Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5732. 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 19-Oct-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\New folde r\guessed ts_freeze_derivative3_IRC100.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=100,calcall) am1 geom=connectivity integral=g rid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,22=1,26=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,22=1,26=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.3035 -1.35725 0.29687 C 2.40173 -0.76143 -0.51583 C 2.40175 0.7615 -0.51573 C 1.30348 1.35727 0.29701 C 0.84603 0.69858 1.43608 C 0.8461 -0.69869 1.43601 H 3.37633 1.12956 -0.08814 H 3.3763 -1.12958 -0.08831 H 2.35251 -1.14421 -1.56982 H 1.15349 -2.44427 0.19159 H 1.15339 2.44429 0.19175 H 0.34885 1.25428 2.24566 H 0.34894 -1.25451 2.24552 H 2.3525 1.14438 -1.56968 C -1.46697 1.13962 -0.24328 C -0.27729 0.70424 -1.02617 C -0.27728 -0.70426 -1.02616 C -1.46698 -1.1396 -0.24326 O -2.15494 0.00002 0.21844 H 0.14234 1.34891 -1.80259 H 0.14223 -1.34895 -1.80261 O -1.94949 -2.21954 0.0579 O -1.94948 2.21956 0.05785 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303497 -1.357251 0.296868 2 6 0 2.401731 -0.761430 -0.515831 3 6 0 2.401748 0.761499 -0.515733 4 6 0 1.303479 1.357269 0.297007 5 6 0 0.846028 0.698577 1.436079 6 6 0 0.846097 -0.698695 1.436015 7 1 0 3.376334 1.129561 -0.088139 8 1 0 3.376304 -1.129576 -0.088309 9 1 0 2.352508 -1.144211 -1.569818 10 1 0 1.153491 -2.444269 0.191591 11 1 0 1.153395 2.444293 0.191748 12 1 0 0.348853 1.254280 2.245658 13 1 0 0.348935 -1.254509 2.245524 14 1 0 2.352497 1.144377 -1.569684 15 6 0 -1.466967 1.139617 -0.243285 16 6 0 -0.277288 0.704239 -1.026172 17 6 0 -0.277285 -0.704256 -1.026162 18 6 0 -1.466983 -1.139601 -0.243259 19 8 0 -2.154937 0.000015 0.218436 20 1 0 0.142342 1.348906 -1.802585 21 1 0 0.142226 -1.348947 -1.802611 22 8 0 -1.949492 -2.219542 0.057895 23 8 0 -1.949476 2.219562 0.057851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490504 0.000000 3 C 2.521027 1.522929 0.000000 4 C 2.714520 2.521061 1.490531 0.000000 5 C 2.394474 2.891675 2.496756 1.393062 0.000000 6 C 1.393042 2.496725 2.891632 2.394478 1.397271 7 H 3.260232 2.169934 1.126110 2.120593 2.985202 8 H 2.120549 1.126099 2.169934 3.260287 3.473931 9 H 2.151819 1.122423 2.178360 3.292856 3.834157 10 H 1.102358 2.211447 3.512179 3.805956 3.394225 11 H 3.805958 3.512218 2.211496 1.102373 2.165724 12 H 3.395470 3.987883 3.475988 2.172363 1.100640 13 H 2.172327 3.475943 3.987840 3.395476 2.171830 14 H 3.292804 2.178331 1.122423 2.151812 3.391577 15 C 3.768499 4.319153 3.896686 2.831017 2.892184 16 C 2.915314 3.096091 2.727831 2.162423 2.706391 17 C 2.162333 2.727789 3.096158 2.915386 3.048344 18 C 2.831019 3.896698 4.319202 3.768515 3.398396 19 O 3.716058 4.677838 4.677846 3.716040 3.313070 20 H 3.616527 3.348745 2.665700 2.399291 3.377432 21 H 2.399257 2.665773 3.348953 3.616699 3.895742 22 O 3.373809 4.624759 5.305558 4.840720 4.269630 23 O 4.840718 5.305509 4.624727 3.373790 3.468105 6 7 8 9 10 6 C 0.000000 7 H 3.473854 0.000000 8 H 2.985159 2.259137 0.000000 9 H 3.391576 2.900626 1.800900 0.000000 10 H 2.165667 4.218002 2.597626 2.496067 0.000000 11 H 3.394261 2.597753 4.218092 4.173530 4.888562 12 H 2.171838 3.824631 4.505067 4.932063 4.306495 13 H 1.100638 4.504988 3.824572 4.310836 2.506288 14 H 3.834107 1.800954 2.900605 2.288588 4.173498 15 C 3.398485 4.845795 5.350750 4.643700 4.460959 16 C 3.048373 3.796019 4.194186 3.260084 3.666494 17 C 2.706350 4.194246 3.795942 2.721200 2.560798 18 C 2.892178 5.350783 4.845775 4.043302 2.959415 19 O 3.313140 5.653744 5.653733 4.982385 4.113507 20 H 3.895699 3.666898 4.420421 3.339857 4.403105 21 H 3.377420 4.420619 3.666909 2.231918 2.489826 22 O 3.468069 6.293031 5.438152 4.723662 3.113981 23 O 4.269752 5.438168 6.293014 5.698363 5.603357 11 12 13 14 15 11 H 0.000000 12 H 2.506385 0.000000 13 H 4.306540 2.508788 0.000000 14 H 2.496051 4.310859 4.932010 0.000000 15 C 2.959346 3.083049 3.901732 4.043224 0.000000 16 C 2.560853 3.376310 3.864304 2.721194 1.489229 17 C 3.666540 3.864288 3.376220 3.260155 2.329830 18 C 4.460931 3.901619 3.082986 4.643747 2.279218 19 O 4.113425 3.457134 3.457209 4.982359 1.408965 20 H 2.489873 4.054612 4.817431 2.231785 2.250576 21 H 4.403250 4.817465 4.054510 3.340093 3.348724 22 O 5.603319 4.704906 3.316591 5.698427 3.406977 23 O 3.113879 3.316714 4.705079 4.723544 1.220565 16 17 18 19 20 16 C 0.000000 17 C 1.408495 0.000000 18 C 2.329823 1.489243 0.000000 19 O 2.360200 2.360212 1.408960 0.000000 20 H 1.092932 2.234813 3.348744 3.343878 0.000000 21 H 2.234821 1.092927 2.250546 3.343843 2.697853 22 O 3.538357 2.503508 1.220567 2.234819 4.535524 23 O 2.503502 3.538364 3.406969 2.234813 2.931718 21 22 23 21 H 0.000000 22 O 2.931672 0.000000 23 O 4.535503 4.439104 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): 1.2578179 0.8580970 0.6509538 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 468.6229569494 Hartrees. Integral buffers will 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) = -0.515047953902E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-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=4.24D-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 -- -1.55276 -1.45887 -1.44115 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19321 -1.18303 -0.96999 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64851 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 -0.34506 Alpha virt. eigenvalues -- -0.03570 -0.02014 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 4.083418 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140041 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140039 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083413 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150361 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150352 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 0.900615 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900622 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.909901 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861282 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861271 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847279 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 0.847285 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909903 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678883 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206916 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206875 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678893 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 6.258661 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 0.826732 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265264 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265265 Mulliken charges: 1 1 C -0.083418 2 C -0.140041 3 C -0.140039 4 C -0.083413 5 C -0.150361 6 C -0.150352 7 H 0.099385 8 H 0.099378 9 H 0.090099 10 H 0.138718 11 H 0.138729 12 H 0.152721 13 H 0.152715 14 H 0.090097 15 C 0.321117 16 C -0.206916 17 C -0.206875 18 C 0.321107 19 O -0.258661 20 H 0.173270 21 H 0.173268 22 O -0.265264 23 O -0.265265 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055300 2 C 0.049436 3 C 0.049443 4 C 0.055316 5 C 0.002359 6 C 0.002363 15 C 0.321117 16 C -0.033645 17 C -0.033607 18 C 0.321107 19 O -0.258661 22 O -0.265264 23 O -0.265265 APT charges: 1 1 C -0.083418 2 C -0.140041 3 C -0.140039 4 C -0.083413 5 C -0.150361 6 C -0.150352 7 H 0.099385 8 H 0.099378 9 H 0.090099 10 H 0.138718 11 H 0.138729 12 H 0.152721 13 H 0.152715 14 H 0.090097 15 C 0.321117 16 C -0.206916 17 C -0.206875 18 C 0.321107 19 O -0.258661 20 H 0.173270 21 H 0.173268 22 O -0.265264 23 O -0.265265 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.055300 2 C 0.049436 3 C 0.049443 4 C 0.055316 5 C 0.002359 6 C 0.002363 15 C 0.321117 16 C -0.033645 17 C -0.033607 18 C 0.321107 19 O -0.258661 22 O -0.265264 23 O -0.265265 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8572 Y= 0.0000 Z= -1.9279 Tot= 6.1663 N-N= 4.686229569494D+02 E-N=-8.394492294705D+02 KE=-4.711709489904D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.325 -0.001 116.027 0.813 -0.001 72.225 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 -0.000007359 -0.000011442 0.000011496 2 6 0.000008012 -0.000010911 -0.000010229 3 6 -0.000005440 0.000020992 -0.000002291 4 6 -0.000009189 -0.000006691 0.000017695 5 6 0.000010527 -0.000016531 -0.000008385 6 6 -0.000014367 0.000033681 0.000008933 7 1 0.000001987 0.000003027 0.000001617 8 1 0.000011519 -0.000002844 0.000006738 9 1 -0.000000282 -0.000004645 -0.000008168 10 1 -0.000003729 -0.000007243 -0.000000112 11 1 -0.000000159 -0.000006167 0.000003913 12 1 0.000003935 -0.000002742 -0.000006964 13 1 0.000004873 0.000002352 -0.000002171 14 1 0.000005736 0.000008193 -0.000006299 15 6 0.000000395 -0.000003436 -0.000002944 16 6 -0.000000432 -0.000007414 -0.000000317 17 6 -0.000014942 0.000009399 0.000003728 18 6 0.000002089 -0.000000614 -0.000002061 19 8 0.000012040 -0.000001185 -0.000005426 20 1 -0.000005558 0.000000976 0.000002877 21 1 0.000000947 -0.000001889 -0.000000902 22 8 0.000000055 -0.000005745 -0.000000782 23 8 -0.000000660 0.000010877 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033681 RMS 0.000008373 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 1.372913 -1.353302 0.272163 2 6 0 2.484318 -0.761494 -0.527262 3 6 0 2.484335 0.761562 -0.527164 4 6 0 1.372898 1.353321 0.272303 5 6 0 0.926932 0.693816 1.427758 6 6 0 0.927000 -0.693935 1.427694 7 1 0 3.455958 1.130859 -0.095218 8 1 0 3.455927 -1.130876 -0.095386 9 1 0 2.438737 -1.143570 -1.581896 10 1 0 1.232275 -2.443006 0.178729 11 1 0 1.232178 2.443031 0.178886 12 1 0 0.442253 1.256987 2.239730 13 1 0 0.442335 -1.257218 2.239595 14 1 0 2.438725 1.143735 -1.581762 15 6 0 -1.383763 1.139625 -0.254967 16 6 0 -0.183194 0.710641 -1.025331 17 6 0 -0.183188 -0.710660 -1.025320 18 6 0 -1.383779 -1.139609 -0.254940 19 8 0 -2.072115 0.000015 0.205618 20 1 0 0.209419 1.342684 -1.827688 21 1 0 0.209298 -1.342724 -1.827715 22 8 0 -1.867764 -2.219296 0.046339 23 8 0 -1.867749 2.219314 0.046295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491489 0.000000 3 C 2.519293 1.523056 0.000000 4 C 2.706624 2.519326 1.491516 0.000000 5 C 2.392696 2.892315 2.500364 1.403179 0.000000 6 C 1.403159 2.500332 2.892273 2.392700 1.387751 7 H 3.262683 2.170655 1.125615 2.126899 2.984365 8 H 2.126855 1.125604 2.170655 3.262735 3.470632 9 H 2.148838 1.122636 2.178088 3.287634 3.836608 10 H 1.102708 2.212130 3.512151 3.800084 3.390127 11 H 3.800086 3.512190 2.212180 1.102722 2.170855 12 H 3.398685 3.987548 3.474370 2.178566 1.100624 13 H 2.178530 3.474325 3.987505 3.398691 2.168051 14 H 3.287581 2.178060 1.122637 2.148830 3.397817 15 C 3.753907 4.318617 3.896051 2.814758 2.893030 16 C 2.892200 3.087211 2.714125 2.125633 2.692640 17 C 2.125536 2.714081 3.087277 2.892274 3.036859 18 C 2.814757 3.896063 4.318665 3.753926 3.395925 19 O 3.701906 4.677402 4.677410 3.701892 3.311988 20 H 3.609908 3.360631 2.684084 2.400783 3.396143 21 H 2.400750 2.684161 3.360840 3.610083 3.906482 22 O 3.361983 4.625454 5.306147 4.828721 4.266716 23 O 4.828716 5.306098 4.625423 3.361966 3.470710 6 7 8 9 10 6 C 0.000000 7 H 3.470557 0.000000 8 H 2.984320 2.261734 0.000000 9 H 3.397816 2.901375 1.801263 0.000000 10 H 2.170796 4.218095 2.596431 2.498777 0.000000 11 H 3.390164 2.596560 4.218186 4.173709 4.886037 12 H 2.168059 3.814486 4.498543 4.934921 4.308342 13 H 1.100622 4.498464 3.814424 4.313041 2.505447 14 H 3.836557 1.801317 2.901356 2.287305 4.173675 15 C 3.396015 4.842365 5.348200 4.645990 4.457241 16 C 3.036890 3.779566 4.183202 3.259200 3.660438 17 C 2.692597 4.183260 3.779486 2.715083 2.540531 18 C 2.893023 5.348232 4.842343 4.046289 2.954768 19 O 3.312057 5.650566 5.650554 4.985055 4.109509 20 H 3.906438 3.685965 4.433867 3.348392 4.404928 21 H 3.396132 4.434067 3.685979 2.251773 2.506576 22 O 3.470673 6.291708 5.435663 4.728032 3.110919 23 O 4.266838 5.435680 6.291691 5.701387 5.600439 11 12 13 14 15 11 H 0.000000 12 H 2.505546 0.000000 13 H 4.308389 2.514205 0.000000 14 H 2.498761 4.313065 4.934867 0.000000 15 C 2.954699 3.093804 3.911819 4.046210 0.000000 16 C 2.540588 3.369021 3.863094 2.715077 1.489582 17 C 3.660483 3.863077 3.368928 3.259269 2.336317 18 C 4.457213 3.911707 3.093741 4.646036 2.279234 19 O 4.109427 3.469818 3.469892 4.985027 1.408786 20 H 2.506619 4.074978 4.832859 2.251636 2.247869 21 H 4.405073 4.832895 4.074878 3.348628 3.342669 22 O 5.600402 4.715049 3.327540 5.701450 3.406962 23 O 3.110816 3.327663 4.715223 4.727912 1.220955 16 17 18 19 20 16 C 0.000000 17 C 1.421301 0.000000 18 C 2.336308 1.489598 0.000000 19 O 2.363948 2.363961 1.408781 0.000000 20 H 1.094257 2.239230 3.342693 3.338037 0.000000 21 H 2.239236 1.094252 2.247837 3.337999 2.685407 22 O 3.545531 2.502446 1.220956 2.234383 4.529279 23 O 2.502439 3.545540 3.406954 2.234377 2.931709 21 22 23 21 H 0.000000 22 O 2.931663 0.000000 23 O 4.529255 4.438610 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): 1.2599032 0.8602171 0.6520517 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 468.8225154024 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\New folder\guessed ts_freeze_derivative3_IRC100.chk" B after Tr= 0.154855 -0.000001 -0.021654 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) = -0.523839407078E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-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=4.29D-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=2.76D-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 -0.007520309 0.002170950 -0.008275665 2 6 0.000416539 -0.000079156 0.000055490 3 6 0.000403155 0.000089119 0.000063281 4 6 -0.007520029 -0.002188118 -0.008268562 5 6 -0.000783117 -0.002702263 0.002101102 6 6 -0.000807978 0.002718976 0.002118235 7 1 -0.000119034 0.000055568 0.000184960 8 1 -0.000109564 -0.000055419 0.000190169 9 1 0.000191560 0.000031140 -0.000024221 10 1 -0.000085355 0.000088605 -0.000012967 11 1 -0.000081805 -0.000101937 -0.000008976 12 1 0.000643179 0.000100306 0.000213026 13 1 0.000644129 -0.000100715 0.000217759 14 1 0.000197513 -0.000027589 -0.000022372 15 6 0.000496445 0.000065191 -0.000094408 16 6 0.007532144 0.004709003 0.006887576 17 6 0.007519012 -0.004707469 0.006892057 18 6 0.000498483 -0.000069312 -0.000093034 19 8 0.000627169 -0.000001284 -0.001086980 20 1 -0.000914962 -0.000586756 -0.000368792 21 1 -0.000908653 0.000586070 -0.000372448 22 8 -0.000158912 0.000261416 -0.000148053 23 8 -0.000159608 -0.000256322 -0.000147176 ------------------------------------------------------------------- Cartesian Forces: Max 0.008275665 RMS 0.002806129 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 = 0.000007702 at pt 45 Maximum DWI gradient std dev = 0.027962528 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25886 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 1.360454 -1.349588 0.258664 2 6 0 2.485023 -0.761581 -0.527176 3 6 0 2.485027 0.761658 -0.527077 4 6 0 1.360441 1.349586 0.258798 5 6 0 0.925722 0.689243 1.431010 6 6 0 0.925764 -0.689357 1.430953 7 1 0 3.453882 1.132108 -0.091434 8 1 0 3.453884 -1.132095 -0.091603 9 1 0 2.442579 -1.142844 -1.582468 10 1 0 1.230704 -2.442072 0.178399 11 1 0 1.230631 2.442066 0.178586 12 1 0 0.454291 1.259873 2.245233 13 1 0 0.454382 -1.260083 2.245138 14 1 0 2.442613 1.143050 -1.582325 15 6 0 -1.382862 1.139619 -0.255227 16 6 0 -0.171035 0.717677 -1.013471 17 6 0 -0.171038 -0.717695 -1.013463 18 6 0 -1.382875 -1.139606 -0.255200 19 8 0 -2.071351 0.000013 0.204299 20 1 0 0.194067 1.335642 -1.840526 21 1 0 0.193990 -1.335661 -1.840552 22 8 0 -1.868010 -2.219052 0.046197 23 8 0 -1.867994 2.219072 0.046153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492632 0.000000 3 C 2.517818 1.523238 0.000000 4 C 2.699174 2.517829 1.492633 0.000000 5 C 2.391698 2.893233 2.504152 1.413900 0.000000 6 C 1.413903 2.504151 2.893203 2.391690 1.378600 7 H 3.265551 2.171316 1.125032 2.133648 2.984218 8 H 2.133644 1.125032 2.171318 3.265582 3.468029 9 H 2.145578 1.122856 2.177792 3.282300 3.839069 10 H 1.103086 2.212511 3.512109 3.794729 3.386323 11 H 3.794720 3.512114 2.212519 1.103085 2.175758 12 H 3.402481 3.987029 3.472436 2.185196 1.100375 13 H 2.185191 3.472424 3.986995 3.402479 2.164449 14 H 3.282308 2.177787 1.122857 2.145574 3.403981 15 C 3.739789 4.318455 3.895809 2.798932 2.894096 16 C 2.870082 3.078852 2.700589 2.088875 2.679398 17 C 2.088795 2.700567 3.078918 2.870144 3.026186 18 C 2.798929 3.895832 4.318494 3.739793 3.393761 19 O 3.688044 4.677138 4.677135 3.688023 3.310937 20 H 3.602432 3.372197 2.702426 2.401621 3.414103 21 H 2.401571 2.702473 3.372361 3.602559 3.916477 22 O 3.350238 4.626216 5.306807 4.816977 4.263898 23 O 4.816988 5.306764 4.626169 3.350226 3.473191 6 7 8 9 10 6 C 0.000000 7 H 3.467965 0.000000 8 H 2.984223 2.264203 0.000000 9 H 3.403981 2.901952 1.801537 0.000000 10 H 2.175750 4.217830 2.594508 2.501457 0.000000 11 H 3.386322 2.594560 4.217877 4.173932 4.884138 12 H 2.164448 3.804456 4.492202 4.937372 4.310338 13 H 1.100376 4.492121 3.804439 4.314770 2.504233 14 H 3.839061 1.801538 2.901931 2.285894 4.173964 15 C 3.393835 4.839523 5.346174 4.648140 4.455028 16 C 3.026206 3.763234 4.172714 3.258263 3.656425 17 C 2.679356 4.172763 3.763192 2.708415 2.521685 18 C 2.894072 5.346188 4.839531 4.049166 2.952155 19 O 3.310984 5.647769 5.647783 4.987406 4.107070 20 H 3.916450 3.705016 4.446894 3.356381 4.407017 21 H 3.414082 4.447044 3.705020 2.271550 2.524894 22 O 3.473138 6.290608 5.433509 4.732013 3.109541 23 O 4.264002 5.433487 6.290603 5.704027 5.598721 11 12 13 14 15 11 H 0.000000 12 H 2.504260 0.000000 13 H 4.310349 2.519956 0.000000 14 H 2.501430 4.314774 4.937366 0.000000 15 C 2.952103 3.105140 3.922481 4.049131 0.000000 16 C 2.521743 3.362166 3.862799 2.708449 1.490468 17 C 3.656466 3.862760 3.362115 3.258396 2.343727 18 C 4.454993 3.922352 3.105112 4.648240 2.279226 19 O 4.106990 3.483034 3.483130 4.987427 1.408504 20 H 2.524966 4.094739 4.847495 2.271502 2.244617 21 H 4.407127 4.847494 4.094677 3.356635 3.335676 22 O 5.598671 4.725649 3.338931 5.704146 3.406889 23 O 3.109460 3.339016 4.725831 4.731923 1.221229 16 17 18 19 20 16 C 0.000000 17 C 1.435372 0.000000 18 C 2.343722 1.490476 0.000000 19 O 2.368376 2.368383 1.408500 0.000000 20 H 1.095080 2.243552 3.335695 3.331266 0.000000 21 H 2.243548 1.095082 2.244612 3.331248 2.671303 22 O 3.553449 2.501333 1.221228 2.233964 4.521917 23 O 2.501331 3.553455 3.406886 2.233961 2.931229 21 22 23 21 H 0.000000 22 O 2.931219 0.000000 23 O 4.521898 4.438123 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): 1.2617428 0.8622016 0.6530594 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 469.0013193249 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\New folder\guessed ts_freeze_derivative3_IRC100.chk" B after Tr= -0.000058 0.000001 -0.000070 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) = -0.550983122493E-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=9.33D-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=2.44D-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 -0.015494867 0.004697792 -0.016339022 2 6 0.000771887 -0.000097038 0.000086650 3 6 0.000771194 0.000099259 0.000085419 4 6 -0.015494099 -0.004700391 -0.016341616 5 6 -0.001426843 -0.004611962 0.003675510 6 6 -0.001433452 0.004611357 0.003676804 7 1 -0.000251008 0.000133633 0.000406616 8 1 -0.000250595 -0.000133232 0.000406322 9 1 0.000417092 0.000083777 -0.000052199 10 1 -0.000163437 0.000181128 -0.000039420 11 1 -0.000163144 -0.000181652 -0.000039094 12 1 0.001304078 0.000267052 0.000509904 13 1 0.001303819 -0.000266524 0.000510121 14 1 0.000417648 -0.000083261 -0.000052125 15 6 0.001108421 0.000094202 -0.000126757 16 6 0.015147590 0.008511739 0.014271314 17 6 0.015147431 -0.008510891 0.014270450 18 6 0.001109574 -0.000094838 -0.000127031 19 8 0.001244441 -0.000000583 -0.002277367 20 1 -0.001646190 -0.000964158 -0.000958275 21 1 -0.001645529 0.000964250 -0.000958590 22 8 -0.000387263 0.000513927 -0.000293675 23 8 -0.000386750 -0.000513587 -0.000293942 ------------------------------------------------------------------- Cartesian Forces: Max 0.016341616 RMS 0.005606299 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 = 0.015249772 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25878 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 1.347687 -1.345692 0.245240 2 6 0 2.485604 -0.761644 -0.527103 3 6 0 2.485608 0.761722 -0.527005 4 6 0 1.347674 1.345689 0.245373 5 6 0 0.924578 0.685417 1.433921 6 6 0 0.924616 -0.685532 1.433866 7 1 0 3.451400 1.133502 -0.087284 8 1 0 3.451405 -1.133486 -0.087456 9 1 0 2.446718 -1.142038 -1.583034 10 1 0 1.229103 -2.440782 0.177879 11 1 0 1.229032 2.440775 0.178067 12 1 0 0.466957 1.262911 2.250740 13 1 0 0.467044 -1.263117 2.250646 14 1 0 2.446756 1.142247 -1.582890 15 6 0 -1.381895 1.139643 -0.255281 16 6 0 -0.158664 0.724420 -1.001538 17 6 0 -0.158666 -0.724438 -1.001531 18 6 0 -1.381907 -1.139631 -0.255255 19 8 0 -2.070595 0.000013 0.202861 20 1 0 0.179349 1.327933 -1.851841 21 1 0 0.179275 -1.327949 -1.851866 22 8 0 -1.868268 -2.218750 0.046011 23 8 0 -1.868252 2.218770 0.045967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494149 0.000000 3 C 2.516430 1.523366 0.000000 4 C 2.691382 2.516437 1.494148 0.000000 5 C 2.391107 2.894201 2.507562 1.423945 0.000000 6 C 1.423949 2.507563 2.894175 2.391099 1.370949 7 H 3.268422 2.172045 1.124424 2.140408 2.983232 8 H 2.140408 1.124423 2.172045 3.268450 3.465235 9 H 2.142879 1.123033 2.177386 3.277156 3.841682 10 H 1.103550 2.212533 3.511652 3.788929 3.382825 11 H 3.788921 3.511655 2.212539 1.103548 2.179711 12 H 3.406248 3.986247 3.470159 2.191806 1.100049 13 H 2.191804 3.470151 3.986216 3.406245 2.161750 14 H 3.277172 2.177383 1.123033 2.142875 3.409820 15 C 3.725323 4.318139 3.895412 2.782742 2.894744 16 C 2.847616 3.070118 2.686772 2.051783 2.665783 17 C 2.051706 2.686751 3.070184 2.847675 3.015384 18 C 2.782739 3.895435 4.318178 3.725326 3.391753 19 O 3.673876 4.676741 4.676739 3.673855 3.310038 20 H 3.593193 3.382317 2.719304 2.400750 3.429931 21 H 2.400699 2.719348 3.382478 3.593315 3.924987 22 O 3.338307 4.626858 5.307334 4.804920 4.261511 23 O 4.804932 5.307291 4.626811 3.338295 3.475268 6 7 8 9 10 6 C 0.000000 7 H 3.465172 0.000000 8 H 2.983243 2.266988 0.000000 9 H 3.409820 2.902539 1.801728 0.000000 10 H 2.179706 4.217158 2.591920 2.504025 0.000000 11 H 3.382823 2.591967 4.217201 4.173821 4.881557 12 H 2.161750 3.793416 4.485176 4.939742 4.312187 13 H 1.100049 4.485096 3.793407 4.316349 2.502797 14 H 3.841679 1.801728 2.902517 2.284285 4.173858 15 C 3.391824 4.836217 5.343788 4.650513 4.452458 16 C 3.015403 3.746434 4.161725 3.257271 3.651771 17 C 2.665741 4.161774 3.746394 2.701955 2.502549 18 C 2.894716 5.343800 4.836227 4.052329 2.949233 19 O 3.310081 5.644591 5.644606 4.989971 4.104401 20 H 3.924962 3.722604 4.458474 3.363625 4.407376 21 H 3.429908 4.458620 3.722606 2.290880 2.541732 22 O 3.475213 6.289215 5.430887 4.736265 3.108118 23 O 4.261613 5.430862 6.289211 5.706806 5.596645 11 12 13 14 15 11 H 0.000000 12 H 2.502817 0.000000 13 H 4.312195 2.526028 0.000000 14 H 2.503997 4.316351 4.939741 0.000000 15 C 2.949181 3.116663 3.933383 4.052298 0.000000 16 C 2.502607 3.355397 3.862450 2.701992 1.491846 17 C 3.651811 3.862412 3.355346 3.257409 2.351165 18 C 4.452423 3.933257 3.116634 4.650617 2.279274 19 O 4.104323 3.496840 3.496932 4.989996 1.408175 20 H 2.541806 4.113163 4.860731 2.290840 2.240968 21 H 4.407482 4.860730 4.113104 3.363880 3.327965 22 O 5.596595 4.736673 3.350721 5.706931 3.406779 23 O 3.108038 3.350805 4.736851 4.736177 1.221396 16 17 18 19 20 16 C 0.000000 17 C 1.448858 0.000000 18 C 2.351159 1.491855 0.000000 19 O 2.372936 2.372943 1.408172 0.000000 20 H 1.096127 2.247110 3.327984 3.323765 0.000000 21 H 2.247105 1.096130 2.240964 3.323748 2.655882 22 O 3.561230 2.500611 1.221396 2.233484 4.513706 23 O 2.500608 3.561237 3.406776 2.233482 2.930518 21 22 23 21 H 0.000000 22 O 2.930512 0.000000 23 O 4.513685 4.437521 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): 1.2636900 0.8642607 0.6540900 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 469.1983440733 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\New folder\guessed ts_freeze_derivative3_IRC100.chk" B after Tr= -0.000037 0.000000 -0.000038 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) = -0.594719483515E-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=3.17D-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=4.26D-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=5.44D-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 -0.022453851 0.006990602 -0.022921838 2 6 0.000862203 -0.000105067 0.000079857 3 6 0.000862420 0.000106591 0.000078646 4 6 -0.022451993 -0.006991310 -0.022924320 5 6 -0.001855745 -0.005476139 0.004526292 6 6 -0.001860526 0.005474904 0.004526702 7 1 -0.000411029 0.000214892 0.000638996 8 1 -0.000410853 -0.000214710 0.000638774 9 1 0.000636676 0.000122922 -0.000079242 10 1 -0.000247517 0.000267887 -0.000095077 11 1 -0.000247483 -0.000267989 -0.000095029 12 1 0.001912195 0.000422009 0.000743429 13 1 0.001911700 -0.000421728 0.000743476 14 1 0.000636997 -0.000122623 -0.000079278 15 6 0.001772251 0.000108593 0.000136927 16 6 0.021649363 0.011253401 0.020497197 17 6 0.021650669 -0.011253091 0.020496267 18 6 0.001773568 -0.000109202 0.000136745 19 8 0.001757612 -0.000000557 -0.003504745 20 1 -0.002138849 -0.001316015 -0.001266243 21 1 -0.002138702 0.001316387 -0.001266165 22 8 -0.000604743 0.000791531 -0.000505598 23 8 -0.000604362 -0.000791288 -0.000505773 ------------------------------------------------------------------- Cartesian Forces: Max 0.022924320 RMS 0.007938586 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 = 0.000009288 at pt 28 Maximum DWI gradient std dev = 0.008993580 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 0.77642 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.334548 -1.341559 0.231954 2 6 0 2.486012 -0.761692 -0.527067 3 6 0 2.486016 0.761771 -0.526970 4 6 0 1.334536 1.341556 0.232085 5 6 0 0.923546 0.682349 1.436378 6 6 0 0.923582 -0.682464 1.436322 7 1 0 3.448368 1.135074 -0.082596 8 1 0 3.448374 -1.135058 -0.082768 9 1 0 2.451261 -1.141218 -1.583601 10 1 0 1.227238 -2.439103 0.176993 11 1 0 1.227167 2.439094 0.177181 12 1 0 0.480249 1.266105 2.256136 13 1 0 0.480333 -1.266311 2.256042 14 1 0 2.451301 1.141429 -1.583458 15 6 0 -1.380784 1.139685 -0.255096 16 6 0 -0.146093 0.730702 -0.989469 17 6 0 -0.146094 -0.730719 -0.989462 18 6 0 -1.380796 -1.139673 -0.255070 19 8 0 -2.069832 0.000013 0.201265 20 1 0 0.165694 1.319736 -1.861284 21 1 0 0.165621 -1.319750 -1.861310 22 8 0 -1.868544 -2.218394 0.045766 23 8 0 -1.868527 2.218414 0.045721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496071 0.000000 3 C 2.515122 1.523462 0.000000 4 C 2.683115 2.515126 1.496068 0.000000 5 C 2.390766 2.895111 2.510449 1.433105 0.000000 6 C 1.433110 2.510451 2.895087 2.390759 1.364813 7 H 3.271221 2.172880 1.123809 2.147078 2.981102 8 H 2.147080 1.123808 2.172880 3.271247 3.462012 9 H 2.140893 1.123170 2.176934 3.272301 3.844422 10 H 1.104146 2.212220 3.510794 3.782582 3.379606 11 H 3.782575 3.510796 2.212226 1.104144 2.182640 12 H 3.409847 3.985130 3.467439 2.198245 1.099676 13 H 2.198244 3.467432 3.985101 3.409843 2.159991 14 H 3.272321 2.176932 1.123170 2.140890 3.415289 15 C 3.710367 4.317559 3.894725 2.766056 2.894854 16 C 2.824613 3.060887 2.672614 2.014349 2.651641 17 C 2.014271 2.672593 3.060953 2.824672 3.004262 18 C 2.766052 3.894747 4.317598 3.710370 3.389800 19 O 3.659312 4.676150 4.676147 3.659291 3.309289 20 H 3.581949 3.390627 2.734157 2.397679 3.443135 21 H 2.397628 2.734199 3.390786 3.582069 3.931615 22 O 3.326154 4.627340 5.307692 4.792461 4.259562 23 O 4.792472 5.307648 4.627292 3.326143 3.476937 6 7 8 9 10 6 C 0.000000 7 H 3.461951 0.000000 8 H 2.981116 2.270132 0.000000 9 H 3.415288 2.903230 1.801880 0.000000 10 H 2.182635 4.216105 2.588716 2.506477 0.000000 11 H 3.379604 2.588762 4.216147 4.173415 4.878197 12 H 2.159991 3.781080 4.477256 4.942031 4.313860 13 H 1.099676 4.477176 3.781075 4.317761 2.501150 14 H 3.844422 1.801880 2.903208 2.282646 4.173454 15 C 3.389871 4.832235 5.340873 4.653172 4.449292 16 C 3.004281 3.729087 4.150103 3.256274 3.646140 17 C 2.651597 4.150151 3.729046 2.695879 2.482989 18 C 2.894823 5.340884 4.832245 4.055817 2.945681 19 O 3.309330 5.640876 5.640892 4.992838 4.101286 20 H 3.931591 3.738152 4.468234 3.370047 4.405714 21 H 3.443111 4.468380 3.738153 2.309361 2.556298 22 O 3.476880 6.287430 5.427684 4.740871 3.106412 23 O 4.259664 5.427658 6.287426 5.709850 5.594055 11 12 13 14 15 11 H 0.000000 12 H 2.501168 0.000000 13 H 4.313867 2.532416 0.000000 14 H 2.506449 4.317762 4.942032 0.000000 15 C 2.945630 3.128213 3.944412 4.055789 0.000000 16 C 2.483046 3.348569 3.861841 2.695917 1.493665 17 C 3.646179 3.861803 3.348517 3.256414 2.358424 18 C 4.449257 3.944289 3.128182 4.653278 2.279358 19 O 4.101207 3.511182 3.511272 4.992865 1.407801 20 H 2.556370 4.129766 4.872270 2.309324 2.236930 21 H 4.405819 4.872268 4.129707 3.370302 3.319656 22 O 5.594005 4.748084 3.362886 5.709976 3.406629 23 O 3.106333 3.362971 4.748260 4.740784 1.221491 16 17 18 19 20 16 C 0.000000 17 C 1.461422 0.000000 18 C 2.358418 1.493674 0.000000 19 O 2.377505 2.377513 1.407798 0.000000 20 H 1.097376 2.249812 3.319676 3.315623 0.000000 21 H 2.249806 1.097379 2.236926 3.315605 2.639487 22 O 3.568714 2.500341 1.221491 2.232941 4.504812 23 O 2.500337 3.568721 3.406627 2.232940 2.929565 21 22 23 21 H 0.000000 22 O 2.929560 0.000000 23 O 4.504790 4.436808 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): 1.2658201 0.8664381 0.6551639 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 469.4216118142 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\New folder\guessed ts_freeze_derivative3_IRC100.chk" B after Tr= -0.000012 0.000000 0.000000 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) = -0.651540343846E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-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 -0.028123698 0.009006109 -0.027733896 2 6 0.000643284 -0.000093343 0.000022088 3 6 0.000643864 0.000094493 0.000021000 4 6 -0.028121034 -0.009005921 -0.027735936 5 6 -0.002035529 -0.005396383 0.004592295 6 6 -0.002039612 0.005395126 0.004592586 7 1 -0.000600391 0.000292497 0.000880380 8 1 -0.000600307 -0.000292436 0.000880249 9 1 0.000846684 0.000145969 -0.000096042 10 1 -0.000360032 0.000374644 -0.000193381 11 1 -0.000360070 -0.000374683 -0.000193419 12 1 0.002425251 0.000550132 0.000893295 13 1 0.002424710 -0.000549927 0.000893200 14 1 0.000846913 -0.000145763 -0.000096085 15 6 0.002532444 0.000125736 0.000669602 16 6 0.026743776 0.012735425 0.025408737 17 6 0.026745743 -0.012735327 0.025408019 18 6 0.002533967 -0.000126376 0.000669561 19 8 0.002158438 -0.000000573 -0.004729810 20 1 -0.002357887 -0.001610828 -0.001290901 21 1 -0.002357832 0.001611213 -0.001290772 22 8 -0.000794479 0.001092782 -0.000785337 23 8 -0.000794204 -0.001092567 -0.000785431 ------------------------------------------------------------------- Cartesian Forces: Max 0.028123698 RMS 0.009722162 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 = 0.005999536 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25879 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 1.321072 -1.337189 0.218834 2 6 0 2.486204 -0.761725 -0.527073 3 6 0 2.486208 0.761804 -0.526976 4 6 0 1.321062 1.337186 0.218964 5 6 0 0.922635 0.679948 1.438349 6 6 0 0.922669 -0.680063 1.438294 7 1 0 3.444722 1.136807 -0.077309 8 1 0 3.444728 -1.136791 -0.077482 9 1 0 2.456219 -1.140438 -1.584149 10 1 0 1.224976 -2.437024 0.175629 11 1 0 1.224905 2.437016 0.175817 12 1 0 0.494062 1.269420 2.261301 13 1 0 0.494143 -1.269625 2.261207 14 1 0 2.456260 1.140649 -1.584006 15 6 0 -1.379482 1.139736 -0.254655 16 6 0 -0.133377 0.736483 -0.977254 17 6 0 -0.133377 -0.736500 -0.977248 18 6 0 -1.379492 -1.139724 -0.254629 19 8 0 -2.069062 0.000013 0.199499 20 1 0 0.153425 1.311222 -1.868719 21 1 0 0.153351 -1.311234 -1.868743 22 8 0 -1.868835 -2.217984 0.045453 23 8 0 -1.868818 2.218004 0.045409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498355 0.000000 3 C 2.513871 1.523529 0.000000 4 C 2.674375 2.513872 1.498352 0.000000 5 C 2.390567 2.895868 2.512761 1.441390 0.000000 6 C 1.441396 2.512762 2.895846 2.390559 1.360011 7 H 3.273873 2.173814 1.123199 2.153569 2.977728 8 H 2.153572 1.123199 2.173814 3.273896 3.458212 9 H 2.139630 1.123268 2.176474 3.267785 3.847230 10 H 1.104870 2.211586 3.509539 3.775681 3.376593 11 H 3.775674 3.509540 2.211592 1.104868 2.184638 12 H 3.413214 3.983618 3.464219 2.204464 1.099274 13 H 2.204465 3.464213 3.983591 3.413211 2.159058 14 H 3.267807 2.176472 1.123269 2.139627 3.420363 15 C 3.694907 4.316629 3.893655 2.748862 2.894376 16 C 2.801101 3.051146 2.658123 1.976657 2.636949 17 C 1.976579 2.658101 3.051211 2.801159 2.992757 18 C 2.748856 3.893676 4.316668 3.694911 3.387797 19 O 3.644379 4.675318 4.675316 3.644359 3.308673 20 H 3.568663 3.396907 2.746636 2.392169 3.453533 21 H 2.392117 2.746678 3.397065 3.568781 3.936174 22 O 3.313815 4.627617 5.307845 4.779621 4.257989 23 O 4.779631 5.307800 4.627569 3.313804 3.478234 6 7 8 9 10 6 C 0.000000 7 H 3.458152 0.000000 8 H 2.977743 2.273598 0.000000 9 H 3.420362 2.904057 1.802001 0.000000 10 H 2.184633 4.214679 2.584950 2.508768 0.000000 11 H 3.376592 2.584996 4.214720 4.172743 4.874039 12 H 2.159058 3.767371 4.468354 4.944185 4.315321 13 H 1.099274 4.468276 3.767368 4.318934 2.499314 14 H 3.847231 1.802001 2.904035 2.281087 4.172783 15 C 3.387867 4.827463 5.337318 4.656108 4.445397 16 C 2.992776 3.711193 4.137823 3.255328 3.639424 17 C 2.636904 4.137870 3.711152 2.690261 2.462932 18 C 2.894343 5.337329 4.827472 4.059594 2.941321 19 O 3.308712 5.636554 5.636570 4.996018 4.097610 20 H 3.936151 3.751294 4.475932 3.375571 4.401924 21 H 3.453508 4.476077 3.751294 2.326664 2.568120 22 O 3.478175 6.285187 5.423840 4.745819 3.104286 23 O 4.258089 5.423814 6.285183 5.713190 5.590868 11 12 13 14 15 11 H 0.000000 12 H 2.499331 0.000000 13 H 4.315327 2.539045 0.000000 14 H 2.508741 4.318935 4.944187 0.000000 15 C 2.941270 3.139589 3.955382 4.059568 0.000000 16 C 2.462989 3.341548 3.860813 2.690300 1.495841 17 C 3.639463 3.860777 3.341495 3.255467 2.365413 18 C 4.445361 3.955260 3.139556 4.656215 2.279459 19 O 4.097531 3.525908 3.525995 4.996047 1.407389 20 H 2.568191 4.144255 4.881920 2.326630 2.232580 21 H 4.402026 4.881919 4.144195 3.375825 3.310908 22 O 5.590817 4.759753 3.375294 5.713318 3.406437 23 O 3.104206 3.375380 4.759926 4.745734 1.221537 16 17 18 19 20 16 C 0.000000 17 C 1.472983 0.000000 18 C 2.365406 1.495851 0.000000 19 O 2.382019 2.382029 1.407387 0.000000 20 H 1.098767 2.251698 3.310930 3.306999 0.000000 21 H 2.251691 1.098771 2.232575 3.306980 2.622457 22 O 3.575839 2.500505 1.221536 2.232337 4.495430 23 O 2.500500 3.575846 3.406435 2.232337 2.928414 21 22 23 21 H 0.000000 22 O 2.928409 0.000000 23 O 4.495406 4.435988 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): 1.2681649 0.8687524 0.6562908 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 469.6747762714 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\New folder\guessed ts_freeze_derivative3_IRC100.