Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8092. 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 25-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=120,recorrect=never,calcall) am1 geom=connectivity ge nchk ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=120,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,135=40,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=120,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=120,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.84632 -0.69896 1.43592 C 1.30368 -1.35732 0.29663 C 1.30333 1.35724 0.2972 C 0.84611 0.69829 1.43621 H 0.34943 -1.25497 2.24545 H 0.349 1.25383 2.24593 C -0.27734 -0.70421 -1.02617 H 0.14213 -1.3489 -1.80265 C -0.27733 0.70426 -1.02612 H 0.14218 1.34899 -1.80253 H 1.15296 2.44424 0.19217 H 1.15372 -2.44433 0.19113 C 2.40175 -0.7612 -0.51613 H 2.35229 -1.14368 -1.57022 H 3.37645 -1.1294 -0.0889 O -2.15493 0. 0.21854 C -1.46701 -1.13961 -0.24323 O -1.94951 -2.21957 0.05788 C -1.46704 1.13963 -0.24325 O -1.94958 2.21958 0.05783 C 2.40171 0.76177 -0.5156 H 2.35258 1.14506 -1.56943 H 3.37624 1.12971 -0.08776 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 120 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846315 -0.698962 1.435922 2 6 0 1.303685 -1.357315 0.296631 3 6 0 1.303327 1.357237 0.297203 4 6 0 0.846113 0.698288 1.436211 5 1 0 0.349426 -1.254970 2.245452 6 1 0 0.349004 1.253830 2.245928 7 6 0 -0.277337 -0.704211 -1.026171 8 1 0 0.142126 -1.348904 -1.802648 9 6 0 -0.277330 0.704258 -1.026122 10 1 0 0.142178 1.348985 -1.802531 11 1 0 1.152962 2.444241 0.192170 12 1 0 1.153721 -2.444326 0.191132 13 6 0 2.401751 -0.761196 -0.516130 14 1 0 2.352293 -1.143677 -1.570223 15 1 0 3.376446 -1.129399 -0.088895 16 8 0 -2.154925 0.000002 0.218543 17 6 0 -1.467012 -1.139605 -0.243227 18 8 0 -1.949506 -2.219566 0.057878 19 6 0 -1.467037 1.139628 -0.243247 20 8 0 -1.949580 2.219576 0.057829 21 6 0 2.401713 0.761770 -0.515602 22 1 0 2.352585 1.145060 -1.569432 23 1 0 3.376241 1.129713 -0.087760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393054 0.000000 3 C 2.394472 2.714553 0.000000 4 C 1.397250 2.394477 1.393053 0.000000 5 H 1.100628 2.172323 3.395472 2.171816 0.000000 6 H 2.171825 3.395476 2.172315 1.100630 2.508800 7 C 2.706385 2.162401 2.915370 3.048354 3.376341 8 H 3.377372 2.399220 3.616762 3.895741 4.054492 9 C 3.048485 2.915367 2.162416 2.706518 3.864530 10 H 3.895828 3.616578 2.399420 3.377629 4.817645 11 H 3.394212 3.805976 1.102369 2.165674 4.306483 12 H 2.165709 1.102367 3.805985 3.394240 2.506329 13 C 2.496749 1.490532 2.521072 2.891667 3.475943 14 H 3.391555 2.151828 3.292748 3.834066 4.310828 15 H 2.985281 2.120593 3.260407 3.474043 3.824630 16 O 3.313307 3.716234 3.715882 3.313087 3.457613 17 C 2.892264 2.831184 3.768430 3.398368 3.083225 18 O 3.468120 3.373979 4.840633 4.269562 3.316778 19 C 3.398768 3.768699 2.830964 2.892408 3.902212 20 O 4.270133 4.840961 3.373771 3.468451 4.705698 21 C 2.891616 2.521093 1.490532 2.496697 3.987799 22 H 3.834243 3.293063 2.151811 3.391600 4.932153 23 H 3.473641 3.260146 2.120598 2.984989 4.504686 6 7 8 9 10 6 H 0.000000 7 C 3.864306 0.000000 8 H 4.817467 1.092930 0.000000 9 C 3.376482 1.408469 2.234818 0.000000 10 H 4.054856 2.234802 2.697890 1.092919 0.000000 11 H 2.506262 3.666450 4.403298 2.560763 2.490000 12 H 4.306520 2.560811 2.489665 3.666497 4.403081 13 C 3.987864 2.727801 2.665790 3.095984 3.348636 14 H 4.931959 2.721043 2.231811 3.259728 3.339452 15 H 4.505173 3.795971 3.666873 4.194135 4.420342 16 O 3.457172 2.360205 3.343831 2.360198 3.343827 17 C 3.901582 1.489261 2.250539 2.329828 3.348732 18 O 4.704806 2.503521 2.931644 3.538358 4.535507 