 -2.127640 -2.223228 -0.024469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521705 0.000000 3 C 2.546422 1.481911 0.000000 4 C 2.896461 2.487086 1.342094 0.000000 5 C 2.487095 2.896433 2.425364 1.448245 0.000000 6 C 1.481911 2.546412 2.818026 2.425371 1.342092 7 H 1.125573 2.166898 3.295395 3.682475 3.207355 8 H 2.168231 1.125281 2.122278 3.214577 3.689571 9 H 3.527311 2.191407 1.101295 2.133564 3.438450 10 H 3.995606 3.495358 2.138331 1.100553 2.185763 11 H 3.495360 3.995568 3.392912 2.185757 1.100550 12 H 2.191402 3.527296 3.919264 3.438455 2.133563 13 H 2.167064 1.125625 2.119513 3.203767 3.676567 14 H 1.125324 2.168405 3.293686 3.683775 3.211045 15 C 5.102795 4.755271 4.161529 3.977715 4.373610 16 C 4.420263 4.185609 4.076315 4.215797 4.443112 17 C 4.181532 4.423843 4.518387 4.441294 4.217459 18 C 4.751697 5.105824 4.870467 4.371769 3.979418 19 O 5.278119 5.281174 4.674384 4.107830 4.109620 20 H 4.583966 4.104131 4.151748 4.612723 5.029071 21 H 4.099752 4.587266 5.001592 5.027310 4.614104 22 O 5.246852 5.859010 5.650959 4.957242 4.260199 23 O 5.856460 5.250151 4.405115 4.258697 4.958920 6 7 8 9 10 6 C 0.000000 7 H 2.119895 0.000000 8 H 3.298719 2.883283 0.000000 9 H 3.919266 4.196827 2.506051 0.000000 10 H 3.392921 4.755230 4.137045 2.496289 0.000000 11 H 2.138323 4.128292 4.763878 4.312121 2.462520 12 H 1.101294 2.503998 4.200549 5.020463 4.312128 13 H 3.290312 2.253299 1.800716 2.506703 4.125173 14 H 2.121893 1.800706 2.257546 4.194854 4.756949 15 C 4.871832 6.227105 4.419181 4.377814 4.047710 16 C 4.519865 5.516092 3.611370 4.409566 4.645806 17 C 4.077673 5.232641 4.011472 5.119974 4.990356 18 C 4.162791 5.800288 4.966797 5.529363 4.688211 19 O 4.675642 6.376243 5.162581 5.120637 4.118417 20 H 5.003096 5.615485 3.292163 4.299761 5.098310 21 H 4.152921 5.029435 4.133112 5.687580 5.726280 22 O 4.406210 6.194103 5.865598 6.418228 5.241798 23 O 5.652192 6.957718 4.934421 4.344205 4.065531 11 12 13 14 15 11 H 0.000000 12 H 2.496280 0.000000 13 H 4.748151 4.191060 0.000000 14 H 4.133974 2.508725 2.888853 0.000000 15 C 4.692570 5.532418 5.805357 4.954155 0.000000 16 C 4.994496 5.123316 5.239746 3.998556 1.497300 17 C 4.650036 4.413188 5.521419 3.598478 2.303703 18 C 4.052466 4.381354 6.229820 4.407071 2.272698 19 O 4.123200 5.123768 6.378955 5.150286 1.409181 20 H 5.730035 5.690756 5.038843 4.121223 2.267907 21 H 5.102065 4.303347 5.620997 3.280425 3.379219 22 O 4.070163 4.347657 6.958779 4.923838 3.403833 23 O 5.245726 6.420896 6.199120 5.853517 1.216740 16 17 18 19 20 16 C 0.000000 17 C 1.348681 0.000000 18 C 2.303705 1.497300 0.000000 19 O 2.356151 2.356151 1.409184 0.000000 20 H 1.090230 2.216482 3.379222 3.382663 0.000000 21 H 2.216479 1.090230 2.267910 3.382665 2.761353 22 O 3.504476 2.506870 1.216738 2.241675 4.564774 23 O 2.506868 3.504475 3.403835 2.241675 2.925519 21 22 23 21 H 0.000000 22 O 2.925528 0.000000 23 O 4.564770 4.446536 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): 1.1067956 0.5356320 0.4659320 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 434.2371676491 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000597 0.000000 0.000163 Rot= 1.000000 0.000001 0.000014 -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) = -0.938416866611E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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 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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=9.13D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.62D-06 Max=2.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.13D-07 Max=4.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.14D-08 Max=6.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.07D-08 Max=1.02D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.71D-09 Max=2.08D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000200376 0.000000071 0.000075068 2 6 0.000215580 -0.000002218 0.000085948 3 6 0.000162940 0.000002448 0.000046668 4 6 0.000127073 -0.000001572 0.000019842 5 6 0.000134124 0.000001165 0.000025066 6 6 0.000167541 -0.000002049 0.000052680 7 1 0.000015724 0.000000758 0.000008068 8 1 0.000023879 0.000000054 0.000008808 9 1 0.000013272 0.000000234 0.000003501 10 1 0.000008647 0.000000715 -0.000002059 11 1 0.000009669 -0.000000246 -0.000000111 12 1 0.000014467 -0.000000129 0.000004638 13 1 0.000014260 0.000001881 0.000012336 14 1 0.000018175 -0.000000942 0.000005698 15 6 -0.000133606 0.000000780 -0.000041026 16 6 -0.000194546 -0.000001210 -0.000074853 17 6 -0.000194148 0.000001044 -0.000074646 18 6 -0.000133022 -0.000000786 -0.000040796 19 8 -0.000127032 -0.000000006 -0.000026898 20 1 -0.000020202 0.000001261 -0.000006439 21 1 -0.000020150 -0.000001240 -0.000006450 22 8 -0.000150898 -0.000001965 -0.000037303 23 8 -0.000152121 0.000001953 -0.000037741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215580 RMS 0.000075063 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.006373728 at pt 103 Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 17.59927 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-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 2.914539 0.760815 -0.329876 2 6 0 2.918969 -0.760877 -0.326691 3 6 0 2.141284 -1.409032 0.755506 4 6 0 1.475189 -0.724146 1.698090 5 6 0 1.477267 0.724093 1.699542 6 6 0 2.142982 1.408979 0.756694 7 1 0 3.976292 1.129681 -0.270509 8 1 0 2.525168 -1.131861 -1.313359 9 1 0 2.148371 -2.510249 0.744806 10 1 0 0.909874 -1.231274 2.494612 11 1 0 0.915407 1.231229 2.498496 12 1 0 2.152939 2.510190 0.748014 13 1 0 3.982184 -1.123549 -0.255245 14 1 0 2.508825 1.125634 -1.314076 15 6 0 -1.840939 -1.136324 -0.487383 16 6 0 -1.068471 -0.674356 -1.683957 17 6 0 -1.068296 0.674324 -1.683889 18 6 0 -1.840709 1.136377 -0.487312 19 8 0 -2.298636 0.000048 0.209008 20 1 0 -0.614854 -1.380729 -2.379567 21 1 0 -0.614457 1.380643 -2.379410 22 8 0 -2.134400 2.223304 -0.026035 23 8 0 -2.134772 -2.223225 -0.026128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521701 0.000000 3 C 2.546412 1.481908 0.000000 4 C 2.896460 2.487084 1.342093 0.000000 5 C 2.487094 2.896422 2.425355 1.448242 0.000000 6 C 1.481907 2.546399 2.818012 2.425365 1.342091 7 H 1.125569 2.166863 3.296214 3.683418 3.207916 8 H 2.168195 1.125265 2.122356 3.215199 3.690560 9 H 3.527295 2.191399 1.101291 2.133562 3.438440 10 H 3.995601 3.495352 2.138331 1.100549 2.185757 11 H 3.495354 3.995550 3.392899 2.185749 1.100545 12 H 2.191391 3.527275 3.919247 3.438447 2.133560 13 H 2.167086 1.125638 2.119441 3.203133 3.675538 14 H 1.125321 2.168426 3.292840 3.682829 3.210489 15 C 5.122354 4.777395 4.180578 3.992854 4.387970 16 C 4.444954 4.212995 4.097957 4.232130 4.459205 17 C 4.207589 4.449727 4.537888 4.456772 4.234381 18 C 4.772653 5.126393 4.886714 4.385511 3.995157 19 O 5.295880 5.299941 4.690101 4.121113 4.123515 20 H 4.609128 4.133573 4.174420 4.628895 5.044441 21 H 4.127782 4.613552 5.020368 5.042099 4.630790 22 O 5.265261 5.876416 5.664463 4.968823 4.274271 23 O 5.873014 5.269638 4.422500 4.272234 4.971061 6 7 8 9 10 6 C 0.000000 7 H 2.119948 0.000000 8 H 3.299553 2.882337 0.000000 9 H 3.919249 4.197766 2.505588 0.000000 10 H 3.392912 4.756356 4.137596 2.496292 0.000000 11 H 2.138319 4.128767 4.765056 4.312109 2.462512 12 H 1.101290 2.503559 4.201469 5.020442 4.312119 13 H 3.289434 2.253289 1.800714 2.507171 4.124610 14 H 2.121842 1.800696 2.257554 4.193873 4.755814 15 C 4.888549 6.246757 4.443550 4.395515 4.058112 16 C 4.539877 5.540939 3.641550 4.429160 4.656656 17 C 4.099813 5.258599 4.038883 5.136829 5.000433 18 C 4.182303 5.821043 4.988801 5.543352 4.697164 19 O 4.691802 6.393803 5.183425 5.134641 4.127308 20 H 5.022376 5.641711 3.325428 4.321219 5.109281 21 H 4.176053 5.058203 4.160094 5.703769 5.736008 22 O 4.424001 6.212595 5.884378 6.429841 5.249321 23 O 5.666117 6.974725 4.956114 4.361426 4.075287 11 12 13 14 15 11 H 0.000000 12 H 2.496280 0.000000 13 H 4.746913 4.190074 0.000000 14 H 4.133501 2.509156 2.889764 0.000000 15 C 4.703001 5.547461 5.827761 4.971953 0.000000 16 C 5.005990 5.141331 5.268026 4.021669 1.497301 17 C 4.662356 4.434063 5.548037 3.624395 2.303703 18 C 4.064508 4.400297 6.250376 4.427426 2.272700 19 O 4.133719 5.138857 6.397397 5.167050 1.409180 20 H 5.741039 5.708038 5.070665 4.144213 2.267902 21 H 5.114369 4.326099 5.649085 3.309812 3.379222 22 O 4.081519 4.366088 6.976142 4.942010 3.403830 23 O 5.254576 6.433426 6.219238 5.868275 1.216737 16 17 18 19 20 16 C 0.000000 17 C 1.348679 0.000000 18 C 2.303706 1.497301 0.000000 19 O 2.356150 2.356150 1.409185 0.000000 20 H 1.090232 2.216488 3.379226 3.382660 0.000000 21 H 2.216484 1.090232 2.267905 3.382663 2.761372 22 O 3.504475 2.506871 1.216735 2.241670 4.564777 23 O 2.506868 3.504473 3.403834 2.241670 2.925512 21 22 23 21 H 0.000000 22 O 2.925522 0.000000 23 O 4.564773 4.446529 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): 1.1067540 0.5315206 0.4628263 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 433.7885302695 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000607 0.000000 0.000161 Rot= 1.000000 0.000002 0.000018 -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) = -0.938880780016E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-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 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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=9.14D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.62D-06 Max=2.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.11D-07 Max=4.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.11D-08 Max=6.93D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.07D-08 Max=1.02D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.71D-09 Max=2.07D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000192487 -0.000000228 0.000071260 2 6 0.000212325 -0.000003293 0.000085621 3 6 0.000153253 0.000003386 0.000040658 4 6 0.000113952 -0.000002166 0.000010840 5 6 0.000123261 0.000001595 0.000017773 6 6 0.000159079 -0.000002757 0.000049103 7 1 0.000014903 0.000001008 0.000007464 8 1 0.000025085 0.000000315 0.000010364 9 1 0.000012370 0.000000354 0.000002885 10 1 0.000007643 0.000001056 -0.000003775 11 1 0.000008818 -0.000000290 -0.000000971 12 1 0.000013921 -0.000000205 0.000004440 13 1 0.000012088 0.000002671 0.000013028 14 1 0.000017318 -0.000001248 0.000005458 15 6 -0.000126780 0.000000709 -0.000037309 16 6 -0.000183031 -0.000001148 -0.000068162 17 6 -0.000182567 0.000000967 -0.000067919 18 6 -0.000126103 -0.000000719 -0.000037031 19 8 -0.000121763 -0.000000011 -0.000024402 20 1 -0.000018909 0.000001188 -0.000005801 21 1 -0.000018858 -0.000001161 -0.000005819 22 8 -0.000143536 -0.000001905 -0.000033585 23 8 -0.000144956 0.000001881 -0.000034121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212325 RMS 0.000071139 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 8 Maximum DWI gradient std dev = 0.009005405 at pt 104 Point Number: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 17.85808 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-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 2.927166 0.760818 -0.325312 2 6 0 2.933121 -0.760862 -0.321017 3 6 0 2.151187 -1.409023 0.758108 4 6 0 1.482286 -0.724149 1.698709 5 6 0 1.485093 0.724085 1.700695 6 6 