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) = -0.718202066010E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-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=4.59D-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=3.45D-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=1.71D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=2.51D-08 Max=1.96D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.30D-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 -0.032673097 0.010758054 -0.031142850 2 6 0.000177040 -0.000069205 -0.000068850 3 6 0.000177855 0.000070081 -0.000069813 4 6 -0.032669814 -0.010757304 -0.031144601 5 6 -0.002029288 -0.004818169 0.004100355 6 6 -0.002032940 0.004816994 0.004100511 7 1 -0.000807361 0.000361311 0.001121507 8 1 -0.000807340 -0.000361343 0.001121448 9 1 0.001041160 0.000152089 -0.000102347 10 1 -0.000498015 0.000490188 -0.000323422 11 1 -0.000498070 -0.000490187 -0.000323503 12 1 0.002842130 0.000650077 0.000966425 13 1 0.002841581 -0.000649916 0.000966248 14 1 0.001041324 -0.000151936 -0.000102381 15 6 0.003380649 0.000136562 0.001373317 16 6 0.030631601 0.013287069 0.029269841 17 6 0.030633958 -0.013287081 0.029269274 18 6 0.003382359 -0.000137236 0.001373382 19 8 0.002474556 -0.000000600 -0.005918063 20 1 -0.002355093 -0.001833976 -0.001120493 21 1 -0.002355057 0.001834352 -0.001120333 22 8 -0.000949158 0.001397144 -0.001112808 23 8 -0.000948978 -0.001396966 -0.001112844 ------------------------------------------------------------------- Cartesian Forces: Max 0.032673097 RMS 0.011073203 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 = 0.004343217 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25879 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 1.307316 -1.332604 0.205892 2 6 0 2.486154 -0.761744 -0.527119 3 6 0 2.486159 0.761824 -0.527023 4 6 0 1.307307 1.332601 0.206022 5 6 0 0.921847 0.678091 1.439845 6 6 0 0.921879 -0.678207 1.439790 7 1 0 3.440442 1.138668 -0.071424 8 1 0 3.440447 -1.138652 -0.071597 9 1 0 2.461562 -1.139741 -1.584654 10 1 0 1.222250 -2.434573 0.173747 11 1 0 1.222178 2.434565 0.173935 12 1 0 0.508270 1.272811 2.266132 13 1 0 0.508349 -1.273015 2.266036 14 1 0 2.461603 1.139953 -1.584511 15 6 0 -1.377962 1.139787 -0.253956 16 6 0 -0.120575 0.741778 -0.964902 17 6 0 -0.120575 -0.741795 -0.964896 18 6 0 -1.377972 -1.139775 -0.253930 19 8 0 -2.068284 0.000013 0.197563 20 1 0 0.142731 1.302561 -1.874160 21 1 0 0.142657 -1.302571 -1.874184 22 8 0 -1.869136 -2.217524 0.045069 23 8 0 -1.869120 2.217544 0.045025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500948 0.000000 3 C 2.512660 1.523567 0.000000 4 C 2.665205 2.512659 1.500944 0.000000 5 C 2.390422 2.896399 2.514489 1.448890 0.000000 6 C 1.448896 2.514491 2.896379 2.390415 1.356298 7 H 3.276326 2.174831 1.122603 2.159826 2.973111 8 H 2.159830 1.122602 2.174831 3.276347 3.453746 9 H 2.139050 1.123329 2.176037 3.263633 3.850043 10 H 1.105715 2.210661 3.507919 3.768272 3.373710 11 H 3.768266 3.507920 2.210668 1.105713 2.185847 12 H 3.416321 3.981669 3.460472 2.210450 1.098858 13 H 2.210451 3.460466 3.981643 3.416318 2.158792 14 H 3.263658 2.176036 1.123329 2.139047 3.425040 15 C 3.678980 4.315302 3.892153 2.731196 2.893310 16 C 2.777174 3.040932 2.643332 1.938810 2.621737 17 C 1.938730 2.643309 3.040997 2.777232 2.980855 18 C 2.731189 3.892172 4.315341 3.678984 3.385657 19 O 3.629134 4.674221 4.674220 3.629116 3.308162 20 H 3.553445 3.401103 2.756598 2.384177 3.461158 21 H 2.384125 2.756638 3.401260 3.553561 3.938648 22 O 3.301333 4.627661 5.307768 4.766454 4.256709 23 O 4.766463 5.307722 4.627614 3.301323 3.479214 6 7 8 9 10 6 C 0.000000 7 H 3.453687 0.000000 8 H 2.973127 2.277321 0.000000 9 H 3.425040 2.905034 1.802099 0.000000 10 H 2.185843 4.212901 2.580698 2.510868 0.000000 11 H 3.373709 2.580744 4.212943 4.171854 4.869138 12 H 2.158792 3.752305 4.458452 4.946141 4.316542 13 H 1.098857 4.458374 3.752304 4.319794 2.497308 14 H 3.850046 1.802099 2.905011 2.279694 4.171895 15 C 3.385727 4.821860 5.333067 4.659286 4.440730 16 C 2.980874 3.692786 4.124911 3.254480 3.631653 17 C 2.621691 4.124957 3.692744 2.685124 2.442372 18 C 2.893276 5.333078 4.821868 4.063600 2.936079 19 O 3.308200 5.631603 5.631618 4.999484 4.093334 20 H 3.938626 3.761863 4.481483 3.380182 4.396072 21 H 3.461133 4.481626 3.761862 2.342575 2.577008 22 O 3.479154 6.282453 5.419341 4.751059 3.101667 23 O 4.256808 5.419315 6.282448 5.716819 5.587068 11 12 13 14 15 11 H 0.000000 12 H 2.497324 0.000000 13 H 4.316548 2.545826 0.000000 14 H 2.510842 4.319794 4.946143 0.000000 15 C 2.936029 3.150621 3.966124 4.063575 0.000000 16 C 2.442429 3.334220 3.859261 2.685164 1.498291 17 C 3.631691 3.859226 3.334166 3.254619 2.372089 18 C 4.440693 3.966005 3.150585 4.659393 2.279563 19 O 4.093256 3.540851 3.540935 4.999513 1.406947 20 H 2.577078 4.156504 4.889631 2.342543 2.228018 21 H 4.396173 4.889630 4.156445 3.380436 3.301899 22 O 5.587017 4.771543 3.387806 5.716948 3.406201 23 O 3.101586 3.387894 4.771713 4.750974 1.221550 16 17 18 19 20 16 C 0.000000 17 C 1.483573 0.000000 18 C 2.372081 1.498302 0.000000 19 O 2.386443 2.386453 1.406945 0.000000 20 H 1.100254 2.252883 3.301922 3.298068 0.000000 21 H 2.252875 1.100257 2.228012 3.298048 2.605131 22 O 3.582593 2.501054 1.221550 2.231677 4.485760 23 O 2.501049 3.582602 3.406199 2.231676 2.927116 21 22 23 21 H 0.000000 22 O 2.927112 0.000000 23 O 4.485735 4.435068 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): 1.2707318 0.8712087 0.6574738 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 469.9588376785 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\New folder\guessed ts_freeze_derivative3_IRC100.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) = -0.792337397945E-01 A.U. after 13 cycles NFock= 12 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=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.04D-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 -0.036327397 0.012258448 -0.033575223 2 6 -0.000457395 -0.000039628 -0.000171226 3 6 -0.000456419 0.000040278 -0.000172076 4 6 -0.036323736 -0.012257358 -0.033576878 5 6 -0.001910175 -0.004089591 0.003298028 6 6 -0.001913529 0.004088541 0.003298064 7 1 -0.001020700 0.000418635 0.001353532 8 1 -0.001020726 -0.000418743 0.001353529 9 1 0.001215503 0.000143286 -0.000098750 10 1 -0.000649883 0.000603168 -0.000468595 11 1 -0.000649933 -0.000603137 -0.000468698 12 1 0.003176120 0.000725696 0.000978752 13 1 0.003175571 -0.000725560 0.000978523 14 1 0.001215616 -0.000143172 -0.000098773 15 6 0.004280818 0.000136200 0.002161175 16 6 0.033588250 0.013297568 0.032357617 17 6 0.033590742 -0.013297583 0.032357045 18 6 0.004282671 -0.000136910 0.002161315 19 8 0.002736570 -0.000000633 -0.007046211 20 1 -0.002201839 -0.001989802 -0.000842656 21 1 -0.002201795 0.001990160 -0.000842475 22 8 -0.001064213 0.001690059 -0.001468013 23 8 -0.001064122 -0.001689922 -0.001468006 ------------------------------------------------------------------- Cartesian Forces: Max 0.036327397 RMS 0.012116715 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 = 0.003250398 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25879 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 1.293342 -1.327839 0.193131 2 6 0 2.485852 -0.761750 -0.527200 3 6 0 2.485857 0.761830 -0.527103 4 6 0 1.293334 1.327836 0.193260 5 6 0 0.921174 0.676657 1.440899 6 6 0 0.921205 -0.676773 1.440844 7 1 0 3.435537 1.140623 -0.064973 8 1 0 3.435543 -1.140607 -0.065146 9 1 0 2.467239 -1.139160 -1.585092 10 1 0 1.219045 -2.431797 0.171359 11 1 0 1.218973 2.431789 0.171546 12 1 0 0.522770 1.276240 2.270555 13 1 0 0.522846 -1.276443 2.270458 14 1 0 2.467281 1.139373 -1.584949 15 6 0 -1.376217 1.139835 -0.253009 16 6 0 -0.107743 0.746635 -0.952427 17 6 0 -0.107742 -0.746652 -0.952421 18 6 0 -1.376226 -1.139824 -0.252983 19 8 0 -2.067494 0.000012 0.195464 20 1 0 0.133661 1.293887 -1.877747 21 1 0 0.133588 -1.293895 -1.877770 22 8 0 -1.869442 -2.217017 0.044612 23 8 0 -1.869426 2.217038 0.044568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503799 0.000000 3 C 2.511483 1.523581 0.000000 4 C 2.655675 2.511480 1.503794 0.000000 5 C 2.390280 2.896661 2.515656 1.455728 0.000000 6 C 1.455734 2.515658 2.896642 2.390273 1.353430 7 H 3.278555 2.175909 1.122025 2.165818 2.967312 8 H 2.165823 1.122025 2.175908 3.278574 3.448576 9 H 2.139091 1.123353 2.175650 3.259856 3.852809 10 H 1.106670 2.209489 3.505984 3.760431 3.370897 11 H 3.760425 3.505984 2.209495 1.106667 2.186420 12 H 3.419167 3.979262 3.456186 2.216210 1.098433 13 H 2.216212 3.456182 3.979237 3.419163 2.159035 14 H 3.259883 2.175649 1.123353 2.139088 3.429331 15 C 3.662649 4.313558 3.890197 2.713117 2.891689 16 C 2.752959 3.030310 2.628287 1.900897 2.606065 17 C 1.900816 2.628264 3.030375 2.753016 2.968578 18 C 2.713109 3.890216 4.313597 3.662653 3.383324 19 O 3.613643 4.672846 4.672845 3.613625 3.307732 20 H 3.536501 3.403296 2.764082 2.373829 3.466203 21 H 2.373776 2.764121 3.403451 3.536616 3.939154 22 O 3.288754 4.627457 5.307450 4.753024 4.255644 23 O 4.753032 5.307404 4.627410 3.288744 3.479936 6 7 8 9 10 6 C 0.000000 7 H 3.448518 0.000000 8 H 2.967329 2.281230 0.000000 9 H 3.429331 2.906161 1.802179 0.000000 10 H 2.186415 4.210804 2.576038 2.512771 0.000000 11 H 3.370896 2.576084 4.210846 4.170806 4.863586 12 H 2.159035 3.735947 4.447572 4.947841 4.317518 13 H 1.098433 4.447496 3.735947 4.320275 2.495146 14 H 3.852812 1.802179 2.906139 2.278533 4.170847 15 C 3.383394 4.815427 5.328108 4.662662 4.435316 16 C 2.968597 3.673913 4.111426 3.253770 3.622939 17 C 2.606018 4.111471 3.673871 2.680460 2.421355 18 C 2.891653 5.328118 4.815434 4.067768 2.929964 19 O 3.307769 5.626027 5.626042 5.003189 4.088474 20 H 3.939134 3.769884 4.484942 3.383925 4.388350 21 H 3.466177 4.485084 3.769882 2.357017 2.583015 22 O 3.479875 6.279217 5.414201 4.756523 3.098540 23 O 4.255743 5.414176 6.279212 5.720709 5.582687 11 12 13 14 15 11 H 0.000000 12 H 2.495161 0.000000 13 H 4.317524 2.552684 0.000000 14 H 2.512745 4.320274 4.947844 0.000000 15 C 2.929915 3.161192 3.976522 4.067744 0.000000 16 C 2.421412 3.326506 3.857133 2.680500 1.500938 17 C 3.622976 3.857098 3.326450 3.253909 2.378452 18 C 4.435279 3.976405 3.161154 4.662769 2.279659 19 O 4.088395 3.555872 3.555953 5.003219 1.406481 20 H 2.583085 4.166549 4.895474 2.356987 2.223339 21 H 4.388449 4.895474 4.166488 3.384178 3.292780 22 O 5.582636 4.783340 3.400310 5.720839 3.405922 23 O 3.098459 3.400399 4.783509 4.756439 1.221545 16 17 18 19 20 16 C 0.000000 17 C 1.493286 0.000000 18 C 2.378444 1.500949 0.000000 19 O 2.390758 2.390769 1.406479 0.000000 20 H 1.101807 2.253509 3.292805 3.288982 0.000000 21 H 2.253500 1.101811 2.223333 3.288961 2.587782 22 O 3.588997 2.501927 1.221545 2.230964 4.475973 23 O 2.501921 3.589007 3.405921 2.230964 2.925724 21 22 23 21 H 0.000000 22 O 2.925720 0.000000 23 O 4.475947 4.434055 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): 1.2735100 0.8738028 0.6587117 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 470.2728564057 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\New folder\guessed ts_freeze_derivative3_IRC100.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) = -0.872263314906E-01 A.U. after 12 cycles NFock= 11 Conv=0.76D-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=6.69D-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 -0.039230441 0.013505414 -0.035301782 2 6 -0.001192509 -0.000008797 -0.000270735 3 6 -0.001191423 0.000009252 -0.000271490 4 6 -0.039226760 -0.013504194 -0.035303607 5 6 -0.001727536 -0.003386830 0.002358061 6 6 -0.001730663 0.003385918 0.002358008 7 1 -0.001232313 0.000463888 0.001570305 8 1 -0.001232373 -0.000464061 0.001570347 9 1 0.001367318 0.000122753 -0.000086257 10 1 -0.000804315 0.000706045 -0.000614989 11 1 -0.000804347 -0.000705995 -0.000615107 12 1 0.003441888 0.000781911 0.000945919 13 1 0.003441344 -0.000781790 0.000945658 14 1 0.001367393 -0.000122671 -0.000086268 15 6 0.005192236 0.000125726 0.002972457 16 6 0.035796603 0.013027560 0.034834435 17 6 0.035798910 -0.013027434 0.034833625 18 6 0.005194189 -0.000126457 0.002972640 19 8 0.002969260 -0.000000668 -0.008101177 20 1 -0.001960006 -0.002090429 -0.000519910 21 1 -0.001959945 0.002090769 -0.000519724 22 8 -0.001138259 0.001963574 -0.001835225 23 8 -0.001138253 -0.001963485 -0.001835183 ------------------------------------------------------------------- Cartesian Forces: Max 0.039230441 RMS 0.012926404 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 = 0.000003653 at pt 29 Maximum DWI gradient std dev = 0.002482672 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 1.81158 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279206 -1.322932 0.180544 2 6 0 2.485298 -0.761746 -0.527309 3 6 0 2.485304 0.761826 -0.527213 4 6 0 1.279199 1.322930 0.180672 5 6 0 0.920608 0.675543 1.441556 6 6 0 0.920639 -0.675660 1.441501 7 1 0 3.430029 1.142640 -0.057995 8 1 0 3.430034 -1.142625 -0.058168 9 1 0 2.473203 -1.138715 -1.585443 10 1 0 1.215378 -2.428751 0.168504 11 1 0 1.215306 2.428743 0.168690 12 1 0 0.537495 1.279687 2.274531 13 1 0 0.537569 -1.279890 2.274433 14 1 0 2.473245 1.138928 -1.585300 15 6 0 -1.374248 1.139876 -0.251830 16 6 0 -0.094927 0.751114 -0.939845 17 6 0 -0.094925 -0.751131 -0.939840 18 6 0 -1.374256 -1.139865 -0.251804 19 8 0 -2.066687 0.000012 0.193210 20 1 0 0.126154 1.285285 -1.879685 21 1 0 0.126081 -1.285292 -1.879707 22 8 0 -1.869746 -2.216468 0.044083 23 8 0 -1.869729 2.216489 0.044038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506866 0.000000 3 C 2.510341 1.523572 0.000000 4 C 2.645862 2.510336 1.506860 0.000000 5 C 2.390114 2.896633 2.516301 1.462028 0.000000 6 C 1.462034 2.516303 2.896615 2.390108 1.351202 7 H 3.280546 2.177029 1.121468 2.171528 2.960409 8 H 2.171533 1.121467 2.177029 3.280564 3.442691 9 H 2.139690 1.123343 2.175328 3.256456 3.855490 10 H 1.107725 2.208112 3.503786 3.752244 3.368114 11 H 3.752238 3.503786 2.208119 1.107722 2.186492 12 H 3.421775 3.976392 3.451364 2.221765 1.098004 13 H 2.221767 3.451359 3.976367 3.421772 2.159657 14 H 3.256484 2.175328 1.123343 2.139687 3.433259 15 C 3.645982 4.311398 3.887788 2.694689 2.889555 16 C 2.728586 3.019353 2.613039 1.862997 2.589999 17 C 1.862915 2.613015 3.019418 2.728643 2.955969 18 C 2.694679 3.887806 4.311436 3.645987 3.380766 19 O 3.597963 4.671187 4.671187 3.597947 3.307362 20 H 3.518077 3.403647 2.769256 2.361356 3.468946 21 H 2.361302 2.769293 3.403802 3.518191 3.937885 22 O 3.276115 4.626999 5.306890 4.739394 4.254731 23 O 4.739402 5.306843 4.626952 3.276106 3.480453 6 7 8 9 10 6 C 0.000000 7 H 3.442635 0.000000 8 H 2.960427 2.285265 0.000000 9 H 3.433258 2.907438 1.802251 0.000000 10 H 2.186486 4.208422 2.571031 2.514487 0.000000 11 H 3.368114 2.571079 4.208463 4.169658 4.857494 12 H 2.159657 3.718361 4.435748 4.949246 4.318262 13 H 1.098004 4.435673 3.718363 4.320330 2.492838 14 H 3.855495 1.802251 2.907415 2.277643 4.169699 15 C 3.380835 4.808186 5.322447 4.666195 4.429215 16 C 2.955988 3.654623 4.097433 3.253236 3.613430 17 C 2.589951 4.097477 3.654579 2.676249 2.399944 18 C 2.889517 5.322456 4.808191 4.072043 2.923027 19 O 3.307397 5.619838 5.619853 5.007085 4.083069 20 H 3.937865 3.775512 4.486457 3.386885 4.378989 21 H 3.468919 4.486598 3.775508 2.370033 2.586355 22 O 3.480390 6.275479 5.408444 4.762154 3.094921 23 O 4.254830 5.408419 6.275475 5.724829 5.577780 11 12 13 14 15 11 H 0.000000 12 H 2.492854 0.000000 13 H 4.318268 2.559577 0.000000 14 H 2.514462 4.320328 4.949249 0.000000 15 C 2.922978 3.171247 3.986517 4.072020 0.000000 16 C 2.400000 3.318367 3.854427 2.676289 1.503716 17 C 3.613467 3.854394 3.318310 3.253374 2.384519 18 C 4.429177 3.986401 3.171207 4.666302 2.279742 19 O 4.082990 3.570886 3.570964 5.007116 1.405995 20 H 2.586424 4.174535 4.899600 2.370004 2.218617 21 H 4.379087 4.899600 4.174474 3.387137 3.283659 22 O 5.577729 4.795082 3.412742 5.724958 3.405603 23 O 3.094840 3.412832 4.795249 4.762070 1.221530 16 17 18 19 20 16 C 0.000000 17 C 1.502245 0.000000 18 C 2.384510 1.503727 0.000000 19 O 2.394954 2.394966 1.405994 0.000000 20 H 1.103410 2.253702 3.283684 3.279843 0.000000 21 H 2.253694 1.103415 2.218610 3.279821 2.570577 22 O 3.595086 2.503060 1.221529 2.230204 4.466182 23 O 2.503053 3.595096 3.405603 2.230205 2.924278 21 22 23 21 H 0.000000 22 O 2.924275 0.000000 23 O 4.466154 4.432957 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): 1.2764792 0.8765257 0.6600009 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 470.6148931982 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\New folder\guessed ts_freeze_derivative3_IRC100.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) = -0.956615349622E-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 -0.041410846 0.014472879 -0.036423398 2 6 -0.001976630 0.000021299 -0.000359297 3 6 -0.001975495 -0.000021028 -0.000359971 4 6 -0.041407634 -0.014471775 -0.036425762 5 6 -0.001507167 -0.002771915 0.001384099 6 6 -0.001510109 0.002771146 0.001384010 7 1 -0.001436282 0.000497424 0.001767787 8 1 -0.001436360 -0.000497648 0.001767858 9 1 0.001495498 0.000093598 -0.000065943 10 1 -0.000952374 0.000793498 -0.000752884 11 1 -0.000952385 -0.000793441 -0.000753011 12 1 0.003650861 0.000822802 0.000880489 13 1 0.003650322 -0.000822689 0.000880212 14 1 0.001495548 -0.000093546 -0.000065942 15 6 0.006077740 0.000108694 0.003767584 16 6 0.037310401 0.012602401 0.036735911 17 6 0.037312125 -0.012601938 0.036734538 18 6 0.006079722 -0.000109442 0.003767752 19 8 0.003188552 -0.000000692 -0.009074873 20 1 -0.001675028 -0.002147906 -0.000192355 21 1 -0.001674957 0.002148232 -0.000192186 22 8 -0.001172705 0.002212818 -0.002202337 23 8 -0.001172797 -0.002212772 -0.002202282 ------------------------------------------------------------------- Cartesian Forces: Max 0.041410846 RMS 0.013521660 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 = 0.001958213 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 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 1.264956 -1.317922 0.168125 2 6 0 2.484496 -0.761732 -0.527442 3 6 0 2.484502 0.761812 -0.527346 4 6 0 1.264951 1.317921 0.168253 5 6 0 0.920143 0.674668 1.441861 6 6 0 0.920172 -0.674785 1.441806 7 1 0 3.423924 1.144699 -0.050511 8 1 0 3.423929 -1.144686 -0.050683 9 1 0 2.479424 -1.138417 -1.585690 10 1 0 1.211271 -2.425487 0.165225 11 1 0 1.211199 2.425479 0.165411 12 1 0 0.552441 1.283149 2.278051 13 1 0 0.552513 -1.283351 2.277952 14 1 0 2.479466 1.138630 -1.585547 15 6 0 -1.372058 1.139911 -0.250431 16 6 0 -0.082168 0.755273 -0.927172 17 6 0 -0.082166 -0.755290 -0.927167 18 6 0 -1.372066 -1.139900 -0.250404 19 8 0 -2.065854 0.000012 0.190800 20 1 0 0.120074 1.276785 -1.880199 21 1 0 0.120001 -1.276791 -1.880221 22 8 0 -1.870043 -2.215879 0.043480 23 8 0 -1.870027 2.215900 0.043436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510112 0.000000 3 C 2.509237 1.523544 0.000000 4 C 2.635843 2.509230 1.510106 0.000000 5 C 2.389920 2.896308 2.516464 1.467905 0.000000 6 C 1.467911 2.516467 2.896291 2.389913 1.349453 7 H 3.282293 2.178180 1.120932 2.176931 2.952461 8 H 2.176936 1.120931 2.178179 3.282309 3.436085 9 H 2.140799 1.123301 2.175083 3.253437 3.858069 10 H 1.108869 2.206574 3.501378 3.743794 3.365340 11 H 3.743789 3.501378 2.206582 1.108865 2.186179 12 H 3.424184 3.973055 3.445999 2.227135 1.097574 13 H 2.227137 3.445995 3.973031 3.424181 2.160564 14 H 3.253467 2.175083 1.123301 2.140795 3.436852 15 C 3.629046 4.308827 3.884932 2.675967 2.886951 16 C 2.704175 3.008132 2.597634 1.825173 2.573605 17 C 1.825091 2.597610 3.008196 2.704232 2.943076 18 C 2.675957 3.884949 4.308866 3.629051 3.377964 19 O 3.582145 4.669241 4.669241 3.582129 3.307036 20 H 3.498413 3.402352 2.772351 2.347039 3.469689 21 H 2.346984 2.772388 3.402505 3.498526 3.935054 22 O 3.263447 4.626285 5.306087 4.725622 4.253924 23 O 4.725629 5.306040 4.626239 3.263438 3.480810 6 7 8 9 10 6 C 0.000000 7 H 3.436030 0.000000 8 H 2.952478 2.289385 0.000000 9 H 3.436851 2.908861 1.802324 0.000000 10 H 2.186173 4.205782 2.565721 2.516041 0.000000 11 H 3.365340 2.565769 4.205823 4.168465 4.850966 12 H 2.160564 3.699565 4.422989 4.950327 4.318804 13 H 1.097573 4.422914 3.699568 4.319921 2.490391 14 H 3.858074 1.802324 2.908839 2.277046 4.168507 15 C 3.378033 4.800150 5.316086 4.669861 4.422490 16 C 2.943095 3.634951 4.082989 3.252916 3.603270 17 C 2.573557 4.083032 3.634908 2.672486 2.378205 18 C 2.886912 5.316095 4.800154 4.076391 2.915324 19 O 3.307071 5.613038 5.613053 5.011136 4.077162 20 H 3.935035 3.778972 4.486213 3.389169 4.368214 21 H 3.469661 4.486353 3.778968 2.381758 2.587320 22 O 3.480746 6.271237 5.402080 4.767912 3.090834 23 O 4.254022 5.402056 6.271233 5.729154 5.572405 11 12 13 14 15 11 H 0.000000 12 H 2.490407 0.000000 13 H 4.318810 2.566500 0.000000 14 H 2.516016 4.319919 4.950330 0.000000 15 C 2.915275 3.180792 3.996109 4.076368 0.000000 16 C 2.378261 3.309809 3.851186 2.672525 1.506566 17 C 3.603306 3.851154 3.309751 3.253053 2.390310 18 C 4.422453 3.995996 3.180749 4.669968 2.279811 19 O 4.077083 3.585879 3.585954 5.011166 1.405491 20 H 2.587388 4.180673 4.902196 2.381730 2.213897 21 H 4.368310 4.902196 4.180611 3.389420 3.274585 22 O 5.572354 4.806760 3.425091 5.729284 3.405246 23 O 3.090753 3.425183 4.806924 4.767828 1.221508 16 17 18 19 20 16 C 0.000000 17 C 1.510564 0.000000 18 C 2.390300 1.506577 0.000000 19 O 2.399018 2.399031 1.405490 0.000000 20 H 1.105051 2.253553 3.274611 3.270698 0.000000 21 H 2.253544 1.105055 2.213889 3.270675 2.553577 22 O 3.600891 2.504393 1.221508 2.229399 4.456435 23 O 2.504385 3.600901 3.405246 2.229400 2.922808 21 22 23 21 H 0.000000 22 O 2.922805 0.000000 23 O 4.456406 4.431779 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): 1.2796160 0.8793681 0.6613379 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 470.9828254552 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\New folder\guessed ts_freeze_derivative3_IRC100.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) = -0.104402351490 A.U. after 12 cycles NFock= 11 Conv=0.75D-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=3.28D-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 -0.042787098 0.015105179 -0.036907464 2 6 -0.002769921 0.000049692 -0.000431697 3 6 -0.002768802 -0.000049593 -0.000432315 4 6 -0.042784967 -0.015104484 -0.036910799 5 6 -0.001258274 -0.002251946 0.000436344 6 6 -0.001261036 0.002251312 0.000436294 7 1 -0.001627340 0.000519373 0.001942664 8 1 -0.001627419 -0.000519638 0.001942752 9 1 0.001599073 0.000058310 -0.000038526 10 1 -0.001087181 0.000860537 -0.000875668 11 1 -0.001087177 -0.000860492 -0.000875807 12 1 0.003809982 0.000850795 0.000791894 13 1 0.003809447 -0.000850682 0.000791617 14 1 0.001599107 -0.000058288 -0.000038517 15 6 0.006903182 0.000089286 0.004520113 16 6 0.038064304 0.012049261 0.037989811 17 6 0.038064929 -0.012048215 0.037987457 18 6 0.006905144 -0.000090029 0.004520206 19 8 0.003400856 -0.000000704 -0.009959044 20 1 -0.001377639 -0.002170676 0.000114675 21 1 -0.001377565 0.002170999 0.000114803 22 8 -0.001170706 0.002433370 -0.002559426 23 8 -0.001170899 -0.002433366 -0.002559368 ------------------------------------------------------------------- Cartesian Forces: Max 0.042787098 RMS 0.013878112 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 = 0.000004304 at pt 28 Maximum DWI gradient std dev = 0.001619340 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25881 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 1.250633 -1.312849 0.155869 2 6 0 2.483446 -0.761709 -0.527593 3 6 0 2.483453 0.761789 -0.527498 4 6 0 1.250629 1.312847 0.155996 5 6 0 0.919773 0.673972 1.441853 6 6 0 0.919802 -0.674089 1.441798 7 1 0 3.417207 1.146789 -0.042508 8 1 0 3.417212 -1.146777 -0.042680 9 1 0 2.485900 -1.138273 -1.585815 10 1 0 1.206737 -2.422053 0.161556 11 1 0 1.206665 2.422045 0.161741 12 1 0 0.567675 1.286640 2.281129 13 1 0 0.567745 -1.286842 2.281029 14 1 0 2.485943 1.138486 -1.585672 15 6 0 -1.369645 1.139939 -0.248814 16 6 0 -0.069509 0.759159 -0.914419 17 6 0 -0.069506 -0.759175 -0.914415 18 6 0 -1.369652 -1.139928 -0.248788 19 8 0 -2.064983 0.000012 0.188222 20 1 0 0.115249 1.268368 -1.879507 21 1 0 0.115177 -1.268373 -1.879528 22 8 0 -1.870331 -2.215250 0.042801 23 8 0 -1.870315 2.215270 0.042756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513507 0.000000 3 C 2.508178 1.523498 0.000000 4 C 2.625696 2.508170 1.513500 0.000000 5 C 2.389703 2.895682 2.516178 1.473451 0.000000 6 C 1.473457 2.516180 2.895665 2.389696 1.348060 7 H 3.283780 2.179354 1.120419 2.181981 2.943478 8 H 2.181986 1.120418 2.179353 3.283795 3.428727 9 H 2.142388 1.123227 2.174920 3.250814 3.860539 10 H 1.110087 2.204916 3.498807 3.735162 3.362570 11 H 3.735157 3.498806 2.204923 1.110084 2.185579 12 H 3.426441 3.969236 3.440067 2.232332 1.097141 13 H 2.232334 3.440063 3.969212 3.426438 2.161695 14 H 3.250846 2.174920 1.123227 2.142384 3.440141 15 C 3.611896 4.305844 3.881627 2.656991 2.883907 16 C 2.679833 2.996707 2.582117 1.787490 2.556943 17 C 1.787409 2.582093 2.996771 2.679890 2.929946 18 C 2.656981 3.881643 4.305883 3.611901 3.374903 19 O 3.566225 4.666992 4.666993 3.566210 3.306748 20 H 3.477720 3.399594 2.773615 2.331166 3.468717 21 H 2.331112 2.773650 3.399746 3.477831 3.930859 22 O 3.250774 4.625311 5.305038 4.711759 4.253190 23 O 4.711765 5.304991 4.625266 3.250765 3.481043 6 7 8 9 10 6 C 0.000000 7 H 3.428673 0.000000 8 H 2.943496 2.293566 0.000000 9 H 3.440141 2.910436 1.802409 0.000000 10 H 2.185573 4.202910 2.560125 2.517469 0.000000 11 H 3.362571 2.560174 4.202951 4.167284 4.844098 12 H 2.161695 3.679495 4.409248 4.951065 4.319189 13 H 1.097141 4.409174 3.679498 4.319013 2.487807 14 H 3.860544 1.802409 2.910415 2.276759 4.167326 15 C 3.374971 4.791301 5.309008 4.673655 4.415193 16 C 2.929965 3.614924 4.068137 3.252865 3.592580 17 C 2.556895 4.068181 3.614881 2.669194 2.356199 18 C 2.883867 5.309016 4.791304 4.080800 2.906890 19 O 3.306781 5.605599 5.605613 5.015320 4.070781 20 H 3.930841 3.780512 4.484397 3.390894 4.356201 21 H 3.468689 4.484536 3.780507 2.392389 2.586214 22 O 3.480978 6.266470 5.395095 4.773784 3.086295 23 O 4.253288 5.395073 6.266466 5.733681 5.566608 11 12 13 14 15 11 H 0.000000 12 H 2.487822 0.000000 13 H 4.319194 2.573482 0.000000 14 H 2.517445 4.319010 4.951068 0.000000 15 C 2.906841 3.189882 4.005352 4.080778 0.000000 16 C 2.356253 3.300874 3.847479 2.669232 1.509430 17 C 3.592615 3.847449 3.300815 3.253002 2.395833 18 C 4.415155 4.005240 3.189837 4.673761 2.279867 19 O 4.070703 3.600911 3.600984 5.015351 1.404965 20 H 2.586281 4.185202 4.903459 2.392362 2.209200 21 H 4.356296 4.903459 4.185139 3.391143 3.265561 22 O 5.566557 4.818425 3.437415 5.733811 3.404851 23 O 3.086214 3.437508 4.818587 4.773701 1.221483 16 17 18 19 20 16 C 0.000000 17 C 1.518334 0.000000 18 C 2.395823 1.509441 0.000000 19 O 2.402923 2.402936 1.404964 0.000000 20 H 1.106718 2.253102 3.265589 3.261540 0.000000 21 H 2.253093 1.106722 2.209192 3.261516 2.536742 22 O 3.606430 2.505870 1.221482 2.228547 4.446728 23 O 2.505862 3.606440 3.404851 2.228548 2.921332 21 22 23 21 H 0.000000 22 O 2.921329 0.000000 23 O 4.446698 4.430519 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): 1.2828992 0.8823229 0.6627201 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 471.3749427243 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\New folder\guessed ts_freeze_derivative3_IRC100.