19 C 3.083349 2.329828 3.348721 1.489243 2.250505 20 O 3.317218 3.538358 4.535489 2.503509 2.931607 21 C 3.475886 3.096302 3.349204 2.727857 2.665803 22 H 4.310817 3.260586 3.340715 2.721386 2.231999 23 H 3.824352 4.194343 4.420846 3.796065 3.667107 11 12 13 14 15 11 H 0.000000 12 H 4.888567 0.000000 13 C 3.512262 2.211499 0.000000 14 H 4.173437 2.496124 1.122431 0.000000 15 H 4.218267 2.597683 1.126114 1.800951 0.000000 16 O 4.113043 4.113713 4.677870 4.982239 5.653860 17 C 4.460694 2.959595 3.896793 4.043269 4.845927 18 O 5.603074 3.114208 4.624907 4.723741 5.438361 19 C 2.959054 4.461142 4.319157 4.643451 5.350854 20 O 3.113566 5.603591 5.305517 5.698082 6.293148 21 C 2.211566 3.512266 1.522966 2.178393 2.169955 22 H 2.496038 4.173795 2.178457 2.288738 2.900594 23 H 2.597943 4.217953 2.169946 2.900770 2.259112 16 17 18 19 20 16 O 0.000000 17 C 1.408957 0.000000 18 O 2.234836 1.220566 0.000000 19 C 1.408967 2.279233 3.406999 0.000000 20 O 2.234838 3.406993 4.439142 1.220566 0.000000 21 C 4.677842 4.319311 5.305691 3.896688 4.624691 22 H 4.982536 4.644119 5.698846 4.043305 4.723472 23 H 5.653659 5.350801 6.293049 4.845783 5.438140 21 22 23 21 C 0.000000 22 H 1.122445 0.000000 23 H 1.126115 1.800960 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): 1.2577921 0.8580673 0.6509361 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 468.6195524070 Hartrees. Integral buffers will 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) = -0.515047942538E-01 A.U. after 15 cycles NFock= 14 Conv=0.94D-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 -1.45886 -1.44115 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19319 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55236 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45831 -0.45297 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 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 0.12818 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 4.150338 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083422 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083434 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150365 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847289 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847289 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.206882 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.826734 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206894 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.826737 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861268 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861276 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.140036 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 H 0.000000 0.000000 0.900618 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.258665 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.678889 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.265259 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678887 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.265262 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.140033 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.909899 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900620 Mulliken charges: 1 1 C -0.150338 2 C -0.083422 3 C -0.083434 4 C -0.150365 5 H 0.152711 6 H 0.152711 7 C -0.206882 8 H 0.173266 9 C -0.206894 10 H 0.173263 11 H 0.138732 12 H 0.138724 13 C -0.140036 14 H 0.090097 15 H 0.099382 16 O -0.258665 17 C 0.321111 18 O -0.265259 19 C 0.321113 20 O -0.265262 21 C -0.140033 22 H 0.090101 23 H 0.099380 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002374 2 C 0.055302 3 C 0.055298 