0 2.153489 1.408973 0.759750 7 1 0 3.988483 1.130742 -0.264900 8 1 0 2.544334 -1.132894 -1.309260 9 1 0 2.157765 -2.510236 0.747026 10 1 0 0.914053 -1.231276 2.493149 11 1 0 0.921521 1.231211 2.498442 12 1 0 2.163945 2.510179 0.751432 13 1 0 3.996360 -1.122445 -0.244317 14 1 0 2.522311 1.124564 -1.310265 15 6 0 -1.849265 -1.136326 -0.489707 16 6 0 -1.080232 -0.674361 -1.688493 17 6 0 -1.080022 0.674317 -1.688409 18 6 0 -1.848989 1.136377 -0.489616 19 8 0 -2.304808 0.000049 0.208088 20 1 0 -0.628767 -1.380747 -2.385493 21 1 0 -0.628292 1.380642 -2.385298 22 8 0 -2.141489 2.223301 -0.027582 23 8 0 -2.141935 -2.223221 -0.027706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521698 0.000000 3 C 2.546400 1.481906 0.000000 4 C 2.896458 2.487080 1.342092 0.000000 5 C 2.487093 2.896407 2.425346 1.448238 0.000000 6 C 1.481904 2.546384 2.817998 2.425360 1.342089 7 H 1.125561 2.166819 3.297364 3.684753 3.208722 8 H 2.168147 1.125250 2.122456 3.216037 3.691909 9 H 3.527277 2.191393 1.101288 2.133560 3.438431 10 H 3.995596 3.495348 2.138332 1.100546 2.185752 11 H 3.495349 3.995527 3.392886 2.185740 1.100540 12 H 2.191381 3.527250 3.919229 3.438440 2.133558 13 H 2.167122 1.125656 2.119350 3.202273 3.674127 14 H 1.125322 2.168458 3.291651 3.681483 3.209686 15 C 5.142031 4.800068 4.199408 4.007280 4.401925 16 C 4.469591 4.240811 4.119181 4.247602 4.474723 17 C 4.233565 4.476027 4.557023 4.471432 4.250685 18 C 4.793715 5.147477 4.902784 4.398605 4.010431 19 O 5.313835 5.319290 4.705730 4.133824 4.137083 20 H 4.634146 4.163336 4.196567 4.644177 5.059216 21 H 4.155600 4.640147 5.038723 5.056066 4.646806 22 O 5.283821 5.894319 5.677865 4.979888 4.287970 23 O 5.889724 5.289681 4.439743 4.285173 4.982903 6 7 8 9 10 6 C 0.000000 7 H 2.120029 0.000000 8 H 3.300705 2.881025 0.000000 9 H 3.919232 4.199076 2.504958 0.000000 10 H 3.392904 4.757950 4.138334 2.496298 0.000000 11 H 2.138316 4.129456 4.766666 4.312097 2.462504 12 H 1.101287 2.502942 4.202753 5.020421 4.312111 13 H 3.288222 2.253295 1.800720 2.507818 4.123855 14 H 2.121763 1.800690 2.257566 4.192506 4.754202 15 C 4.905276 6.266534 4.469384 4.412871 4.067232 16 C 4.559729 5.565688 3.673084 4.448237 4.666204 17 C 4.121747 5.284359 4.067644 5.153250 5.009297 18 C 4.201792 5.841799 5.012255 5.557081 4.705006 19 O 4.708058 6.411529 5.205774 5.148451 4.135062 20 H 5.041433 5.667759 3.359804 4.342026 5.118964 21 H 4.198861 5.086566 4.188231 5.719484 5.744580 22 O 4.441830 6.231096 5.904547 6.441271 5.255904 23 O 5.680105 6.991950 4.979188 4.378357 4.083838 11 12 13 14 15 11 H 0.000000 12 H 2.496281 0.000000 13 H 4.745213 4.188702 0.000000 14 H 4.132813 2.509771 2.891041 0.000000 15 C 4.712910 5.562669 5.850790 4.989551 0.000000 16 C 5.016836 5.159381 5.296999 4.044441 1.497302 17 C 4.673973 4.454945 5.575250 3.650003 2.303703 18 C 4.075931 4.419408 6.271408 4.447681 2.272703 19 O 4.143752 5.154195 6.416337 5.183726 1.409179 20 H 5.751395 5.725281 5.103250 4.166773 2.267898 21 H 5.125931 4.348738 5.677733 3.338798 3.379226 22 O 4.092318 4.384737 6.993867 4.960194 3.403828 23 O 5.263011 6.446141 6.239975 5.882841 1.216734 16 17 18 19 20 16 C 0.000000 17 C 1.348678 0.000000 18 C 2.303707 1.497302 0.000000 19 O 2.356149 2.356149 1.409185 0.000000 20 H 1.090234 2.216493 3.379231 3.382658 0.000000 21 H 2.216489 1.090234 2.267902 3.382661 2.761388 22 O 3.504474 2.506872 1.216731 2.241665 4.564781 23 O 2.506870 3.504471 3.403833 2.241664 2.925509 21 22 23 21 H 0.000000 22 O 2.925520 0.000000 23 O 4.564776 4.446521 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): 1.1068048 0.5274750 0.4597483 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 433.3468619819 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000616 0.000000 0.000159 Rot= 1.000000 0.000003 0.000021 -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) = -0.939321044546E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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 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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.51D-04 Max=5.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=9.15D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=2.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.10D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.09D-08 Max=6.93D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.06D-08 Max=1.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.71D-09 Max=2.06D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000183544 -0.000000880 0.000066556 2 6 0.000209755 -0.000004774 0.000085755 3 6 0.000143907 0.000004483 0.000034404 4 6 0.000101594 -0.000002819 0.000002279 5 6 0.000114024 0.000002001 0.000011585 6 6 0.000151319 -0.000003498 0.000046383 7 1 0.000014022 0.000001328 0.000006520 8 1 0.000026811 0.000000778 0.000012840 9 1 0.000011445 0.000000526 0.000002205 10 1 0.000006840 0.000001526 -0.000005672 11 1 0.000008170 -0.000000297 -0.000001598 12 1 0.000013479 -0.000000315 0.000004357 13 1 0.000009040 0.000003858 0.000013842 14 1 0.000016119 -0.000001692 0.000005171 15 6 -0.000120295 0.000000641 -0.000033883 16 6 -0.000171917 -0.000001077 -0.000061889 17 6 -0.000171378 0.000000886 -0.000061598 18 6 -0.000119505 -0.000000648 -0.000033542 19 8 -0.000116861 -0.000000026 -0.000022155 20 1 -0.000017654 0.000001108 -0.000005219 21 1 -0.000017606 -0.000001073 -0.000005240 22 8 -0.000136602 -0.000001824 -0.000030223 23 8 -0.000138252 0.000001788 -0.000030876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209755 RMS 0.000067479 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 7 Maximum DWI gradient std dev = 