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) = -0.113286682928 A.U. after 12 cycles NFock= 11 Conv=0.61D-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 -0.043186207 0.015317481 -0.036626959 2 6 -0.003538788 0.000075489 -0.000482663 3 6 -0.003537780 -0.000075573 -0.000483257 4 6 -0.043185817 -0.015317520 -0.036631713 5 6 -0.000978982 -0.001813619 -0.000447209 6 6 -0.000981555 0.001813110 -0.000447142 7 1 -0.001799394 0.000528932 0.002091052 8 1 -0.001799450 -0.000529220 0.002091134 9 1 0.001676255 0.000018663 -0.000004397 10 1 -0.001202851 0.000901175 -0.000978307 11 1 -0.001202846 -0.000901163 -0.000978468 12 1 0.003921521 0.000866375 0.000687214 13 1 0.003920989 -0.000866256 0.000686954 14 1 0.001676292 -0.000018672 -0.000004382 15 6 0.007633710 0.000071707 0.005209709 16 6 0.037898022 0.011332589 0.038439986 17 6 0.037897032 -0.011330692 0.038436233 18 6 0.007635568 -0.000072403 0.005209666 19 8 0.003602789 -0.000000705 -0.010741157 20 1 -0.001087916 -0.002162429 0.000383876 21 1 -0.001087852 0.002162763 0.000383935 22 8 -0.001136216 0.002619398 -0.002897078 23 8 -0.001136524 -0.002619430 -0.002897028 ------------------------------------------------------------------- Cartesian Forces: Max 0.043186207 RMS 0.013939174 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= -0.0026773570 Current lowest Hessian eigenvalue = 0.0002581217 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005287 at pt 28 Maximum DWI gradient std dev = 0.001435581 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.58801 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236272 -1.307752 0.143777 2 6 0 2.482140 -0.761678 -0.527758 3 6 0 2.482147 0.761758 -0.527663 4 6 0 1.236267 1.307750 0.143901 5 6 0 0.919501 0.673410 1.441563 6 6 0 0.919529 -0.673527 1.441508 7 1 0 3.409823 1.148905 -0.033921 8 1 0 3.409827 -1.148893 -0.034093 9 1 0 2.492667 -1.138294 -1.585797 10 1 0 1.201763 -2.418494 0.157503 11 1 0 1.201691 2.418486 0.157688 12 1 0 0.583351 1.290191 2.283792 13 1 0 0.583418 -1.290392 2.283691 14 1 0 2.492710 1.138507 -1.585654 15 6 0 -1.366994 1.139962 -0.246970 16 6 0 -0.056998 0.762797 -0.901595 17 6 0 -0.056997 -0.762812 -0.901592 18 6 0 -1.367001 -1.139951 -0.246944 19 8 0 -2.064059 0.000012 0.185446 20 1 0 0.111501 1.259973 -1.877797 21 1 0 0.111429 -1.259977 -1.877819 22 8 0 -1.870609 -2.214574 0.042036 23 8 0 -1.870592 2.214595 0.041991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517018 0.000000 3 C 2.507171 1.523436 0.000000 4 C 2.615502 2.507162 1.517011 0.000000 5 C 2.389476 2.894744 2.515456 1.478734 0.000000 6 C 1.478740 2.515459 2.894728 2.389470 1.346937 7 H 3.284975 2.180549 1.119931 2.186595 2.933403 8 H 2.186599 1.119931 2.180548 3.284988 3.420538 9 H 2.144451 1.123119 2.174846 3.248620 3.862905 10 H 1.111362 2.203177 3.496117 3.726429 3.359814 11 H 3.726424 3.496116 2.203184 1.111359 2.184779 12 H 3.428597 3.964893 3.433503 2.237351 1.096706 13 H 2.237353 3.433501 3.964870 3.428593 2.163018 14 H 3.248654 2.174847 1.123119 2.144447 3.443160 15 C 3.594577 4.302431 3.877849 2.637784 2.880430 16 C 2.655659 2.985130 2.566532 1.750021 2.540065 17 C 1.749943 2.566509 2.985195 2.655714 2.916618 18 C 2.637774 3.877864 4.302469 3.594580 3.371561 19 O 3.550235 4.664414 4.664415 3.550220 3.306497 20 H 3.456166 3.395528 2.773273 2.314011 3.466277 21 H 2.313959 2.773308 3.395679 3.456275 3.925463 22 O 3.238115 4.624067 5.303734 4.697853 4.252510 23 O 4.697860 5.303687 4.624022 3.238105 3.481188 6 7 8 9 10 6 C 0.000000 7 H 3.420484 0.000000 8 H 2.933421 2.297798 0.000000 9 H 3.443160 2.912176 1.802520 0.000000 10 H 2.184773 4.199822 2.554240 2.518817 0.000000 11 H 3.359815 2.554290 4.199862 4.166179 4.836980 12 H 2.163018 3.657964 4.394393 4.951439 4.319476 13 H 1.096706 4.394321 3.657968 4.317557 2.485083 14 H 3.862911 1.802520 2.912155 2.276801 4.166221 15 C 3.371630 4.781574 5.301151 4.677595 4.407348 16 C 2.916635 3.594549 4.052900 3.253164 3.581449 17 C 2.540018 4.052943 3.594507 2.666441 2.333975 18 C 2.880389 5.301159 4.781576 4.085287 2.897722 19 O 3.306530 5.597451 5.597465 5.019641 4.063932 20 H 3.925445 3.780362 4.481165 3.392182 4.343068 21 H 3.466248 4.481302 3.780356 2.402161 2.583317 22 O 3.481123 6.261127 5.387437 4.779790 3.081295 23 O 4.252608 5.387415 6.261124 5.738431 5.560415 11 12 13 14 15 11 H 0.000000 12 H 2.485098 0.000000 13 H 4.319482 2.580582 0.000000 14 H 2.518793 4.317554 4.951442 0.000000 15 C 2.897674 3.198620 4.014346 4.085265 0.000000 16 C 2.334027 3.291638 3.843404 2.666479 1.512242 17 C 3.581484 3.843375 3.291580 3.253300 2.401077 18 C 4.407310 4.014235 3.198574 4.677701 2.279913 19 O 4.063854 3.616130 3.616200 5.019673 1.404411 20 H 2.583382 4.188362 4.903575 2.402136 2.204529 21 H 4.343161 4.903577 4.188300 3.392430 3.256548 22 O 5.560364 4.830193 3.449837 5.738561 3.404418 23 O 3.081214 3.449932 4.830353 4.779707 1.221452 16 17 18 19 20 16 C 0.000000 17 C 1.525609 0.000000 18 C 2.401067 1.512253 0.000000 19 O 2.406614 2.406627 1.404410 0.000000 20 H 1.108399 2.252339 3.256576 3.252313 0.000000 21 H 2.252331 1.108403 2.204521 3.252289 2.519950 22 O 3.611698 2.507436 1.221452 2.227640 4.437004 23 O 2.507428 3.611707 3.404419 2.227642 2.919860 21 22 23 21 H 0.000000 22 O 2.919858 0.000000 23 O 4.436972 4.429169 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): 1.2863125 0.8853879 0.6641472 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 471.7903511311 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\New folder\guessed ts_freeze_derivative3_IRC100.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) = -0.122110277665 A.U. after 12 cycles NFock= 11 Conv=0.54D-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 -0.042368550 0.015000988 -0.035394592 2 6 -0.004250337 0.000097091 -0.000504820 3 6 -0.004249543 -0.000097365 -0.000505416 4 6 -0.042370509 -0.015002071 -0.035401131 5 6 -0.000659348 -0.001439046 -0.001236724 6 6 -0.000661686 0.001438643 -0.001236437 7 1 -0.001944289 0.000523827 0.002207207 8 1 -0.001944290 -0.000524123 0.002207262 9 1 0.001723726 -0.000024118 0.000036387 10 1 -0.001293261 0.000907914 -0.001055842 11 1 -0.001293267 -0.000907958 -0.001056031 12 1 0.003982963 0.000867862 0.000572059 13 1 0.003982435 -0.000867725 0.000571836 14 1 0.001723781 0.000024075 0.000036405 15 6 0.008228546 0.000060274 0.005816288 16 6 0.036586025 0.010381075 0.037870094 17 6 0.036582988 -0.010378088 0.037864608 18 6 0.008230214 -0.000060885 0.005816031 19 8 0.003780473 -0.000000684 -0.011400348 20 1 -0.000819345 -0.002121993 0.000601323 21 1 -0.000819306 0.002122359 0.000601282 22 8 -0.001073489 0.002761974 -0.003204734 23 8 -0.001073929 -0.002762026 -0.003204707 ------------------------------------------------------------------- Cartesian Forces: Max 0.042370509 RMS 0.013626932 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 = 0.000006522 at pt 19 Maximum DWI gradient std dev = 0.001400460 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25881 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 1.221908 -1.302682 0.131858 2 6 0 2.480554 -0.761639 -0.527930 3 6 0 2.480561 0.761719 -0.527835 4 6 0 1.221901 1.302680 0.131980 5 6 0 0.919340 0.672951 1.441007 6 6 0 0.919367 -0.673069 1.440952 7 1 0 3.401658 1.151042 -0.024617 8 1 0 3.401663 -1.151032 -0.024789 9 1 0 2.499807 -1.138500 -1.585604 10 1 0 1.196299 -2.414858 0.153046 11 1 0 1.196227 2.414850 0.153230 12 1 0 0.599735 1.293849 2.286076 13 1 0 0.599800 -1.294049 2.285974 14 1 0 2.499850 1.138713 -1.585461 15 6 0 -1.364070 1.139984 -0.244867 16 6 0 -0.044709 0.766190 -0.888705 17 6 0 -0.044708 -0.766204 -0.888705 18 6 0 -1.364076 -1.139973 -0.244840 19 8 0 -2.063062 0.000012 0.182418 20 1 0 0.108659 1.251500 -1.875230 21 1 0 0.108586 -1.251502 -1.875252 22 8 0 -1.870877 -2.213845 0.041168 23 8 0 -1.870861 2.213865 0.041124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520604 0.000000 3 C 2.506223 1.523358 0.000000 4 C 2.605362 2.506212 1.520598 0.000000 5 C 2.389257 2.893467 2.514285 1.483798 0.000000 6 C 1.483803 2.514288 2.893452 2.389251 1.346020 7 H 3.285812 2.181767 1.119473 2.190629 2.922076 8 H 2.190632 1.119473 2.181766 3.285824 3.411363 9 H 2.147011 1.122973 2.174874 3.246921 3.865179 10 H 1.112672 2.201402 3.493361 3.717686 3.357099 11 H 3.717682 3.493359 2.201410 1.112669 2.183861 12 H 3.430704 3.959942 3.426187 2.242164 1.096267 13 H 2.242166 3.426185 3.959919 3.430700 2.164524 14 H 3.246957 2.174875 1.122973 2.147007 3.445933 15 C 3.577125 4.298538 3.873544 2.618346 2.876500 16 C 2.631749 2.973445 2.550928 1.712869 2.523023 17 C 1.712797 2.550908 2.973510 2.631802 2.903122 18 C 2.618337 3.873559 4.298576 3.577126 3.367903 19 O 3.534203 4.661453 4.661455 3.534186 3.306299 20 H 3.433886 3.390256 2.771512 2.295827 3.462565 21 H 2.295777 2.771547 3.390406 3.433991 3.918981 22 O 3.225486 4.622523 5.302146 4.683959 4.251876 23 O 4.683968 5.302099 4.622479 3.225475 3.481280 6 7 8 9 10 6 C 0.000000 7 H 3.411311 0.000000 8 H 2.922094 2.302075 0.000000 9 H 3.445933 2.914107 1.802677 0.000000 10 H 2.183855 4.196524 2.548040 2.520144 0.000000 11 H 3.357100 2.548090 4.196565 4.165232 4.829708 12 H 2.164524 3.634621 4.378166 4.951414 4.319747 13 H 1.096267 4.378094 3.634626 4.315476 2.482217 14 H 3.865185 1.802676 2.914086 2.277213 4.165275 15 C 3.367971 4.770828 5.292391 4.681732 4.398946 16 C 2.903138 3.573822 4.037273 3.253932 3.569932 17 C 2.522978 4.037317 3.573782 2.664364 2.311581 18 C 2.876458 5.292398 4.770829 4.089896 2.887762 19 O 3.306331 5.588461 5.588474 5.024130 4.056586 20 H 3.918964 3.778718 4.476625 3.393166 4.328862 21 H 3.462536 4.476761 3.778711 2.411349 2.578858 22 O 3.481214 6.255111 5.378996 4.785983 3.075791 23 O 4.251974 5.378974 6.255108 5.743460 5.553834 11 12 13 14 15 11 H 0.000000 12 H 2.482233 0.000000 13 H 4.319752 2.587898 0.000000 14 H 2.520120 4.315472 4.951417 0.000000 15 C 2.887713 3.207160 4.023239 4.089875 0.000000 16 C 2.311629 3.282220 3.839084 2.664399 1.514914 17 C 3.569966 3.839057 3.282163 3.254068 2.405992 18 C 4.398907 4.023131 3.207112 4.681838 2.279957 19 O 4.056508 3.631787 3.631855 5.024162 1.403815 20 H 2.578922 4.190396 4.902719 2.411325 2.199875 21 H 4.328953 4.902722 4.190334 3.393412 3.247472 22 O 5.553783 4.842256 3.462574 5.743590 3.403944 23 O 3.075710 3.462670 4.842415 4.785901 1.221412 16 17 18 19 20 16 C 0.000000 17 C 1.532395 0.000000 18 C 2.405983 1.514925 0.000000 19 O 2.409996 2.410008 1.403815 0.000000 20 H 1.110080 2.251196 3.247501 3.242917 0.000000 21 H 2.251190 1.110084 2.199867 3.242891 2.503002 22 O 3.616651 2.509027 1.221412 2.226667 4.427162 23 O 2.509019 3.616660 3.403945 2.226669 2.918399 21 22 23 21 H 0.000000 22 O 2.918397 0.000000 23 O 4.427129 4.427710 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): 1.2898463 0.8885682 0.6656223 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 472.2292714132 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\New folder\guessed ts_freeze_derivative3_IRC100.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) = -0.130616871820 A.U. after 12 cycles NFock= 11 Conv=0.47D-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 -0.040058645 0.014033275 -0.032995445 2 6 -0.004866885 0.000111390 -0.000486718 3 6 -0.004866423 -0.000111872 -0.000487353 4 6 -0.040063298 -0.014035617 -0.033003881 5 6 -0.000282193 -0.001111498 -0.001901205 6 6 -0.000284244 0.001111183 -0.001900601 7 1 -0.002050302 0.000499893 0.002282046 8 1 -0.002050217 -0.000500179 0.002282052 9 1 0.001735836 -0.000069064 0.000083975 10 1 -0.001350788 0.000871603 -0.001102068 11 1 -0.001350826 -0.000871723 -0.001102296 12 1 0.003986410 0.000851001 0.000451412 13 1 0.003985889 -0.000850837 0.000451249 14 1 0.001735922 0.000068985 0.000083995 15 6 0.008634665 0.000059678 0.006314228 16 6 0.033873208 0.009110077 0.036028292 17 6 0.033867974 -0.009105880 0.036020995 18 6 0.008636065 -0.000060151 0.006313668 19 8 0.003907034 -0.000000630 -0.011902332 20 1 -0.000582193 -0.002043423 0.000753653 21 1 -0.000582194 0.002043844 0.000753488 22 8 -0.000987098 0.002846871 -0.003468573 23 8 -0.000987697 -0.002846925 -0.003468580 ------------------------------------------------------------------- Cartesian Forces: Max 0.040063298 RMS 0.012853732 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 = 0.001534484 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.10564 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207585 -1.297710 0.120140 2 6 0 2.478636 -0.761594 -0.528097 3 6 0 2.478643 0.761673 -0.528002 4 6 0 1.207576 1.297707 0.120258 5 6 0 0.919324 0.672574 1.440185 6 6 0 0.919350 -0.672691 1.440130 7 1 0 3.392515 1.153193 -0.014354 8 1 0 3.392520 -1.153184 -0.014526 9 1 0 2.507469 -1.138929 -1.585179 10 1 0 1.190243 -2.411210 0.148119 11 1 0 1.190170 2.411201 0.148301 12 1 0 0.617263 1.297681 2.288024 13 1 0 0.617327 -1.297881 2.287922 14 1 0 2.507513 1.139141 -1.585036 15 6 0 -1.360810 1.140010 -0.242437 16 6 0 -0.032753 0.769310 -0.875761 17 6 0 -0.032755 -0.769322 -0.875763 18 6 0 -1.360816 -1.140000 -0.242411 19 8 0 -2.061963 0.000011 0.179039 20 1 0 0.106557 1.242806 -1.871936 21 1 0 0.106484 -1.242806 -1.871958 22 8 0 -1.871139 -2.213046 0.040167 23 8 0 -1.871123 2.213066 0.040122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524205 0.000000 3 C 2.505341 1.523267 0.000000 4 C 2.595417 2.505329 1.524199 0.000000 5 C 2.389065 2.891786 2.512604 1.488654 0.000000 6 C 1.488658 2.512607 2.891771 2.389060 1.345265 7 H 3.286173 2.183006 1.119055 2.193846 2.909185 8 H 2.193847 1.119055 2.183005 3.286185 3.400923 9 H 2.150121 1.122780 2.175027 3.245832 3.867373 10 H 1.113987 2.199650 3.490602 3.709062 3.354483 11 H 3.709059 3.490600 2.199657 1.113984 2.182922 12 H 3.432821 3.954221 3.417901 2.246705 1.095824 13 H 2.246705 3.417900 3.954199 3.432818 2.166230 14 H 3.245871 2.175028 1.122780 2.150117 3.448477 15 C 3.559578 4.294071 3.868603 2.598658 2.872059 16 C 2.608223 2.961690 2.535370 1.676208 2.505876 17 C 1.676144 2.535353 2.961757 2.608273 2.889487 18 C 2.598653 3.868617 4.294108 3.559576 3.363865 19 O 3.518166 4.658017 4.658018 3.518147 3.306191 20 H 3.410989 3.383826 2.768472 2.276860 3.457731 21 H 2.276816 2.768507 3.383975 3.411090 3.911481 22 O 3.212908 4.620625 5.300224 4.670148 4.251298 23 O 4.670160 5.300177 4.620581 3.212895 3.481363 6 7 8 9 10 6 C 0.000000 7 H 3.400871 0.000000 8 H 2.909204 2.306378 0.000000 9 H 3.448477 2.916268 1.802906 0.000000 10 H 2.182917 4.193015 2.541478 2.521529 0.000000 11 H 3.354483 2.541528 4.193054 4.164572 4.822412 12 H 2.166229 3.608856 4.360107 4.950924 4.320113 13 H 1.095824 4.360035 3.608864 4.312634 2.479212 14 H 3.867380 1.802905 2.916247 2.278070 4.164615 15 C 3.363933 4.758813 5.282503 4.686161 4.389940 16 C 2.889502 3.552724 4.021219 3.255361 3.558055 17 C 2.505834 4.021264 3.552688 2.663197 2.289073 18 C 2.872016 5.282509 4.758814 4.094711 2.876871 19 O 3.306223 5.578401 5.578415 5.028853 4.048677 20 H 3.911463 3.775733 4.470827 3.394005 4.313564 21 H 3.457703 4.470962 3.775728 2.420281 2.573016 22 O 3.481296 6.248247 5.369582 4.792462 3.069688 23 O 4.251395 5.369561 6.248245 5.748873 5.546851 11 12 13 14 15 11 H 0.000000 12 H 2.479226 0.000000 13 H 4.320118 2.595562 0.000000 14 H 2.521505 4.312629 4.950927 0.000000 15 C 2.876822 3.215722 4.032251 4.094691 0.000000 16 C 2.289116 3.272802 3.834680 2.663230 1.517318 17 C 3.558087 3.834655 3.272749 3.255497 2.410474 18 C 4.389899 4.032145 3.215673 4.686266 2.280010 19 O 4.048599 3.648290 3.648356 5.028885 1.403158 20 H 2.573077 4.191551 4.901060 2.420258 2.195222 21 H 4.313652 4.901064 4.191491 3.394250 3.238226 22 O 5.546798 4.854917 3.475973 5.749003 3.403422 23 O 3.069606 3.476070 4.855073 4.792380 1.221355 16 17 18 19 20 16 C 0.000000 17 C 1.538632 0.000000 18 C 2.410466 1.517328 0.000000 19 O 2.412906 2.412917 1.403158 0.000000 20 H 1.111742 2.249539 3.238255 3.233189 0.000000 21 H 2.249535 1.111746 2.195214 3.233164 2.485612 22 O 3.621192 2.510562 1.221355 2.225605 4.417050 23 O 2.510554 3.621199 3.403423 2.225607 2.916949 21 22 23 21 H 0.000000 22 O 2.916948 0.000000 23 O 4.417016 4.426111 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): 1.2934982 0.8918789 0.6671527 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 472.6932825665 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\New folder\guessed ts_freeze_derivative3_IRC100.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) = -0.138496479591 A.U. after 12 cycles NFock= 11 Conv=0.40D-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=7.80D-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 -0.035987752 0.012295821 -0.029225689 2 6 -0.005338952 0.000112769 -0.000410414 3 6 -0.005338935 -0.000113489 -0.000411124 4 6 -0.035994920 -0.012299417 -0.029235683 5 6 0.000177990 -0.000816573 -0.002401016 6 6 0.000176293 0.000816318 -0.002400011 7 1 -0.002100013 0.000450501 0.002300860 8 1 -0.002099809 -0.000450753 0.002300797 9 1 0.001703441 -0.000115018 0.000138579 10 1 -0.001364790 0.000782063 -0.001108162 11 1 -0.001364875 -0.000782270 -0.001108435 12 1 0.003916929 0.000808043 0.000330305 13 1 0.003916423 -0.000807842 0.000330228 14 1 0.001703571 0.000114899 0.000138601 15 6 0.008777384 0.000075067 0.006664655 16 6 0.029524196 0.007446179 0.032657699 17 6 0.029517132 -0.007440883 0.032648941 18 6 0.008778441 -0.000075346 0.006663707 19 8 0.003936607 -0.000000541 -0.012190616 20 1 -0.000386213 -0.001915690 0.000826713 21 1 -0.000386263 0.001916190 0.000826415 22 8 -0.000882547 0.002850751 -0.003668150 23 8 -0.000883339 -0.002850779 -0.003668200 ------------------------------------------------------------------- Cartesian Forces: Max 0.035994920 RMS 0.011537382 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 = 0.000009134 at pt 19 Maximum DWI gradient std dev = 0.001895371 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 3.36444 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.193377 -1.292952 0.108687 2 6 0 2.476285 -0.761545 -0.528238 3 6 0 2.476292 0.761624 -0.528143 4 6 0 1.193365 1.292947 0.108800 5 6 0 0.919528 0.672263 1.439074 6 6 0 0.919554 -0.672381 1.439019 7 1 0 3.382061 1.155320 -0.002719 8 1 0 3.382067 -1.155313 -0.002891 9 1 0 2.515905 -1.139658 -1.584420 10 1 0 1.183404 -2.407657 0.142596 11 1 0 1.183331 2.407647 0.142777 12 1 0 0.636664 1.301777 2.289696 13 1 0 0.636725 -1.301976 2.289593 14 1 0 2.515949 1.139870 -1.584276 15 6 0 -1.357104 1.140051 -0.239556 16 6 0 -0.021330 0.772077 -0.862787 17 6 0 -0.021335 -0.772086 -0.862794 18 6 0 -1.357109 -1.140041 -0.239531 19 8 0 -2.060727 0.000011 0.175136 20 1 0 0.105024 1.233693 -1.868031 21 1 0 0.104951 -1.233690 -1.868055 22 8 0 -1.871404 -2.212151 0.038975 23 8 0 -1.871389 2.212171 0.038930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527717 0.000000 3 C 2.504537 1.523169 0.000000 4 C 2.585899 2.504523 1.527711 0.000000 5 C 2.388931 2.889570 2.510267 1.493272 0.000000 6 C 1.493276 2.510272 2.889556 2.388926 1.344644 7 H 3.285846 2.184255 1.118698 2.195852 2.894163 8 H 2.195850 1.118697 2.184254 3.285859 3.388716 9 H 2.153877 1.122524 2.175353 3.245562 3.869495 10 H 1.115266 2.198010 3.487950 3.700772 3.352073 11 H 3.700770 3.487946 2.198016 1.115263 2.182094 12 H 3.435018 3.947436 3.408256 2.250844 1.095380 13 H 2.250843 3.408257 3.947415 3.435015 2.168174 14 H 3.245604 2.175355 1.122524 2.153873 3.450777 15 C 3.541995 4.288854 3.862824 2.578686 2.866998 16 C 2.585269 2.949914 2.519962 1.640357 2.488723 17 C 1.640305 2.519949 2.949983 2.585315 2.875754 18 C 2.578685 3.862838 4.288891 3.541988 3.359350 19 O 3.502194 4.653942 4.653944 3.502170 3.306263 20 H 3.387604 3.376225 2.764247 2.257401 3.451892 21 H 2.257364 2.764282 3.376373 3.387698 3.902985 22 O 3.200418 4.618267 5.297870 4.656544 4.250815 23 O 4.656559 5.297823 4.618223 3.200402 3.481513 6 7 8 9 10 6 C 0.000000 7 H 3.388664 0.000000 8 H 2.894184 2.310633 0.000000 9 H 3.450778 2.918720 1.803251 0.000000 10 H 2.182090 4.189274 2.534493 2.523086 0.000000 11 H 3.352073 2.534543 4.189313 4.164414 4.815305 12 H 2.168173 3.579639 4.339410 4.949840 4.320748 13 H 1.095380 4.339339 3.579651 4.308786 2.476082 14 H 3.869502 1.803250 2.918699 2.279528 4.164459 15 C 3.359419 4.745103 5.271095 4.691047 4.380234 16 C 2.875766 3.531240 4.004667 3.257767 3.545827 17 C 2.488686 4.004713 3.531210 2.663351 2.266561 18 C 2.866955 5.271099 4.745105 4.099873 2.864800 19 O 3.306294 5.566894 5.566909 5.033929 4.040088 20 H 3.902968 3.771538 4.463755 3.394934 4.297087 21 H 3.451867 4.463888 3.771534 2.429401 2.565927 22 O 3.481446 6.240232 5.358883 4.799389 3.062811 23 O 4.250912 5.358862 6.240232 5.754856 5.539433 11 12 13 14 15 11 H 0.000000 12 H 2.476096 0.000000 13 H 4.320752 2.603753 0.000000 14 H 2.523063 4.308780 4.949844 0.000000 15 C 2.864749 3.224652 4.041713 4.099855 0.000000 16 C 2.266596 3.263692 3.830434 2.663382 1.519248 17 C 3.545857 3.830413 3.263643 3.257902 2.414326 18 C 4.380192 4.041608 3.224602 4.691152 2.280092 19 O 4.040008 3.666316 3.666380 5.033962 1.402407 20 H 2.565982 4.192131 4.898791 2.429379 2.190551 21 H 4.297172 4.898796 4.192073 3.395177 3.228662 22 O 5.539379 4.868659 3.490618 5.754986 3.402843 23 O 3.062728 3.490715 4.868813 4.799309 1.221264 16 17 18 19 20 16 C 0.000000 17 C 1.544163 0.000000 18 C 2.414321 1.519256 0.000000 19 O 2.415059 2.415068 1.402407 0.000000 20 H 1.113359 2.247135 3.228692 3.222883 0.000000 21 H 2.247133 1.113362 2.190543 3.222857 2.467383 22 O 3.625130 2.511917 1.221264 2.224420 4.406447 23 O 2.511909 3.625134 3.402844 2.224422 2.915498 21 22 23 21 H 0.000000 22 O 2.915498 0.000000 23 O 4.406412 4.424322 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): 1.2972711 0.8953484 0.6687503 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 473.1854676009 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\New folder\guessed ts_freeze_derivative3_IRC100.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) = -0.145396005001 A.U. after 12 cycles NFock= 11 Conv=0.37D-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 -0.029965655 0.009707290 -0.023953310 2 6 -0.005593222 0.000091809 -0.000247843 3 6 -0.005593737 -0.000092793 -0.000248658 4 6 -0.029974369 -0.009711795 -0.023963870 5 6 0.000758223 -0.000541627 -0.002678890 6 6 0.000756942 0.000541401 -0.002677451 7 1 -0.002066619 0.000365806 0.002239071 8 1 -0.002066271 -0.000366008 0.002238927 9 1 0.001611757 -0.000159763 0.000200179 10 1 -0.001319443 0.000630007 -0.001060823 11 1 -0.001319580 -0.000630286 -0.001061138 12 1 0.003748704 0.000725764 0.000214269 13 1 0.003748227 -0.000725520 0.000214302 14 1 0.001611934 0.000159602 0.000200203 15 6 0.008543515 0.000111907 0.006801625 16 6 0.023407543 0.005365519 0.027544865 17 6 0.023399757 -0.005359593 0.027535633 18 6 0.008544209 -0.000111943 0.006800228 19 8 0.003790840 -0.000000418 -0.012168679 20 1 -0.000242865 -0.001721495 0.000805792 21 1 -0.000242957 0.001722091 0.000805379 22 8 -0.000767959 0.002733799 -0.003769859 23 8 -0.000768973 -0.002733753 -0.003769953 ------------------------------------------------------------------- Cartesian Forces: Max 0.029974369 RMS 0.009626721 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 = 0.002637977 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 3.62320 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.179441 -1.288639 0.097653 2 6 0 2.473309 -0.761502 -0.528292 3 6 0 2.473316 0.761581 -0.528197 4 6 0 1.179425 1.288631 0.097761 5 6 0 0.920141 0.672016 1.437615 6 6 0 0.920166 -0.672134 1.437562 7 1 0 3.369739 1.157297 0.011014 8 1 0 3.369749 -1.157290 0.010841 9 1 0 2.525548 -1.140847 -1.583115 10 1 0 1.175453 -2.404416 0.136266 11 1 0 1.175379 2.404404 0.136445 12 1 0 0.659233 1.306239 2.291193 13 1 0 0.659291 -1.306436 2.291090 14 1 0 2.525593 1.141057 -1.582971 15 6 0 -1.352764 1.140127 -0.235990 16 6 0 -0.010831 0.774323 -0.849876 17 6 0 -0.010841 -0.774329 -0.849887 18 6 0 -1.352769 -1.140117 -0.235965 19 8 0 -2.059310 0.000011 0.170390 20 1 0 0.103817 1.223891 -1.863652 21 1 0 0.103743 -1.223884 -1.863679 22 8 0 -1.871689 -2.211125 0.037483 23 8 0 -1.871674 2.211145 0.037439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530939 0.000000 3 C 2.503837 1.523083 0.000000 4 C 2.577270 2.503822 1.530935 0.000000 5 C 2.388913 2.886537 2.506949 1.497548 0.000000 6 C 1.497550 2.506954 2.886524 2.388908 1.344151 7 H 3.284435 2.185458 1.118443 2.195963 2.875973 8 H 2.195959 1.118443 2.185456 3.284449 3.373815 9 H 2.158431 1.122178 2.175961 3.246499 3.871513 10 H 1.116452 2.196641 3.485612 3.693250 3.350094 11 H 3.693249 3.485607 2.196647 1.116451 2.181595 12 H 3.437386 3.939025 3.396544 2.254341 1.094946 13 H 2.254338 3.396547 3.939006 3.437384 2.170423 14 H 3.246544 2.175963 1.122178 2.158428 3.452741 15 C 3.524526 4.282577 3.855848 2.558402 2.861149 16 C 2.563273 2.938218 2.504920 1.606001 2.471799 17 C 1.605963 2.504913 2.938288 2.563313 2.862046 18 C 2.558407 3.855862 4.282613 3.524513 3.354224 19 O 3.486463 4.648946 4.648947 3.486434 3.306748 20 H 3.363999 3.367412 2.758930 2.237916 3.445187 21 H 2.237888 2.758967 3.367559 3.364085 3.893519 22 O 3.188103 4.615249 5.294907 4.643406 4.250552 23 O 4.643427 5.294862 4.615205 3.188083 3.481902 6 7 8 9 10 6 C 0.000000 7 H 3.373761 0.000000 8 H 2.875998 2.314587 0.000000 9 H 3.452742 2.921535 1.803785 0.000000 10 H 2.181592 4.185257 2.527051 2.525001 0.000000 11 H 3.350094 2.527098 4.185296 4.165170 4.808820 12 H 2.170423 3.545172 4.314612 4.947890 4.321939 13 H 1.094946 4.314540 3.545189 4.303464 2.472904 14 H 3.871522 1.803784 2.921512 2.281904 4.165217 15 C 3.354292 4.728989 5.257488 4.696689 4.369696 16 C 2.862056 3.509424 3.987516 3.261707 3.533288 17 C 2.471768 3.987562 3.509401 2.665562 2.244320 18 C 2.861107 5.257489 4.728993 4.105624 2.851125 19 O 3.306778 5.553314 5.553331 5.039569 4.030649 20 H 3.893501 3.766306 4.455340 3.396390 4.279333 21 H 3.445165 4.455471 3.766305 2.439416 2.557733 22 O 3.481834 6.230533 5.346396 4.807029 3.054865 23 O 4.250649 5.346373 6.230536 5.761736 5.531560 11 12 13 14 15 11 H 0.000000 12 H 2.472916 0.000000 13 H 4.321942 2.612675 0.000000 14 H 2.524978 4.303456 4.947895 0.000000 15 C 2.851072 3.234560 4.052181 4.105608 0.000000 16 C 2.244346 3.255493 3.826786 2.665591 1.520346 17 C 3.533315 3.826767 3.255450 3.261842 2.417183 18 C 4.369651 4.052079 3.234510 4.696794 2.280245 19 O 4.030568 3.687074 3.687136 5.039603 1.401505 20 H 2.557781 4.192613 4.896222 2.439394 2.185847 21 H 4.279413 4.896229 4.192560 3.396631 3.218592 22 O 5.531503 4.884325 3.507573 5.761865 3.402200 23 O 3.054781 3.507671 4.884476 4.806951 1.221110 16 17 18 19 20 16 C 0.000000 17 C 1.548652 0.000000 18 C 2.417181 1.520352 0.000000 19 O 2.415940 2.415946 1.401506 0.000000 20 H 1.114899 2.243602 3.218624 3.211593 0.000000 21 H 2.243603 1.114901 2.185840 3.211566 2.447775 22 O 3.628098 2.512880 1.221110 2.223058 4.395028 23 O 2.512871 3.628100 3.402201 2.223061 2.913997 21 22 23 21 H 0.000000 22 O 2.914000 0.000000 23 O 4.394991 4.422270 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): 1.3011619 0.8990193 0.6704294 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 473.7096234809 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\New folder\guessed ts_freeze_derivative3_IRC100.