4 C 0.002345 7 C -0.033616 9 C -0.033631 13 C 0.049443 16 O -0.258665 17 C 0.321111 18 O -0.265259 19 C 0.321113 20 O -0.265262 21 C 0.049447 APT charges: 1 1 C -0.150338 2 C -0.083422 3 C -0.083434 4 C -0.150365 5 H 0.152711 6 H 0.152711 7 C -0.206882 8 H 0.173266 9 C -0.206894 10 H 0.173263 11 H 0.138732 12 H 0.138724 13 C -0.140036 14 H 0.090097 15 H 0.099382 16 O -0.258665 17 C 0.321111 18 O -0.265259 19 C 0.321113 20 O -0.265262 21 C -0.140033 22 H 0.090101 23 H 0.099380 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002374 2 C 0.055302 3 C 0.055298 4 C 0.002345 7 C -0.033616 9 C -0.033631 13 C 0.049443 16 O -0.258665 17 C 0.321111 18 O -0.265259 19 C 0.321113 20 O -0.265262 21 C 0.049447 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8570 Y= -0.0001 Z= -1.9278 Tot= 6.1661 N-N= 4.686195524070D+02 E-N=-8.394426428688D+02 KE=-4.711699242249D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.325 -0.006 116.031 0.816 0.000 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 0.000006912 0.000003149 -0.000002747 2 6 -0.000004087 0.000011275 0.000005287 3 6 -0.000001330 -0.000005859 0.000007117 4 6 -0.000001790 -0.000004736 -0.000002140 5 1 -0.000003656 -0.000000077 -0.000000117 6 1 -0.000002649 -0.000002364 0.000000738 7 6 -0.000018687 -0.000020224 0.000005282 8 1 0.000000683 0.000000571 -0.000000982 9 6 -0.000018727 0.000012045 0.000007934 10 1 0.000010115 0.000003700 -0.000001894 11 1 0.000007914 -0.000003167 -0.000002228 12 1 0.000001518 0.000001940 0.000003570 13 6 -0.000002239 0.000000838 -0.000006174 14 1 0.000003961 -0.000002038 -0.000000922 15 1 -0.000000440 -0.000000375 0.000000427 16 8 0.000001502 0.000002006 -0.000005135 17 6 0.000016499 0.000008861 -0.000006776 18 8 -0.000000048 -0.000001488 0.000000148 19 6 0.000010183 -0.000010898 0.000003757 20 8 -0.000000310 0.000001927 -0.000000018 21 6 -0.000009427 0.000011437 -0.000011770 22 1 0.000005665 -0.000008944 0.000006201 23 1 -0.000001562 0.000002420 0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020224 RMS 0.000006807 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2589 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.927218 -0.694200 1.427601 2 6 0 1.373101 -1.353363 0.271928 3 6 0 1.372746 1.353294 0.272498 4 6 0 0.927017 0.693531 1.427887 5 1 0 0.442829 -1.257675 2.239519 6 1 0 0.442410 1.256543 2.239999 7 6 0 -0.183240 -0.710610 -1.025333 8 1 0 0.209198 -1.342676 -1.827754 9 6 0 -0.183235 0.710663 -1.025280 10 1 0 0.209255 1.342766 -1.827631 11 1 0 1.231749 2.442983 0.179308 12 1 0 1.232504 -2.443061 0.178269 13 6 0 2.484338 -0.761257 -0.527562 14 1 0 2.438522 -1.143032 -1.582303 15 1 0 3.456071 -1.130696 -0.095974 16 8 0 -2.072103 0.000005 0.205724 17 6 0 -1.383807 -1.139610 -0.254909 18 8 0 -1.867778 -2.219316 0.046321 19 6 0 -1.383834 1.139639 -0.254930 20 8 0 -1.867852 2.219332 0.046271 21 6 0 2.484300 0.761837 -0.527034 22 1 0 2.438812 1.144423 -1.581511 23 1 0 3.455864 1.131013 -0.094839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403170 0.000000 3 C 2.392695 2.706656 0.000000 4 C 1.387731 2.392699 1.403169 0.000000 5 H 1.100613 2.178527 3.398687 2.168038 0.000000 6 H 2.168047 3.398690 2.178519 1.100614 2.514218 7 C 2.692633 2.125609 2.892258 3.036869 3.369051 8 H 3.396087 2.400718 3.610146 3.906482 4.074864 9 C 3.037000 2.892254 2.125624 2.692764 3.863318 10 H 3.906563 3.609958 2.400909 3.396334 4.833070 11 H 3.390116 3.800105 1.102718 2.170804 4.308332 12 H 2.170840 1.102716 3.800113 3.390144 2.505490 13 C 2.500357 1.491517 2.519336 2.892307 3.474325 14 H 3.397795 2.148845 3.287523 3.836516 4.313034 15 H 2.984444 2.126898 3.262854 3.470745 3.814483 16 O 3.312224 3.702083 3.701734 3.312006 3.470297 17 C 