0.013362675 at pt 104 Point Number: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 18.11689 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-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 2.939776 0.760820 -0.320872 2 6 0 2.947867 -0.760843 -0.315007 3 6 0 2.160909 -1.409014 0.760453 4 6 0 1.488863 -0.724152 1.698820 5 6 0 1.492703 0.724076 1.701564 6 6 0 2.164075 1.408969 0.762744 7 1 0 4.000530 1.132230 -0.259943 8 1 0 2.565258 -1.134342 -1.305087 9 1 0 2.166785 -2.510222 0.748843 10 1 0 0.917209 -1.231278 2.490800 11 1 0 0.927410 1.231188 2.498094 12 1 0 2.175255 2.510168 0.754957 13 1 0 4.011164 -1.120898 -0.231857 14 1 0 2.535243 1.123050 -1.306523 15 6 0 -1.857579 -1.136329 -0.491927 16 6 0 -1.091848 -0.674367 -1.692828 17 6 0 -1.091596 0.674310 -1.692721 18 6 0 -1.857246 1.136378 -0.491809 19 8 0 -2.311042 0.000050 0.207215 20 1 0 -0.642450 -1.380763 -2.391154 21 1 0 -0.641880 1.380638 -2.390911 22 8 0 -2.148591 2.223296 -0.029043 23 8 0 -2.149129 -2.223217 -0.029208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521695 0.000000 3 C 2.546385 1.481905 0.000000 4 C 2.896454 2.487074 1.342093 0.000000 5 C 2.487090 2.896385 2.425337 1.448236 0.000000 6 C 1.481902 2.546362 2.817985 2.425356 1.342088 7 H 1.125547 2.166762 3.298990 3.686649 3.209875 8 H 2.168083 1.125234 2.122593 3.217195 3.693785 9 H 3.527254 2.191391 1.101285 2.133560 3.438422 10 H 3.995588 3.495344 2.138335 1.100544 2.185748 11 H 3.495343 3.995493 3.392872 2.185732 1.100535 12 H 2.191373 3.527217 3.919212 3.438435 2.133557 13 H 2.167177 1.125679 2.119230 3.201081 3.672151 14 H 1.125329 2.168505 3.289964 3.679559 3.208529 15 C 5.161690 4.823340 4.217945 4.020937 4.415529 16 C 4.493997 4.269094 4.139893 4.262138 4.489704 17 C 4.259273 4.502779 4.575706 4.485199 4.266409 18 C 4.814735 5.169121 4.918612 4.410994 4.025299 19 O 5.331860 5.339270 4.721216 4.145918 4.150394 20 H 4.658839 4.193455 4.218085 4.658489 5.073418 21 H 4.183001 4.667076 5.056568 5.069133 4.662175 22 O 5.302403 5.912761 5.691113 4.990394 4.301358 23 O 5.906479 5.310329 4.456783 4.297472 4.994502 6 7 8 9 10 6 C 0.000000 7 H 2.120151 0.000000 8 H 3.302318 2.879181 0.000000 9 H 3.919216 4.200920 2.504088 0.000000 10 H 3.392897 4.760213 4.139351 2.496307 0.000000 11 H 2.138313 4.130451 4.768906 4.312085 2.462498 12 H 1.101283 2.502071 4.204562 5.020400 4.312105 13 H 3.286517 2.253328 1.800735 2.508730 4.122815 14 H 2.121646 1.800688 2.257592 4.190579 4.751900 15 C 4.922036 6.286304 4.496968 4.429741 4.074939 16 C 4.579427 5.590104 3.706257 4.466633 4.674313 17 C 4.143479 5.309640 4.098056 5.169093 5.016812 18 C 4.221283 5.862364 5.037473 5.570433 4.711619 19 O 4.724440 6.429309 5.229934 5.161953 4.141562 20 H 5.060262 5.693369 3.395534 4.362002 5.127217 21 H 4.221342 5.114166 4.217804 5.734583 5.751866 22 O 4.459724 6.249434 5.926415 6.452423 5.261447 23 O 5.694180 7.009320 5.003895 4.394866 4.091065 11 12 13 14 15 11 H 0.000000 12 H 2.496284 0.000000 13 H 4.742834 4.186765 0.000000 14 H 4.131819 2.510655 2.892845 0.000000 15 C 4.722449 5.578119 5.874523 5.006520 0.000000 16 C 5.027163 5.177535 5.326777 4.066414 1.497303 17 C 4.685021 4.475915 5.603128 3.674843 2.303703 18 C 4.086908 4.438782 6.292940 4.467426 2.272706 19 O 4.153481 5.169872 6.435806 5.199905 1.409178 20 H 5.761206 5.742545 5.136751 4.188464 2.267896 21 H 5.136864 4.371335 5.707014 3.366951 3.379229 22 O 4.102741 4.403703 7.011943 4.978031 3.403825 23 O 5.271172 6.459113 6.261420 5.896810 1.216731 16 17 18 19 20 16 C 0.000000 17 C 1.348677 0.000000 18 C 2.303709 1.497303 0.000000 19 O 2.356148 2.356148 1.409187 0.000000 20 H 1.090236 2.216498 3.379236 3.382657 0.000000 21 H 2.216492 1.090236 2.267899 3.382660 2.761401 22 O 3.504474 2.506875 1.216728 2.241659 4.564786 23 O 2.506872 3.504470 3.403831 2.241657 2.925508 21 22 23 21 H 0.000000 22 O 2.925521 0.000000 23 O 4.564779 4.446513 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): 1.1069475 0.5234996 0.4567025 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 432.9127436049 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000625 -0.000001 0.000158 Rot= 1.000000 0.000004 0.000025 -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) = -0.939739341642E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-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 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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.51D-04 Max=5.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=9.16D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.08D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.06D-08 Max=6.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.06D-08 Max=1.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.70D-09 Max=2.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000173359 -0.000002110 0.000060456 2 6 0.000208424 -0.000006850 0.000086471 3 6 0.000134938 0.000005753 0.000027467 4 6 0.000089710 -0.000003474 -0.000006018 5 6 0.000106509 0.000002290 0.000006639 6 6 0.000144399 -0.000004227 0.000044623 7 1 0.000012917 0.000001672 0.000005099 8 1 0.000029405 0.000001640 0.000016866 9 1 0.000010477 0.000000798 0.000001406 10 1 0.000006260 0.000002194 -0.000007875 11 1 0.000007713 -0.000000246 -0.000001916 12 1 0.000013171 -0.000000494 0.000004423 13 1 0.000004486 0.000005713 0.000014830 14 1 0.000014525 -0.000002410 0.000004944 15 6 -0.000114138 0.000000575 -0.000030730 16 6 -0.000161178 -0.000000995 -0.000056012 17 6 -0.000160549 0.000000801 -0.000055660 18 6 -0.000113207 -0.000000576 -0.000030314 19 8 -0.000112322 -0.000000044 -0.000020132 20 1 -0.000016432 0.000001021 -0.000004687 21 1 -0.000016391 -0.000000974 -0.000004714 22 8 -0.000130085 -0.000001725 -0.000027174 23 8 -0.000131993 0.000001669 -0.000027992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208424 RMS 0.000064103 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 8 Maximum DWI gradient std dev = 0.020686975 at pt 105 Point Number: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 18.37569 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-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 2.952173 0.760816 -0.316679 2 6 0 2.963289 -0.760815 -0.308570 3 6 0 2.170366 -1.409003 0.762492 4 6 0 1.494854 -0.724155 1.698378 5 6 0 1.500170 0.724065 1.702212 6 6 0 2.174776 1.408964 0.765719 7 1 0 4.012192 1.134332 -0.256188 8 1 0 2.588395 -1.136391 -1.300796 9 1 0 2.175251 -2.510205 0.750131 10 1 0 0.919185 -1.231276 2.487447 11 1 0 0.933284 1.231159 2.497612 12 1 0 2.187007 2.510153 0.758701 13 1 0 4.026698 -1.118697 -0.217407 14 1 0 2.547017 1.120883 -1.302884 15 6 0 -1.865861 -1.136332 -0.494040 16 6 0 -1.103276 -0.674374 -1.696943 17 6 0 -1.102971 0.674302 -1.696808 18 6 0 -1.865457 1.136378 -0.493888 19 8 0 -2.317332 0.000049 0.206384 20 1 0 -0.655844 -1.380779 -2.396526 21 1 0 -0.655160 1.380633 -2.396223 22 8 0 -2.155695 2.223291 -0.030421 23 8 0 -2.156344 -2.223212 -0.030639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521693 0.000000 3 C 2.546360 1.481907 0.000000 4 C 2.896441 2.487063 1.342094 0.000000 5 C 2.487083 2.896348 2.425328 1.448235 0.000000 6 C 1.481900 2.546329 2.817973 2.425355 1.342088 7 H 1.125528 2.166685 3.301300 3.689348 3.211526 8 H 2.167997 1.125217 2.122787 3.218822 3.696428 9 H 3.527218 2.191396 1.101282 2.133561 3.438414 10 H 3.995572 3.495340 2.138343 1.100543 2.185748 11 H 3.495336 3.995440 3.392856 2.185724 1.100530 12 H 2.191370 3.527168 3.919194 3.438433 2.133558 13 H 2.167262 1.125712 2.119068 3.199395 3.669339 14 H 1.125345 2.168578 3.287548 3.676790 3.206861 15 C 5.181128 4.847278 4.236078 4.033732 4.428856 16 C 4.517916 4.297907 4.159956 4.275624 4.504200 17 C 4.284442 4.530038 4.593807 4.497963 4.281607 18 C 4.835496 5.191385 4.934099 4.422591 4.039840 19 O 5.349771 5.359949 4.736467 4.157316 4.163534 20 H 4.682946 4.223984 4.238827 4.671712 5.087083 21 H 4.209694 4.694387 5.073770 5.081185 4.676932 22 O 5.320818 5.931800 5.704128 5.000269 4.314516 23 O 5.923107 5.331651 4.473524 4.309051 5.005928 6 7 8 9 10 6 C 0.000000 7 H 2.120333 0.000000 8 H 3.304602 2.876557 0.000000 9 H 3.919200 4.203531 2.502869 0.000000 10 H 3.392893 4.763436 4.140779 2.496323 0.000000 11 H 2.138310 4.131884 4.772063 4.312073 2.462496 12 H 1.101280 2.500836 4.207127 5.020379 4.312103 13 H 3.284086 2.253409 1.800766 2.510036 4.121353 14 H 2.121479 1.800692 2.257654 4.187825 4.748589 15 C 4.938853 6.305870 4.526727 4.445906 4.081024 16 C 4.598981 5.613840 3.741501 4.484104 4.680770 17 C 4.165021 5.334033 4.130572 5.184143 5.022781 18 C 4.240802 5.882454 5.064917 5.583232 4.716818 19 O 4.740984 6.446971 5.256353 5.174972 4.146619 20 H 5.078865 5.718163 3.432993 4.380885 5.133834 21 H 4.243491 5.140485 4.249237 5.748859 5.757678 22 O 4.477717 6.267347 5.950438 6.463152 5.265793 23 O 5.708370 7.026721 5.030610 4.410746 4.096776 11 12 13 14 15 11 H 0.000000 12 H 2.496290 0.000000 13 H 4.739447 4.183993 0.000000 14 H 4.130383 2.511934 2.895415 0.000000 15 C 4.731829 5.593921 5.899075 5.022225 0.000000 16 C 5.037154 5.195898 5.357525 4.086914 1.497303 17 C 4.695699 4.497091 5.631783 3.698247 2.303703 18 C 4.097683 4.458554 6.315006 4.486050 2.272710 19 O 4.163155 5.186014 6.455843 5.214983 1.409178 20 H 5.770626 5.759914 5.171407 4.208644 2.267895 21 H 5.147340 4.394004 5.737044 3.393641 3.379232 22 O 4.113036 4.423129 7.030350 4.994995 3.403823 23 O 5.279255 6.472442 6.283697 5.909585 1.216729 16 17 18 19 20 16 C 0.000000 17 C 1.348676 0.000000 18 C 2.303711 1.497303 0.000000 19 O 2.356148 2.356147 1.409189 0.000000 20 H 1.090238 2.216503 3.379241 3.382656 0.000000 21 H 2.216495 1.090238 2.267897 3.382660 2.761412 22 O 3.504474 2.506878 1.216724 2.241652 4.564791 23 O 2.506875 3.504469 3.403831 2.241649 2.925511 21 22 23 21 H 0.000000 22 O 2.925525 0.000000 23 O 4.564782 4.446503 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): 1.1071816 0.5196023 0.4536962 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 432.4871793995 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000631 -0.000001 0.000156 Rot= 1.000000 0.000006 0.000028 -0.000004 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) = -0.940137616059E-01 A.U. after 11 cycles NFock= 10 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 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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.51D-04 Max=5.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=9.17D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.06D-07 Max=4.14D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.04D-08 Max=6.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.06D-08 Max=1.00D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.70D-09 Max=2.