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) = -0.150952458770 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=5.74D-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 -0.022036387 0.006301137 -0.017245440 2 6 -0.005506891 0.000034276 0.000043341 3 6 -0.005507935 -0.000035552 0.000042422 4 6 -0.022044742 -0.006305739 -0.017254843 5 6 0.001511145 -0.000275630 -0.002644714 6 6 0.001510340 0.000275402 -0.002642914 7 1 -0.001907408 0.000232654 0.002053796 8 1 -0.001906918 -0.000232794 0.002053580 9 1 0.001436207 -0.000197755 0.000267681 10 1 -0.001190460 0.000412645 -0.000939511 11 1 -0.001190634 -0.000412949 -0.000939843 12 1 0.003436816 0.000581610 0.000108831 13 1 0.003436395 -0.000581330 0.000108986 14 1 0.001436420 0.000197554 0.000267711 15 6 0.007747865 0.000174518 0.006601763 16 6 0.015678474 0.002973100 0.020627495 17 6 0.015671874 -0.002967454 0.020619468 18 6 0.007748249 -0.000174275 0.006599927 19 8 0.003328934 -0.000000279 -0.011660264 20 1 -0.000166799 -0.001434914 0.000678939 21 1 -0.000166900 0.001435591 0.000678481 22 8 -0.000658188 0.002424686 -0.003712388 23 8 -0.000659456 -0.002424502 -0.003712504 ------------------------------------------------------------------- Cartesian Forces: Max 0.022044742 RMS 0.007156925 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 = 0.004181544 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25862 NET REACTION COORDINATE UP TO THIS POINT = 3.88182 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.166191 -1.285308 0.087451 2 6 0 2.469337 -0.761498 -0.528074 3 6 0 2.469343 0.761576 -0.527980 4 6 0 1.166169 1.285298 0.087553 5 6 0 0.921688 0.671849 1.435712 6 6 0 0.921712 -0.671967 1.435659 7 1 0 3.354702 1.158685 0.028109 8 1 0 3.354716 -1.158680 0.027933 9 1 0 2.537116 -1.142838 -1.580780 10 1 0 1.165856 -2.401997 0.128836 11 1 0 1.165780 2.401983 0.129013 12 1 0 0.687437 1.311084 2.292786 13 1 0 0.687492 -1.311279 2.292685 14 1 0 2.537164 1.143047 -1.580637 15 6 0 -1.347515 1.140289 -0.231286 16 6 0 -0.002135 0.775715 -0.837378 17 6 0 -0.002148 -0.775718 -0.837395 18 6 0 -1.347519 -1.140279 -0.231263 19 8 0 -2.057725 0.000011 0.164159 20 1 0 0.102408 1.213136 -1.859076 21 1 0 0.102333 -1.213122 -1.859107 22 8 0 -1.872045 -2.209938 0.035472 23 8 0 -1.872030 2.209959 0.035428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533440 0.000000 3 C 2.503337 1.523073 0.000000 4 C 2.570606 2.503321 1.533437 0.000000 5 C 2.389154 2.882040 2.501874 1.501207 0.000000 6 C 1.501207 2.501881 2.882028 2.389150 1.343817 7 H 3.281190 2.186393 1.118388 2.192998 2.852703 8 H 2.192993 1.118388 2.186391 3.281207 3.354445 9 H 2.163962 1.121698 2.177102 3.249412 3.873232 10 H 1.117455 2.195867 3.484061 3.687526 3.349041 11 H 3.687525 3.484054 2.195871 1.117454 2.181835 12 H 3.440053 3.927851 3.381401 2.256746 1.094564 13 H 2.256742 3.381407 3.927833 3.440050 2.173027 14 H 3.249461 2.177104 1.121698 2.163960 3.454005 15 C 3.507682 4.274720 3.847058 2.537969 2.854399 16 C 2.543249 2.926921 2.490809 1.574835 2.455845 17 C 1.574814 2.490807 2.926991 2.543281 2.848848 18 C 2.537982 3.847072 4.274755 3.507662 3.348419 19 O 3.471537 4.642561 4.642562 3.471502 3.308340 20 H 3.341081 3.357544 2.752836 2.219495 3.437999 21 H 2.219480 2.752875 3.357687 3.341157 3.883335 22 O 3.176243 4.611199 5.291032 4.631428 4.250919 23 O 4.631456 5.290988 4.611156 3.176219 3.483021 6 7 8 9 10 6 C 0.000000 7 H 3.354389 0.000000 8 H 2.852733 2.317365 0.000000 9 H 3.454006 2.924719 1.804627 0.000000 10 H 2.181833 4.180867 2.519350 2.527573 0.000000 11 H 3.349039 2.519394 4.180906 4.167698 4.803980 12 H 2.173027 3.502326 4.282951 4.944448 4.324180 13 H 1.094564 4.282877 3.502352 4.295721 2.469968 14 H 3.873242 1.804626 2.924694 2.285885 4.167748 15 C 3.348488 4.709401 5.240555 4.703633 4.358269 16 C 2.848856 3.487705 3.969772 3.268224 3.520743 17 C 2.455821 3.969818 3.487691 2.671191 2.223200 18 C 2.854358 5.240552 4.709409 4.112371 2.835253 19 O 3.308371 5.536732 5.536753 5.046136 4.020245 20 H 3.883317 3.760565 4.445651 3.399392 4.260505 21 H 3.437981 4.445779 3.760568 2.451647 2.548808 22 O 3.482952 6.218244 5.331437 4.815773 3.045397 23 O 4.251017 5.331412 6.218252 5.770091 5.523370 11 12 13 14 15 11 H 0.000000 12 H 2.469977 0.000000 13 H 4.324182 2.622363 0.000000 14 H 2.527551 4.295711 4.944454 0.000000 15 C 2.835196 3.246712 4.064710 4.112357 0.000000 16 C 2.223215 3.249625 3.824713 2.671218 1.519970 17 C 3.520765 3.824697 3.249589 3.268360 2.418359 18 C 4.358221 4.064610 3.246664 4.703737 2.280568 19 O 4.020161 3.712935 3.712994 5.046172 1.400361 20 H 2.548846 4.194021 4.894089 2.451627 2.181119 21 H 4.260578 4.894097 4.193975 3.399629 3.207866 22 O 5.523309 4.903470 3.528998 5.770220 3.401517 23 O 3.045312 3.529096 4.903619 4.815699 1.220838 16 17 18 19 20 16 C 0.000000 17 C 1.551434 0.000000 18 C 2.418361 1.519975 0.000000 19 O 2.414590 2.414594 1.400361 0.000000 20 H 1.116303 2.238371 3.207900 3.198644 0.000000 21 H 2.238374 1.116304 2.181113 3.198617 2.426258 22 O 3.629402 2.513045 1.220839 2.221467 4.382375 23 O 2.513036 3.629400 3.401518 2.221469 2.912251 21 22 23 21 H 0.000000 22 O 2.912257 0.000000 23 O 4.382335 4.419897 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): 1.3050942 0.9029137 0.6721786 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 474.2629083124 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\New folder\guessed ts_freeze_derivative3_IRC100.chk" B after Tr= 0.000273 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) = -0.154879390203 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=6.23D-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=8.79D-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 -0.012898399 0.002447856 -0.009704047 2 6 -0.004851909 -0.000073692 0.000510581 3 6 -0.004853285 0.000072140 0.000509628 4 6 -0.012903939 -0.002451359 -0.009710242 5 6 0.002493494 -0.000014981 -0.002152314 6 6 0.002493155 0.000014744 -0.002150438 7 1 -0.001556464 0.000042231 0.001670395 8 1 -0.001555907 -0.000042325 0.001670174 9 1 0.001136703 -0.000213109 0.000335108 10 1 -0.000942883 0.000151566 -0.000714837 11 1 -0.000943031 -0.000151810 -0.000715125 12 1 0.002903395 0.000339814 0.000014797 13 1 0.002903071 -0.000339533 0.000015056 14 1 0.001136906 0.000212874 0.000335147 15 6 0.006076238 0.000259030 0.005813605 16 6 0.007256651 0.000690513 0.012319176 17 6 0.007253404 -0.000686350 0.012314297 18 6 0.006076518 -0.000258535 0.005811503 19 8 0.002290012 -0.000000138 -0.010324700 20 1 -0.000171695 -0.001021584 0.000450443 21 1 -0.000171736 0.001022256 0.000450072 22 8 -0.000584380 0.001797501 -0.003374108 23 8 -0.000585920 -0.001797108 -0.003374172 ------------------------------------------------------------------- Cartesian Forces: Max 0.012903939 RMS 0.004392686 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 = 0.007697222 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25808 NET REACTION COORDINATE UP TO THIS POINT = 4.13990 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.154833 -1.284270 0.079261 2 6 0 2.463865 -0.761635 -0.526954 3 6 0 2.463869 0.761711 -0.526862 4 6 0 1.154806 1.284255 0.079357 5 6 0 0.925880 0.671817 1.433386 6 6 0 0.925904 -0.671935 1.433336 7 1 0 3.336630 1.158072 0.049910 8 1 0 3.336651 -1.158068 0.049731 9 1 0 2.551202 -1.146238 -1.576321 10 1 0 1.154231 -2.401625 0.120459 11 1 0 1.154154 2.401608 0.120632 12 1 0 0.725361 1.315576 2.295339 13 1 0 0.725412 -1.315766 2.295241 14 1 0 2.551252 1.146443 -1.576178 15 6 0 -1.341407 1.140651 -0.224842 16 6 0 0.002786 0.775775 -0.826683 17 6 0 0.002770 -0.775774 -0.826703 18 6 0 -1.341411 -1.140640 -0.224822 19 8 0 -2.056506 0.000011 0.155315 20 1 0 0.099302 1.202051 -1.855091 21 1 0 0.099229 -1.202028 -1.855126 22 8 0 -1.872653 -2.208761 0.032550 23 8 0 -1.872640 2.208782 0.032506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534342 0.000000 3 C 2.503396 1.523346 0.000000 4 C 2.568525 2.503381 1.534340 0.000000 5 C 2.390052 2.874563 2.493203 1.503623 0.000000 6 C 1.503623 2.493212 2.874552 2.390049 1.343752 7 H 3.275077 2.186267 1.118695 2.185668 2.821731 8 H 2.185664 1.118695 2.186265 3.275098 3.327881 9 H 2.170219 1.121035 2.179279 3.255532 3.873671 10 H 1.118115 2.196326 3.484374 3.686109 3.349920 11 H 3.686109 3.484367 2.196329 1.118114 2.183486 12 H 3.443057 3.911845 3.360653 2.257427 1.094347 13 H 2.257424 3.360664 3.911829 3.443056 2.175653 14 H 3.255583 2.179281 1.121035 2.170218 3.453198 15 C 3.493413 4.264980 3.836005 2.518777 2.847826 16 C 2.528187 2.917255 2.479319 1.551326 2.443526 17 C 1.551318 2.479322 2.917322 2.528211 2.838248 18 C 2.518795 3.836020 4.265011 3.493385 3.342941 19 O 3.459460 4.634582 4.634581 3.459419 3.313520 20 H 3.322296 3.348308 2.747593 2.205206 3.431976 21 H 2.205202 2.747634 3.348445 3.322360 3.874140 22 O 3.165840 4.605715 5.286026 4.622647 4.253452 23 O 4.622683 5.285986 4.605673 3.165814 3.486609 6 7 8 9 10 6 C 0.000000 7 H 3.327820 0.000000 8 H 2.821770 2.316140 0.000000 9 H 3.453200 2.927690 1.805856 0.000000 10 H 2.183485 4.176036 2.512845 2.531123 0.000000 11 H 3.349919 2.512883 4.176075 4.173559 4.803232 12 H 2.175653 3.447533 4.240342 4.938012 4.328003 13 H 1.094347 4.240264 3.447572 4.283835 2.468330 14 H 3.873683 1.805856 2.927661 2.292680 4.173610 15 C 3.343011 4.686130 5.219551 4.712616 4.346856 16 C 2.838256 3.468297 3.952531 3.278797 3.509811 17 C 2.443509 3.952572 3.468291 2.682102 2.205985 18 C 2.847787 5.219542 4.686143 4.120560 2.817362 19 O 3.313551 5.517076 5.517104 5.054050 4.009726 20 H 3.874125 3.756495 4.436094 3.406461 4.242894 21 H 3.431964 4.436215 3.756503 2.468403 2.540669 22 O 3.486540 6.202620 5.314235 4.825755 3.034296 23 O 4.253553 5.314206 6.202636 5.780559 5.515935 11 12 13 14 15 11 H 0.000000 12 H 2.468335 0.000000 13 H 4.328003 2.631342 0.000000 14 H 2.531103 4.283821 4.938020 0.000000 15 C 2.817301 3.263960 4.081243 4.120550 0.000000 16 C 2.205989 3.249695 3.826635 2.682129 1.517300 17 C 3.509826 3.826620 3.249667 3.278930 2.416968 18 C 4.346803 4.081146 3.263915 4.712720 2.281291 19 O 4.009640 3.748226 3.748283 5.054088 1.398909 20 H 2.540695 4.198917 4.894555 2.468388 2.176493 21 H 4.242956 4.894561 4.198879 3.406691 3.197093 22 O 5.515870 4.928574 3.559094 5.780686 3.401035 23 O 3.034210 3.559191 4.928721 4.825686 1.220386 16 17 18 19 20 16 C 0.000000 17 C 1.551549 0.000000 18 C 2.416971 1.517304 0.000000 19 O 2.409733 2.409735 1.398910 0.000000 20 H 1.117430 2.231298 3.197129 3.183417 0.000000 21 H 2.231301 1.117431 2.176488 3.183389 2.404079 22 O 3.628086 2.511769 1.220386 2.219808 4.368688 23 O 2.511760 3.628082 3.401037 2.219811 2.909482 21 22 23 21 H 0.000000 22 O 2.909493 0.000000 23 O 4.368644 4.417544 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): 1.3085672 0.9067187 0.6737670 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 474.7872890341 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\New folder\guessed ts_freeze_derivative3_IRC100.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) = -0.157168943487 A.U. after 12 cycles NFock= 11 Conv=0.59D-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=9.15D-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 -0.004945153 -0.000544450 -0.003276898 2 6 -0.003276699 -0.000198641 0.001065838 3 6 -0.003277847 0.000196953 0.001065027 4 6 -0.004946803 0.000542907 -0.003279214 5 6 0.003594172 0.000200204 -0.001057287 6 6 0.003594166 -0.000200370 -0.001055920 7 1 -0.000964773 -0.000150217 0.001014563 8 1 -0.000964347 0.000150121 0.001014485 9 1 0.000681027 -0.000163565 0.000369958 10 1 -0.000562071 -0.000055671 -0.000378019 11 1 -0.000562089 0.000055562 -0.000378176 12 1 0.002062879 -0.000009876 -0.000086610 13 1 0.002062707 0.000010070 -0.000086340 14 1 0.000681132 0.000163312 0.000369995 15 6 0.003188084 0.000318969 0.003986962 16 6 0.000877618 -0.000469435 0.004550243 17 6 0.000877946 0.000471496 0.004548984 18 6 0.003188614 -0.000318341 0.003985078 19 8 0.000347401 -0.000000069 -0.007644945 20 1 -0.000226380 -0.000486454 0.000188695 21 1 -0.000226273 0.000486913 0.000188550 22 8 -0.000600780 0.000743608 -0.002552547 23 8 -0.000602532 -0.000743025 -0.002552422 ------------------------------------------------------------------- Cartesian Forces: Max 0.007644945 RMS 0.002110774 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 = 0.000004325 at pt 33 Maximum DWI gradient std dev = 0.015609379 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25593 NET REACTION COORDINATE UP TO THIS POINT = 4.39584 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.147339 -1.286592 0.074970 2 6 0 2.457984 -0.762041 -0.523767 3 6 0 2.457985 0.762112 -0.523676 4 6 0 1.147310 1.286576 0.075063 5 6 0 0.936702 0.671932 1.431813 6 6 0 0.936727 -0.672050 1.431766 7 1 0 3.320430 1.154102 0.072288 8 1 0 3.320458 -1.154101 0.072109 9 1 0 2.564750 -1.150378 -1.569138 10 1 0 1.142883 -2.404213 0.113939 11 1 0 1.142808 2.404194 0.114109 12 1 0 0.772768 1.317019 2.300385 13 1 0 0.772817 -1.317206 2.300292 14 1 0 2.564801 1.150576 -1.568995 15 6 0 -1.337383 1.141263 -0.218192 16 6 0 0.002319 0.775013 -0.820419 17 6 0 0.002306 -0.775008 -0.820441 18 6 0 -1.337385 -1.141250 -0.218175 19 8 0 -2.058514 0.000011 0.143775 20 1 0 0.092737 1.194822 -1.852717 21 1 0 0.092668 -1.194791 -1.852755 22 8 0 -1.874093 -2.208593 0.028722 23 8 0 -1.874083 2.208615 0.028678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533437 0.000000 3 C 2.504668 1.524153 0.000000 4 C 2.573168 2.504654 1.533434 0.000000 5 C 2.391904 2.862668 2.479189 1.504298 0.000000 6 C 1.504298 2.479199 2.862657 2.391904 1.343982 7 H 3.267923 2.184193 1.119214 2.177155 2.786208 8 H 2.177155 1.119214 2.184191 3.267947 3.296283 9 H 2.175017 1.120271 2.182203 3.263630 3.870021 10 H 1.118309 2.198383 3.487358 3.690997 3.352905 11 H 3.690997 3.487351 2.198385 1.118309 2.186220 12 H 3.445514 3.890794 3.335147 2.256826 1.094271 13 H 2.256825 3.335161 3.890778 3.445514 2.176644 14 H 3.263680 2.182205 1.120270 2.175018 3.447413 15 C 3.486297 4.256847 3.826473 2.506155 2.848552 16 C 2.522501 2.912186 2.473564 1.540970 2.440542 17 C 1.540968 2.473568 2.912245 2.522517 2.835380 18 C 2.506175 3.826488 4.256872 3.486264 3.343884 19 O 3.455080 4.628724 4.628721 3.455037 3.328940 20 H 3.314451 3.345118 2.747361 2.199291 3.431302 21 H 2.199292 2.747399 3.345242 3.314504 3.871103 22 O 3.159316 4.600504 5.281774 4.620306 4.262236 23 O 4.620347 5.281742 4.600466 3.159292 3.497241 6 7 8 9 10 6 C 0.000000 7 H 3.296218 0.000000 8 H 2.786254 2.308203 0.000000 9 H 3.447417 2.928474 1.806876 0.000000 10 H 2.186220 4.171936 2.511247 2.535065 0.000000 11 H 3.352905 2.511278 4.171976 4.182132 4.808408 12 H 2.176644 3.388442 4.190748 4.926709 4.331871 13 H 1.094271 4.190668 3.388492 4.267475 2.469549 14 H 3.870034 1.806875 2.928443 2.300955 4.182182 15 C 3.343955 4.666879 5.200812 4.722638 4.339635 16 C 2.835392 3.456948 3.940575 3.291468 3.504482 17 C 2.440528 3.940606 3.456948 2.695843 2.197338 18 C 2.848515 5.200793 4.666897 4.129387 2.803053 19 O 3.328972 5.501825 5.501858 5.062809 4.003764 20 H 3.871093 3.758365 4.431769 3.419244 4.233627 21 H 3.431293 4.431877 3.758375 2.488694 2.536443 22 O 3.497170 6.188108 5.300678 4.834904 3.024512 23 O 4.262340 5.300648 6.188134 5.791294 5.512490 11 12 13 14 15 11 H 0.000000 12 H 2.469551 0.000000 13 H 4.331871 2.634225 0.000000 14 H 2.535047 4.267457 4.926717 0.000000 15 C 2.802993 3.290419 4.103629 4.129382 0.000000 16 C 2.197337 3.259874 3.835346 2.695872 1.513809 17 C 3.504491 3.835328 3.259852 3.291594 2.414449 18 C 4.339579 4.103533 3.290378 4.722736 2.282513 19 O 4.003679 3.794949 3.795004 5.062848 1.397679 20 H 2.536462 4.210182 4.901049 2.488686 2.172506 21 H 4.233680 4.901051 4.210153 3.419460 3.189669 22 O 5.512421 4.959462 3.600102 5.791415 3.401552 23 O 3.024431 3.600197 4.959609 4.834842 1.219932 16 17 18 19 20 16 C 0.000000 17 C 1.550021 0.000000 18 C 2.414450 1.513812 0.000000 19 O 2.403608 2.403611 1.397681 0.000000 20 H 1.118059 2.225759 3.189703 3.168823 0.000000 21 H 2.225760 1.118059 2.172503 3.168796 2.389612 22 O 3.625447 2.509405 1.219932 2.219274 4.357919 23 O 2.509396 3.625444 3.401555 2.219278 2.904446 21 22 23 21 H 0.000000 22 O 2.904461 0.000000 23 O 4.357874 4.417208 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): 1.3101005 0.9086227 0.6741563 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 475.0432031805 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\New folder\guessed ts_freeze_derivative3_IRC100.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) = -0.158294332963 A.U. after 12 cycles NFock= 11 Conv=0.50D-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=7.47D-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 -0.001354621 -0.000846904 -0.000485502 2 6 -0.001163160 -0.000179514 0.001022749 3 6 -0.001163599 0.000178002 0.001022103 4 6 -0.001354631 0.000846527 -0.000486173 5 6 0.003893677 0.000236508 0.000165874 6 6 0.003893759 -0.000236460 0.000166401 7 1 -0.000359933 -0.000130877 0.000349247 8 1 -0.000359817 0.000130780 0.000349339 9 1 0.000241034 -0.000043057 0.000262865 10 1 -0.000210715 -0.000061581 -0.000090962 11 1 -0.000210612 0.000061561 -0.000091012 12 1 0.001143429 -0.000220613 -0.000172836 13 1 0.001143394 0.000220700 -0.000172699 14 1 0.000241015 0.000042830 0.000262837 15 6 0.000168527 0.000198548 0.001346457 16 6 -0.000644507 -0.000185724 0.001077433 17 6 -0.000643715 0.000186742 0.001077307 18 6 0.000169220 -0.000197976 0.001345414 19 8 -0.001691425 -0.000000068 -0.004276419 20 1 -0.000164017 -0.000094852 0.000062176 21 1 -0.000163863 0.000095024 0.000062157 22 8 -0.000703864 -0.000164551 -0.001398581 23 8 -0.000705578 0.000164956 -0.001398174 ------------------------------------------------------------------- Cartesian Forces: Max 0.004276419 RMS 0.001061668 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 = 0.029876357 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25234 NET REACTION COORDINATE UP TO THIS POINT = 4.64817 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.143937 -1.288786 0.074414 2 6 0 2.455197 -0.762461 -0.520495 3 6 0 2.455198 0.762525 -0.520408 4 6 0 1.143909 1.288769 0.074505 5 6 0 0.954008 0.672012 1.433226 6 6 0 0.954033 -0.672130 1.433181 7 1 0 3.312900 1.151329 0.084790 8 1 0 3.312928 -1.151332 0.084617 9 1 0 2.571993 -1.152319 -1.563604 10 1 0 1.136181 -2.406417 0.112026 11 1 0 1.136112 2.406397 0.112194 12 1 0 0.818089 1.316172 2.306979 13 1 0 0.818137 -1.316354 2.306889 14 1 0 2.572041 1.152505 -1.563465 15 6 0 -1.339467 1.141641 -0.216064 16 6 0 -0.000281 0.774631 -0.816057 17 6 0 -0.000292 -0.774621 -0.816079 18 6 0 -1.339467 -1.141626 -0.216051 19 8 0 -2.066371 0.000010 0.131948 20 1 0 0.087404 1.192549 -1.849772 21 1 0 0.087342 -1.192511 -1.849811 22 8 0 -1.877069 -2.209658 0.025055 23 8 0 -1.877065 2.209681 0.025013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533081 0.000000 3 C 2.506211 1.524986 0.000000 4 C 2.577555 2.506201 1.533079 0.000000 5 C 2.393151 2.851018 2.465451 1.504186 0.000000 6 C 1.504186 2.465462 2.851006 2.393152 1.344142 7 H 3.264761 2.182799 1.119413 2.173365 2.759057 8 H 2.173366 1.119413 2.182798 3.264788 3.272283 9 H 2.177399 1.119690 2.183695 3.268291 3.863553 10 H 1.118291 2.200564 3.490269 3.695385 3.354919 11 H 3.695385 3.490264 2.200565 1.118291 2.187780 12 H 3.446205 3.872395 3.313724 2.256291 1.094010 13 H 2.256291 3.313738 3.872378 3.446205 2.176085 14 H 3.268338 2.183697 1.119690 2.177401 3.439341 15 C 3.486925 4.256496 3.825681 2.504643 2.863693 16 C 2.521877 2.911937 2.473243 1.538379 2.445501 17 C 1.538378 2.473246 2.911988 2.521887 2.839509 18 C 2.504660 3.825693 4.256513 3.486889 3.356996 19 O 3.459824 4.631589 4.631585 3.459782 3.356725 20 H 3.312971 3.345965 2.749286 2.197340 3.435119 21 H 2.197340 2.749320 3.346075 3.313016 3.873744 22 O 3.158626 4.600057 5.282039 4.622525 4.278079 23 O 4.622571 5.282016 4.600027 3.158609 3.516030 6 7 8 9 10 6 C 0.000000 7 H 3.272218 0.000000 8 H 2.759103 2.302661 0.000000 9 H 3.439344 2.927958 1.807102 0.000000 10 H 2.187780 4.170900 2.512811 2.538120 0.000000 11 H 3.354920 2.512837 4.170938 4.187423 4.812815 12 H 2.176085 3.345053 4.153516 4.914370 4.333205 13 H 1.094010 4.153435 3.345102 4.252485 2.471196 14 H 3.863564 1.807102 2.927927 2.304824 4.187469 15 C 3.357069 4.662094 5.195471 4.730500 4.338801 16 C 2.839525 3.454069 3.936738 3.299781 3.503134 17 C 2.445488 3.936761 3.454070 2.705198 2.194473 18 C 2.863657 5.195446 4.662111 4.137092 2.799315 19 O 3.356757 5.501300 5.501335 5.071210 4.005949 20 H 3.873738 3.761389 4.431664 3.428334 4.230974 21 H 3.435110 4.431759 3.761398 2.501403 2.534253 22 O 3.515956 6.183491 5.297138 4.841069 3.020919 23 O 4.278187 5.297114 6.183526 5.798350 5.513219 11 12 13 14 15 11 H 0.000000 12 H 2.471196 0.000000 13 H 4.333206 2.632526 0.000000 14 H 2.538104 4.252466 4.914375 0.000000 15 C 2.799260 3.324342 4.130652 4.137089 0.000000 16 C 2.194471 3.273583 3.846403 2.705227 1.512649 17 C 3.503140 3.846382 3.273566 3.299894 2.413600 18 C 4.338745 4.130556 3.324306 4.730587 2.283266 19 O 4.005869 3.844885 3.844941 5.071246 1.397434 20 H 2.534271 4.222293 4.909826 2.501399 2.169690 21 H 4.231019 4.909825 4.222268 3.428531 3.186405 22 O 5.513149 4.990242 3.642648 5.798458 3.402698 23 O 3.020850 3.642743 4.990390 4.841015 1.219770 16 17 18 19 20 16 C 0.000000 17 C 1.549252 0.000000 18 C 2.413600 1.512652 0.000000 19 O 2.401557 2.401560 1.397435 0.000000 20 H 1.118442 2.223953 3.186436 3.160397 0.000000 21 H 2.223954 1.118442 2.169688 3.160372 2.385059 22 O 3.624331 2.507813 1.219770 2.220337 4.353061 23 O 2.507805 3.624330 3.402702 2.220341 2.899745 21 22 23 21 H 0.000000 22 O 2.899762 0.000000 23 O 4.353018 4.419338 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): 1.3098448 0.9067726 0.6726452 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 474.9042828230 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\New folder\guessed ts_freeze_derivative3_IRC100.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) = -0.158890042103 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=2.41D-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 -0.000265591 -0.000179012 0.000236040 2 6 -0.000169482 -0.000067797 0.000278468 3 6 -0.000169604 0.000066669 0.000277858 4 6 -0.000265275 0.000178897 0.000235733 5 6 0.002986818 0.000132240 0.000629946 6 6 0.002986765 -0.000132051 0.000630122 7 1 -0.000068895 -0.000025859 0.000072298 8 1 -0.000068926 0.000025810 0.000072411 9 1 0.000053162 -0.000005707 0.000068499 10 1 -0.000054999 -0.000007377 0.000004574 11 1 -0.000054884 0.000007381 0.000004544 12 1 0.000610499 -0.000134325 -0.000105673 13 1 0.000610490 0.000134388 -0.000105637 14 1 0.000053108 0.000005536 0.000068404 15 6 -0.000747100 0.000018796 0.000009336 16 6 -0.000415134 -0.000056942 0.000853910 17 6 -0.000414822 0.000057672 0.000853749 18 6 -0.000746706 -0.000018430 0.000008863 19 8 -0.002097142 -0.000000030 -0.002657149 20 1 -0.000044294 -0.000022350 0.000058944 21 1 -0.000044218 0.000022440 0.000058923 22 8 -0.000836185 -0.000219126 -0.000777335 23 8 -0.000837585 0.000219177 -0.000776829 ------------------------------------------------------------------- Cartesian Forces: Max 0.002986818 RMS 0.000733811 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 = 0.031716064 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25339 NET REACTION COORDINATE UP TO THIS POINT = 4.90156 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.143840 -1.289299 0.076574 2 6 0 2.454610 -0.762696 -0.520518 3 6 0 2.454610 0.762754 -0.520435 4 6 0 1.143814 1.289281 0.076663 5 6 0 0.971906 0.672021 1.437318 6 6 0 0.971929 -0.672137 1.437273 7 1 0 3.311828 1.150682 0.086133 8 1 0 3.311855 -1.150689 0.085970 9 1 0 2.572561 -1.153000 -1.563033 10 1 0 1.134403 -2.406909 0.113608 11 1 0 1.134344 2.406888 0.113774 12 1 0 0.855101 1.315834 2.313822 13 1 0 0.855148 -1.316013 2.313734 14 1 0 2.572605 1.153174 -1.562902 15 6 0 -1.344253 1.141749 -0.216834 16 6 0 -0.002219 0.774377 -0.809679 17 6 0 -0.002229 -0.774363 -0.809702 18 6 0 -1.344251 -1.141733 -0.216823 19 8 0 -2.076855 0.000010 0.119364 20 1 0 0.085928 1.190969 -1.844356 21 1 0 0.085870 -1.190925 -1.844396 22 8 0 -1.881790 -2.210402 0.021476 23 8 0 -1.881793 2.210425 0.021436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533606 0.000000 3 C 2.507082 1.525451 0.000000 4 C 2.578580 2.507075 1.533605 0.000000 5 C 2.393316 2.844283 2.457528 1.503976 0.000000 6 C 1.503976 2.457537 2.844271 2.393317 1.344158 7 H 3.264012 2.182629 1.119480 2.172461 2.744095 8 H 2.172462 1.119480 2.182628 3.264038 3.259413 9 H 2.179022 1.119414 2.184271 3.270270 3.859392 10 H 1.118263 2.201930 3.491665 3.696387 3.355357 11 H 3.696387 3.491661 2.201932 1.118263 2.188132 12 H 3.446065 3.861632 3.301112 2.255868 1.093800 13 H 2.255868 3.301124 3.861615 3.446066 2.175780 14 H 3.270310 2.184272 1.119413 2.179023 3.434394 15 C 3.490944 4.260340 3.829774 2.509658 2.884693 16 C 2.521439 2.912424 2.473824 1.537569 2.451202 17 C 1.537569 2.473827 2.912467 2.521445 2.844304 18 C 2.509672 3.829783 4.260352 3.490907 3.374977 19 O 3.469441 4.639541 4.639536 3.469402 3.388738 20 H 3.310722 3.343652 2.747142 2.195246 3.438553 21 H 2.195246 2.747173 3.343750 3.310761 3.876245 22 O 3.163210 4.603691 5.285612 4.626565 4.296109 23 O 4.626614 5.285598 4.603668 3.163203 3.537655 6 7 8 9 10 6 C 0.000000 7 H 3.259352 0.000000 8 H 2.744136 2.301372 0.000000 9 H 3.434398 2.928006 1.807145 0.000000 10 H 2.188132 4.171138 2.513990 2.540022 0.000000 11 H 3.355358 2.514012 4.171173 4.189625 4.813797 12 H 2.175779 3.320449 4.133122 4.906610 4.333332 13 H 1.093800 4.133046 3.320492 4.243277 2.471556 14 H 3.859400 1.807145 2.927978 2.306174 4.189666 15 C 3.375049 4.665936 5.198683 4.734930 4.341187 16 C 2.844321 3.453548 3.935880 3.303304 3.502134 17 C 2.451190 3.935898 3.453549 2.709320 2.193089 18 C 2.884657 5.198656 4.665949 4.141718 2.802424 19 O 3.388769 5.510268 5.510301 5.077102 4.013162 20 H 3.876242 3.759634 4.429010 3.428802 4.228197 21 H 3.438546 4.429094 3.759643 2.502846 2.532157 22 O 3.537577 6.186658 5.301046 4.844585 3.023991 23 O 4.296218 5.301032 6.186697 5.802107 5.515950 11 12 13 14 15 11 H 0.000000 12 H 2.471556 0.000000 13 H 4.333332 2.631847 0.000000 14 H 2.540007 4.243261 4.906613 0.000000 15 C 2.802377 3.357333 4.157131 4.141715 0.000000 16 C 2.193087 3.283966 3.854934 2.709345 1.512443 17 C 3.502137 3.854912 3.283951 3.303404 2.413298 18 C 4.341133 4.157036 3.357298 4.735006 2.283482 19 O 4.013090 3.891453 3.891506 5.077133 1.397606 20 H 2.532175 4.230563 4.915931 2.502840 2.167180 21 H 4.228237 4.915927 4.230542 3.428978 3.183642 22 O 5.515882 5.017944 3.680381 5.802200 3.403330 23 O 3.023938 3.680477 5.018091 4.844540 1.219750 16 17 18 19 20 16 C 0.000000 17 C 1.548740 0.000000 18 C 2.413297 1.512445 0.000000 19 O 2.401433 2.401436 1.397608 0.000000 20 H 1.118873 2.222793 3.183672 3.154712 0.000000 21 H 2.222793 1.118873 2.167178 3.154689 2.381894 22 O 3.623880 2.507153 1.219750 2.221161 4.350008 23 O 2.507146 3.623881 3.403334 2.221165 2.896963 21 22 23 21 H 0.000000 22 O 2.896981 0.000000 23 O 4.349966 4.420827 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): 1.3093991 0.9028099 0.6703341 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 474.6072010324 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\New folder\guessed ts_freeze_derivative3_IRC100.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) = -0.159298345641 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 0.000125840 -0.000004797 0.000442045 2 6 -0.000042482 -0.000020500 -0.000206316 3 6 -0.000042502 0.000019736 -0.000206876 4 6 0.000126216 0.000004782 0.000441850 5 6 0.002086657 0.000062072 0.000635796 6 6 0.002086462 -0.000061838 0.000635883 7 1 0.000009689 -0.000002339 -0.000031718 8 1 0.000009652 0.000002313 -0.000031604 9 1 -0.000023336 -0.000004814 -0.000016409 10 1 0.000000420 0.000002728 0.000032432 11 1 0.000000515 -0.000002721 0.000032406 12 1 0.000351975 -0.000058935 -0.000027865 13 1 0.000351942 0.000058975 -0.000027844 14 1 -0.000023389 0.000004682 -0.000016495 15 6 -0.000618136 -0.000011486 -0.000113203 16 6 -0.000173774 -0.000027094 0.000916719 17 6 -0.000173651 0.000027617 0.000916549 18 6 -0.000617929 0.000011688 -0.000113529 19 8 -0.001663351 -0.000000041 -0.002178823 20 1 -0.000003311 -0.000016424 0.000066583 21 1 -0.000003271 0.000016493 0.000066566 22 8 -0.000881632 -0.000055481 -0.000608313 23 8 -0.000882606 0.000055386 -0.000607833 ------------------------------------------------------------------- Cartesian Forces: Max 0.002178823 RMS 0.000573013 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 = 0.020815069 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25687 NET REACTION COORDINATE UP TO THIS POINT = 5.15843 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.145645 -1.289387 0.080439 2 6 0 2.454157 -0.762829 -0.523371 3 6 0 2.454158 0.762881 -0.523293 4 6 0 1.145623 1.289370 0.080526 5 6 0 0.988422 0.672005 1.442639 6 6 0 0.988444 -0.672119 1.442595 7 1 0 3.313778 1.150597 0.080034 8 1 0 3.313800 -1.150606 0.079883 9 1 0 2.567939 -1.153323 -1.566176 10 1 0 1.135601 -2.406968 0.117443 11 1 0 1.135551 2.406948 0.117606 12 1 0 0.885030 1.315722 2.320783 13 1 0 0.885073 -1.315897 2.320696 14 1 0 2.567978 1.153484 -1.566053 15 6 0 -1.348826 1.141875 -0.217747 16 6 0 -0.003060 0.774273 -0.801459 17 6 0 -0.003068 -0.774255 -0.801484 18 6 0 -1.348823 -1.141857 -0.217740 19 8 0 -2.087255 0.000010 0.105695 20 1 0 0.086433 1.189278 -1.837158 21 1 0 0.086379 -1.189227 -1.837201 22 8 0 -1.887758 -2.210502 0.017528 23 8 0 -1.887766 2.210524 0.017492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534293 0.000000 3 C 2.507689 1.525710 0.000000 4 C 2.578757 2.507683 1.534292 0.000000 5 C 2.393193 2.841184 2.453881 1.503730 0.000000 6 C 1.503729 2.453888 2.841172 2.393194 1.344125 7 H 3.264096 2.182714 1.119497 2.172591 2.737338 8 H 2.172592 1.119497 2.182713 3.264119 3.253675 9 H 2.180086 1.119318 2.184580 3.271293 3.857417 10 H 1.118239 2.202823 3.492432 3.696536 3.355278 11 H 3.696536 3.492429 2.202824 1.118239 2.188009 12 H 3.445817 3.856391 3.294930 2.255516 1.093708 13 H 2.255516 3.294940 3.856374 3.445818 2.175643 14 H 3.271328 2.184581 1.119318 2.180087 3.432061 15 C 3.496046 4.264269 3.834016 2.516545 2.905235 16 C 2.521103 2.911689 2.472938 1.537106 2.455498 17 C 1.537105 2.472941 2.911724 2.521107 2.847949 18 C 2.516554 3.834023 4.264276 3.496010 3.392591 19 O 3.480636 4.647804 4.647799 3.480601 3.420350 20 H 3.308004 3.338094 2.741199 2.193038 3.440672 21 H 2.193039 2.741229 3.338181 3.308038 3.877527 22 O 3.170796 4.608748 5.290154 4.631897 4.314187 23 O 4.631947 5.290148 4.608733 3.170796 3.559571 6 7 8 9 10 6 C 0.000000 7 H 3.253620 0.000000 8 H 2.737374 2.301202 0.000000 9 H 3.432064 2.928195 1.807160 0.000000 10 H 2.188009 4.171585 2.514838 2.541218 0.000000 11 H 3.355278 2.514856 4.171616 4.190751 4.813916 12 H 2.175643 3.308631 4.123509 4.902736 4.333119 13 H 1.093708 4.123441 3.308668 4.238661 2.471341 14 H 3.857424 1.807160 2.928171 2.306807 4.190785 15 C 3.392660 4.672111 5.204242 4.735741 4.345000 16 C 2.847966 3.452544 3.934906 3.303098 3.501603 17 C 2.455488 3.934920 3.452545 2.708971 2.192430 18 C 2.905199 5.204215 4.672120 4.142395 2.808062 19 O 3.420378 5.522288 5.522317 5.078993 4.022497 20 H 3.877525 3.754047 4.423347 3.423314 4.225423 21 H 3.440666 4.423422 3.754057 2.496574 2.530690 22 O 3.559491 6.193292 5.308811 4.845511 3.031383 23 O 4.314295 5.308806 6.193334 5.803170 5.520143 11 12 13 14 15 11 H 0.000000 12 H 2.471341 0.000000 13 H 4.333119 2.631619 0.000000 14 H 2.541206 4.238647 4.902737 0.000000 15 C 2.808024 3.385922 4.180269 4.142392 0.000000 16 C 2.192429 3.290937 3.860757 2.708992 1.512263 17 C 3.501605 3.860735 3.290924 3.303183 2.413166 18 C 4.344950 4.180178 3.385888 4.735807 2.283733 19 O 4.022434 3.933471 3.933520 5.079019 1.397766 20 H 2.530706 4.235826 4.919500 2.496566 2.164419 21 H 4.225459 4.919496 4.235807 3.423470 3.180642 22 O 5.520078 5.042578 3.713959 5.803250 3.403563 23 O 3.031345 3.714057 5.042721 4.845472 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 2.401309 2.401311 1.397767 0.000000 20 H 1.119335 2.221732 3.180671 3.148644 0.000000 21 H 2.221732 1.119335 2.164417 3.148621 2.378504 22 O 3.623770 2.507118 1.219756 2.221247 4.346929 23 O 2.507113 3.623771 3.403565 2.221250 2.894846 21 22 23 21 H 0.000000 22 O 2.894864 0.000000 23 O 4.346889 4.421027 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): 1.3090227 0.8984077 0.6679674 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 474.2939988531 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\New folder\guessed ts_freeze_derivative3_IRC100.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) = -0.159612399627 A.U. after 11 cycles NFock= 10 Conv=0.96D-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 0.000224876 0.000008817 0.000445711 2 6 -0.000063442 -0.000012523 -0.000347178 3 6 -0.000063431 0.000012018 -0.000347655 4 6 0.000225212 -0.000008790 0.000445537 5 6 0.001491411 0.000031313 0.000534484 6 6 0.001491159 -0.000031063 0.000534553 7 1 0.000016800 -0.000000806 -0.000069399 8 1 0.000016785 0.000000790 -0.000069288 9 1 -0.000051251 -0.000000478 -0.000028276 10 1 0.000016397 0.000002325 0.000037298 11 1 0.000016469 -0.000002320 0.000037272 12 1 0.000222951 -0.000028605 0.000004259 13 1 0.000222910 0.000028632 0.000004285 14 1 -0.000051297 0.000000373 -0.000028331 15 6 -0.000437831 -0.000014167 -0.000063026 16 6 -0.000059562 -0.000010500 0.000835689 17 6 -0.000059489 0.000010852 0.000835546 18 6 -0.000437714 0.000014267 -0.000063319 19 8 -0.001170267 -0.000000046 -0.001773671 20 1 0.000006598 -0.000013423 0.000062175 21 1 0.000006627 0.000013471 0.000062164 22 8 -0.000781653 0.000023862 -0.000524642 23 8 -0.000782258 -0.000023999 -0.000524187 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773671 RMS 0.000450189 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 = 0.013828637 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25821 NET REACTION COORDINATE UP TO THIS POINT = 5.41664 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.148231 -1.289456 0.085133 2 6 0 2.453380 -0.762923 -0.527606 3 6 0 2.453380 0.762969 -0.527533 4 6 0 1.148213 1.289439 0.085218 5 6 0 1.003951 0.671983 1.448431 6 6 0 1.003970 -0.672094 1.448387 7 1 0 3.316831 1.150678 0.070256 8 1 0 3.316849 -1.150688 0.070118 9 1 0 2.560407 -1.153458 -1.571086 10 1 0 1.138078 -2.407002 0.122404 11 1 0 1.138037 2.406982 0.122564 12 1 0 0.911173 1.315616 2.327787 13 1 0 0.911210 -1.315787 2.327702 14 1 0 2.560440 1.153606 -1.570972 15 6 0 -1.352939 1.142042 -0.218441 16 6 0 -0.003295 0.774266 -0.792371 17 6 0 -0.003303 -0.774245 -0.792398 18 6 0 -1.352934 -1.142023 -0.218437 19 8 0 -2.096915 0.000009 0.091883 20 1 0 0.087759 1.187520 -1.829144 21 1 0 0.087709 -1.187464 -1.829188 22 8 0 -1.894276 -2.210276 0.013116 23 8 0 -1.894289 2.210297 0.013084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534959 0.000000 3 C 2.508231 1.525892 0.000000 4 C 2.578894 2.508227 1.534958 0.000000 5 C 2.393040 2.839810 2.452255 1.503466 0.000000 6 C 1.503466 2.452262 2.839799 2.393041 1.344077 7 H 3.264551 2.182854 1.119471 2.173105 2.734580 8 H 2.173105 1.119471 2.182854 3.264572 3.251364 9 H 2.180779 1.119296 2.184755 3.271908 3.856459 10 H 1.118213 2.203526 3.493015 3.696641 3.355068 11 H 3.696641 3.493013 2.203527 1.118214 2.187721 12 H 3.445591 3.853829 3.291911 2.255214 1.093681 13 H 2.255214 3.291919 3.853814 3.445592 2.175534 14 H 3.271937 2.184756 1.119296 2.180781 3.430949 15 C 3.501456 4.267615 3.837616 2.523825 2.924782 16 C 2.520908 2.910035 2.470936 1.536729 2.458902 17 C 1.536729 2.470938 2.910065 2.520910 2.850868 18 C 2.523831 3.837621 4.267619 3.501421 3.409396 19 O 3.491954 4.655214 4.655210 3.491923 3.450673 20 H 3.305218 3.330824 2.733239 2.190829 3.442046 21 H 2.190830 2.733267 3.330900 3.305248 3.878121 22 O 3.179615 4.614036 5.294772 4.637881 4.332121 23 O 4.637929 5.294771 4.614028 3.179622 3.581400 6 7 8 9 10 6 C 0.000000 7 H 3.251318 0.000000 8 H 2.734609 2.301365 0.000000 9 H 3.430952 2.928348 1.807142 0.000000 10 H 2.187721 4.172142 2.515572 2.542106 0.000000 11 H 3.355069 2.515587 4.172168 4.191459 4.813984 12 H 2.175534 3.303156 4.119102 4.900767 4.332792 13 H 1.093681 4.119044 3.303187 4.236361 2.470943 14 H 3.856464 1.807142 2.928328 2.307065 4.191487 15 C 3.409461 4.678693 5.210259 4.734263 4.349374 16 C 2.850884 3.450949 3.933535 3.300771 3.501430 17 C 2.458893 3.933547 3.450950 2.706062 2.192147 18 C 2.924745 5.210233 4.678699 4.140536 2.814514 19 O 3.450698 5.534722 5.534747 5.078052 4.032346 20 H 3.878120 3.746462 4.416043 3.414786 4.222830 21 H 3.442040 4.416109 3.746473 2.486365 2.529676 22 O 3.581318 6.201202 5.318064 4.844664 3.040694 23 O 4.332225 5.318066 6.201244 5.802479 5.525092 11 12 13 14 15 11 H 0.000000 12 H 2.470942 0.000000 13 H 4.332792 2.631403 0.000000 14 H 2.542095 4.236349 4.900767 0.000000 15 C 2.814483 3.411687 4.201207 4.140532 0.000000 16 C 2.192146 3.296164 3.865165 2.706078 1.512016 17 C 3.501431 3.865144 3.296153 3.300844 2.413110 18 C 4.349328 4.201123 3.411652 4.734318 2.284066 19 O 4.032291 3.972239 3.972282 5.078074 1.397871 20 H 2.529691 4.239634 4.921786 2.486354 2.161490 21 H 4.222862 4.921783 4.239617 3.414921 3.177510 22 O 5.525031 5.065586 3.745421 5.802546 3.403631 23 O 3.040669 3.745520 5.065723 4.844630 1.219767 16 17 18 19 20 16 C 0.000000 17 C 1.548511 0.000000 18 C 2.413108 1.512017 0.000000 19 O 2.400963 2.400965 1.397872 0.000000 20 H 1.119807 2.220733 3.177538 3.142185 0.000000 21 H 2.220733 1.119807 2.161490 3.142163 2.374983 22 O 3.623825 2.507352 1.219767 2.220952 4.343662 23 O 2.507349 3.623826 3.403633 2.220954 2.892817 21 22 23 21 H 0.000000 22 O 2.892835 0.000000 23 O 4.343622 4.420572 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): 1.3086437 0.8940515 0.6656968 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 473.9925013129 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\New folder\guessed ts_freeze_derivative3_IRC100.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) = -0.159853549182 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -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 0.000207168 0.000009929 0.000366630 2 6 -0.000070845 -0.000013018 -0.000314423 3 6 -0.000070832 0.000012690 -0.000314803 4 6 0.000207425 -0.000009888 0.000366449 5 6 0.001071679 0.000020325 0.000407461 6 6 0.001071464 -0.000020067 0.000407536 7 1 0.000006879 -0.000002527 -0.000070500 8 1 0.000006883 0.000002513 -0.000070403 9 1 -0.000050586 0.000002804 -0.000017170 10 1 0.000016871 0.000002171 0.000031744 11 1 0.000016921 -0.000002166 0.000031716 12 1 0.000151669 -0.000017784 0.000007939 13 1 0.000151633 0.000017806 0.000007967 14 1 -0.000050622 -0.000002887 -0.000017201 15 6 -0.000316609 -0.000012864 -0.000030605 16 6 -0.000027903 -0.000005639 0.000665921 17 6 -0.000027862 0.000005847 0.000665824 18 6 -0.000316541 0.000012901 -0.000030855 19 8 -0.000773220 -0.000000043 -0.001310808 20 1 0.000006648 -0.000010147 0.000050030 21 1 0.000006672 0.000010178 0.000050025 22 8 -0.000608285 0.000042584 -0.000441465 23 8 -0.000608604 -0.000042721 -0.000441010 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310808 RMS 0.000336297 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 = 0.013328439 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 5.67536 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.151055 -1.289532 0.090170 2 6 0 2.452340 -0.763004 -0.532328 3 6 0 2.452341 0.763046 -0.532261 4 6 0 1.151040 1.289515 0.090252 5 6 0 1.019171 0.671960 1.454387 6 6 0 1.019186 -0.672066 1.454345 7 1 0 3.320121 1.150813 0.059094 8 1 0 3.320136 -1.150823 0.058970 9 1 0 2.551640 -1.153522 -1.576575 10 1 0 1.140962 -2.407039 0.127819 11 1 0 1.140929 2.407020 0.127973 12 1 0 0.936088 1.315507 2.334775 13 1 0 0.936119 -1.315671 2.334693 14 1 0 2.551667 1.153657 -1.576471 15 6 0 -1.356849 1.142221 -0.218981 16 6 0 -0.003349 0.774290 -0.782918 17 6 0 -0.003357 -0.774266 -0.782946 18 6 0 -1.356844 -1.142202 -0.218980 19 8 0 -2.105896 0.000009 0.078602 20 1 0 0.089312 1.185737 -1.820783 21 1 0 0.089267 -1.185676 -1.820828 22 8 0 -1.901072 -2.209959 0.008107 23 8 0 -1.901087 2.209979 0.008081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535603 0.000000 3 C 2.508753 1.526050 0.000000 4 C 2.579047 2.508749 1.535603 0.000000 5 C 2.392892 2.839037 2.451335 1.503206 0.000000 6 C 1.503206 2.451340 2.839028 2.392893 1.344026 7 H 3.265133 2.183007 1.119422 2.173735 2.733224 8 H 2.173735 1.119422 2.183006 3.265150 3.250256 9 H 2.181324 1.119293 2.184877 3.272373 3.855850 10 H 1.118187 2.204168 3.493546 3.696759 3.354825 11 H 3.696759 3.493544 2.204169 1.118187 2.187381 12 H 3.445387 3.852208 3.290005 2.254942 1.093682 13 H 2.254942 3.290011 3.852196 3.445388 2.175434 14 H 3.272396 2.184878 1.119293 2.181325 3.430259 15 C 3.506933 4.270596 3.840813 2.531171 2.943938 16 C 2.520772 2.908003 2.468475 1.536391 2.462022 17 C 1.536390 2.468478 2.908027 2.520773 2.853557 18 C 2.531173 3.840815 4.270598 3.506901 3.425899 19 O 3.502967 4.661860 4.661856 3.502941 3.479992 20 H 3.302422 3.322891 2.724492 2.188627 3.443159 21 H 2.188628 2.724518 3.322957 3.302448 3.878475 22 O 3.188950 4.619301 5.299336 4.644185 4.350287 23 O 4.644231 5.299339 4.619298 3.188962 3.603499 6 7 8 9 10 6 C 0.000000 7 H 3.250218 0.000000 8 H 2.733249 2.301635 0.000000 9 H 3.430261 2.928470 1.807097 0.000000 10 H 2.187381 4.172741 2.516271 2.542887 0.000000 11 H 3.354826 2.516283 4.172763 4.192023 4.814059 12 H 2.175433 3.299919 4.116522 4.899467 4.332434 13 H 1.093682 4.116474 3.299943 4.234881 2.470494 14 H 3.855854 1.807097 2.928453 2.307180 4.192046 15 C 3.425960 4.685237 5.216272 4.731784 4.353915 16 C 2.853571 3.449088 3.931970 3.297624 3.501392 17 C 2.462013 3.931979 3.449089 2.702164 2.192009 18 C 2.943903 5.216248 4.685240 4.137564 2.821191 19 O 3.480013 5.546746 5.546766 5.075715 4.042077 20 H 3.878474 3.738085 4.408083 3.405118 4.220314 21 H 3.443154 4.408141 3.738097 2.474666 2.528837 22 O 3.603419 6.209528 5.327792 4.842924 3.050760 23 O 4.350386 5.327799 6.209568 5.800952 5.530393 11 12 13 14 15 11 H 0.000000 12 H 2.470493 0.000000 13 H 4.332434 2.631178 0.000000 14 H 2.542878 4.234871 4.899467 0.000000 15 C 2.821168 3.436460 4.221396 4.137561 0.000000 16 C 2.192009 3.300829 3.869113 2.702176 1.511740 17 C 3.501392 3.869094 3.300819 3.297684 2.413073 18 C 4.353874 4.221319 3.436425 4.731829 2.284423 19 O 4.042031 4.009305 4.009341 5.075733 1.397954 20 H 2.528849 4.242939 4.923627 2.474653 2.158482 21 H 4.220342 4.923623 4.242925 3.405232 3.174315 22 O 5.530338 5.088396 3.776560 5.801007 3.403654 23 O 3.050747 3.776658 5.088523 4.842896 1.219778 16 17 18 19 20 16 C 0.000000 17 C 1.548556 0.000000 18 C 2.413072 1.511741 0.000000 19 O 2.400506 2.400508 1.397955 0.000000 20 H 1.120285 2.219753 3.174341 3.135690 0.000000 21 H 2.219753 1.120285 2.158482 3.135670 2.371413 22 O 3.623922 2.507649 1.219778 2.220559 4.340187 23 O 2.507646 3.623923 3.403655 2.220560 2.890589 21 22 23 21 H 0.000000 22 O 2.890607 0.000000 23 O 4.340149 4.419938 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): 1.3082404 0.8897705 0.6634857 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 473.6997045900 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\New folder\guessed ts_freeze_derivative3_IRC100.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) = -0.160025999803 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -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 0.000152210 0.000011929 0.000259149 2 6 -0.000059012 -0.000013002 -0.000218934 3 6 -0.000059003 0.000012798 -0.000219217 4 6 0.000152386 -0.000011881 0.000258965 5 6 0.000715873 0.000017705 0.000270268 6 6 0.000715723 -0.000017447 0.000270348 7 1 -0.000003228 -0.000003778 -0.000054894 8 1 -0.000003211 0.000003765 -0.000054817 9 1 -0.000037592 0.000004169 -0.000003453 10 1 0.000012431 0.000002313 0.000022355 11 1 0.000012462 -0.000002308 0.000022324 12 1 0.000099982 -0.000014571 -0.000001108 13 1 0.000099954 0.000014594 -0.000001078 14 1 -0.000037617 -0.000004231 -0.000003466 15 6 -0.000220823 -0.000009407 -0.000009793 16 6 -0.000024396 -0.000004787 0.000463898 17 6 -0.000024370 0.000004883 0.000463851 18 6 -0.000220799 0.000009392 -0.000009990 19 8 -0.000446412 -0.000000036 -0.000839685 20 1 0.000003596 -0.000006765 0.000035142 21 1 0.000003615 0.000006781 0.000035143 22 8 -0.000415828 0.000041098 -0.000342733 23 8 -0.000415940 -0.000041213 -0.000342274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000839685 RMS 0.000225437 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 = 0.018362044 at pt 145 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 5.93416 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.153939 -1.289609 0.095337 2 6 0 2.451150 -0.763083 -0.537152 3 6 0 2.451150 0.763120 -0.537092 4 6 0 1.153927 1.289594 0.095415 5 6 0 1.034426 0.671938 1.460369 6 6 0 1.034438 -0.672037 1.460330 7 1 0 3.323358 1.150958 0.047556 8 1 0 3.323368 -1.150968 0.047447 9 1 0 2.542454 -1.153572 -1.582138 10 1 0 1.143950 -2.407077 0.133387 11 1 0 1.143925 2.407059 0.133533 12 1 0 0.960892 1.315402 2.341677 13 1 0 0.960916 -1.315555 2.341600 14 1 0 2.542476 1.153692 -1.582045 15 6 0 -1.360693 1.142399 -0.219347 16 6 0 -0.003407 0.774316 -0.773265 17 6 0 -0.003413 -0.774290 -0.773294 18 6 0 -1.360689 -1.142380 -0.219351 19 8 0 -2.114180 0.000008 0.066475 20 1 0 0.090815 1.183943 -1.812231 21 1 0 0.090776 -1.183881 -1.812277 22 8 0 -1.908190 -2.209641 0.002211 23 8 0 -1.908205 2.209658 0.002195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536238 0.000000 3 C 2.509267 1.526202 0.000000 4 C 2.579203 2.509265 1.536238 0.000000 5 C 2.392752 2.838394 2.450566 1.502957 0.000000 6 C 1.502957 2.450570 2.838387 2.392753 1.343975 7 H 3.265736 2.183159 1.119365 2.174382 2.732162 8 H 2.174382 1.119365 2.183159 3.265749 3.249399 9 H 2.181835 1.119291 2.184986 3.272805 3.855319 10 H 1.118160 2.204793 3.494061 3.696880 3.354580 11 H 3.696880 3.494060 2.204794 1.118160 2.187037 12 H 3.445199 3.850796 3.288343 2.254690 1.093690 13 H 2.254690 3.288348 3.850786 3.445200 2.175339 14 H 3.272822 2.184986 1.119291 2.181836 3.429662 15 C 3.512416 4.273407 3.843822 2.538515 2.963001 16 C 2.520656 2.905889 2.465919 1.536079 2.465097 17 C 1.536079 2.465921 2.905908 2.520657 2.856210 18 C 2.538515 3.843823 4.273407 3.512388 3.442352 19 O 3.513481 4.667858 4.667855 3.513459 3.508297 20 H 3.299623 3.314803 2.715558 2.186432 3.444193 21 H 2.186433 2.715581 3.314857 3.299645 3.878757 22 O 3.198713 4.624639 5.303961 4.650795 4.369063 23 O 4.650836 5.303966 4.624639 3.198729 3.626284 6 7 8 9 10 6 C 0.000000 7 H 3.249368 0.000000 8 H 2.732181 2.301926 0.000000 9 H 3.429664 2.928578 1.807037 0.000000 10 H 2.187037 4.173344 2.516955 2.543642 0.000000 11 H 3.354581 2.516964 4.173361 4.192554 4.814136 12 H 2.175338 3.297163 4.114337 4.898316 4.332078 13 H 1.093690 4.114299 3.297182 4.233582 2.470045 14 H 3.855322 1.807037 2.928565 2.307264 4.192572 15 C 3.442404 4.691657 5.222178 4.728979 4.358490 16 C 2.856222 3.447168 3.930359 3.294303 3.501386 17 C 2.465089 3.930366 3.447170 2.698059 2.191918 18 C 2.962969 5.222158 4.691657 4.134228 2.827914 19 O 3.508314 5.558044 5.558060 5.072761 4.051412 20 H 3.878756 3.729507 4.399956 3.395211 4.217814 21 H 3.444189 4.400004 3.729519 2.462643 2.528042 22 O 3.626209 6.218100 5.337793 4.840834 3.061330 23 O 4.369150 5.337804 6.218136 5.799120 5.535982 11 12 13 14 15 11 H 0.000000 12 H 2.470045 0.000000 13 H 4.332079 2.630957 0.000000 14 H 2.543636 4.233575 4.898316 0.000000 15 C 2.827897 3.461001 4.241444 4.134224 0.000000 16 C 2.191918 3.305377 3.872965 2.698068 1.511469 17 C 3.501386 3.872950 3.305368 3.294351 2.413040 18 C 4.358456 4.241379 3.460969 4.729015 2.284779 19 O 4.051375 4.045105 4.045134 5.072775 1.398032 20 H 2.528053 4.246089 4.925330 2.462629 2.155432 21 H 4.217837 4.925328 4.246078 3.395303 3.171083 22 O 5.535934 5.111815 3.808398 5.799164 3.403676 23 O 3.061326 3.808489 5.111926 4.840810 1.219792 16 17 18 19 20 16 C 0.000000 17 C 1.548606 0.000000 18 C 2.413039 1.511470 0.000000 19 O 2.400016 2.400017 1.398032 0.000000 20 H 1.120769 2.218772 3.171106 3.129416 0.000000 21 H 2.218772 1.120769 2.155432 3.129397 2.367824 22 O 3.624025 2.507950 1.219792 2.220159 4.336431 23 O 2.507948 3.624025 3.403677 2.220160 2.887961 21 22 23 21 H 0.000000 22 O 2.887978 0.000000 23 O 4.336397 4.419298 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): 1.3078296 0.8855237 0.6612880 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 473.4112111513 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\New folder\guessed ts_freeze_derivative3_IRC100.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) = -0.160131054885 A.U. after 11 cycles NFock= 10 Conv=0.90D-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 0.000089524 0.000014358 0.000145090 2 6 -0.000037177 -0.000011811 -0.000109677 3 6 -0.000037170 0.000011695 -0.000109875 4 6 0.000089627 -0.000014311 0.000144910 5 6 0.000375693 0.000017802 0.000132197 6 6 0.000375611 -0.000017554 0.000132282 7 1 -0.000011063 -0.000004384 -0.000034067 8 1 -0.000011036 0.000004371 -0.000034008 9 1 -0.000020907 0.000004568 0.000008636 10 1 0.000006970 0.000002478 0.000012025 11 1 0.000006985 -0.000002473 0.000011995 12 1 0.000052925 -0.000013832 -0.000014100 13 1 0.000052907 0.000013851 -0.000014071 14 1 -0.000020925 -0.000004614 0.000008637 15 6 -0.000132446 -0.000000380 0.000005677 16 6 -0.000024584 -0.000004001 0.000253059 17 6 -0.000024576 0.000004013 0.000253057 18 6 -0.000132450 0.000000304 0.000005536 19 8 -0.000166788 -0.000000022 -0.000396800 20 1 0.000000246 -0.000003396 0.000019462 21 1 0.000000259 0.000003400 0.000019468 22 8 -0.000215822 0.000039676 -0.000219941 23 8 -0.000215803 -0.000039738 -0.000219492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396800 RMS 0.000117787 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 = 0.032147363 at pt 195 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25875 NET REACTION COORDINATE UP TO THIS POINT = 6.19291 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.156857 -1.289684 0.100548 2 6 0 2.449897 -0.763161 -0.541924 3 6 0 2.449898 0.763188 -0.541879 4 6 0 1.156851 1.289673 0.100610 5 6 0 1.049746 0.671925 1.466293 6 6 0 1.049753 -0.672003 1.466261 7 1 0 3.326482 1.151101 0.036024 8 1 0 3.326487 -1.151108 0.035946 9 1 0 2.533207 -1.153631 -1.587581 10 1 0 1.146994 -2.407111 0.138988 11 1 0 1.146981 2.407098 0.139104 12 1 0 0.985743 1.315310 2.348413 13 1 0 0.985756 -1.315431 2.348351 14 1 0 2.533221 1.153721 -1.587512 15 6 0 -1.364436 1.142574 -0.219327 16 6 0 -0.003522 0.774335 -0.763474 17 6 0 -0.003526 -0.774310 -0.763500 18 6 0 -1.364434 -1.142559 -0.219342 19 8 0 -2.121150 0.000005 0.057408 20 1 0 0.092105 1.182164 -1.803540 21 1 0 0.092081 -1.182104 -1.803582 22 8 0 -1.916009 -2.209355 -0.005647 23 8 0 -1.916019 2.209367 -0.005634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536863 0.000000 3 C 2.509771 1.526349 0.000000 4 C 2.579358 2.509770 1.536863 0.000000 5 C 2.392623 2.837751 2.449798 1.502723 0.000000 6 C 1.502723 2.449800 2.837747 2.392624 1.343928 7 H 3.266323 2.183306 1.119307 2.175011 2.731081 8 H 2.175011 1.119307 2.183305 3.266331 3.248522 9 H 2.182345 1.119288 2.185093 3.273237 3.854797 10 H 1.118132 2.205396 3.494558 3.696997 3.354350 11 H 3.696997 3.494558 2.205396 1.118132 2.186712 12 H 3.445022 3.849395 3.286697 2.254453 1.093699 13 H 2.254453 3.286700 3.849389 3.445023 2.175248 14 H 3.273247 2.185093 1.119288 2.182346 3.429074 15 C 3.517829 4.276099 3.846702 2.545758 2.981795 16 C 2.520553 2.903832 2.463432 1.535799 2.468142 17 C 1.535799 2.463433 2.903843 2.520553 2.858838 18 C 2.545758 3.846702 4.276099 3.517811 3.458610 19 O 3.522852 4.672910 4.672908 3.522839 3.534263 20 H 3.296859 3.306833 2.706753 2.184268 3.445174 21 H 2.184269 2.706767 3.306865 3.296872 3.878998 22 O 3.209296 4.630357 5.308927 4.658000 4.389087 23 O 4.658025 5.308931 4.630358 3.209307 3.650487 6 7 8 9 10 6 C 0.000000 7 H 3.248504 0.000000 8 H 2.731092 2.302208 0.000000 9 H 3.429075 2.928680 1.806970 0.000000 10 H 2.186713 4.173924 2.517609 2.544374 0.000000 11 H 3.354350 2.517614 4.173934 4.193073 4.814210 12 H 2.175248 3.294415 4.112153 4.897180 4.331741 13 H 1.093699 4.112132 3.294425 4.232297 2.469625 14 H 3.854799 1.806970 2.928673 2.307352 4.193084 15 C 3.458642 4.697871 5.227897 4.726129 4.363019 16 C 2.858846 3.445298 3.928787 3.291079 3.501389 17 C 2.468137 3.928791 3.445299 2.694070 2.191854 18 C 2.981774 5.227884 4.697870 4.130836 2.834565 19 O 3.534273 5.567959 5.567968 5.069507 4.059757 20 H 3.878998 3.721042 4.391935 3.385492 4.215341 21 H 3.445172 4.391964 3.721050 2.450830 2.527263 22 O 3.650439 6.227208 5.348401 4.838657 3.072786 23 O 4.389142 5.348409 6.227230 5.797234 5.542096 11 12 13 14 15 11 H 0.000000 12 H 2.469625 0.000000 13 H 4.331742 2.630741 0.000000 14 H 2.544370 4.232293 4.897180 0.000000 15 C 2.834556 3.485179 4.261239 4.130833 0.000000 16 C 2.191854 3.309856 3.876757 2.694074 1.511219 17 C 3.501389 3.876748 3.309850 3.291106 2.413015 18 C 4.362998 4.261199 3.485157 4.726150 2.285133 19 O 4.059735 4.078175 4.078192 5.069515 1.398092 20 H 2.527270 4.249121 4.926945 2.450820 2.152396 21 H 4.215355 4.926943 4.249114 3.385547 3.167875 22 O 5.542067 5.136636 3.841959 5.797260 3.403722 23 O 3.072786 3.842017 5.136705 4.838642 1.219818 16 17 18 19 20 16 C 0.000000 17 C 1.548645 0.000000 18 C 2.413015 1.511219 0.000000 19 O 2.399538 2.399538 1.398092 0.000000 20 H 1.121252 2.217796 3.167890 3.123960 0.000000 21 H 2.217796 1.121252 2.152397 3.123948 2.364268 22 O 3.624130 2.508244 1.219818 2.219759 4.332130 23 O 2.508243 3.624130 3.403722 2.219760 2.884471 21 22 23 21 H 0.000000 22 O 2.884483 0.000000 23 O 4.332108 4.418722 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): 1.3074243 0.8812990 0.6590861 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 473.1267729238 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\New folder\guessed ts_freeze_derivative3_IRC100.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) = -0.160170369495 A.U. after 12 cycles NFock= 11 Conv=0.22D-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 0.000026425 0.000016609 0.000031785 2 6 -0.000011813 -0.000010081 -0.000003093 3 6 -0.000011805 0.000010043 -0.000003189 4 6 0.000026465 -0.000016571 0.000031655 5 6 0.000041889 0.000018144 -0.000000547 6 6 0.000041835 -0.000017975 -0.000000487 7 1 -0.000017249 -0.000004664 -0.000012653 8 1 -0.000017193 0.000004635 -0.000012597 9 1 -0.000003873 0.000004632 0.000019007 10 1 0.000001386 0.000002589 0.000001774 11 1 0.000001384 -0.000002583 0.000001751 12 1 0.000007137 -0.000013501 -0.000026916 13 1 0.000007128 0.000013503 -0.000026883 14 1 -0.000003888 -0.000004663 0.000019040 15 6 -0.000051241 0.000030973 0.000013889 16 6 -0.000020612 -0.000000727 0.000041052 17 6 -0.000020661 0.000000688 0.000041067 18 6 -0.000051337 -0.000031209 0.000013840 19 8 0.000044161 0.000000002 -0.000038765 20 1 -0.000002311 -0.000000157 0.000003554 21 1 -0.000002306 0.000000156 0.000003563 22 8 0.000008279 0.000056582 -0.000048597 23 8 0.000008201 -0.000056425 -0.000048247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056582 RMS 0.000023717 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 = 0.125196184 at pt 616 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.156845 -1.289681 0.100541 2 6 0 2.449860 -0.763160 -0.541891 3 6 0 2.449861 0.763188 -0.541846 4 6 0 1.156838 1.289670 0.100604 5 6 0 1.049725 0.671925 1.466241 6 6 0 1.049731 -0.672004 1.466209 7 1 0 3.326405 1.151100 0.036065 8 1 0 3.326410 -1.151107 0.035987 9 1 0 2.533199 -1.153633 -1.587514 10 1 0 1.146980 -2.407108 0.138979 11 1 0 1.146967 2.407095 0.139096 12 1 0 0.985713 1.315313 2.348306 13 1 0 0.985727 -1.315435 2.348243 14 1 0 2.533212 1.153722 -1.587445 15 6 0 -1.364438 1.142574 -0.219324 16 6 0 -0.003548 0.774334 -0.763467 17 6 0 -0.003552 -0.774309 -0.763494 18 6 0 -1.364435 -1.142559 -0.219339 19 8 0 -2.121109 0.000005 0.057364 20 1 0 0.092061 1.182163 -1.803533 21 1 0 0.092036 -1.182104 -1.803575 22 8 0 -1.915946 -2.209348 -0.005613 23 8 0 -1.915956 2.209360 -0.005600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536825 0.000000 3 C 2.509746 1.526348 0.000000 4 C 2.579352 2.509745 1.536825 0.000000 5 C 2.392595 2.837683 2.449719 1.502680 0.000000 6 C 1.502680 2.449721 2.837679 2.392595 1.343929 7 H 3.266276 2.183290 1.119279 2.174945 2.730986 8 H 2.174945 1.119279 2.183290 3.266284 3.248441 9 H 2.182290 1.119259 2.185079 3.273200 3.854708 10 H 1.118131 2.205367 3.494538 3.696991 3.354330 11 H 3.696991 3.494538 2.205367 1.118131 2.186683 12 H 3.444957 3.849288 3.286571 2.254353 1.093657 13 H 2.254353 3.286574 3.849283 3.444958 2.175230 14 H 3.273210 2.185079 1.119259 2.182291 3.428973 15 C 3.517818 4.276066 3.846664 2.545746 2.981747 16 C 2.520551 2.903824 2.463423 1.535802 2.468090 17 C 1.535802 2.463425 2.903835 2.520551 2.858793 18 C 2.545745 3.846665 4.276065 3.517801 3.458569 19 O 3.522802 4.672824 4.672821 3.522789 3.534204 20 H 3.296860 3.306848 2.706772 2.184273 3.445125 21 H 2.184274 2.706787 3.306880 3.296872 3.878954 22 O 3.209221 4.630260 5.308840 4.657941 4.388997 23 O 4.657967 5.308845 4.630262 3.209232 3.650381 6 7 8 9 10 6 C 0.000000 7 H 3.248424 0.000000 8 H 2.730996 2.302207 0.000000 9 H 3.428974 2.928647 1.806916 0.000000 10 H 2.186683 4.173886 2.517551 2.544323 0.000000 11 H 3.354330 2.517556 4.173896 4.193042 4.814203 12 H 2.175230 3.294277 4.112045 4.897049 4.331692 13 H 1.093657 4.112024 3.294288 4.232143 2.469535 14 H 3.854710 1.806916 2.928640 2.307355 4.193053 15 C 3.458601 4.697797 5.227830 4.726106 4.363009 16 C 2.858801 3.445256 3.928749 3.291077 3.501385 17 C 2.468085 3.928753 3.445257 2.694068 2.191852 18 C 2.981726 5.227818 4.697797 4.130808 2.834552 19 O 3.534214 5.567843 5.567852 5.069426 4.059712 20 H 3.878954 3.721030 4.391925 3.385523 4.215339 21 H 3.445123 4.391953 3.721038 2.450871 2.527264 22 O 3.650333 6.227085 5.348262 4.838577 3.072708 23 O 4.389052 5.348270 6.227108 5.797167 5.542045 11 12 13 14 15 11 H 0.000000 12 H 2.469534 0.000000 13 H 4.331693 2.630748 0.000000 14 H 2.544320 4.232139 4.897049 0.000000 15 C 2.834543 3.485079 4.261160 4.130805 0.000000 16 C 2.191852 3.309748 3.876666 2.694072 1.511196 17 C 3.501385 3.876657 3.309743 3.291104 2.413000 18 C 4.362988 4.261119 3.485057 4.726126 2.285133 19 O 4.059690 4.078088 4.078105 5.069434 1.398060 20 H 2.527270 4.249014 4.926854 2.450861 2.152365 21 H 4.215353 4.926852 4.249007 3.385577 3.167853 22 O 5.542015 5.136517 3.841800 5.797192 3.403707 23 O 3.072708 3.841859 5.136586 4.838563 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.413000 1.511197 0.000000 19 O 2.399461 2.399461 1.398060 0.000000 20 H 1.121251 2.217793 3.167868 3.123869 0.000000 21 H 2.217793 1.121251 2.152365 3.123857 2.364267 22 O 3.624081 2.508181 1.219788 2.219752 4.332085 23 O 2.508180 3.624082 3.403707 2.219753 2.884411 21 22 23 21 H 0.000000 22 O 2.884422 0.000000 23 O 4.332063 4.418708 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): 1.3074503 0.8813363 0.6591024 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 473.1316705508 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\New folder\guessed ts_freeze_derivative3_IRC100.chk" B after Tr= -0.000003 0.000000 0.000000 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) = -0.160170370262 A.U. after 7 cycles NFock= 6 Conv=0.37D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007461 -0.000000182 0.000013232 2 6 -0.000003164 -0.000000210 -0.000011875 3 6 -0.000003162 0.000000145 -0.000011979 4 6 0.000007495 0.000000214 0.000013114 5 6 0.000038777 0.000000022 0.000014852 6 6 0.000038751 0.000000138 0.000014912 7 1 0.000000653 0.000000029 -0.000002432 8 1 0.000000651 -0.000000028 -0.000002417 9 1 -0.000001952 -0.000000019 -0.000001130 10 1 0.000000659 -0.000000006 0.000001193 11 1 0.000000665 0.000000010 0.000001174 12 1 0.000005271 -0.000000011 0.000001407 13 1 0.000005265 0.000000032 0.000001417 14 1 -0.000001954 0.000000002 -0.000001144 15 6 -0.000009078 0.000000436 0.000001388 16 6 -0.000000405 0.000000028 0.000024993 17 6 -0.000000388 -0.000000042 0.000025013 18 6 -0.000009092 -0.000000467 0.000001312 19 8 -0.000018016 -0.000000030 -0.000015654 20 1 0.000000223 -0.000000373 0.000001867 21 1 0.000000233 0.000000368 0.000001871 22 8 -0.000029486 0.000000798 -0.000035706 23 8 -0.000029409 -0.000000853 -0.000035405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038777 RMS 0.000012370 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001027760 Magnitude of analytic gradient = 0.0001027554 Magnitude of difference = 0.0000000352 Angle between gradients (degrees)= 0.0158 Pt 25 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 192 Maximum DWI gradient std dev = 0.175842395 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.156844 -1.289681 0.100542 2 6 0 2.449859 -0.763160 -0.541890 3 6 0 2.449860 0.763188 -0.541845 4 6 0 1.156838 1.289670 0.100604 5 6 0 1.049725 0.671925 1.466241 6 6 0 1.049731 -0.672004 1.466209 7 1 0 3.326404 1.151100 0.036066 8 1 0 3.326410 -1.151107 0.035988 9 1 0 2.533198 -1.153633 -1.587513 10 1 0 1.146980 -2.407108 0.138980 11 1 0 1.146967 2.407095 0.139097 12 1 0 0.985714 1.315314 2.348307 13 1 0 0.985727 -1.315435 2.348244 14 1 0 2.533212 1.153722 -1.587444 15 6 0 -1.364438 1.142574 -0.219324 16 6 0 -0.003548 0.774333 -0.763467 17 6 0 -0.003552 -0.774309 -0.763494 18 6 0 -1.364435 -1.142559 -0.219339 19 8 0 -2.121110 0.000005 0.057361 20 1 0 0.092061 1.182163 -1.803533 21 1 0 0.092036 -1.182104 -1.803575 22 8 0 -1.915944 -2.209349 -0.005613 23 8 0 -1.915954 2.209360 -0.005600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536825 0.000000 3 C 2.509746 1.526348 0.000000 4 C 2.579352 2.509745 1.536825 0.000000 5 C 2.392595 2.837682 2.449718 1.502680 0.000000 6 C 1.502679 2.449721 2.837678 2.392595 1.343929 7 H 3.266276 2.183290 1.119279 2.174945 2.730985 8 H 2.174945 1.119279 2.183290 3.266284 3.248441 9 H 2.182290 1.119259 2.185079 3.273200 3.854708 10 H 1.118131 2.205367 3.494538 3.696991 3.354330 11 H 3.696991 3.494538 2.205367 1.118131 2.186683 12 H 3.444957 3.849288 3.286571 2.254353 1.093657 13 H 2.254353 3.286574 3.849282 3.444958 2.175230 14 H 3.273210 2.185079 1.119259 2.182291 3.428973 15 C 3.517818 4.276065 3.846664 2.545746 2.981748 16 C 2.520551 2.903823 2.463423 1.535802 2.468090 17 C 1.535801 2.463424 2.903835 2.520551 2.858793 18 C 2.545745 3.846664 4.276065 3.517801 3.458569 19 O 3.522803 4.672824 4.672822 3.522790 3.534206 20 H 3.296859 3.306847 2.706772 2.184273 3.445125 21 H 2.184274 2.706786 3.306880 3.296872 3.878954 22 O 3.209219 4.630259 5.308839 4.657940 4.388996 23 O 4.657966 5.308843 4.630260 3.209230 3.650380 6 7 8 9 10 6 C 0.000000 7 H 3.248423 0.000000 8 H 2.730996 2.302207 0.000000 9 H 3.428974 2.928647 1.806916 0.000000 10 H 2.186683 4.173886 2.517551 2.544323 0.000000 11 H 3.354330 2.517556 4.173896 4.193042 4.814204 12 H 2.175230 3.294276 4.112044 4.897048 4.331692 13 H 1.093657 4.112022 3.294287 4.232143 2.469535 14 H 3.854710 1.806916 2.928640 2.307355 4.193053 15 C 3.458602 4.697797 5.227830 4.726106 4.363009 16 C 2.858801 3.445255 3.928749 3.291077 3.501385 17 C 2.468085 3.928753 3.445256 2.694067 2.191852 18 C 2.981727 5.227817 4.697796 4.130807 2.834551 19 O 3.534216 5.567843 5.567853 5.069426 4.059712 20 H 3.878954 3.721030 4.391924 3.385522 4.215339 21 H 3.445123 4.391953 3.721038 2.450870 2.527264 22 O 3.650331 6.227083 5.348259 4.838576 3.072705 23 O 4.389051 5.348268 6.227106 5.797166 5.542044 11 12 13 14 15 11 H 0.000000 12 H 2.469534 0.000000 13 H 4.331692 2.630748 0.000000 14 H 2.544320 4.232138 4.897049 0.000000 15 C 2.834542 3.485080 4.261160 4.130805 0.000000 16 C 2.191852 3.309748 3.876666 2.694072 1.511196 17 C 3.501384 3.876657 3.309743 3.291104 2.413000 18 C 4.362988 4.261120 3.485058 4.726126 2.285133 19 O 4.059691 4.078090 4.078107 5.069434 1.398060 20 H 2.527270 4.249014 4.926854 2.450861 2.152365 21 H 4.215353 4.926852 4.249007 3.385577 3.167853 22 O 5.542014 5.136516 3.841799 5.797191 3.403707 23 O 3.072705 3.841858 5.136586 4.838562 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.412999 1.511197 0.000000 19 O 2.399461 2.399461 1.398060 0.000000 20 H 1.121251 2.217793 3.167868 3.123868 0.000000 21 H 2.217793 1.121251 2.152365 3.123857 2.364267 22 O 3.624081 2.508180 1.219788 2.219753 4.332085 23 O 2.508179 3.624081 3.403707 2.219753 2.884410 21 22 23 21 H 0.000000 22 O 2.884421 0.000000 23 O 4.332063 4.418709 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): 1.3074501 0.8813367 0.6591025 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 473.1316884415 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\New folder\guessed ts_freeze_derivative3_IRC100.