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000161744 -0.000004255 0.000052111 2 6 0.000209250 -0.000009799 0.000087822 3 6 0.000126477 0.000007232 0.000019141 4 6 0.000077933 -0.000004048 -0.000014262 5 6 0.000100891 0.000002316 0.000003155 6 6 0.000138607 -0.000004879 0.000043913 7 1 0.000011079 0.000001861 0.000002993 8 1 0.000033451 0.000003308 0.000023641 9 1 0.000009442 0.000001257 0.000000409 10 1 0.000005952 0.000003186 -0.000010593 11 1 0.000007462 -0.000000131 -0.000001824 12 1 0.000013043 -0.000000820 0.000004684 13 1 -0.000002778 0.000008738 0.000016006 14 1 0.000012574 -0.000003710 0.000005188 15 6 -0.000108308 0.000000505 -0.000027840 16 6 -0.000150813 -0.000000895 -0.000050518 17 6 -0.000150073 0.000000716 -0.000050088 18 6 -0.000107214 -0.000000501 -0.000027314 19 8 -0.000108139 -0.000000064 -0.000018318 20 1 -0.000015241 0.000000925 -0.000004207 21 1 -0.000015210 -0.000000865 -0.000004240 22 8 -0.000123964 -0.000001604 -0.000024415 23 8 -0.000126163 0.000001527 -0.000025445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209250 RMS 0.000061096 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 6 Maximum DWI gradient std dev = 0.033411477 at pt 106 Point Number: 72 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 18.63447 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-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 2.964067 0.760798 -0.312919 2 6 0 2.979494 -0.760773 -0.301578 3 6 0 2.179427 -1.408992 0.764148 4 6 0 1.500152 -0.724157 1.697319 5 6 0 1.507591 0.724050 1.702729 6 6 0 2.185639 1.408958 0.768731 7 1 0 4.023109 1.137308 -0.254437 8 1 0 2.614395 -1.139303 -1.296311 9 1 0 2.182892 -2.510183 0.750700 10 1 0 0.919742 -1.231265 2.482917 11 1 0 0.939436 1.231118 2.497232 12 1 0 2.199388 2.510133 0.762825 13 1 0 4.043087 -1.115531 -0.200309 14 1 0 2.556749 1.117753 -1.299396 15 6 0 -1.874075 -1.136335 -0.496043 16 6 0 -1.114448 -0.674379 -1.700818 17 6 0 -1.114080 0.674296 -1.700646 18 6 0 -1.873586 1.136379 -0.495845 19 8 0 -2.323657 0.000048 0.205590 20 1 0 -0.668867 -1.380792 -2.401577 21 1 0 -0.668044 1.380627 -2.401196 22 8 0 -2.162775 2.223284 -0.031714 23 8 0 -2.163557 -2.223208 -0.032003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521692 0.000000 3 C 2.546315 1.481913 0.000000 4 C 2.896411 2.487043 1.342096 0.000000 5 C 2.487068 2.896282 2.425318 1.448237 0.000000 6 C 1.481901 2.546273 2.817961 2.425356 1.342088 7 H 1.125500 2.166580 3.304592 3.693199 3.213894 8 H 2.167883 1.125201 2.123069 3.221135 3.700182 9 H 3.527157 2.191415 1.101278 2.133567 3.438408 10 H 3.995532 3.495334 2.138355 1.100544 2.185753 11 H 3.495323 3.995348 3.392836 2.185718 1.100524 12 H 2.191376 3.527087 3.919176 3.438436 2.133563 13 H 2.167389 1.125761 2.118849 3.196980 3.665290 14 H 1.125372 2.168690 3.284057 3.672783 3.204449 15 C 5.200026 4.871961 4.253623 4.045508 4.441993 16 C 4.540957 4.327320 4.179154 4.287884 4.518277 17 C 4.308660 4.557868 4.611126 4.509551 4.296347 18 C 4.855658 5.214337 4.949082 4.433246 4.054146 19 O 5.367273 5.381402 4.751332 4.167883 4.176610 20 H 4.706072 4.254992 4.258567 4.683670 5.100261 21 H 4.235247 4.722131 5.090135 5.092055 4.691128 22 O 5.338769 5.951500 5.716777 5.009391 4.327538 23 O 5.939338 5.353724 4.489801 4.319777 5.017266 6 7 8 9 10 6 C 0.000000 7 H 2.120605 0.000000 8 H 3.307850 2.872793 0.000000 9 H 3.919183 4.207243 2.501152 0.000000 10 H 3.392891 4.768033 4.142810 2.496348 0.000000 11 H 2.138309 4.133948 4.776542 4.312063 2.462503 12 H 1.101276 2.499085 4.210778 5.020357 4.312107 13 H 3.280579 2.253579 1.800818 2.511930 4.119269 14 H 2.121244 1.800704 2.257794 4.183848 4.743793 15 C 4.955749 6.324920 4.559255 4.461032 4.085172 16 C 4.618392 5.636376 3.779425 4.500285 4.685263 17 C 4.186371 5.356922 4.165831 5.198079 5.026907 18 C 4.260370 5.901635 5.095238 5.595203 4.720322 19 O 4.757721 6.464243 5.285659 5.187233 4.149939 20 H 5.097231 5.741575 3.472714 4.398284 5.138513 21 H 4.265296 5.164755 4.283132 5.762004 5.761737 22 O 4.495836 6.284434 5.977253 6.473229 5.268699 23 O 5.722701 7.043961 5.059857 4.425675 4.100671 11 12 13 14 15 11 H 0.000000 12 H 2.496303 0.000000 13 H 4.734568 4.179987 0.000000 14 H 4.128310 2.513799 2.899095 0.000000 15 C 4.741347 5.610221 5.924584 5.035722 0.000000 16 C 5.047077 5.214611 5.389463 4.104944 1.497304 17 C 4.706290 4.518635 5.661348 3.719226 2.303702 18 C 4.108598 4.478902 6.337622 4.502656 2.272714 19 O 4.173121 5.202785 6.476473 5.228060 1.409176 20 H 5.779882 5.777510 5.207538 4.226361 2.267894 21 H 5.157611 4.416897 5.767969 3.417946 3.379234 22 O 4.123552 4.443202 7.049031 5.010301 3.403819 23 O 5.287529 6.486259 6.306956 5.920270 1.216728 16 17 18 19 20 16 C 0.000000 17 C 1.348675 0.000000 18 C 2.303714 1.497303 0.000000 19 O 2.356147 2.356146 1.409192 0.000000 20 H 1.090240 2.216507 3.379247 3.382657 0.000000 21 H 2.216497 1.090240 2.267896 3.382660 2.761419 22 O 3.504476 2.506882 1.216721 2.241645 4.564797 23 O 2.506879 3.504469 3.403830 2.241640 2.925516 21 22 23 21 H 0.000000 22 O 2.925532 0.000000 23 O 4.564786 4.446492 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): 1.1075066 0.5157991 0.4507429 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 432.0721100667 Hartrees. Integral buffers will 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\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1_2.chk" B after Tr= 0.000635 -0.000001 0.000154 Rot= 1.000000 0.000008 0.000031 -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) = -0.940518527872E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-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 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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.51D-04 Max=5.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=9.18D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=2.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.04D-07 Max=4.14D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.02D-08 Max=6.