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.160170370096 A.U. after 4 cycles NFock= 3 Conv=0.87D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007485 -0.000000185 0.000013213 2 6 -0.000003053 -0.000000213 -0.000011930 3 6 -0.000003053 0.000000148 -0.000012039 4 6 0.000007521 0.000000217 0.000013101 5 6 0.000038730 0.000000026 0.000014949 6 6 0.000038685 0.000000134 0.000015005 7 1 0.000000673 0.000000031 -0.000002440 8 1 0.000000668 -0.000000028 -0.000002421 9 1 -0.000001944 -0.000000019 -0.000001143 10 1 0.000000659 -0.000000007 0.000001190 11 1 0.000000666 0.000000010 0.000001172 12 1 0.000005262 -0.000000016 0.000001424 13 1 0.000005255 0.000000036 0.000001432 14 1 -0.000001952 0.000000000 -0.000001159 15 6 -0.000009011 0.000000403 0.000001388 16 6 -0.000000335 0.000000022 0.000024912 17 6 -0.000000320 -0.000000035 0.000024927 18 6 -0.000009039 -0.000000436 0.000001299 19 8 -0.000017971 -0.000000027 -0.000015592 20 1 0.000000232 -0.000000368 0.000001862 21 1 0.000000240 0.000000367 0.000001865 22 8 -0.000029730 0.000000733 -0.000035652 23 8 -0.000029669 -0.000000792 -0.000035362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038730 RMS 0.000012374 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001027835 Magnitude of analytic gradient = 0.0001027875 Magnitude of difference = 0.0000000636 Angle between gradients (degrees)= 0.0354 Pt 25 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 192 Maximum DWI gradient std dev = 0.175827606 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.156844 -1.289681 0.100542 2 6 0 2.449859 -0.763160 -0.541890 3 6 0 2.449860 0.763188 -0.541845 4 6 0 1.156838 1.289670 0.100604 5 6 0 1.049725 0.671925 1.466241 6 6 0 1.049731 -0.672004 1.466209 7 1 0 3.326404 1.151100 0.036066 8 1 0 3.326410 -1.151107 0.035988 9 1 0 2.533199 -1.153633 -1.587513 10 1 0 1.146980 -2.407108 0.138980 11 1 0 1.146967 2.407095 0.139097 12 1 0 0.985714 1.315313 2.348307 13 1 0 0.985727 -1.315435 2.348244 14 1 0 2.533211 1.153722 -1.587444 15 6 0 -1.364438 1.142574 -0.219324 16 6 0 -0.003548 0.774333 -0.763467 17 6 0 -0.003552 -0.774309 -0.763494 18 6 0 -1.364435 -1.142559 -0.219339 19 8 0 -2.121110 0.000005 0.057361 20 1 0 0.092061 1.182163 -1.803533 21 1 0 0.092036 -1.182103 -1.803575 22 8 0 -1.915944 -2.209349 -0.005613 23 8 0 -1.915954 2.209360 -0.005600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536825 0.000000 3 C 2.509746 1.526348 0.000000 4 C 2.579352 2.509745 1.536825 0.000000 5 C 2.392595 2.837682 2.449718 1.502680 0.000000 6 C 1.502679 2.449721 2.837678 2.392595 1.343929 7 H 3.266276 2.183290 1.119279 2.174945 2.730985 8 H 2.174945 1.119279 2.183290 3.266284 3.248440 9 H 2.182290 1.119259 2.185079 3.273200 3.854708 10 H 1.118131 2.205367 3.494538 3.696991 3.354330 11 H 3.696991 3.494538 2.205367 1.118131 2.186683 12 H 3.444957 3.849288 3.286571 2.254353 1.093657 13 H 2.254353 3.286574 3.849282 3.444958 2.175230 14 H 3.273210 2.185079 1.119259 2.182291 3.428973 15 C 3.517818 4.276065 3.846664 2.545746 2.981748 16 C 2.520551 2.903823 2.463423 1.535802 2.468090 17 C 1.535801 2.463424 2.903834 2.520551 2.858793 18 C 2.545745 3.846664 4.276065 3.517801 3.458569 19 O 3.522802 4.672824 4.672822 3.522790 3.534205 20 H 3.296859 3.306848 2.706772 2.184273 3.445125 21 H 2.184274 2.706786 3.306880 3.296872 3.878954 22 O 3.209219 4.630259 5.308839 4.657940 4.388996 23 O 4.657966 5.308843 4.630260 3.209231 3.650380 6 7 8 9 10 6 C 0.000000 7 H 3.248424 0.000000 8 H 2.730996 2.302207 0.000000 9 H 3.428974 2.928647 1.806916 0.000000 10 H 2.186683 4.173886 2.517551 2.544323 0.000000 11 H 3.354330 2.517556 4.173896 4.193043 4.814204 12 H 2.175230 3.294276 4.112044 4.897048 4.331692 13 H 1.093657 4.112023 3.294287 4.232143 2.469535 14 H 3.854710 1.806916 2.928640 2.307355 4.193053 15 C 3.458602 4.697797 5.227830 4.726106 4.363009 16 C 2.858801 3.445255 3.928749 3.291077 3.501385 17 C 2.468085 3.928753 3.445257 2.694067 2.191852 18 C 2.981727 5.227817 4.697796 4.130807 2.834551 19 O 3.534215 5.567843 5.567853 5.069426 4.059712 20 H 3.878954 3.721030 4.391924 3.385522 4.215339 21 H 3.445123 4.391953 3.721038 2.450871 2.527264 22 O 3.650331 6.227083 5.348259 4.838576 3.072705 23 O 4.389051 5.348268 6.227106 5.797166 5.542044 11 12 13 14 15 11 H 0.000000 12 H 2.469534 0.000000 13 H 4.331692 2.630748 0.000000 14 H 2.544320 4.232139 4.897049 0.000000 15 C 2.834543 3.485080 4.261160 4.130804 0.000000 16 C 2.191852 3.309748 3.876666 2.694072 1.511196 17 C 3.501384 3.876657 3.309743 3.291104 2.413000 18 C 4.362988 4.261120 3.485058 4.726126 2.285133 19 O 4.059691 4.078090 4.078107 5.069433 1.398060 20 H 2.527270 4.249014 4.926854 2.450861 2.152365 21 H 4.215353 4.926852 4.249007 3.385577 3.167853 22 O 5.542014 5.136516 3.841798 5.797191 3.403707 23 O 3.072706 3.841858 5.136586 4.838562 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.412999 1.511196 0.000000 19 O 2.399461 2.399461 1.398060 0.000000 20 H 1.121251 2.217793 3.167868 3.123868 0.000000 21 H 2.217793 1.121251 2.152365 3.123857 2.364267 22 O 3.624081 2.508180 1.219788 2.219753 4.332085 23 O 2.508179 3.624081 3.403707 2.219753 2.884410 21 22 23 21 H 0.000000 22 O 2.884422 0.000000 23 O 4.332063 4.418709 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): 1.3074502 0.8813367 0.6591025 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 473.1316888758 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\New folder\guessed ts_freeze_derivative3_IRC100.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.160170370098 A.U. after 2 cycles NFock= 1 Conv=0.51D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007480 -0.000000185 0.000013219 2 6 -0.000003056 -0.000000210 -0.000011943 3 6 -0.000003047 0.000000149 -0.000012025 4 6 0.000007506 0.000000217 0.000013083 5 6 0.000038697 0.000000025 0.000014944 6 6 0.000038717 0.000000139 0.000015008 7 1 0.000000665 0.000000025 -0.000002429 8 1 0.000000671 -0.000000033 -0.000002430 9 1 -0.000001954 -0.000000014 -0.000001146 10 1 0.000000662 -0.000000007 0.000001192 11 1 0.000000665 0.000000010 0.000001170 12 1 0.000005266 -0.000000012 0.000001425 13 1 0.000005268 0.000000034 0.000001438 14 1 -0.000001940 0.000000005 -0.000001151 15 6 -0.000009092 0.000000414 0.000001337 16 6 -0.000000327 0.000000028 0.000024904 17 6 -0.000000313 -0.000000051 0.000024941 18 6 -0.000009049 -0.000000458 0.000001343 19 8 -0.000018011 -0.000000023 -0.000015646 20 1 0.000000231 -0.000000373 0.000001860 21 1 0.000000240 0.000000364 0.000001865 22 8 -0.000029709 0.000000747 -0.000035668 23 8 -0.000029574 -0.000000793 -0.000035289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038717 RMS 0.000012370 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001027831 Magnitude of analytic gradient = 0.0001027566 Magnitude of difference = 0.0000001585 Angle between gradients (degrees)= 0.0871 Pt 25 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 192 Maximum DWI gradient std dev = 0.175832985 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.156844 -1.289681 0.100542 2 6 0 2.449859 -0.763160 -0.541891 3 6 0 2.449860 0.763188 -0.541845 4 6 0 1.156838 1.289670 0.100604 5 6 0 1.049724 0.671925 1.466241 6 6 0 1.049732 -0.672004 1.466209 7 1 0 3.326404 1.151099 0.036067 8 1 0 3.326410 -1.151107 0.035986 9 1 0 2.533197 -1.153632 -1.587514 10 1 0 1.146980 -2.407108 0.138980 11 1 0 1.146966 2.407095 0.139096 12 1 0 0.985713 1.315314 2.348307 13 1 0 0.985728 -1.315435 2.348244 14 1 0 2.533213 1.153723 -1.587443 15 6 0 -1.364438 1.142574 -0.219325 16 6 0 -0.003548 0.774333 -0.763467 17 6 0 -0.003552 -0.774309 -0.763493 18 6 0 -1.364435 -1.142559 -0.219339 19 8 0 -2.121110 0.000005 0.057360 20 1 0 0.092061 1.182163 -1.803534 21 1 0 0.092036 -1.182104 -1.803575 22 8 0 -1.915944 -2.209349 -0.005612 23 8 0 -1.915953 2.209360 -0.005598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536825 0.000000 3 C 2.509746 1.526348 0.000000 4 C 2.579352 2.509745 1.536825 0.000000 5 C 2.392595 2.837682 2.449718 1.502680 0.000000 6 C 1.502679 2.449721 2.837678 2.392595 1.343929 7 H 3.266275 2.183290 1.119279 2.174945 2.730984 8 H 2.174945 1.119279 2.183290 3.266285 3.248442 9 H 2.182290 1.119259 2.185079 3.273199 3.854708 10 H 1.118131 2.205367 3.494538 3.696991 3.354330 11 H 3.696991 3.494538 2.205367 1.118131 2.186683 12 H 3.444957 3.849288 3.286570 2.254353 1.093657 13 H 2.254353 3.286574 3.849282 3.444958 2.175230 14 H 3.273211 2.185079 1.119259 2.182291 3.428973 15 C 3.517818 4.276065 3.846664 2.545746 2.981748 16 C 2.520551 2.903823 2.463423 1.535802 2.468090 17 C 1.535801 2.463424 2.903835 2.520551 2.858793 18 C 2.545746 3.846664 4.276065 3.517801 3.458569 19 O 3.522803 4.672824 4.672822 3.522790 3.534206 20 H 3.296859 3.306847 2.706772 2.184273 3.445125 21 H 2.184273 2.706786 3.306880 3.296873 3.878954 22 O 3.209219 4.630259 5.308839 4.657940 4.388996 23 O 4.657966 5.308842 4.630259 3.209229 3.650378 6 7 8 9 10 6 C 0.000000 7 H 3.248422 0.000000 8 H 2.730997 2.302207 0.000000 9 H 3.428974 2.928648 1.806916 0.000000 10 H 2.186683 4.173885 2.517550 2.544324 0.000000 11 H 3.354330 2.517556 4.173897 4.193042 4.814204 12 H 2.175230 3.294275 4.112046 4.897049 4.331692 13 H 1.093657 4.112020 3.294288 4.232143 2.469535 14 H 3.854710 1.806916 2.928639 2.307355 4.193054 15 C 3.458602 4.697796 5.227830 4.726104 4.363009 16 C 2.858801 3.445256 3.928749 3.291075 3.501385 17 C 2.468085 3.928753 3.445256 2.694066 2.191852 18 C 2.981727 5.227817 4.697797 4.130807 2.834552 19 O 3.534217 5.567843 5.567854 5.069425 4.059713 20 H 3.878954 3.721031 4.391924 3.385520 4.215339 21 H 3.445123 4.391953 3.721037 2.450869 2.527264 22 O 3.650332 6.227083 5.348260 4.838575 3.072706 23 O 4.389050 5.348267 6.227106 5.797164 5.542044 11 12 13 14 15 11 H 0.000000 12 H 2.469534 0.000000 13 H 4.331692 2.630748 0.000000 14 H 2.544319 4.232138 4.897048 0.000000 15 C 2.834542 3.485079 4.261161 4.130805 0.000000 16 C 2.191852 3.309748 3.876667 2.694073 1.511196 17 C 3.501384 3.876657 3.309743 3.291106 2.413000 18 C 4.362988 4.261120 3.485059 4.726128 2.285133 19 O 4.059691 4.078091 4.078109 5.069435 1.398060 20 H 2.527270 4.249014 4.926854 2.450862 2.152365 21 H 4.215353 4.926852 4.249007 3.385579 3.167853 22 O 5.542014 5.136516 3.841800 5.797193 3.403707 23 O 3.072704 3.841856 5.136585 4.838562 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.412999 1.511196 0.000000 19 O 2.399461 2.399461 1.398060 0.000000 20 H 1.121251 2.217793 3.167868 3.123868 0.000000 21 H 2.217793 1.121251 2.152365 3.123856 2.364267 22 O 3.624081 2.508180 1.219788 2.219753 4.332085 23 O 2.508179 3.624081 3.403707 2.219753 2.884411 21 22 23 21 H 0.000000 22 O 2.884421 0.000000 23 O 4.332063 4.418709 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): 1.3074501 0.8813367 0.6591025 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 473.1316866396 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\New folder\guessed ts_freeze_derivative3_IRC100.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.160170370045 A.U. after 4 cycles NFock= 3 Conv=0.59D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007487 -0.000000185 0.000013203 2 6 -0.000003049 -0.000000216 -0.000011924 3 6 -0.000003055 0.000000144 -0.000012042 4 6 0.000007525 0.000000216 0.000013108 5 6 0.000038750 0.000000022 0.000014950 6 6 0.000038657 0.000000132 0.000014999 7 1 0.000000680 0.000000035 -0.000002445 8 1 0.000000660 -0.000000023 -0.000002418 9 1 -0.000001939 -0.000000020 -0.000001134 10 1 0.000000659 -0.000000007 0.000001188 11 1 0.000000668 0.000000010 0.000001174 12 1 0.000005263 -0.000000014 0.000001427 13 1 0.000005250 0.000000036 0.000001430 14 1 -0.000001959 -0.000000002 -0.000001165 15 6 -0.000008976 0.000000409 0.000001443 16 6 -0.000000333 0.000000031 0.000024912 17 6 -0.000000319 -0.000000041 0.000024916 18 6 -0.000009066 -0.000000448 0.000001280 19 8 -0.000017953 -0.000000031 -0.000015565 20 1 0.000000231 -0.000000367 0.000001863 21 1 0.000000240 0.000000369 0.000001863 22 8 -0.000029718 0.000000744 -0.000035654 23 8 -0.000029702 -0.000000792 -0.000035409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038750 RMS 0.000012375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001027676 Magnitude of analytic gradient = 0.0001027968 Magnitude of difference = 0.0000001590 Angle between gradients (degrees)= 0.0871 Pt 25 Step number 5 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 192 Maximum DWI gradient std dev = 0.175826783 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.156844 -1.289681 0.100542 2 6 0 2.449859 -0.763160 -0.541890 3 6 0 2.449860 0.763188 -0.541845 4 6 0 1.156838 1.289670 0.100604 5 6 0 1.049725 0.671925 1.466241 6 6 0 1.049731 -0.672004 1.466209 7 1 0 3.326404 1.151100 0.036066 8 1 0 3.326410 -1.151107 0.035988 9 1 0 2.533199 -1.153633 -1.587513 10 1 0 1.146980 -2.407108 0.138980 11 1 0 1.146967 2.407095 0.139097 12 1 0 0.985714 1.315313 2.348307 13 1 0 0.985727 -1.315435 2.348244 14 1 0 2.533212 1.153722 -1.587444 15 6 0 -1.364438 1.142574 -0.219324 16 6 0 -0.003548 0.774333 -0.763467 17 6 0 -0.003552 -0.774309 -0.763494 18 6 0 -1.364435 -1.142559 -0.219339 19 8 0 -2.121110 0.000005 0.057361 20 1 0 0.092061 1.182163 -1.803533 21 1 0 0.092036 -1.182104 -1.803575 22 8 0 -1.915944 -2.209349 -0.005613 23 8 0 -1.915954 2.209360 -0.005600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536825 0.000000 3 C 2.509746 1.526348 0.000000 4 C 2.579352 2.509745 1.536825 0.000000 5 C 2.392595 2.837682 2.449718 1.502680 0.000000 6 C 1.502679 2.449721 2.837678 2.392595 1.343929 7 H 3.266276 2.183290 1.119279 2.174945 2.730985 8 H 2.174945 1.119279 2.183290 3.266284 3.248441 9 H 2.182290 1.119259 2.185079 3.273200 3.854708 10 H 1.118131 2.205367 3.494538 3.696991 3.354330 11 H 3.696991 3.494538 2.205367 1.118131 2.186683 12 H 3.444957 3.849288 3.286571 2.254353 1.093657 13 H 2.254353 3.286574 3.849282 3.444958 2.175230 14 H 3.273210 2.185079 1.119259 2.182291 3.428973 15 C 3.517818 4.276065 3.846664 2.545746 2.981748 16 C 2.520551 2.903823 2.463423 1.535802 2.468090 17 C 1.535801 2.463424 2.903835 2.520551 2.858793 18 C 2.545745 3.846664 4.276065 3.517801 3.458569 19 O 3.522803 4.672824 4.672822 3.522790 3.534206 20 H 3.296859 3.306848 2.706772 2.184273 3.445125 21 H 2.184274 2.706786 3.306880 3.296872 3.878954 22 O 3.209219 4.630259 5.308839 4.657940 4.388996 23 O 4.657966 5.308843 4.630260 3.209230 3.650380 6 7 8 9 10 6 C 0.000000 7 H 3.248423 0.000000 8 H 2.730996 2.302207 0.000000 9 H 3.428974 2.928647 1.806916 0.000000 10 H 2.186683 4.173886 2.517551 2.544323 0.000000 11 H 3.354330 2.517556 4.173896 4.193043 4.814204 12 H 2.175230 3.294276 4.112044 4.897048 4.331692 13 H 1.093657 4.112023 3.294287 4.232143 2.469535 14 H 3.854710 1.806916 2.928640 2.307355 4.193053 15 C 3.458602 4.697797 5.227830 4.726106 4.363009 16 C 2.858801 3.445255 3.928749 3.291077 3.501385 17 C 2.468085 3.928753 3.445256 2.694067 2.191852 18 C 2.981727 5.227817 4.697796 4.130807 2.834551 19 O 3.534216 5.567843 5.567853 5.069426 4.059712 20 H 3.878954 3.721030 4.391924 3.385522 4.215339 21 H 3.445123 4.391953 3.721038 2.450871 2.527264 22 O 3.650331 6.227083 5.348259 4.838576 3.072705 23 O 4.389051 5.348268 6.227106 5.797166 5.542044 11 12 13 14 15 11 H 0.000000 12 H 2.469534 0.000000 13 H 4.331692 2.630748 0.000000 14 H 2.544320 4.232138 4.897049 0.000000 15 C 2.834543 3.485080 4.261160 4.130804 0.000000 16 C 2.191852 3.309748 3.876666 2.694072 1.511196 17 C 3.501384 3.876657 3.309743 3.291104 2.413000 18 C 4.362988 4.261120 3.485058 4.726126 2.285133 19 O 4.059691 4.078090 4.078107 5.069433 1.398060 20 H 2.527270 4.249014 4.926854 2.450861 2.152365 21 H 4.215353 4.926852 4.249007 3.385577 3.167853 22 O 5.542014 5.136516 3.841799 5.797191 3.403707 23 O 3.072706 3.841858 5.136586 4.838562 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.412999 1.511196 0.000000 19 O 2.399461 2.399461 1.398060 0.000000 20 H 1.121251 2.217793 3.167868 3.123868 0.000000 21 H 2.217793 1.121251 2.152365 3.123857 2.364267 22 O 3.624081 2.508180 1.219788 2.219753 4.332085 23 O 2.508179 3.624081 3.403707 2.219753 2.884410 21 22 23 21 H 0.000000 22 O 2.884421 0.000000 23 O 4.332063 4.418709 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): 1.3074501 0.8813367 0.6591025 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 473.1316888666 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\New folder\guessed ts_freeze_derivative3_IRC100.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.160170370101 A.U. after 4 cycles NFock= 3 Conv=0.54D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007480 -0.000000185 0.000013210 2 6 -0.000003051 -0.000000209 -0.000011929 3 6 -0.000003052 0.000000150 -0.000012039 4 6 0.000007521 0.000000218 0.000013095 5 6 0.000038715 0.000000023 0.000014947 6 6 0.000038701 0.000000137 0.000015005 7 1 0.000000665 0.000000028 -0.000002442 8 1 0.000000673 -0.000000030 -0.000002419 9 1 -0.000001946 -0.000000020 -0.000001148 10 1 0.000000660 -0.000000007 0.000001190 11 1 0.000000667 0.000000010 0.000001172 12 1 0.000005265 -0.000000015 0.000001425 13 1 0.000005261 0.000000031 0.000001439 14 1 -0.000001950 -0.000000001 -0.000001151 15 6 -0.000009048 0.000000452 0.000001398 16 6 -0.000000328 0.000000035 0.000024918 17 6 -0.000000309 -0.000000043 0.000024934 18 6 -0.000009040 -0.000000467 0.000001326 19 8 -0.000018011 -0.000000030 -0.000015621 20 1 0.000000231 -0.000000369 0.000001861 21 1 0.000000239 0.000000367 0.000001865 22 8 -0.000029718 0.000000754 -0.000035667 23 8 -0.000029625 -0.000000830 -0.000035371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038715 RMS 0.000012375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001027874 Magnitude of analytic gradient = 0.0001027982 Magnitude of difference = 0.0000000656 Angle between gradients (degrees)= 0.0361 Pt 25 Step number 6 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 192 Maximum DWI gradient std dev = 0.175829948 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.156844 -1.289681 0.100542 2 6 0 2.449859 -0.763160 -0.541890 3 6 0 2.449860 0.763188 -0.541845 4 6 0 1.156838 1.289670 0.100604 5 6 0 1.049724 0.671925 1.466241 6 6 0 1.049731 -0.672004 1.466209 7 1 0 3.326404 1.151100 0.036066 8 1 0 3.326410 -1.151107 0.035988 9 1 0 2.533199 -1.153633 -1.587513 10 1 0 1.146980 -2.407108 0.138980 11 1 0 1.146967 2.407095 0.139097 12 1 0 0.985713 1.315313 2.348307 13 1 0 0.985727 -1.315435 2.348244 14 1 0 2.533212 1.153722 -1.587444 15 6 0 -1.364438 1.142574 -0.219325 16 6 0 -0.003548 0.774333 -0.763467 17 6 0 -0.003552 -0.774309 -0.763494 18 6 0 -1.364435 -1.142559 -0.219339 19 8 0 -2.121110 0.000005 0.057361 20 1 0 0.092061 1.182163 -1.803533 21 1 0 0.092036 -1.182104 -1.803575 22 8 0 -1.915944 -2.209349 -0.005612 23 8 0 -1.915954 2.209360 -0.005600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536825 0.000000 3 C 2.509746 1.526348 0.000000 4 C 2.579352 2.509745 1.536825 0.000000 5 C 2.392595 2.837682 2.449718 1.502680 0.000000 6 C 1.502679 2.449721 2.837678 2.392595 1.343929 7 H 3.266276 2.183290 1.119279 2.174945 2.730985 8 H 2.174945 1.119279 2.183290 3.266284 3.248441 9 H 2.182290 1.119259 2.185079 3.273200 3.854708 10 H 1.118131 2.205367 3.494538 3.696991 3.354330 11 H 3.696991 3.494538 2.205367 1.118131 2.186683 12 H 3.444957 3.849288 3.286571 2.254353 1.093657 13 H 2.254353 3.286574 3.849282 3.444958 2.175230 14 H 3.273210 2.185079 1.119259 2.182291 3.428973 15 C 3.517818 4.276065 3.846664 2.545746 2.981748 16 C 2.520551 2.903823 2.463423 1.535802 2.468090 17 C 1.535801 2.463424 2.903835 2.520551 2.858793 18 C 2.545745 3.846664 4.276065 3.517801 3.458569 19 O 3.522803 4.672824 4.672822 3.522790 3.534206 20 H 3.296859 3.306848 2.706772 2.184273 3.445125 21 H 2.184274 2.706786 3.306880 3.296872 3.878954 22 O 3.209219 4.630259 5.308839 4.657940 4.388996 23 O 4.657966 5.308843 4.630260 3.209230 3.650379 6 7 8 9 10 6 C 0.000000 7 H 3.248423 0.000000 8 H 2.730996 2.302207 0.000000 9 H 3.428974 2.928647 1.806916 0.000000 10 H 2.186683 4.173886 2.517551 2.544323 0.000000 11 H 3.354330 2.517556 4.173896 4.193043 4.814204 12 H 2.175230 3.294276 4.112044 4.897048 4.331692 13 H 1.093657 4.112022 3.294287 4.232143 2.469535 14 H 3.854710 1.806916 2.928640 2.307355 4.193053 15 C 3.458602 4.697797 5.227830 4.726106 4.363009 16 C 2.858801 3.445255 3.928749 3.291077 3.501385 17 C 2.468085 3.928753 3.445256 2.694067 2.191852 18 C 2.981727 5.227817 4.697796 4.130807 2.834551 19 O 3.534216 5.567843 5.567853 5.069426 4.059713 20 H 3.878954 3.721030 4.391924 3.385522 4.215339 21 H 3.445123 4.391953 3.721038 2.450871 2.527264 22 O 3.650331 6.227083 5.348259 4.838576 3.072705 23 O 4.389051 5.348268 6.227106 5.797166 5.542044 11 12 13 14 15 11 H 0.000000 12 H 2.469534 0.000000 13 H 4.331692 2.630748 0.000000 14 H 2.544320 4.232138 4.897048 0.000000 15 C 2.834543 3.485080 4.261160 4.130804 0.000000 16 C 2.191852 3.309748 3.876666 2.694072 1.511196 17 C 3.501384 3.876657 3.309743 3.291104 2.413000 18 C 4.362988 4.261120 3.485058 4.726126 2.285133 19 O 4.059691 4.078090 4.078108 5.069433 1.398060 20 H 2.527270 4.249014 4.926854 2.450861 2.152365 21 H 4.215353 4.926852 4.249007 3.385577 3.167853 22 O 5.542014 5.136516 3.841798 5.797191 3.403707 23 O 3.072705 3.841858 5.136586 4.838562 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.412999 1.511196 0.000000 19 O 2.399461 2.399461 1.398060 0.000000 20 H 1.121251 2.217793 3.167868 3.123868 0.000000 21 H 2.217793 1.121251 2.152365 3.123856 2.364267 22 O 3.624081 2.508180 1.219788 2.219753 4.332085 23 O 2.508179 3.624081 3.403707 2.219753 2.884410 21 22 23 21 H 0.000000 22 O 2.884422 0.000000 23 O 4.332063 4.418709 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): 1.3074501 0.8813367 0.6591025 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 473.1316885003 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\New folder\guessed ts_freeze_derivative3_IRC100.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.160170370081 A.U. after 2 cycles NFock= 1 Conv=0.75D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007483 -0.000000185 0.000013217 2 6 -0.000003053 -0.000000213 -0.000011928 3 6 -0.000003051 0.000000148 -0.000012040 4 6 0.000007523 0.000000217 0.000013102 5 6 0.000038763 0.000000025 0.000014953 6 6 0.000038661 0.000000137 0.000015007 7 1 0.000000672 0.000000030 -0.000002442 8 1 0.000000666 -0.000000028 -0.000002419 9 1 -0.000001943 -0.000000020 -0.000001141 10 1 0.000000660 -0.000000007 0.000001191 11 1 0.000000667 0.000000010 0.000001171 12 1 0.000005267 -0.000000013 0.000001426 13 1 0.000005252 0.000000035 0.000001435 14 1 -0.000001952 -0.000000002 -0.000001158 15 6 -0.000009007 0.000000430 0.000001411 16 6 -0.000000334 0.000000029 0.000024909 17 6 -0.000000318 -0.000000043 0.000024920 18 6 -0.000009063 -0.000000451 0.000001295 19 8 -0.000017924 -0.000000030 -0.000015442 20 1 0.000000232 -0.000000368 0.000001862 21 1 0.000000244 0.000000368 0.000001865 22 8 -0.000029742 0.000000744 -0.000035736 23 8 -0.000029704 -0.000000813 -0.000035459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038763 RMS 0.000012380 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001027991 Magnitude of analytic gradient = 0.0001028376 Magnitude of difference = 0.0000002291 Angle between gradients (degrees)= 0.1259 Pt 25 Step number 7 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 192 Maximum DWI gradient std dev = 0.175825115 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.156844 -1.289681 0.100542 2 6 0 2.449859 -0.763161 -0.541890 3 6 0 2.449860 0.763188 -0.541846 4 6 0 1.156838 1.289670 0.100604 5 6 0 1.049725 0.671925 1.466241 6 6 0 1.049731 -0.672004 1.466209 7 1 0 3.326404 1.151100 0.036065 8 1 0 3.326409 -1.151107 0.035989 9 1 0 2.533199 -1.153633 -1.587513 10 1 0 1.146979 -2.407108 0.138980 11 1 0 1.146967 2.407095 0.139097 12 1 0 0.985714 1.315314 2.348307 13 1 0 0.985726 -1.315435 2.348244 14 1 0 2.533211 1.153722 -1.587444 15 6 0 -1.364437 1.142574 -0.219324 16 6 0 -0.003548 0.774334 -0.763467 17 6 0 -0.003552 -0.774308 -0.763494 18 6 0 -1.364435 -1.142559 -0.219339 19 8 0 -2.121108 0.000005 0.057365 20 1 0 0.092061 1.182164 -1.803533 21 1 0 0.092036 -1.182103 -1.803575 22 8 0 -1.915945 -2.209349 -0.005614 23 8 0 -1.915955 2.209360 -0.005602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536825 0.000000 3 C 2.509746 1.526348 0.000000 4 C 2.579352 2.509745 1.536825 0.000000 5 C 2.392595 2.837682 2.449718 1.502680 0.000000 6 C 1.502679 2.449721 2.837678 2.392595 1.343929 7 H 3.266276 2.183290 1.119279 2.174945 2.730985 8 H 2.174945 1.119279 2.183290 3.266284 3.248440 9 H 2.182290 1.119259 2.185079 3.273200 3.854708 10 H 1.118131 2.205367 3.494538 3.696991 3.354330 11 H 3.696991 3.494538 2.205367 1.118131 2.186683 12 H 3.444957 3.849287 3.286571 2.254353 1.093657 13 H 2.254353 3.286574 3.849283 3.444958 2.175230 14 H 3.273210 2.185079 1.119259 2.182291 3.428973 15 C 3.517818 4.276065 3.846664 2.545746 2.981747 16 C 2.520551 2.903824 2.463423 1.535802 2.468090 17 C 1.535801 2.463425 2.903834 2.520551 2.858794 18 C 2.545745 3.846664 4.276065 3.517801 3.458569 19 O 3.522801 4.672823 4.672821 3.522789 3.534203 20 H 3.296860 3.306848 2.706772 2.184273 3.445125 21 H 2.184274 2.706786 3.306880 3.296872 3.878954 22 O 3.209219 4.630259 5.308839 4.657941 4.388997 23 O 4.657967 5.308844 4.630261 3.209231 3.650381 6 7 8 9 10 6 C 0.000000 7 H 3.248424 0.000000 8 H 2.730995 2.302207 0.000000 9 H 3.428974 2.928647 1.806916 0.000000 10 H 2.186683 4.173886 2.517551 2.544323 0.000000 11 H 3.354330 2.517556 4.173896 4.193043 4.814204 12 H 2.175230 3.294277 4.112043 4.897048 4.331692 13 H 1.093657 4.112023 3.294287 4.232143 2.469535 14 H 3.854710 1.806916 2.928640 2.307355 4.193052 15 C 3.458601 4.697797 5.227830 4.726106 4.363008 16 C 2.858801 3.445256 3.928749 3.291078 3.501385 17 C 2.468085 3.928753 3.445257 2.694068 2.191852 18 C 2.981726 5.227817 4.697796 4.130808 2.834551 19 O 3.534213 5.567842 5.567851 5.069426 4.059711 20 H 3.878954 3.721030 4.391925 3.385523 4.215339 21 H 3.445123 4.391953 3.721038 2.450871 2.527264 22 O 3.650332 6.227084 5.348260 4.838576 3.072706 23 O 4.389052 5.348269 6.227106 5.797167 5.542044 11 12 13 14 15 11 H 0.000000 12 H 2.469534 0.000000 13 H 4.331692 2.630748 0.000000 14 H 2.544320 4.232139 4.897049 0.000000 15 C 2.834543 3.485079 4.261159 4.130804 0.000000 16 C 2.191852 3.309748 3.876666 2.694071 1.511196 17 C 3.501384 3.876657 3.309743 3.291104 2.413000 18 C 4.362988 4.261120 3.485057 4.726126 2.285133 19 O 4.059690 4.078087 4.078103 5.069433 1.398060 20 H 2.527270 4.249014 4.926854 2.450861 2.152365 21 H 4.215353 4.926852 4.249007 3.385576 3.167853 22 O 5.542015 5.136517 3.841799 5.797191 3.403707 23 O 3.072707 3.841860 5.136586 4.838562 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.412999 1.511197 0.000000 19 O 2.399461 2.399461 1.398060 0.000000 20 H 1.121251 2.217793 3.167868 3.123869 0.000000 21 H 2.217793 1.121251 2.152365 3.123858 2.364267 22 O 3.624081 2.508180 1.219788 2.219753 4.332084 23 O 2.508179 3.624081 3.403707 2.219753 2.884409 21 22 23 21 H 0.000000 22 O 2.884421 0.000000 23 O 4.332062 4.418709 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): 1.3074501 0.8813367 0.6591026 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 473.1316936990 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\New folder\guessed ts_freeze_derivative3_IRC100.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.160170370202 A.U. after 5 cycles NFock= 4 Conv=0.36D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007485 -0.000000186 0.000013214 2 6 -0.000003052 -0.000000212 -0.000011937 3 6 -0.000003053 0.000000147 -0.000012038 4 6 0.000007522 0.000000217 0.000013097 5 6 0.000038709 0.000000025 0.000014949 6 6 0.000038727 0.000000138 0.000015012 7 1 0.000000668 0.000000028 -0.000002439 8 1 0.000000671 -0.000000030 -0.000002423 9 1 -0.000001948 -0.000000017 -0.000001146 10 1 0.000000661 -0.000000007 0.000001190 11 1 0.000000667 0.000000010 0.000001173 12 1 0.000005263 -0.000000015 0.000001425 13 1 0.000005265 0.000000032 0.000001439 14 1 -0.000001950 0.000000001 -0.000001154 15 6 -0.000009068 0.000000466 0.000001375 16 6 -0.000000322 0.000000036 0.000024921 17 6 -0.000000307 -0.000000048 0.000024947 18 6 -0.000009046 -0.000000503 0.000001324 19 8 -0.000018076 -0.000000024 -0.000015703 20 1 0.000000231 -0.000000371 0.000001861 21 1 0.000000238 0.000000366 0.000001865 22 8 -0.000029695 0.000000784 -0.000035634 23 8 -0.000029591 -0.000000837 -0.000035319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038727 RMS 0.000012375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001028297 Magnitude of analytic gradient = 0.0001027938 Magnitude of difference = 0.0000002389 Angle between gradients (degrees)= 0.1316 Pt 25 Step number 8 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 192 Maximum DWI gradient std dev = 0.175839191 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.156844 -1.289681 0.100542 2 6 0 2.449859 -0.763160 -0.541890 3 6 0 2.449860 0.763188 -0.541845 4 6 0 1.156838 1.289670 0.100604 5 6 0 1.049724 0.671925 1.466241 6 6 0 1.049731 -0.672004 1.466209 7 1 0 3.326404 1.151100 0.036066 8 1 0 3.326410 -1.151107 0.035988 9 1 0 2.533199 -1.153633 -1.587513 10 1 0 1.146980 -2.407108 0.138980 11 1 0 1.146967 2.407095 0.139097 12 1 0 0.985713 1.315313 2.348307 13 1 0 0.985727 -1.315435 2.348244 14 1 0 2.533212 1.153722 -1.587444 15 6 0 -1.364438 1.142574 -0.219324 16 6 0 -0.003548 0.774333 -0.763467 17 6 0 -0.003552 -0.774309 -0.763494 18 6 0 -1.364435 -1.142559 -0.219339 19 8 0 -2.121110 0.000005 0.057361 20 1 0 0.092061 1.182163 -1.803533 21 1 0 0.092036 -1.182104 -1.803575 22 8 0 -1.915944 -2.209349 -0.005613 23 8 0 -1.915954 2.209360 -0.005600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536825 0.000000 3 C 2.509746 1.526348 0.000000 4 C 2.579352 2.509745 1.536825 0.000000 5 C 2.392595 2.837682 2.449718 1.502680 0.000000 6 C 1.502679 2.449721 2.837678 2.392595 1.343929 7 H 3.266276 2.183290 1.119279 2.174945 2.730985 8 H 2.174945 1.119279 2.183290 3.266284 3.248441 9 H 2.182290 1.119259 2.185079 3.273200 3.854708 10 H 1.118131 2.205367 3.494538 3.696991 3.354330 11 H 3.696991 3.494538 2.205367 1.118131 2.186683 12 H 3.444957 3.849288 3.286571 2.254353 1.093657 13 H 2.254353 3.286574 3.849282 3.444958 2.175230 14 H 3.273210 2.185079 1.119259 2.182291 3.428973 15 C 3.517818 4.276065 3.846664 2.545746 2.981748 16 C 2.520551 2.903823 2.463423 1.535802 2.468090 17 C 1.535801 2.463424 2.903835 2.520551 2.858793 18 C 2.545745 3.846664 4.276065 3.517801 3.458569 19 O 3.522803 4.672824 4.672822 3.522790 3.534206 20 H 3.296859 3.306848 2.706772 2.184273 3.445125 21 H 2.184274 2.706786 3.306880 3.296872 3.878954 22 O 3.209219 4.630259 5.308839 4.657940 4.388996 23 O 4.657966 5.308843 4.630260 3.209230 3.650380 6 7 8 9 10 6 C 0.000000 7 H 3.248423 0.000000 8 H 2.730996 2.302207 0.000000 9 H 3.428974 2.928647 1.806916 0.000000 10 H 2.186683 4.173886 2.517551 2.544323 0.000000 11 H 3.354330 2.517556 4.173896 4.193043 4.814204 12 H 2.175230 3.294276 4.112044 4.897048 4.331692 13 H 1.093657 4.112023 3.294287 4.232143 2.469535 14 H 3.854710 1.806916 2.928640 2.307355 4.193053 15 C 3.458602 4.697797 5.227830 4.726106 4.363009 16 C 2.858801 3.445255 3.928749 3.291077 3.501385 17 C 2.468085 3.928753 3.445256 2.694067 2.191852 18 C 2.981727 5.227817 4.697796 4.130807 2.834551 19 O 3.534216 5.567843 5.567853 5.069426 4.059713 20 H 3.878954 3.721030 4.391924 3.385522 4.215339 21 H 3.445123 4.391953 3.721038 2.450871 2.527264 22 O 3.650331 6.227083 5.348259 4.838576 3.072705 23 O 4.389051 5.348268 6.227106 5.797166 5.542044 11 12 13 14 15 11 H 0.000000 12 H 2.469534 0.000000 13 H 4.331692 2.630748 0.000000 14 H 2.544320 4.232138 4.897049 0.000000 15 C 2.834543 3.485080 4.261160 4.130804 0.000000 16 C 2.191852 3.309748 3.876666 2.694072 1.511196 17 C 3.501384 3.876657 3.309743 3.291104 2.413000 18 C 4.362988 4.261120 3.485058 4.726126 2.285133 19 O 4.059691 4.078090 4.078107 5.069433 1.398060 20 H 2.527270 4.249014 4.926854 2.450861 2.152365 21 H 4.215353 4.926852 4.249007 3.385577 3.167853 22 O 5.542014 5.136516 3.841798 5.797191 3.403707 23 O 3.072705 3.841858 5.136586 4.838562 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.412999 1.511196 0.000000 19 O 2.399461 2.399461 1.398060 0.000000 20 H 1.121251 2.217793 3.167868 3.123868 0.000000 21 H 2.217793 1.121251 2.152365 3.123856 2.364267 22 O 3.624081 2.508180 1.219788 2.219753 4.332085 23 O 2.508179 3.624081 3.403707 2.219753 2.884410 21 22 23 21 H 0.000000 22 O 2.884421 0.000000 23 O 4.332063 4.418709 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): 1.3074502 0.8813367 0.6591025 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 473.1316886403 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\New folder\guessed ts_freeze_derivative3_IRC100.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.160170370085 A.U. after 5 cycles NFock= 4 Conv=0.36D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007484 -0.000000186 0.000013216 2 6 -0.000003052 -0.000000214 -0.000011931 3 6 -0.000003051 0.000000147 -0.000012037 4 6 0.000007518 0.000000217 0.000013101 5 6 0.000038731 0.000000024 0.000014952 6 6 0.000038694 0.000000135 0.000015008 7 1 0.000000672 0.000000030 -0.000002438 8 1 0.000000666 -0.000000028 -0.000002423 9 1 -0.000001946 -0.000000018 -0.000001140 10 1 0.000000661 -0.000000007 0.000001190 11 1 0.000000667 0.000000010 0.000001172 12 1 0.000005264 -0.000000013 0.000001427 13 1 0.000005259 0.000000036 0.000001433 14 1 -0.000001950 0.000000001 -0.000001158 15 6 -0.000009030 0.000000383 0.000001371 16 6 -0.000000337 0.000000025 0.000024909 17 6 -0.000000321 -0.000000038 0.000024926 18 6 -0.000009056 -0.000000419 0.000001291 19 8 -0.000017951 -0.000000030 -0.000015591 20 1 0.000000233 -0.000000370 0.000001862 21 1 0.000000242 0.000000367 0.000001864 22 8 -0.000029730 0.000000720 -0.000035651 23 8 -0.000029664 -0.000000772 -0.000035354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038731 RMS 0.000012374 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001028006 Magnitude of analytic gradient = 0.0001027860 Magnitude of difference = 0.0000000959 Angle between gradients (degrees)= 0.0528 Pt 25 Step number 9 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 192 Maximum DWI gradient std dev = 0.175829436 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.156844 -1.289681 0.100542 2 6 0 2.449859 -0.763160 -0.541890 3 6 0 2.449860 0.763188 -0.541845 4 6 0 1.156838 1.289670 0.100604 5 6 0 1.049725 0.671925 1.466241 6 6 0 1.049731 -0.672004 1.466209 7 1 0 3.326404 1.151100 0.036066 8 1 0 3.326410 -1.151107 0.035988 9 1 0 2.533199 -1.153633 -1.587513 10 1 0 1.146980 -2.407108 0.138980 11 1 0 1.146967 2.407095 0.139097 12 1 0 0.985714 1.315313 2.348307 13 1 0 0.985727 -1.315435 2.348244 14 1 0 2.533212 1.153722 -1.587444 15 6 0 -1.364438 1.142574 -0.219324 16 6 0 -0.003548 0.774333 -0.763467 17 6 0 -0.003552 -0.774309 -0.763494 18 6 0 -1.364435 -1.142559 -0.219339 19 8 0 -2.121110 0.000005 0.057361 20 1 0 0.092061 1.182163 -1.803533 21 1 0 0.092036 -1.182104 -1.803575 22 8 0 -1.915944 -2.209349 -0.005613 23 8 0 -1.915954 2.209360 -0.005600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536825 0.000000 3 C 2.509746 1.526348 0.000000 4 C 2.579352 2.509745 1.536825 0.000000 5 C 2.392595 2.837682 2.449718 1.502680 0.000000 6 C 1.502679 2.449721 2.837678 2.392595 1.343929 7 H 3.266276 2.183290 1.119279 2.174945 2.730985 8 H 2.174945 1.119279 2.183290 3.266284 3.248441 9 H 2.182290 1.119259 2.185079 3.273200 3.854708 10 H 1.118131 2.205367 3.494538 3.696991 3.354330 11 H 3.696991 3.494538 2.205367 1.118131 2.186683 12 H 3.444957 3.849288 3.286571 2.254353 1.093657 13 H 2.254353 3.286574 3.849282 3.444958 2.175230 14 H 3.273210 2.185079 1.119259 2.182291 3.428973 15 C 3.517818 4.276065 3.846664 2.545746 2.981748 16 C 2.520551 2.903823 2.463423 1.535802 2.468090 17 C 1.535801 2.463424 2.903835 2.520551 2.858793 18 C 2.545745 3.846664 4.276065 3.517801 3.458569 19 O 3.522803 4.672824 4.672822 3.522790 3.534206 20 H 3.296859 3.306848 2.706772 2.184273 3.445125 21 H 2.184274 2.706786 3.306880 3.296872 3.878954 22 O 3.209219 4.630259 5.308839 4.657940 4.388996 23 O 4.657966 5.308843 4.630260 3.209230 3.650380 6 7 8 9 10 6 C 0.000000 7 H 3.248423 0.000000 8 H 2.730996 2.302207 0.000000 9 H 3.428974 2.928647 1.806916 0.000000 10 H 2.186683 4.173886 2.517551 2.544323 0.000000 11 H 3.354330 2.517556 4.173896 4.193043 4.814204 12 H 2.175230 3.294276 4.112044 4.897048 4.331692 13 H 1.093657 4.112023 3.294287 4.232143 2.469535 14 H 3.854710 1.806916 2.928640 2.307355 4.193053 15 C 3.458602 4.697797 5.227830 4.726106 4.363009 16 C 2.858801 3.445255 3.928749 3.291077 3.501385 17 C 2.468085 3.928753 3.445256 2.694067 2.191852 18 C 2.981727 5.227817 4.697796 4.130807 2.834551 19 O 3.534216 5.567843 5.567853 5.069426 4.059712 20 H 3.878954 3.721030 4.391924 3.385522 4.215339 21 H 3.445123 4.391953 3.721038 2.450871 2.527264 22 O 3.650331 6.227083 5.348259 4.838576 3.072705 23 O 4.389051 5.348268 6.227106 5.797166 5.542044 11 12 13 14 15 11 H 0.000000 12 H 2.469534 0.000000 13 H 4.331692 2.630748 0.000000 14 H 2.544320 4.232138 4.897049 0.000000 15 C 2.834543 3.485080 4.261160 4.130804 0.000000 16 C 2.191852 3.309748 3.876666 2.694072 1.511196 17 C 3.501384 3.876657 3.309743 3.291104 2.413000 18 C 4.362988 4.261120 3.485058 4.726126 2.285133 19 O 4.059691 4.078090 4.078107 5.069433 1.398060 20 H 2.527270 4.249014 4.926854 2.450861 2.152365 21 H 4.215353 4.926852 4.249007 3.385577 3.167853 22 O 5.542014 5.136516 3.841799 5.797191 3.403707 23 O 3.072706 3.841858 5.136586 4.838562 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.412999 1.511196 0.000000 19 O 2.399461 2.399461 1.398060 0.000000 20 H 1.121251 2.217793 3.167868 3.123868 0.000000 21 H 2.217793 1.121251 2.152365 3.123857 2.364267 22 O 3.624081 2.508180 1.219788 2.219753 4.332085 23 O 2.508179 3.624081 3.403707 2.219753 2.884410 21 22 23 21 H 0.000000 22 O 2.884422 0.000000 23 O 4.332063 4.418709 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): 1.3074501 0.8813367 0.6591025 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 473.1316887323 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\New folder\guessed ts_freeze_derivative3_IRC100.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.160170370088 A.U. after 2 cycles NFock= 1 Conv=0.34D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007488 -0.000000185 0.000013210 2 6 -0.000003052 -0.000000211 -0.000011932 3 6 -0.000003053 0.000000148 -0.000012036 4 6 0.000007523 0.000000217 0.000013096 5 6 0.000038720 0.000000023 0.000014947 6 6 0.000038694 0.000000136 0.000015006 7 1 0.000000670 0.000000030 -0.000002440 8 1 0.000000668 -0.000000028 -0.000002423 9 1 -0.000001946 -0.000000018 -0.000001143 10 1 0.000000661 -0.000000007 0.000001190 11 1 0.000000667 0.000000010 0.000001172 12 1 0.000005262 -0.000000014 0.000001425 13 1 0.000005257 0.000000034 0.000001435 14 1 -0.000001950 0.000000001 -0.000001156 15 6 -0.000009036 0.000000427 0.000001402 16 6 -0.000000327 0.000000030 0.000024914 17 6 -0.000000311 -0.000000044 0.000024936 18 6 -0.000009037 -0.000000463 0.000001340 19 8 -0.000018034 -0.000000027 -0.000015681 20 1 0.000000230 -0.000000370 0.000001861 21 1 0.000000238 0.000000366 0.000001865 22 8 -0.000029710 0.000000752 -0.000035650 23 8 -0.000029623 -0.000000806 -0.000035339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038720 RMS 0.000012374 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001027873 Magnitude of analytic gradient = 0.0001027892 Magnitude of difference = 0.0000001112 Angle between gradients (degrees)= 0.0620 Pt 25 Step number 10 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 192 Maximum DWI gradient std dev = 0.175831060 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.156844 -1.289681 0.100542 2 6 0 2.449859 -0.763160 -0.541890 3 6 0 2.449860 0.763188 -0.541845 4 6 0 1.156838 1.289670 0.100604 5 6 0 1.049724 0.671925 1.466241 6 6 0 1.049731 -0.672004 1.466209 7 1 0 3.326404 1.151100 0.036066 8 1 0 3.326410 -1.151107 0.035988 9 1 0 2.533198 -1.153633 -1.587513 10 1 0 1.146980 -2.407108 0.138980 11 1 0 1.146966 2.407095 0.139097 12 1 0 0.985713 1.315313 2.348307 13 1 0 0.985727 -1.315435 2.348244 14 1 0 2.533212 1.153722 -1.587444 15 6 0 -1.364438 1.142574 -0.219325 16 6 0 -0.003548 0.774333 -0.763467 17 6 0 -0.003552 -0.774309 -0.763493 18 6 0 -1.364435 -1.142559 -0.219340 19 8 0 -2.121110 0.000005 0.057359 20 1 0 0.092061 1.182163 -1.803533 21 1 0 0.092036 -1.182104 -1.803575 22 8 0 -1.915944 -2.209349 -0.005612 23 8 0 -1.915954 2.209360 -0.005599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536825 0.000000 3 C 2.509746 1.526348 0.000000 4 C 2.579352 2.509745 1.536825 0.000000 5 C 2.392595 2.837682 2.449718 1.502680 0.000000 6 C 1.502679 2.449721 2.837678 2.392595 1.343929 7 H 3.266276 2.183290 1.119279 2.174945 2.730985 8 H 2.174945 1.119279 2.183290 3.266284 3.248441 9 H 2.182290 1.119259 2.185079 3.273200 3.854708 10 H 1.118131 2.205367 3.494538 3.696991 3.354330 11 H 3.696991 3.494538 2.205367 1.118131 2.186683 12 H 3.444957 3.849288 3.286571 2.254353 1.093657 13 H 2.254353 3.286574 3.849282 3.444958 2.175230 14 H 3.273210 2.185079 1.119259 2.182291 3.428973 15 C 3.517818 4.276065 3.846664 2.545746 2.981748 16 C 2.520551 2.903823 2.463423 1.535802 2.468090 17 C 1.535801 2.463424 2.903835 2.520551 2.858793 18 C 2.545745 3.846664 4.276065 3.517801 3.458569 19 O 3.522803 4.672824 4.672822 3.522790 3.534207 20 H 3.296859 3.306847 2.706772 2.184273 3.445125 21 H 2.184274 2.706786 3.306880 3.296872 3.878954 22 O 3.209219 4.630258 5.308838 4.657940 4.388995 23 O 4.657966 5.308843 4.630260 3.209230 3.650379 6 7 8 9 10 6 C 0.000000 7 H 3.248423 0.000000 8 H 2.730996 2.302207 0.000000 9 H 3.428974 2.928647 1.806916 0.000000 10 H 2.186683 4.173886 2.517551 2.544323 0.000000 11 H 3.354330 2.517556 4.173896 4.193042 4.814204 12 H 2.175230 3.294276 4.112044 4.897049 4.331692 13 H 1.093657 4.112022 3.294287 4.232143 2.469535 14 H 3.854710 1.806916 2.928640 2.307355 4.193053 15 C 3.458602 4.697797 5.227830 4.726105 4.363009 16 C 2.858801 3.445255 3.928749 3.291077 3.501385 17 C 2.468085 3.928753 3.445256 2.694067 2.191852 18 C 2.981727 5.227817 4.697796 4.130807 2.834552 19 O 3.534217 5.567844 5.567853 5.069426 4.059713 20 H 3.878954 3.721030 4.391924 3.385522 4.215339 21 H 3.445123 4.391953 3.721038 2.450870 2.527264 22 O 3.650331 6.227083 5.348259 4.838576 3.072705 23 O 4.389051 5.348268 6.227106 5.797166 5.542044 11 12 13 14 15 11 H 0.000000 12 H 2.469534 0.000000 13 H 4.331692 2.630748 0.000000 14 H 2.544320 4.232138 4.897049 0.000000 15 C 2.834543 3.485080 4.261161 4.130804 0.000000 16 C 2.191852 3.309748 3.876666 2.694072 1.511196 17 C 3.501384 3.876657 3.309743 3.291104 2.413000 18 C 4.362988 4.261120 3.485058 4.726126 2.285133 19 O 4.059691 4.078092 4.078109 5.069434 1.398060 20 H 2.527270 4.249014 4.926854 2.450861 2.152365 21 H 4.215353 4.926852 4.249007 3.385577 3.167853 22 O 5.542014 5.136516 3.841798 5.797191 3.403707 23 O 3.072705 3.841857 5.136585 4.838561 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.412999 1.511196 0.000000 19 O 2.399461 2.399461 1.398060 0.000000 20 H 1.121251 2.217793 3.167868 3.123868 0.000000 21 H 2.217793 1.121251 2.152365 3.123856 2.364267 22 O 3.624081 2.508180 1.219788 2.219753 4.332085 23 O 2.508179 3.624081 3.403707 2.219753 2.884411 21 22 23 21 H 0.000000 22 O 2.884422 0.000000 23 O 4.332063 4.418709 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): 1.3074502 0.8813367 0.6591025 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 473.1316867805 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\New folder\guessed ts_freeze_derivative3_IRC100.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.160170370042 A.U. after 4 cycles NFock= 3 Conv=0.47D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007479 -0.000000185 0.000013215 2 6 -0.000003051 -0.000000213 -0.000011929 3 6 -0.000003051 0.000000147 -0.000012037 4 6 0.000007516 0.000000217 0.000013102 5 6 0.000038732 0.000000024 0.000014951 6 6 0.000038687 0.000000136 0.000015006 7 1 0.000000671 0.000000030 -0.000002439 8 1 0.000000667 -0.000000028 -0.000002421 9 1 -0.000001945 -0.000000018 -0.000001141 10 1 0.000000660 -0.000000007 0.000001190 11 1 0.000000667 0.000000010 0.000001172 12 1 0.000005266 -0.000000013 0.000001427 13 1 0.000005259 0.000000034 0.000001436 14 1 -0.000001950 0.000000000 -0.000001156 15 6 -0.000009031 0.000000411 0.000001369 16 6 -0.000000335 0.000000029 0.000024908 17 6 -0.000000319 -0.000000041 0.000024923 18 6 -0.000009066 -0.000000442 0.000001272 19 8 -0.000017938 -0.000000029 -0.000015530 20 1 0.000000234 -0.000000369 0.000001862 21 1 0.000000243 0.000000367 0.000001865 22 8 -0.000029726 0.000000739 -0.000035666 23 8 -0.000029668 -0.000000796 -0.000035378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038732 RMS 0.000012374 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001027865 Magnitude of analytic gradient = 0.0001027845 Magnitude of difference = 0.0000001250 Angle between gradients (degrees)= 0.0697 Pt 25 Step number 11 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 192 Maximum DWI gradient std dev = 0.175825890 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.156844 -1.289681 0.100542 2 6 0 2.449859 -0.763160 -0.541890 3 6 0 2.449860 0.763188 -0.541845 4 6 0 1.156838 1.289670 0.100604 5 6 0 1.049725 0.671925 1.466241 6 6 0 1.049731 -0.672004 1.466209 7 1 0 3.326404 1.151100 0.036066 8 1 0 3.326410 -1.151107 0.035988 9 1 0 2.533199 -1.153633 -1.587513 10 1 0 1.146980 -2.407108 0.138980 11 1 0 1.146967 2.407095 0.139097 12 1 0 0.985714 1.315313 2.348307 13 1 0 0.985727 -1.315435 2.348244 14 1 0 2.533212 1.153722 -1.587444 15 6 0 -1.364438 1.142574 -0.219324 16 6 0 -0.003548 0.774333 -0.763467 17 6 0 -0.003552 -0.774309 -0.763494 18 6 0 -1.364435 -1.142559 -0.219339 19 8 0 -2.121110 0.000005 0.057361 20 1 0 0.092061 1.182163 -1.803533 21 1 0 0.092036 -1.182103 -1.803575 22 8 0 -1.915944 -2.209349 -0.005613 23 8 0 -1.915954 2.209360 -0.005600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536825 0.000000 3 C 2.509746 1.526348 0.000000 4 C 2.579352 2.509745 1.536825 0.000000 5 C 2.392595 2.837682 2.449718 1.502680 0.000000 6 C 1.502679 2.449721 2.837678 2.392595 1.343929 7 H 3.266276 2.183290 1.119279 2.174945 2.730985 8 H 2.174945 1.119279 2.183290 3.266284 3.248441 9 H 2.182290 1.119259 2.185079 3.273200 3.854708 10 H 1.118131 2.205367 3.494538 3.696991 3.354330 11 H 3.696991 3.494538 2.205367 1.118131 2.186683 12 H 3.444957 3.849288 3.286571 2.254353 1.093657 13 H 2.254353 3.286574 3.849282 3.444958 2.175230 14 H 3.273210 2.185079 1.119259 2.182291 3.428973 15 C 3.517818 4.276065 3.846664 2.545746 2.981748 16 C 2.520551 2.903823 2.463423 1.535802 2.468090 17 C 1.535801 2.463424 2.903835 2.520551 2.858793 18 C 2.545745 3.846664 4.276065 3.517801 3.458569 19 O 3.522803 4.672824 4.672822 3.522790 3.534206 20 H 3.296859 3.306848 2.706772 2.184273 3.445125 21 H 2.184274 2.706786 3.306880 3.296872 3.878954 22 O 3.209219 4.630259 5.308839 4.657940 4.388996 23 O 4.657966 5.308843 4.630260 3.209230 3.650380 6 7 8 9 10 6 C 0.000000 7 H 3.248423 0.000000 8 H 2.730996 2.302207 0.000000 9 H 3.428974 2.928647 1.806916 0.000000 10 H 2.186683 4.173886 2.517551 2.544323 0.000000 11 H 3.354330 2.517556 4.173896 4.193043 4.814204 12 H 2.175230 3.294276 4.112044 4.897048 4.331692 13 H 1.093657 4.112023 3.294287 4.232143 2.469535 14 H 3.854710 1.806916 2.928640 2.307355 4.193053 15 C 3.458602 4.697797 5.227830 4.726106 4.363009 16 C 2.858801 3.445255 3.928749 3.291077 3.501385 17 C 2.468085 3.928753 3.445256 2.694067 2.191852 18 C 2.981727 5.227817 4.697796 4.130807 2.834551 19 O 3.534216 5.567843 5.567853 5.069426 4.059712 20 H 3.878954 3.721030 4.391924 3.385522 4.215339 21 H 3.445123 4.391953 3.721038 2.450871 2.527264 22 O 3.650331 6.227083 5.348259 4.838576 3.072705 23 O 4.389051 5.348268 6.227106 5.797166 5.542044 11 12 13 14 15 11 H 0.000000 12 H 2.469534 0.000000 13 H 4.331692 2.630748 0.000000 14 H 2.544320 4.232138 4.897049 0.000000 15 C 2.834543 3.485080 4.261160 4.130804 0.000000 16 C 2.191852 3.309748 3.876666 2.694072 1.511196 17 C 3.501384 3.876657 3.309743 3.291104 2.413000 18 C 4.362988 4.261120 3.485058 4.726126 2.285133 19 O 4.059691 4.078090 4.078107 5.069433 1.398060 20 H 2.527270 4.249014 4.926854 2.450861 2.152365 21 H 4.215353 4.926852 4.249007 3.385577 3.167853 22 O 5.542014 5.136516 3.841799 5.797191 3.403707 23 O 3.072706 3.841858 5.136586 4.838562 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.412999 1.511196 0.000000 19 O 2.399461 2.399461 1.398060 0.000000 20 H 1.121251 2.217793 3.167868 3.123868 0.000000 21 H 2.217793 1.121251 2.152365 3.123857 2.364267 22 O 3.624081 2.508180 1.219788 2.219753 4.332085 23 O 2.508179 3.624081 3.403707 2.219753 2.884410 21 22 23 21 H 0.000000 22 O 2.884421 0.000000 23 O 4.332063 4.418709 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): 1.3074501 0.8813367 0.6591026 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 473.1316889283 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\New folder\guessed ts_freeze_derivative3_IRC100.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.160170370093 A.U. after 4 cycles NFock= 3 Conv=0.50D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007485 -0.000000185 0.000013211 2 6 -0.000003053 -0.000000213 -0.000011933 3 6 -0.000003052 0.000000148 -0.000012036 4 6 0.000007521 0.000000217 0.000013095 5 6 0.000038722 0.000000023 0.000014948 6 6 0.000038694 0.000000136 0.000015006 7 1 0.000000670 0.000000029 -0.000002440 8 1 0.000000669 -0.000000028 -0.000002422 9 1 -0.000001946 -0.000000018 -0.000001143 10 1 0.000000661 -0.000000007 0.000001191 11 1 0.000000666 0.000000010 0.000001172 12 1 0.000005264 -0.000000014 0.000001425 13 1 0.000005258 0.000000034 0.000001436 14 1 -0.000001950 0.000000000 -0.000001156 15 6 -0.000009033 0.000000446 0.000001404 16 6 -0.000000324 0.000000033 0.000024917 17 6 -0.000000309 -0.000000045 0.000024937 18 6 -0.000009044 -0.000000474 0.000001327 19 8 -0.000018020 -0.000000028 -0.000015625 20 1 0.000000230 -0.000000370 0.000001862 21 1 0.000000240 0.000000366 0.000001865 22 8 -0.000029714 0.000000760 -0.000035669 23 8 -0.000029636 -0.000000821 -0.000035371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038722 RMS 0.000012376 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001027874 Magnitude of analytic gradient = 0.0001028030 Magnitude of difference = 0.0000000631 Angle between gradients (degrees)= 0.0341 Pt 25 Step number 12 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 192 Maximum DWI gradient std dev = 0.175830203 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.156844 -1.289681 0.100542 2 6 0 2.449859 -0.763160 -0.541890 3 6 0 2.449860 0.763188 -0.541845 4 6 0 1.156838 1.289670 0.100604 5 6 0 1.049724 0.671925 1.466241 6 6 0 1.049731 -0.672004 1.466209 7 1 0 3.326404 1.151100 0.036066 8 1 0 3.326410 -1.151107 0.035988 9 1 0 2.533199 -1.153633 -1.587513 10 1 0 1.146980 -2.407108 0.138980 11 1 0 1.146967 2.407095 0.139097 12 1 0 0.985713 1.315313 2.348307 13 1 0 0.985727 -1.315435 2.348244 14 1 0 2.533212 1.153722 -1.587444 15 6 0 -1.364438 1.142574 -0.219325 16 6 0 -0.003548 0.774333 -0.763467 17 6 0 -0.003552 -0.774309 -0.763494 18 6 0 -1.364435 -1.142559 -0.219339 19 8 0 -2.121110 0.000005 0.057361 20 1 0 0.092061 1.182163 -1.803533 21 1 0 0.092036 -1.182104 -1.803575 22 8 0 -1.915944 -2.209349 -0.005612 23 8 0 -1.915954 2.209360 -0.005600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536825 0.000000 3 C 2.509746 1.526348 0.000000 4 C 2.579352 2.509745 1.536825 0.000000 5 C 2.392595 2.837682 2.449718 1.502680 0.000000 6 C 1.502679 2.449721 2.837678 2.392595 1.343929 7 H 3.266276 2.183290 1.119279 2.174945 2.730985 8 H 2.174945 1.119279 2.183290 3.266284 3.248441 9 H 2.182290 1.119259 2.185079 3.273200 3.854708 10 H 1.118131 2.205367 3.494538 3.696991 3.354330 11 H 3.696991 3.494538 2.205367 1.118131 2.186683 12 H 3.444957 3.849288 3.286571 2.254353 1.093657 13 H 2.254353 3.286574 3.849282 3.444958 2.175230 14 H 3.273210 2.185079 1.119259 2.182291 3.428973 15 C 3.517818 4.276065 3.846664 2.545746 2.981748 16 C 2.520551 2.903823 2.463423 1.535802 2.468090 17 C 1.535801 2.463424 2.903835 2.520551 2.858793 18 C 2.545745 3.846664 4.276065 3.517801 3.458569 19 O 3.522803 4.672824 4.672822 3.522790 3.534206 20 H 3.296859 3.306848 2.706772 2.184273 3.445125 21 H 2.184274 2.706786 3.306880 3.296872 3.878954 22 O 3.209219 4.630259 5.308839 4.657940 4.388996 23 O 4.657966 5.308843 4.630260 3.209230 3.650379 6 7 8 9 10 6 C 0.000000 7 H 3.248423 0.000000 8 H 2.730996 2.302207 0.000000 9 H 3.428974 2.928647 1.806916 0.000000 10 H 2.186683 4.173886 2.517551 2.544323 0.000000 11 H 3.354330 2.517556 4.173896 4.193043 4.814204 12 H 2.175230 3.294276 4.112044 4.897048 4.331692 13 H 1.093657 4.112023 3.294287 4.232143 2.469535 14 H 3.854710 1.806916 2.928640 2.307355 4.193053 15 C 3.458602 4.697797 5.227830 4.726106 4.363009 16 C 2.858801 3.445255 3.928749 3.291077 3.501385 17 C 2.468085 3.928753 3.445256 2.694067 2.191852 18 C 2.981727 5.227817 4.697796 4.130807 2.834551 19 O 3.534216 5.567843 5.567853 5.069426 4.059713 20 H 3.878954 3.721030 4.391924 3.385522 4.215339 21 H 3.445123 4.391953 3.721038 2.450871 2.527264 22 O 3.650331 6.227083 5.348259 4.838576 3.072705 23 O 4.389051 5.348268 6.227106 5.797166 5.542044 11 12 13 14 15 11 H 0.000000 12 H 2.469534 0.000000 13 H 4.331692 2.630748 0.000000 14 H 2.544320 4.232138 4.897049 0.000000 15 C 2.834543 3.485080 4.261160 4.130804 0.000000 16 C 2.191852 3.309748 3.876666 2.694072 1.511196 17 C 3.501384 3.876657 3.309743 3.291104 2.413000 18 C 4.362988 4.261120 3.485058 4.726126 2.285133 19 O 4.059691 4.078090 4.078108 5.069433 1.398060 20 H 2.527270 4.249014 4.926854 2.450861 2.152365 21 H 4.215353 4.926852 4.249007 3.385577 3.167853 22 O 5.542014 5.136516 3.841798 5.797191 3.403707 23 O 3.072705 3.841858 5.136586 4.838562 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.412999 1.511196 0.000000 19 O 2.399461 2.399461 1.398060 0.000000 20 H 1.121251 2.217793 3.167868 3.123868 0.000000 21 H 2.217793 1.121251 2.152365 3.123856 2.364267 22 O 3.624081 2.508180 1.219788 2.219753 4.332085 23 O 2.508179 3.624081 3.403707 2.219753 2.884410 21 22 23 21 H 0.000000 22 O 2.884422 0.000000 23 O 4.332063 4.418709 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): 1.3074502 0.8813367 0.6591025 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 473.1316884410 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\New folder\guessed ts_freeze_derivative3_IRC100.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.160170370082 A.U. after 2 cycles NFock= 1 Conv=0.81D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007477 -0.000000185 0.000013215 2 6 -0.000003050 -0.000000213 -0.000011926 3 6 -0.000003052 0.000000147 -0.000012041 4 6 0.000007517 0.000000217 0.000013105 5 6 0.000038742 0.000000024 0.000014953 6 6 0.000038681 0.000000136 0.000015007 7 1 0.000000672 0.000000031 -0.000002441 8 1 0.000000666 -0.000000027 -0.000002418 9 1 -0.000001942 -0.000000020 -0.000001141 10 1 0.000000660 -0.000000007 0.000001190 11 1 0.000000667 0.000000010 0.000001173 12 1 0.000005268 -0.000000014 0.000001427 13 1 0.000005259 0.000000034 0.000001436 14 1 -0.000001952 -0.000000001 -0.000001158 15 6 -0.000009026 0.000000425 0.000001393 16 6 -0.000000335 0.000000031 0.000024906 17 6 -0.000000318 -0.000000041 0.000024918 18 6 -0.000009061 -0.000000453 0.000001292 19 8 -0.000017912 -0.000000030 -0.000015417 20 1 0.000000234 -0.000000369 0.000001863 21 1 0.000000243 0.000000367 0.000001865 22 8 -0.000029747 0.000000746 -0.000035740 23 8 -0.000029693 -0.000000808 -0.000035461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038742 RMS 0.000012380 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001028002 Magnitude of analytic gradient = 0.0001028319 Magnitude of difference = 0.0000002461 Angle between gradients (degrees)= 0.1360 Pt 25 Step number 13 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 192 Maximum DWI gradient std dev = 0.175825209 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.156844 -1.289681 0.100542 2 6 0 2.449859 -0.763161 -0.541890 3 6 0 2.449860 0.763188 -0.541845 4 6 0 1.156838 1.289670 0.100604 5 6 0 1.049724 0.671925 1.466241 6 6 0 1.049731 -0.672004 1.466209 7 1 0 3.326404 1.151100 0.036065 8 1 0 3.326409 -1.151107 0.035989 9 1 0 2.533199 -1.153633 -1.587513 10 1 0 1.146980 -2.407108 0.138980 11 1 0 1.146967 2.407095 0.139097 12 1 0 0.985714 1.315313 2.348307 13 1 0 0.985726 -1.315435 2.348244 14 1 0 2.533211 1.153722 -1.587444 15 6 0 -1.364438 1.142574 -0.219324 16 6 0 -0.003548 0.774334 -0.763467 17 6 0 -0.003552 -0.774308 -0.763494 18 6 0 -1.364435 -1.142559 -0.219339 19 8 0 -2.121108 0.000005 0.057365 20 1 0 0.092061 1.182164 -1.803533 21 1 0 0.092036 -1.182103 -1.803575 22 8 0 -1.915945 -2.209349 -0.005615 23 8 0 -1.915955 2.209360 -0.005602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536825 0.000000 3 C 2.509746 1.526348 0.000000 4 C 2.579352 2.509745 1.536825 0.000000 5 C 2.392595 2.837682 2.449718 1.502680 0.000000 6 C 1.502679 2.449720 2.837678 2.392595 1.343929 7 H 3.266276 2.183290 1.119279 2.174945 2.730985 8 H 2.174945 1.119279 2.183290 3.266284 3.248440 9 H 2.182290 1.119259 2.185079 3.273200 3.854708 10 H 1.118131 2.205367 3.494538 3.696991 3.354330 11 H 3.696991 3.494538 2.205367 1.118131 2.186683 12 H 3.444957 3.849287 3.286571 2.254353 1.093657 13 H 2.254353 3.286574 3.849282 3.444958 2.175230 14 H 3.273210 2.185079 1.119259 2.182291 3.428973 15 C 3.517818 4.276065 3.846664 2.545746 2.981747 16 C 2.520551 2.903824 2.463423 1.535802 2.468090 17 C 1.535801 2.463425 2.903834 2.520551 2.858793 18 C 2.545745 3.846664 4.276065 3.517801 3.458569 19 O 3.522801 4.672823 4.672821 3.522788 3.534203 20 H 3.296860 3.306848 2.706772 2.184273 3.445125 21 H 2.184274 2.706787 3.306880 3.296872 3.878954 22 O 3.209219 4.630259 5.308839 4.657941 4.388997 23 O 4.657967 5.308844 4.630261 3.209231 3.650381 6 7 8 9 10 6 C 0.000000 7 H 3.248424 0.000000 8 H 2.730995 2.302207 0.000000 9 H 3.428974 2.928647 1.806916 0.000000 10 H 2.186683 4.173886 2.517551 2.544323 0.000000 11 H 3.354330 2.517556 4.173896 4.193043 4.814204 12 H 2.175230 3.294276 4.112043 4.897048 4.331692 13 H 1.093657 4.112023 3.294287 4.232143 2.469535 14 H 3.854710 1.806916 2.928640 2.307355 4.193052 15 C 3.458601 4.697796 5.227830 4.726106 4.363008 16 C 2.858801 3.445256 3.928749 3.291078 3.501385 17 C 2.468085 3.928753 3.445257 2.694068 2.191852 18 C 2.981726 5.227817 4.697796 4.130808 2.834551 19 O 3.534212 5.567842 5.567851 5.069426 4.059711 20 H 3.878954 3.721030 4.391925 3.385523 4.215339 21 H 3.445123 4.391953 3.721038 2.450871 2.527264 22 O 3.650332 6.227084 5.348260 4.838576 3.072706 23 O 4.389052 5.348269 6.227106 5.797167 5.542044 11 12 13 14 15 11 H 0.000000 12 H 2.469534 0.000000 13 H 4.331693 2.630748 0.000000 14 H 2.544320 4.232139 4.897049 0.000000 15 C 2.834542 3.485079 4.261160 4.130804 0.000000 16 C 2.191852 3.309748 3.876666 2.694071 1.511196 17 C 3.501384 3.876657 3.309743 3.291104 2.413000 18 C 4.362988 4.261120 3.485057 4.726126 2.285133 19 O 4.059689 4.078087 4.078103 5.069433 1.398060 20 H 2.527270 4.249014 4.926854 2.450861 2.152365 21 H 4.215353 4.926852 4.249007 3.385577 3.167853 22 O 5.542015 5.136517 3.841800 5.797191 3.403707 23 O 3.072707 3.841860 5.136587 4.838562 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.412999 1.511197 0.000000 19 O 2.399461 2.399461 1.398060 0.000000 20 H 1.121251 2.217793 3.167868 3.123869 0.000000 21 H 2.217793 1.121251 2.152365 3.123858 2.364267 22 O 3.624081 2.508180 1.219788 2.219753 4.332084 23 O 2.508179 3.624081 3.403707 2.219753 2.884409 21 22 23 21 H 0.000000 22 O 2.884421 0.000000 23 O 4.332062 4.418709 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): 1.3074501 0.8813367 0.6591026 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 473.1316940728 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\New folder\guessed ts_freeze_derivative3_IRC100.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.160170370215 A.U. after 5 cycles NFock= 4 Conv=0.40D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007490 -0.000000185 0.000013216 2 6 -0.000003055 -0.000000211 -0.000011938 3 6 -0.000003052 0.000000149 -0.000012039 4 6 0.000007526 0.000000217 0.000013096 5 6 0.000038724 0.000000025 0.000014951 6 6 0.000038712 0.000000137 0.000015010 7 1 0.000000669 0.000000027 -0.000002439 8 1 0.000000672 -0.000000030 -0.000002425 9 1 -0.000001949 -0.000000017 -0.000001146 10 1 0.000000661 -0.000000007 0.000001191 11 1 0.000000666 0.000000010 0.000001172 12 1 0.000005263 -0.000000014 0.000001425 13 1 0.000005260 0.000000034 0.000001437 14 1 -0.000001949 0.000000001 -0.000001154 15 6 -0.000009053 0.000000473 0.000001387 16 6 -0.000000321 0.000000035 0.000024923 17 6 -0.000000307 -0.000000050 0.000024948 18 6 -0.000009047 -0.000000506 0.000001329 19 8 -0.000018088 -0.000000026 -0.000015718 20 1 0.000000230 -0.000000371 0.000001861 21 1 0.000000238 0.000000366 0.000001865 22 8 -0.000029690 0.000000785 -0.000035631 23 8 -0.000029600 -0.000000843 -0.000035319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038724 RMS 0.000012375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001028298 Magnitude of analytic gradient = 0.0001027985 Magnitude of difference = 0.0000002562 Angle between gradients (degrees)= 0.1417 Pt 25 Step number 14 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 192 Maximum DWI gradient std dev = 0.175840833 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.156844 -1.289681 0.100542 2 6 0 2.449859 -0.763160 -0.541890 3 6 0 2.449860 0.763188 -0.541845 4 6 0 1.156838 1.289670 0.100604 5 6 0 1.049724 0.671925 1.466241 6 6 0 1.049731 -0.672004 1.466209 7 1 0 3.326404 1.151100 0.036066 8 1 0 3.326410 -1.151107 0.035988 9 1 0 2.533199 -1.153633 -1.587513 10 1 0 1.146980 -2.407108 0.138980 11 1 0 1.146967 2.407095 0.139097 12 1 0 0.985713 1.315313 2.348307 13 1 0 0.985727 -1.315435 2.348244 14 1 0 2.533212 1.153722 -1.587444 15 6 0 -1.364438 1.142574 -0.219324 16 6 0 -0.003548 0.774333 -0.763467 17 6 0 -0.003552 -0.774309 -0.763494 18 6 0 -1.364435 -1.142559 -0.219339 19 8 0 -2.121110 0.000005 0.057361 20 1 0 0.092061 1.182163 -1.803533 21 1 0 0.092036 -1.182104 -1.803575 22 8 0 -1.915944 -2.209349 -0.005613 23 8 0 -1.915954 2.209360 -0.005600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536825 0.000000 3 C 2.509746 1.526348 0.000000 4 C 2.579352 2.509745 1.536825 0.000000 5 C 2.392595 2.837682 2.449718 1.502680 0.000000 6 C 1.502679 2.449721 2.837678 2.392595 1.343929 7 H 3.266276 2.183290 1.119279 2.174945 2.730985 8 H 2.174945 1.119279 2.183290 3.266284 3.248441 9 H 2.182290 1.119259 2.185079 3.273200 3.854708 10 H 1.118131 2.205367 3.494538 3.696991 3.354330 11 H 3.696991 3.494538 2.205367 1.118131 2.186683 12 H 3.444957 3.849288 3.286571 2.254353 1.093657 13 H 2.254353 3.286574 3.849282 3.444958 2.175230 14 H 3.273210 2.185079 1.119259 2.182291 3.428973 15 C 3.517818 4.276065 3.846664 2.545746 2.981748 16 C 2.520551 2.903823 2.463423 1.535802 2.468090 17 C 1.535801 2.463424 2.903835 2.520551 2.858793 18 C 2.545745 3.846664 4.276065 3.517801 3.458569 19 O 3.522803 4.672824 4.672822 3.522790 3.534206 20 H 3.296859 3.306848 2.706772 2.184273 3.445125 21 H 2.184274 2.706786 3.306880 3.296872 3.878954 22 O 3.209219 4.630259 5.308839 4.657940 4.388996 23 O 4.657966 5.308843 4.630260 3.209230 3.650380 6 7 8 9 10 6 C 0.000000 7 H 3.248423 0.000000 8 H 2.730996 2.302207 0.000000 9 H 3.428974 2.928647 1.806916 0.000000 10 H 2.186683 4.173886 2.517551 2.544323 0.000000 11 H 3.354330 2.517556 4.173896 4.193043 4.814204 12 H 2.175230 3.294276 4.112044 4.897048 4.331692 13 H 1.093657 4.112022 3.294287 4.232143 2.469535 14 H 3.854710 1.806916 2.928640 2.307355 4.193053 15 C 3.458602 4.697797 5.227830 4.726106 4.363009 16 C 2.858801 3.445255 3.928749 3.291077 3.501385 17 C 2.468085 3.928753 3.445256 2.694067 2.191852 18 C 2.981727 5.227817 4.697796 4.130807 2.834551 19 O 3.534216 5.567843 5.567853 5.069426 4.059713 20 H 3.878954 3.721030 4.391924 3.385522 4.215339 21 H 3.445123 4.391953 3.721038 2.450871 2.527264 22 O 3.650331 6.227083 5.348259 4.838576 3.072705 23 O 4.389051 5.348268 6.227106 5.797166 5.542044 11 12 13 14 15 11 H 0.000000 12 H 2.469534 0.000000 13 H 4.331692 2.630748 0.000000 14 H 2.544320 4.232138 4.897049 0.000000 15 C 2.834543 3.485080 4.261160 4.130804 0.000000 16 C 2.191852 3.309748 3.876666 2.694072 1.511196 17 C 3.501384 3.876657 3.309743 3.291104 2.413000 18 C 4.362988 4.261120 3.485058 4.726126 2.285133 19 O 4.059691 4.078090 4.078107 5.069434 1.398060 20 H 2.527270 4.249014 4.926854 2.450861 2.152365 21 H 4.215353 4.926852 4.249007 3.385577 3.167853 22 O 5.542014 5.136516 3.841798 5.797191 3.403707 23 O 3.072705 3.841858 5.136586 4.838562 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.412999 1.511197 0.000000 19 O 2.399461 2.399461 1.398060 0.000000 20 H 1.121251 2.217793 3.167868 3.123868 0.000000 21 H 2.217793 1.121251 2.152365 3.123856 2.364267 22 O 3.624081 2.508180 1.219788 2.219753 4.332085 23 O 2.508179 3.624081 3.403707 2.219753 2.884410 21 22 23 21 H 0.000000 22 O 2.884421 0.000000 23 O 4.332063 4.418709 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): 1.3074502 0.8813367 0.6591025 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 473.1316886066 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\New folder\guessed ts_freeze_derivative3_IRC100.