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.06D-08 Max=1.00D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.69D-09 Max=2.04D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148643 -0.000007776 0.000040055 2 6 0.000213728 -0.000013986 0.000089636 3 6 0.000118911 0.000008970 0.000008275 4 6 0.000065751 -0.000004309 -0.000022691 5 6 0.000097437 0.000001762 0.000001517 6 6 0.000134519 -0.000005372 0.000044181 7 1 0.000007184 0.000001384 -0.000000141 8 1 0.000039923 0.000006610 0.000035390 9 1 0.000008313 0.000002095 -0.000000907 10 1 0.000006026 0.000004723 -0.000014150 11 1 0.000007469 0.000000017 -0.000001226 12 1 0.000013173 -0.000001468 0.000005190 13 1 -0.000015025 0.000013845 0.000017279 14 1 0.000010568 -0.000006256 0.000007054 15 6 -0.000102802 0.000000437 -0.000025207 16 6 -0.000140841 -0.000000774 -0.000045409 17 6 -0.000139971 0.000000637 -0.000044885 18 6 -0.000101534 -0.000000424 -0.000024533 19 8 -0.000104319 -0.000000092 -0.000016684 20 1 -0.000014080 0.000000821 -0.000003782 21 1 -0.000014069 -0.000000743 -0.000003820 22 8 -0.000118237 -0.000001458 -0.000021914 23 8 -0.000120768 0.000001358 -0.000023231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213728 RMS 0.000058686 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 6 Maximum DWI gradient std dev = 0.056203188 at pt 106 Point Number: 73 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25873 NET REACTION COORDINATE UP TO THIS POINT = 18.89320 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001443 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 -0.04255 -18.89320 2 -0.04251 -18.63447 3 -0.04247 -18.37569 4 -0.04243 -18.11689 5 -0.04238 -17.85808 6 -0.04234 -17.59927 7 -0.04229 -17.34046 8 -0.04224 -17.08164 9 -0.04218 -16.82283 10 -0.04212 -16.56401 11 -0.04206 -16.30520 12 -0.04200 -16.04638 13 -0.04193 -15.78757 14 -0.04186 -15.52875 15 -0.04178 -15.26993 16 -0.04170 -15.01111 17 -0.04161 -14.75229 18 -0.04152 -14.49346 19 -0.04142 -14.23464 20 -0.04131 -13.97581 21 -0.04120 -13.71698 22 -0.04107 -13.45815 23 -0.04094 -13.19932 24 -0.04081 -12.94048 25 -0.04066 -12.68165 26 -0.04050 -12.42282 27 -0.04034 -12.16398 28 -0.04016 -11.90515 29 -0.03997 -11.64631 30 -0.03977 -11.38748 31 -0.03956 -11.12864 32 -0.03933 -10.86981 33 -0.03910 -10.61098 34 -0.03885 -10.35214 35 -0.03858 -10.09331 36 -0.03830 -9.83447 37 -0.03801 -9.57564 38 -0.03771 -9.31681 39 -0.03739 -9.05798 40 -0.03705 -8.79914 41 -0.03670 -8.54031 42 -0.03633 -8.28148 43 -0.03594 -8.02266 44 -0.03554 -7.76383 45 -0.03512 -7.50501 46 -0.03468 -7.24618 47 -0.03422 -6.98736 48 -0.03374 -6.72854 49 -0.03324 -6.46973 50 -0.03271 -6.21091 51 -0.03216 -5.95210 52 -0.03158 -5.69328 53 -0.03096 -5.43447 54 -0.03031 -5.17566 55 -0.02963 -4.91686 56 -0.02889 -4.65805 57 -0.02811 -4.39924 58 -0.02727 -4.14043 59 -0.02636 -3.88163 60 -0.02537 -3.62282 61 -0.02428 -3.36402 62 -0.02309 -3.10521 63 -0.02177 -2.84640 64 -0.02030 -2.58759 65 -0.01866 -2.32878 66 -0.01684 -2.06998 67 -0.01482 -1.81120 68 -0.01259 -1.55243 69 -0.01017 -1.29369 70 -0.00760 -1.03497 71 -0.00500 -0.77625 72 -0.00258 -0.51753 73 -0.00074 -0.25881 74 0.00000 0.00000 75 -0.00088 0.25886 76 -0.00359 0.51764 77 -0.00797 0.77643 78 -0.01365 1.03521 79 -0.02032 1.29400 80 -0.02773 1.55279 81 -0.03572 1.81159 82 -0.04416 2.07039 83 -0.05290 2.32920 84 -0.06178 2.58802 85 -0.07061 2.84683 86 -0.07911 3.10565 87 -0.08699 3.36445 88 -0.09389 3.62321 89 -0.09945 3.88183 90 -0.10337 4.13991 91 -0.10566 4.39585 92 -0.10678 4.64818 93 -0.10738 4.90158 94 -0.10779 5.15845 95 -0.10811 5.41666 96 -0.10835 5.67538 97 -0.10852 5.93418 98 -0.10863 6.19293 99 -0.10867 6.45059 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-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 2.964067 0.760798 -0.312919 2 6 0 2.979494 -0.760773 -0.301578 3 6 0 2.179427 -1.408992 0.764148 4 6 0 1.500152 -0.724157 1.697319 5 6 0 1.507591 0.724050 1.702729 6 6 0 2.185639 1.408958 0.768731 7 1 0 4.023109 1.137308 -0.254437 8 1 0 2.614395 -1.139303 -1.296311 9 1 0 2.182892 -2.510183 0.750700 10 1 0 0.919742 -1.231265 2.482917 11 1 0 0.939436 1.231118 2.497232 12 1 0 2.199388 2.510133 0.762825 13 1 0 4.043087 -1.115531 -0.200309 14 1 0 2.556749 1.117753 -1.299396 15 6 0 -1.874075 -1.136335 -0.496043 16 6 0 -1.114448 -0.674379 -1.700818 17 6 0 -1.114080 0.674296 -1.700646 18 6 0 -1.873586 1.136379 -0.495845 19 8 0 -2.323657 0.000048 0.205590 20 1 0 -0.668867 -1.380792 -2.401577 21 1 0 -0.668044 1.380627 -2.401196 22 8 0 -2.162775 2.223284 -0.031714 23 8 0 -2.163557 -2.223208 -0.032003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521692 0.000000 3 C 2.546315 1.481913 0.000000 4 C 2.896411 2.487043 1.342096 0.000000 5 C 2.487068 2.896282 2.425318 1.448237 0.000000 6 C 1.481901 2.546273 2.817961 2.425356 1.342088 7 H 1.125500 2.166580 3.304592 3.693199 3.213894 8 H 2.167883 1.125201 2.123069 3.221135 3.700182 9 H 3.527157 2.191415 1.101278 2.133567 3.438408 10 H 3.995532 3.495334 2.138355 1.100544 2.185753 11 H 3.495323 3.995348 3.392836 2.185718 1.100524 12 H 2.191376 3.527087 3.919176 3.438436 2.133563 13 H 2.167389 1.125761 2.118849 3.196980 3.665290 14 H 1.125372 2.168690 3.284057 3.672783 3.204449 15 C 5.200026 4.871961 4.253623 4.045508 4.441993 16 C 4.540957 4.327320 4.179154 4.287884 4.518277 17 C 4.308660 4.557868 4.611126 4.509551 4.296347 18 C 4.855658 5.214337 4.949082 4.433246 4.054146 19 O 5.367273 5.381402 4.751332 4.167883 4.176610 20 H 4.706072 4.254992 4.258567 4.683670 5.100261 21 H 4.235247 4.722131 5.090135 5.092055 4.691128 22 O 5.338769 5.951500 5.716777 5.009391 4.327538 23 O 5.939338 5.353724 4.489801 4.319777 5.017266 6 7 8 9 10 6 C 0.000000 7 H 2.120605 0.000000 8 H 3.307850 2.872793 0.000000 9 H 3.919183 4.207243 2.501152 0.000000 10 H 3.392891 4.768033 4.142810 2.496348 0.000000 11 H 