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.160170370087 A.U. after 5 cycles NFock= 4 Conv=0.39D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007483 -0.000000186 0.000013216 2 6 -0.000003051 -0.000000214 -0.000011932 3 6 -0.000003052 0.000000146 -0.000012037 4 6 0.000007517 0.000000218 0.000013101 5 6 0.000038732 0.000000023 0.000014951 6 6 0.000038693 0.000000136 0.000015009 7 1 0.000000672 0.000000031 -0.000002439 8 1 0.000000665 -0.000000028 -0.000002423 9 1 -0.000001945 -0.000000018 -0.000001139 10 1 0.000000661 -0.000000007 0.000001190 11 1 0.000000667 0.000000010 0.000001173 12 1 0.000005264 -0.000000013 0.000001427 13 1 0.000005259 0.000000034 0.000001434 14 1 -0.000001951 0.000000001 -0.000001158 15 6 -0.000009030 0.000000380 0.000001371 16 6 -0.000000337 0.000000025 0.000024910 17 6 -0.000000322 -0.000000038 0.000024925 18 6 -0.000009056 -0.000000416 0.000001289 19 8 -0.000017947 -0.000000029 -0.000015591 20 1 0.000000233 -0.000000370 0.000001862 21 1 0.000000242 0.000000367 0.000001864 22 8 -0.000029731 0.000000718 -0.000035650 23 8 -0.000029665 -0.000000770 -0.000035354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038732 RMS 0.000012374 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001028011 Magnitude of analytic gradient = 0.0001027853 Magnitude of difference = 0.0000001031 Angle between gradients (degrees)= 0.0568 Pt 25 Step number 15 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 192 Maximum DWI gradient std dev = 0.175829203 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.156844 -1.289681 0.100542 2 6 0 2.449859 -0.763160 -0.541890 3 6 0 2.449860 0.763188 -0.541845 4 6 0 1.156838 1.289670 0.100604 5 6 0 1.049725 0.671925 1.466241 6 6 0 1.049731 -0.672004 1.466209 7 1 0 3.326404 1.151100 0.036066 8 1 0 3.326410 -1.151107 0.035988 9 1 0 2.533199 -1.153633 -1.587513 10 1 0 1.146980 -2.407108 0.138980 11 1 0 1.146967 2.407095 0.139097 12 1 0 0.985714 1.315313 2.348307 13 1 0 0.985727 -1.315435 2.348244 14 1 0 2.533212 1.153722 -1.587444 15 6 0 -1.364438 1.142574 -0.219324 16 6 0 -0.003548 0.774333 -0.763467 17 6 0 -0.003552 -0.774309 -0.763494 18 6 0 -1.364435 -1.142559 -0.219339 19 8 0 -2.121110 0.000005 0.057361 20 1 0 0.092061 1.182163 -1.803533 21 1 0 0.092036 -1.182103 -1.803575 22 8 0 -1.915944 -2.209349 -0.005613 23 8 0 -1.915954 2.209360 -0.005600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536825 0.000000 3 C 2.509746 1.526348 0.000000 4 C 2.579352 2.509745 1.536825 0.000000 5 C 2.392595 2.837682 2.449718 1.502680 0.000000 6 C 1.502679 2.449721 2.837678 2.392595 1.343929 7 H 3.266276 2.183290 1.119279 2.174945 2.730985 8 H 2.174945 1.119279 2.183290 3.266284 3.248441 9 H 2.182290 1.119259 2.185079 3.273200 3.854708 10 H 1.118131 2.205367 3.494538 3.696991 3.354330 11 H 3.696991 3.494538 2.205367 1.118131 2.186683 12 H 3.444957 3.849288 3.286571 2.254353 1.093657 13 H 2.254353 3.286574 3.849282 3.444958 2.175230 14 H 3.273210 2.185079 1.119259 2.182291 3.428973 15 C 3.517818 4.276065 3.846664 2.545746 2.981748 16 C 2.520551 2.903823 2.463423 1.535802 2.468090 17 C 1.535801 2.463424 2.903835 2.520551 2.858793 18 C 2.545745 3.846664 4.276065 3.517801 3.458569 19 O 3.522803 4.672824 4.672822 3.522790 3.534206 20 H 3.296859 3.306848 2.706772 2.184273 3.445125 21 H 2.184274 2.706786 3.306880 3.296872 3.878954 22 O 3.209219 4.630259 5.308839 4.657940 4.388996 23 O 4.657966 5.308843 4.630260 3.209230 3.650380 6 7 8 9 10 6 C 0.000000 7 H 3.248423 0.000000 8 H 2.730996 2.302207 0.000000 9 H 3.428974 2.928647 1.806916 0.000000 10 H 2.186683 4.173886 2.517551 2.544323 0.000000 11 H 3.354330 2.517556 4.173896 4.193043 4.814204 12 H 2.175230 3.294276 4.112044 4.897048 4.331692 13 H 1.093657 4.112023 3.294287 4.232143 2.469535 14 H 3.854710 1.806916 2.928640 2.307355 4.193053 15 C 3.458602 4.697797 5.227830 4.726106 4.363009 16 C 2.858801 3.445255 3.928749 3.291077 3.501385 17 C 2.468085 3.928753 3.445256 2.694067 2.191852 18 C 2.981727 5.227817 4.697796 4.130807 2.834551 19 O 3.534216 5.567843 5.567853 5.069426 4.059712 20 H 3.878954 3.721030 4.391924 3.385522 4.215339 21 H 3.445123 4.391953 3.721038 2.450871 2.527264 22 O 3.650331 6.227083 5.348259 4.838576 3.072705 23 O 4.389051 5.348268 6.227106 5.797166 5.542044 11 12 13 14 15 11 H 0.000000 12 H 2.469534 0.000000 13 H 4.331692 2.630748 0.000000 14 H 2.544320 4.232138 4.897049 0.000000 15 C 2.834543 3.485080 4.261160 4.130804 0.000000 16 C 2.191852 3.309748 3.876666 2.694072 1.511196 17 C 3.501384 3.876657 3.309743 3.291104 2.413000 18 C 4.362988 4.261120 3.485058 4.726126 2.285133 19 O 4.059691 4.078090 4.078107 5.069433 1.398060 20 H 2.527270 4.249014 4.926854 2.450861 2.152365 21 H 4.215353 4.926852 4.249007 3.385577 3.167853 22 O 5.542014 5.136516 3.841799 5.797191 3.403707 23 O 3.072706 3.841858 5.136586 4.838562 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.412999 1.511196 0.000000 19 O 2.399461 2.399461 1.398060 0.000000 20 H 1.121251 2.217793 3.167868 3.123868 0.000000 21 H 2.217793 1.121251 2.152365 3.123857 2.364267 22 O 3.624081 2.508180 1.219788 2.219753 4.332085 23 O 2.508179 3.624081 3.403707 2.219753 2.884410 21 22 23 21 H 0.000000 22 O 2.884422 0.000000 23 O 4.332063 4.418709 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): 1.3074501 0.8813367 0.6591025 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 473.1316887507 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\New folder\guessed ts_freeze_derivative3_IRC100.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.160170370093 A.U. after 2 cycles NFock= 1 Conv=0.38D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007490 -0.000000185 0.000013212 2 6 -0.000003055 -0.000000211 -0.000011936 3 6 -0.000003051 0.000000149 -0.000012032 4 6 0.000007522 0.000000217 0.000013092 5 6 0.000038714 0.000000024 0.000014947 6 6 0.000038700 0.000000136 0.000015006 7 1 0.000000669 0.000000027 -0.000002436 8 1 0.000000669 -0.000000030 -0.000002426 9 1 -0.000001949 -0.000000016 -0.000001144 10 1 0.000000662 -0.000000007 0.000001191 11 1 0.000000666 0.000000010 0.000001172 12 1 0.000005261 -0.000000014 0.000001425 13 1 0.000005258 0.000000035 0.000001435 14 1 -0.000001947 0.000000003 -0.000001154 15 6 -0.000009039 0.000000426 0.000001401 16 6 -0.000000326 0.000000029 0.000024912 17 6 -0.000000311 -0.000000045 0.000024938 18 6 -0.000009033 -0.000000464 0.000001348 19 8 -0.000018036 -0.000000026 -0.000015684 20 1 0.000000230 -0.000000371 0.000001861 21 1 0.000000238 0.000000366 0.000001865 22 8 -0.000029714 0.000000752 -0.000035655 23 8 -0.000029619 -0.000000804 -0.000035337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038714 RMS 0.000012375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001027870 Magnitude of analytic gradient = 0.0001027908 Magnitude of difference = 0.0000001206 Angle between gradients (degrees)= 0.0672 Pt 25 Step number 16 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 192 Maximum DWI gradient std dev = 0.175831055 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.156844 -1.289681 0.100542 2 6 0 2.449859 -0.763160 -0.541891 3 6 0 2.449860 0.763188 -0.541845 4 6 0 1.156838 1.289670 0.100604 5 6 0 1.049724 0.671925 1.466241 6 6 0 1.049731 -0.672004 1.466209 7 1 0 3.326404 1.151100 0.036067 8 1 0 3.326410 -1.151107 0.035987 9 1 0 2.533198 -1.153632 -1.587514 10 1 0 1.146980 -2.407108 0.138980 11 1 0 1.146966 2.407095 0.139097 12 1 0 0.985713 1.315313 2.348307 13 1 0 0.985727 -1.315435 2.348244 14 1 0 2.533212 1.153723 -1.587444 15 6 0 -1.364438 1.142574 -0.219325 16 6 0 -0.003548 0.774333 -0.763467 17 6 0 -0.003552 -0.774309 -0.763493 18 6 0 -1.364435 -1.142559 -0.219339 19 8 0 -2.121110 0.000005 0.057359 20 1 0 0.092061 1.182163 -1.803533 21 1 0 0.092036 -1.182104 -1.803575 22 8 0 -1.915944 -2.209349 -0.005612 23 8 0 -1.915954 2.209360 -0.005599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536825 0.000000 3 C 2.509746 1.526348 0.000000 4 C 2.579352 2.509745 1.536825 0.000000 5 C 2.392595 2.837682 2.449718 1.502680 0.000000 6 C 1.502679 2.449721 2.837678 2.392595 1.343929 7 H 3.266276 2.183290 1.119279 2.174945 2.730985 8 H 2.174945 1.119279 2.183290 3.266284 3.248441 9 H 2.182290 1.119259 2.185079 3.273200 3.854708 10 H 1.118131 2.205367 3.494538 3.696991 3.354330 11 H 3.696991 3.494538 2.205367 1.118131 2.186683 12 H 3.444957 3.849288 3.286571 2.254353 1.093657 13 H 2.254353 3.286574 3.849282 3.444958 2.175230 14 H 3.273210 2.185079 1.119259 2.182291 3.428973 15 C 3.517818 4.276065 3.846664 2.545746 2.981748 16 C 2.520551 2.903823 2.463423 1.535802 2.468090 17 C 1.535801 2.463424 2.903835 2.520551 2.858793 18 C 2.545745 3.846664 4.276065 3.517801 3.458569 19 O 3.522803 4.672824 4.672822 3.522790 3.534207 20 H 3.296859 3.306847 2.706772 2.184273 3.445125 21 H 2.184273 2.706786 3.306880 3.296872 3.878954 22 O 3.209219 4.630258 5.308839 4.657940 4.388995 23 O 4.657966 5.308843 4.630260 3.209230 3.650379 6 7 8 9 10 6 C 0.000000 7 H 3.248423 0.000000 8 H 2.730996 2.302207 0.000000 9 H 3.428974 2.928648 1.806916 0.000000 10 H 2.186683 4.173886 2.517550 2.544323 0.000000 11 H 3.354330 2.517556 4.173896 4.193042 4.814204 12 H 2.175230 3.294276 4.112045 4.897049 4.331692 13 H 1.093657 4.112022 3.294288 4.232143 2.469535 14 H 3.854710 1.806916 2.928640 2.307355 4.193053 15 C 3.458602 4.697797 5.227830 4.726105 4.363009 16 C 2.858801 3.445255 3.928749 3.291076 3.501385 17 C 2.468085 3.928753 3.445256 2.694067 2.191852 18 C 2.981727 5.227817 4.697796 4.130807 2.834552 19 O 3.534217 5.567844 5.567854 5.069425 4.059713 20 H 3.878954 3.721030 4.391924 3.385521 4.215339 21 H 3.445123 4.391953 3.721038 2.450870 2.527264 22 O 3.650331 6.227083 5.348259 4.838576 3.072705 23 O 4.389051 5.348267 6.227106 5.797165 5.542044 11 12 13 14 15 11 H 0.000000 12 H 2.469534 0.000000 13 H 4.331692 2.630748 0.000000 14 H 2.544320 4.232138 4.897049 0.000000 15 C 2.834542 3.485080 4.261161 4.130805 0.000000 16 C 2.191852 3.309748 3.876666 2.694072 1.511196 17 C 3.501384 3.876657 3.309743 3.291105 2.413000 18 C 4.362988 4.261120 3.485058 4.726127 2.285133 19 O 4.059691 4.078091 4.078109 5.069434 1.398060 20 H 2.527270 4.249014 4.926854 2.450861 2.152365 21 H 4.215353 4.926852 4.249007 3.385578 3.167853 22 O 5.542014 5.136516 3.841798 5.797192 3.403707 23 O 3.072705 3.841857 5.136585 4.838562 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.412999 1.511196 0.000000 19 O 2.399461 2.399461 1.398060 0.000000 20 H 1.121251 2.217793 3.167868 3.123868 0.000000 21 H 2.217793 1.121251 2.152365 3.123856 2.364267 22 O 3.624081 2.508180 1.219788 2.219753 4.332085 23 O 2.508179 3.624081 3.403707 2.219753 2.884411 21 22 23 21 H 0.000000 22 O 2.884422 0.000000 23 O 4.332063 4.418709 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): 1.3074502 0.8813367 0.6591025 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 473.1316867503 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\New folder\guessed ts_freeze_derivative3_IRC100.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.160170370039 A.U. after 4 cycles NFock= 3 Conv=0.49D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007479 -0.000000185 0.000013213 2 6 -0.000003050 -0.000000214 -0.000011927 3 6 -0.000003052 0.000000147 -0.000012037 4 6 0.000007515 0.000000217 0.000013106 5 6 0.000038737 0.000000022 0.000014952 6 6 0.000038682 0.000000134 0.000015005 7 1 0.000000674 0.000000032 -0.000002441 8 1 0.000000664 -0.000000026 -0.000002420 9 1 -0.000001942 -0.000000019 -0.000001138 10 1 0.000000660 -0.000000007 0.000001190 11 1 0.000000667 0.000000010 0.000001173 12 1 0.000005267 -0.000000013 0.000001428 13 1 0.000005259 0.000000034 0.000001435 14 1 -0.000001953 -0.000000001 -0.000001160 15 6 -0.000009028 0.000000411 0.000001369 16 6 -0.000000335 0.000000029 0.000024909 17 6 -0.000000319 -0.000000041 0.000024922 18 6 -0.000009071 -0.000000442 0.000001265 19 8 -0.000017936 -0.000000030 -0.000015528 20 1 0.000000234 -0.000000369 0.000001862 21 1 0.000000243 0.000000367 0.000001865 22 8 -0.000029723 0.000000740 -0.000035662 23 8 -0.000029672 -0.000000796 -0.000035380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038737 RMS 0.000012374 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001027871 Magnitude of analytic gradient = 0.0001027834 Magnitude of difference = 0.0000001334 Angle between gradients (degrees)= 0.0744 Pt 25 Step number 17 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 192 Maximum DWI gradient std dev = 0.175825818 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.156844 -1.289681 0.100542 2 6 0 2.449859 -0.763160 -0.541890 3 6 0 2.449860 0.763188 -0.541845 4 6 0 1.156838 1.289670 0.100604 5 6 0 1.049725 0.671925 1.466241 6 6 0 1.049731 -0.672004 1.466209 7 1 0 3.326404 1.151100 0.036066 8 1 0 3.326410 -1.151107 0.035988 9 1 0 2.533199 -1.153633 -1.587513 10 1 0 1.146980 -2.407108 0.138980 11 1 0 1.146967 2.407095 0.139097 12 1 0 0.985714 1.315313 2.348307 13 1 0 0.985727 -1.315435 2.348244 14 1 0 2.533212 1.153722 -1.587444 15 6 0 -1.364438 1.142574 -0.219324 16 6 0 -0.003548 0.774333 -0.763467 17 6 0 -0.003552 -0.774309 -0.763494 18 6 0 -1.364435 -1.142559 -0.219339 19 8 0 -2.121110 0.000005 0.057361 20 1 0 0.092061 1.182163 -1.803533 21 1 0 0.092036 -1.182104 -1.803575 22 8 0 -1.915944 -2.209349 -0.005613 23 8 0 -1.915954 2.209360 -0.005600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536825 0.000000 3 C 2.509746 1.526348 0.000000 4 C 2.579352 2.509745 1.536825 0.000000 5 C 2.392595 2.837682 2.449718 1.502680 0.000000 6 C 1.502679 2.449721 2.837678 2.392595 1.343929 7 H 3.266276 2.183290 1.119279 2.174945 2.730985 8 H 2.174945 1.119279 2.183290 3.266284 3.248441 9 H 2.182290 1.119259 2.185079 3.273200 3.854708 10 H 1.118131 2.205367 3.494538 3.696991 3.354330 11 H 3.696991 3.494538 2.205367 1.118131 2.186683 12 H 3.444957 3.849288 3.286571 2.254353 1.093657 13 H 2.254353 3.286574 3.849282 3.444958 2.175230 14 H 3.273210 2.185079 1.119259 2.182291 3.428973 15 C 3.517818 4.276065 3.846664 2.545746 2.981748 16 C 2.520551 2.903823 2.463423 1.535802 2.468090 17 C 1.535801 2.463424 2.903835 2.520551 2.858793 18 C 2.545745 3.846664 4.276065 3.517801 3.458569 19 O 3.522803 4.672824 4.672822 3.522790 3.534206 20 H 3.296859 3.306848 2.706772 2.184273 3.445125 21 H 2.184274 2.706786 3.306880 3.296872 3.878954 22 O 3.209219 4.630259 5.308839 4.657940 4.388996 23 O 4.657966 5.308843 4.630260 3.209230 3.650380 6 7 8 9 10 6 C 0.000000 7 H 3.248423 0.000000 8 H 2.730996 2.302207 0.000000 9 H 3.428974 2.928647 1.806916 0.000000 10 H 2.186683 4.173886 2.517551 2.544323 0.000000 11 H 3.354330 2.517556 4.173896 4.193043 4.814204 12 H 2.175230 3.294276 4.112044 4.897048 4.331692 13 H 1.093657 4.112023 3.294287 4.232143 2.469535 14 H 3.854710 1.806916 2.928640 2.307355 4.193053 15 C 3.458602 4.697797 5.227830 4.726106 4.363009 16 C 2.858801 3.445255 3.928749 3.291077 3.501385 17 C 2.468085 3.928753 3.445256 2.694067 2.191852 18 C 2.981727 5.227817 4.697796 4.130807 2.834551 19 O 3.534216 5.567843 5.567853 5.069426 4.059712 20 H 3.878954 3.721030 4.391924 3.385522 4.215339 21 H 3.445123 4.391953 3.721038 2.450871 2.527264 22 O 3.650331 6.227083 5.348259 4.838576 3.072705 23 O 4.389051 5.348268 6.227106 5.797166 5.542044 11 12 13 14 15 11 H 0.000000 12 H 2.469534 0.000000 13 H 4.331692 2.630748 0.000000 14 H 2.544320 4.232138 4.897049 0.000000 15 C 2.834543 3.485080 4.261160 4.130804 0.000000 16 C 2.191852 3.309748 3.876666 2.694072 1.511196 17 C 3.501384 3.876657 3.309743 3.291104 2.413000 18 C 4.362988 4.261120 3.485058 4.726126 2.285133 19 O 4.059691 4.078090 4.078107 5.069433 1.398060 20 H 2.527270 4.249014 4.926854 2.450861 2.152365 21 H 4.215353 4.926852 4.249007 3.385577 3.167853 22 O 5.542014 5.136516 3.841799 5.797191 3.403707 23 O 3.072706 3.841858 5.136586 4.838562 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.412999 1.511196 0.000000 19 O 2.399461 2.399461 1.398060 0.000000 20 H 1.121251 2.217793 3.167868 3.123868 0.000000 21 H 2.217793 1.121251 2.152365 3.123857 2.364267 22 O 3.624081 2.508180 1.219788 2.219753 4.332085 23 O 2.508179 3.624081 3.403707 2.219753 2.884410 21 22 23 21 H 0.000000 22 O 2.884421 0.000000 23 O 4.332063 4.418709 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): 1.3074501 0.8813367 0.6591026 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 473.1316889293 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\New folder\guessed ts_freeze_derivative3_IRC100.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.160170370097 A.U. after 4 cycles NFock= 3 Conv=0.52D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007484 -0.000000185 0.000013210 2 6 -0.000003052 -0.000000212 -0.000011930 3 6 -0.000003052 0.000000149 -0.000012038 4 6 0.000007522 0.000000217 0.000013095 5 6 0.000038722 0.000000023 0.000014948 6 6 0.000038695 0.000000136 0.000015006 7 1 0.000000668 0.000000029 -0.000002441 8 1 0.000000670 -0.000000029 -0.000002421 9 1 -0.000001946 -0.000000019 -0.000001145 10 1 0.000000660 -0.000000007 0.000001190 11 1 0.000000667 0.000000010 0.000001172 12 1 0.000005263 -0.000000015 0.000001424 13 1 0.000005258 0.000000034 0.000001436 14 1 -0.000001950 -0.000000001 -0.000001154 15 6 -0.000009034 0.000000445 0.000001404 16 6 -0.000000325 0.000000033 0.000024918 17 6 -0.000000308 -0.000000044 0.000024936 18 6 -0.000009042 -0.000000474 0.000001327 19 8 -0.000018020 -0.000000028 -0.000015626 20 1 0.000000230 -0.000000369 0.000001862 21 1 0.000000239 0.000000367 0.000001865 22 8 -0.000029715 0.000000759 -0.000035669 23 8 -0.000029635 -0.000000821 -0.000035372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038722 RMS 0.000012376 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001027872 Magnitude of analytic gradient = 0.0001028035 Magnitude of difference = 0.0000000644 Angle between gradients (degrees)= 0.0347 Pt 25 Step number 18 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 192 Maximum DWI gradient std dev = 0.175830146 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.156844 -1.289681 0.100542 2 6 0 2.449859 -0.763160 -0.541890 3 6 0 2.449860 0.763188 -0.541845 4 6 0 1.156838 1.289670 0.100604 5 6 0 1.049724 0.671925 1.466241 6 6 0 1.049731 -0.672004 1.466209 7 1 0 3.326404 1.151100 0.036066 8 1 0 3.326410 -1.151107 0.035988 9 1 0 2.533199 -1.153633 -1.587513 10 1 0 1.146980 -2.407108 0.138980 11 1 0 1.146967 2.407095 0.139097 12 1 0 0.985713 1.315313 2.348307 13 1 0 0.985727 -1.315435 2.348244 14 1 0 2.533212 1.153722 -1.587444 15 6 0 -1.364438 1.142574 -0.219325 16 6 0 -0.003548 0.774333 -0.763467 17 6 0 -0.003552 -0.774309 -0.763494 18 6 0 -1.364435 -1.142559 -0.219339 19 8 0 -2.121110 0.000005 0.057361 20 1 0 0.092061 1.182163 -1.803533 21 1 0 0.092036 -1.182104 -1.803575 22 8 0 -1.915944 -2.209349 -0.005612 23 8 0 -1.915954 2.209360 -0.005600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536825 0.000000 3 C 2.509746 1.526348 0.000000 4 C 2.579352 2.509745 1.536825 0.000000 5 C 2.392595 2.837682 2.449718 1.502680 0.000000 6 C 1.502679 2.449721 2.837678 2.392595 1.343929 7 H 3.266276 2.183290 1.119279 2.174945 2.730985 8 H 2.174945 1.119279 2.183290 3.266284 3.248441 9 H 2.182290 1.119259 2.185079 3.273200 3.854708 10 H 1.118131 2.205367 3.494538 3.696991 3.354330 11 H 3.696991 3.494538 2.205367 1.118131 2.186683 12 H 3.444957 3.849288 3.286571 2.254353 1.093657 13 H 2.254353 3.286574 3.849282 3.444958 2.175230 14 H 3.273210 2.185079 1.119259 2.182291 3.428973 15 C 3.517818 4.276065 3.846664 2.545746 2.981748 16 C 2.520551 2.903823 2.463423 1.535802 2.468090 17 C 1.535801 2.463424 2.903835 2.520551 2.858793 18 C 2.545745 3.846664 4.276065 3.517801 3.458569 19 O 3.522803 4.672824 4.672822 3.522790 3.534206 20 H 3.296859 3.306848 2.706772 2.184273 3.445125 21 H 2.184274 2.706786 3.306880 3.296872 3.878954 22 O 3.209219 4.630259 5.308839 4.657940 4.388996 23 O 4.657966 5.308843 4.630260 3.209230 3.650379 6 7 8 9 10 6 C 0.000000 7 H 3.248423 0.000000 8 H 2.730996 2.302207 0.000000 9 H 3.428974 2.928647 1.806916 0.000000 10 H 2.186683 4.173886 2.517551 2.544323 0.000000 11 H 3.354330 2.517556 4.173896 4.193043 4.814204 12 H 2.175230 3.294276 4.112044 4.897049 4.331692 13 H 1.093657 4.112023 3.294287 4.232143 2.469535 14 H 3.854710 1.806916 2.928640 2.307355 4.193053 15 C 3.458602 4.697797 5.227830 4.726106 4.363009 16 C 2.858801 3.445255 3.928749 3.291077 3.501385 17 C 2.468085 3.928753 3.445256 2.694067 2.191852 18 C 2.981727 5.227817 4.697796 4.130807 2.834551 19 O 3.534216 5.567843 5.567853 5.069426 4.059713 20 H 3.878954 3.721030 4.391924 3.385522 4.215339 21 H 3.445123 4.391953 3.721038 2.450871 2.527264 22 O 3.650331 6.227083 5.348259 4.838576 3.072705 23 O 4.389051 5.348268 6.227106 5.797166 5.542044 11 12 13 14 15 11 H 0.000000 12 H 2.469534 0.000000 13 H 4.331692 2.630748 0.000000 14 H 2.544320 4.232138 4.897049 0.000000 15 C 2.834543 3.485080 4.261160 4.130804 0.000000 16 C 2.191852 3.309748 3.876666 2.694072 1.511196 17 C 3.501384 3.876657 3.309743 3.291104 2.413000 18 C 4.362988 4.261120 3.485058 4.726126 2.285133 19 O 4.059691 4.078090 4.078108 5.069433 1.398060 20 H 2.527270 4.249014 4.926854 2.450861 2.152365 21 H 4.215353 4.926852 4.249007 3.385577 3.167853 22 O 5.542014 5.136516 3.841798 5.797191 3.403707 23 O 3.072705 3.841858 5.136586 4.838562 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.412999 1.511196 0.000000 19 O 2.399461 2.399461 1.398060 0.000000 20 H 1.121251 2.217793 3.167868 3.123868 0.000000 21 H 2.217793 1.121251 2.152365 3.123856 2.364267 22 O 3.624081 2.508180 1.219788 2.219753 4.332085 23 O 2.508179 3.624081 3.403707 2.219753 2.884410 21 22 23 21 H 0.000000 22 O 2.884422 0.000000 23 O 4.332063 4.418709 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): 1.3074502 0.8813367 0.6591025 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 473.1316884413 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\New folder\guessed ts_freeze_derivative3_IRC100.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.160170370081 A.U. after 2 cycles NFock= 1 Conv=0.80D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007478 -0.000000185 0.000013217 2 6 -0.000003052 -0.000000212 -0.000011930 3 6 -0.000003050 0.000000148 -0.000012036 4 6 0.000007515 0.000000217 0.000013103 5 6 0.000038741 0.000000024 0.000014953 6 6 0.000038682 0.000000136 0.000015007 7 1 0.000000671 0.000000030 -0.000002439 8 1 0.000000667 -0.000000029 -0.000002421 9 1 -0.000001945 -0.000000018 -0.000001142 10 1 0.000000660 -0.000000007 0.000001191 11 1 0.000000666 0.000000010 0.000001172 12 1 0.000005269 -0.000000013 0.000001427 13 1 0.000005260 0.000000034 0.000001436 14 1 -0.000001950 0.000000000 -0.000001156 15 6 -0.000009026 0.000000426 0.000001389 16 6 -0.000000334 0.000000030 0.000024905 17 6 -0.000000319 -0.000000042 0.000024920 18 6 -0.000009061 -0.000000453 0.000001293 19 8 -0.000017911 -0.000000029 -0.000015417 20 1 0.000000234 -0.000000369 0.000001862 21 1 0.000000243 0.000000367 0.000001865 22 8 -0.000029747 0.000000746 -0.000035740 23 8 -0.000029692 -0.000000809 -0.000035458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038741 RMS 0.000012379 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001028004 Magnitude of analytic gradient = 0.0001028306 Magnitude of difference = 0.0000002445 Angle between gradients (degrees)= 0.1352 Pt 25 Step number 19 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 192 Maximum DWI gradient std dev = 0.175825244 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.156844 -1.289681 0.100542 2 6 0 2.449859 -0.763161 -0.541890 3 6 0 2.449860 0.763188 -0.541845 4 6 0 1.156838 1.289670 0.100604 5 6 0 1.049724 0.671925 1.466241 6 6 0 1.049731 -0.672004 1.466209 7 1 0 3.326404 1.151100 0.036066 8 1 0 3.326410 -1.151107 0.035988 9 1 0 2.533199 -1.153633 -1.587513 10 1 0 1.146980 -2.407108 0.138979 11 1 0 1.146967 2.407095 0.139097 12 1 0 0.985713 1.315313 2.348307 13 1 0 0.985726 -1.315435 2.348244 14 1 0 2.533212 1.153722 -1.587444 15 6 0 -1.364438 1.142574 -0.219324 16 6 0 -0.003548 0.774333 -0.763467 17 6 0 -0.003552 -0.774309 -0.763494 18 6 0 -1.364435 -1.142559 -0.219339 19 8 0 -2.121108 0.000005 0.057365 20 1 0 0.092061 1.182164 -1.803533 21 1 0 0.092036 -1.182103 -1.803575 22 8 0 -1.915945 -2.209349 -0.005614 23 8 0 -1.915955 2.209360 -0.005602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536825 0.000000 3 C 2.509746 1.526348 0.000000 4 C 2.579352 2.509745 1.536825 0.000000 5 C 2.392595 2.837682 2.449718 1.502680 0.000000 6 C 1.502679 2.449721 2.837678 2.392595 1.343929 7 H 3.266276 2.183290 1.119279 2.174945 2.730985 8 H 2.174945 1.119279 2.183290 3.266284 3.248440 9 H 2.182290 1.119259 2.185079 3.273200 3.854708 10 H 1.118131 2.205367 3.494538 3.696991 3.354330 11 H 3.696991 3.494538 2.205367 1.118131 2.186683 12 H 3.444957 3.849288 3.286571 2.254353 1.093657 13 H 2.254353 3.286574 3.849282 3.444958 2.175230 14 H 3.273210 2.185079 1.119259 2.182291 3.428973 15 C 3.517818 4.276065 3.846664 2.545746 2.981747 16 C 2.520551 2.903824 2.463423 1.535802 2.468090 17 C 1.535801 2.463424 2.903835 2.520551 2.858793 18 C 2.545745 3.846664 4.276065 3.517801 3.458569 19 O 3.522801 4.672823 4.672821 3.522788 3.534203 20 H 3.296860 3.306848 2.706772 2.184273 3.445125 21 H 2.184274 2.706786 3.306880 3.296873 3.878954 22 O 3.209219 4.630259 5.308839 4.657941 4.388997 23 O 4.657967 5.308844 4.630261 3.209231 3.650381 6 7 8 9 10 6 C 0.000000 7 H 3.248423 0.000000 8 H 2.730996 2.302207 0.000000 9 H 3.428974 2.928647 1.806916 0.000000 10 H 2.186683 4.173886 2.517551 2.544323 0.000000 11 H 3.354330 2.517556 4.173896 4.193043 4.814204 12 H 2.175230 3.294276 4.112044 4.897048 4.331692 13 H 1.093657 4.112023 3.294287 4.232143 2.469535 14 H 3.854710 1.806916 2.928640 2.307355 4.193053 15 C 3.458601 4.697796 5.227830 4.726106 4.363008 16 C 2.858801 3.445256 3.928749 3.291077 3.501385 17 C 2.468085 3.928753 3.445257 2.694068 2.191852 18 C 2.981726 5.227817 4.697796 4.130808 2.834551 19 O 3.534213 5.567842 5.567851 5.069426 4.059711 20 H 3.878954 3.721030 4.391925 3.385523 4.215339 21 H 3.445123 4.391953 3.721038 2.450871 2.527264 22 O 3.650332 6.227084 5.348260 4.838576 3.072706 23 O 4.389052 5.348269 6.227107 5.797166 5.542044 11 12 13 14 15 11 H 0.000000 12 H 2.469534 0.000000 13 H 4.331693 2.630748 0.000000 14 H 2.544320 4.232138 4.897049 0.000000 15 C 2.834542 3.485079 4.261160 4.130805 0.000000 16 C 2.191852 3.309748 3.876666 2.694072 1.511196 17 C 3.501384 3.876657 3.309743 3.291104 2.413000 18 C 4.362988 4.261119 3.485057 4.726126 2.285133 19 O 4.059689 4.078087 4.078104 5.069433 1.398060 20 H 2.527270 4.249014 4.926854 2.450861 2.152365 21 H 4.215353 4.926852 4.249007 3.385577 3.167853 22 O 5.542015 5.136517 3.841800 5.797191 3.403707 23 O 3.072707 3.841860 5.136587 4.838562 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.412999 1.511197 0.000000 19 O 2.399461 2.399461 1.398060 0.000000 20 H 1.121251 2.217793 3.167868 3.123869 0.000000 21 H 2.217793 1.121251 2.152365 3.123858 2.364267 22 O 3.624081 2.508180 1.219788 2.219753 4.332084 23 O 2.508179 3.624081 3.403707 2.219753 2.884409 21 22 23 21 H 0.000000 22 O 2.884421 0.000000 23 O 4.332062 4.418709 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): 1.3074501 0.8813367 0.6591026 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 473.1316940305 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\New folder\guessed ts_freeze_derivative3_IRC100.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.160170370211 A.U. after 5 cycles NFock= 4 Conv=0.41D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007491 -0.000000186 0.000013214 2 6 -0.000003054 -0.000000212 -0.000011937 3 6 -0.000003053 0.000000148 -0.000012039 4 6 0.000007526 0.000000217 0.000013097 5 6 0.000038725 0.000000024 0.000014951 6 6 0.000038711 0.000000136 0.000015010 7 1 0.000000670 0.000000029 -0.000002440 8 1 0.000000670 -0.000000028 -0.000002424 9 1 -0.000001947 -0.000000018 -0.000001144 10 1 0.000000661 -0.000000007 0.000001191 11 1 0.000000667 0.000000010 0.000001172 12 1 0.000005263 -0.000000014 0.000001425 13 1 0.000005259 0.000000034 0.000001437 14 1 -0.000001951 0.000000001 -0.000001156 15 6 -0.000009051 0.000000473 0.000001390 16 6 -0.000000322 0.000000036 0.000024924 17 6 -0.000000306 -0.000000049 0.000024946 18 6 -0.000009048 -0.000000505 0.000001327 19 8 -0.000018088 -0.000000027 -0.000015717 20 1 0.000000230 -0.000000371 0.000001861 21 1 0.000000238 0.000000366 0.000001865 22 8 -0.000029690 0.000000785 -0.000035629 23 8 -0.000029600 -0.000000842 -0.000035322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038725 RMS 0.000012375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001028290 Magnitude of analytic gradient = 0.0001027982 Magnitude of difference = 0.0000002535 Angle between gradients (degrees)= 0.1402 Pt 25 Step number 20 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 192 Maximum DWI gradient std dev = 0.175840799 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met Maximum number of corrector steps exceded. Error termination via Lnk1e in C:\G09W\l123.exe at Mon Oct 19 13:41:55 2015. Job cpu time: 0 days 0 hours 3 minutes 11.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1