2.138309 4.133948 4.776542 4.312063 2.462503 12 H 1.101276 2.499085 4.210778 5.020357 4.312107 13 H 3.280579 2.253579 1.800818 2.511930 4.119269 14 H 2.121244 1.800704 2.257794 4.183848 4.743793 15 C 4.955749 6.324920 4.559255 4.461032 4.085172 16 C 4.618392 5.636376 3.779425 4.500285 4.685263 17 C 4.186371 5.356922 4.165831 5.198079 5.026907 18 C 4.260370 5.901635 5.095238 5.595203 4.720322 19 O 4.757721 6.464243 5.285659 5.187233 4.149939 20 H 5.097231 5.741575 3.472714 4.398284 5.138513 21 H 4.265296 5.164755 4.283132 5.762004 5.761737 22 O 4.495836 6.284434 5.977253 6.473229 5.268699 23 O 5.722701 7.043961 5.059857 4.425675 4.100671 11 12 13 14 15 11 H 0.000000 12 H 2.496303 0.000000 13 H 4.734568 4.179987 0.000000 14 H 4.128310 2.513799 2.899095 0.000000 15 C 4.741347 5.610221 5.924584 5.035722 0.000000 16 C 5.047077 5.214611 5.389463 4.104944 1.497304 17 C 4.706290 4.518635 5.661348 3.719226 2.303702 18 C 4.108598 4.478902 6.337622 4.502656 2.272714 19 O 4.173121 5.202785 6.476473 5.228060 1.409176 20 H 5.779882 5.777510 5.207538 4.226361 2.267894 21 H 5.157611 4.416897 5.767969 3.417946 3.379234 22 O 4.123552 4.443202 7.049031 5.010301 3.403819 23 O 5.287529 6.486259 6.306956 5.920270 1.216728 16 17 18 19 20 16 C 0.000000 17 C 1.348675 0.000000 18 C 2.303714 1.497303 0.000000 19 O 2.356147 2.356146 1.409192 0.000000 20 H 1.090240 2.216507 3.379247 3.382657 0.000000 21 H 2.216497 1.090240 2.267896 3.382660 2.761419 22 O 3.504476 2.506882 1.216721 2.241645 4.564797 23 O 2.506879 3.504469 3.403830 2.241640 2.925516 21 22 23 21 H 0.000000 22 O 2.925532 0.000000 23 O 4.564786 4.446492 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): 1.1075066 0.5157991 0.4507429 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55741 -1.46039 -1.42514 -1.39066 -1.27747 Alpha occ. eigenvalues -- -1.16626 -1.16553 -0.98710 -0.88611 -0.84718 Alpha occ. eigenvalues -- -0.83776 -0.83749 -0.69081 -0.65202 -0.65033 Alpha occ. eigenvalues -- -0.64377 -0.61379 -0.60945 -0.58353 -0.57037 Alpha occ. eigenvalues -- -0.56555 -0.56031 -0.55761 -0.51886 -0.49732 Alpha occ. eigenvalues -- -0.47307 -0.46652 -0.44840 -0.43973 -0.43754 Alpha occ. eigenvalues -- -0.43680 -0.42691 -0.42545 -0.32790 Alpha virt. eigenvalues -- -0.05521 0.00998 0.03886 0.03917 0.04836 Alpha virt. eigenvalues -- 0.06697 0.07660 0.08524 0.12316 0.12915 Alpha virt. eigenvalues -- 0.13405 0.13521 0.13709 0.13727 0.15113 Alpha virt. eigenvalues -- 0.15624 0.15649 0.16605 0.16909 0.17233 Alpha virt. eigenvalues -- 0.18064 0.18555 0.18686 0.20793 0.20886 Alpha virt. eigenvalues -- 0.21165 0.21414 0.22006 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.127924 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.128227 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.162433 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138560 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138320 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.162413 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.909951 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.921642 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.874487 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.864756 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.864814 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.874464 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909758 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.922182 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.684140 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.150887 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.150984 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.684133 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.251931 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.810943 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.810966 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.228008 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.228078 Mulliken charges: 1 1 C -0.127924 2 C -0.128227 3 C -0.162433 4 C -0.138560 5 C -0.138320 6 C -0.162413 7 H 0.090049 8 H 0.078358 9 H 0.125513 10 H 0.135244 11 H 0.135186 12 H 0.125536 13 H 0.090242 14 H 0.077818 15 C 0.315860 16 C -0.150887 17 C -0.150984 18 C 0.315867 19 O -0.251931 20 H 0.189057 21 H 0.189034 22 O -0.228008 23 O -0.228078 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039943 2 C 0.040373 3 C -0.036920 4 C -0.003316 5 C -0.003134 6 C -0.036877 15 C 0.315860 16 C 0.038170 17 C 0.038050 18 C 0.315867 19 O -0.251931 22 O -0.228008 23 O -0.228078 APT charges: 1 1 C -0.127924 2 C -0.128227 3 C -0.162433 4 C -0.138560 5 C -0.138320 6 C -0.162413 7 H 0.090049 8 H 0.078358 9 H 0.125513 10 H 0.135244 11 H 0.135186 12 H 0.125536 13 H 0.090242 14 H 0.077818 15 C 0.315860 16 C -0.150887 17 C -0.150984 18 C 0.315867 19 O -0.251931 20 H 0.189057 21 H 0.189034 22 O -0.228008 23 O -0.228078 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.039943 2 C 0.040373 3 C -0.036920 4 C -0.003316 5 C -0.003134 6 C -0.036877 15 C 0.315860 16 C 0.038170 17 C 0.038050 18 C 0.315867 19 O -0.251931 22 O -0.228008 23 O -0.228078 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7307 Y= -0.0006 Z= -3.9884 Tot= 4.8336 N-N= 4.320721100667D+02 E-N=-7.670545072910D+02 KE=-4.640870989073D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.391 0.052 113.860 -25.798 0.034 59.176 This type of calculation cannot be archived. IT'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM... ------ KIN HUBBARD Job cpu time: 0 days 0 hours 6 minutes 43.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 14:11:28 2013.