2.893107 2.814923 3.753840 3.395897 3.093980 18 O 3.470723 3.362153 4.828633 4.266648 3.327729 19 C 3.396297 3.754108 2.814704 2.893253 3.912299 20 O 4.267219 4.828959 3.361946 3.471055 4.715841 21 C 2.892256 2.519360 1.491517 2.500302 3.987462 22 H 3.836692 3.287843 2.148830 3.397838 4.935007 23 H 3.470343 3.262598 2.126905 2.984150 4.498160 6 7 8 9 10 6 H 0.000000 7 C 3.863097 0.000000 8 H 4.832902 1.094255 0.000000 9 C 3.369193 1.421273 2.239234 0.000000 10 H 4.075219 2.239216 2.685442 1.094244 0.000000 11 H 2.505422 3.660396 4.405124 2.540501 2.506746 12 H 4.308370 2.540546 2.506418 3.660440 4.404902 13 C 3.987528 2.714096 2.684177 3.087105 3.360520 14 H 4.934817 2.714929 2.251663 3.258844 3.347985 15 H 4.498648 3.779519 3.685943 4.183152 4.433787 16 O 3.469861 2.363954 3.337987 2.363944 3.337984 17 C 3.911673 1.489615 2.247830 2.336312 3.342678 18 O 4.714954 2.502460 2.931635 3.545531 4.529260 19 C 3.094108 2.336315 3.342665 1.489596 2.247795 20 O 3.328170 3.545534 4.529239 2.502447 2.931596 21 C 3.474265 3.087422 3.361091 2.714150 2.684187 22 H 4.313018 3.259700 3.349250 2.715266 2.251852 23 H 3.814201 4.183357 4.434294 3.779610 3.686173 11 12 13 14 15 11 H 0.000000 12 H 4.886044 0.000000 13 C 3.512235 2.212183 0.000000 14 H 4.173617 2.498834 1.122644 0.000000 15 H 4.218361 2.596490 1.125619 1.801314 0.000000 16 O 4.109048 4.109714 4.677434 4.984908 5.650683 17 C 4.456978 2.954947 3.896157 4.046255 4.842495 18 O 5.600160 3.111145 4.625602 4.728110 5.435873 19 C 2.954410 4.457423 4.318621 4.645741 5.348305 20 O 3.110506 5.600673 5.306106 5.701106 6.291827 21 C 2.212251 3.512238 1.523094 2.178122 2.170676 22 H 2.498748 4.173973 2.178186 2.287455 2.901345 23 H 2.596749 4.218048 2.170667 2.901520 2.261710 16 17 18 19 20 16 O 0.000000 17 C 1.408779 0.000000 18 O 2.234400 1.220956 0.000000 19 C 1.408788 2.279249 3.406983 0.000000 20 O 2.234403 3.406978 4.438648 1.220956 0.000000 21 C 4.677406 4.318774 5.306279 3.896053 4.625387 22 H 4.985204 4.646407 5.701868 4.046290 4.727839 23 H 5.650481 5.348249 6.291725 4.842352 5.435651 21 22 23 21 C 0.000000 22 H 1.122659 0.000000 23 H 1.125620 1.801323 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): 1.2598775 0.8601874 0.6520339 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 468.8191105532 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.154856 0.000006 -0.021655 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) = -0.523834944193E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.64D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.18D-04 Max=6.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.21D-04 Max=1.85D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.98D-05 Max=4.29D-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 -0.000787034 0.002687912 0.002106988 2 6 -0.007516816 0.002193764 -0.008279266 3 6 -0.007511959 -0.002186856 -0.008279331 4 6 -0.000794862 -0.002690222 0.002105962 5 1 0.000635675 -0.000103048 0.000219680 6 1 0.000636857 0.000100773 0.000220627 7 6 0.007514346 -0.004736544 0.006891332 8 1 -0.000908954 0.000588589 -0.000372562 9 6 0.007513438 0.004727704 0.006896360 10 1 -0.000899215 -0.000584055 -0.000373325 11 1 -0.000073597 -0.000098904 -0.000015052 12 1 -0.000080153 0.000097700 -0.000009302 13 6 0.000406370 -0.000067309 0.000059309 14 1 0.000195751 0.000033781 -0.000017024 15 1 -0.000121418 -0.000052993 0.000183780 16 8 0.000616467 0.000001825 -0.001086592 17 6 0.000513288 -0.000059953 -0.000097772 18 8 -0.000158895 0.000265650 -0.000147078 19 6 0.000506121 0.000057585 -0.000087502 20 8 -0.000159217 -0.000265277 -0.000147234 21 6 0.000399041 0.000079643 0.000054043 22 1 0.000197397 -0.000044679 -0.000009835 23 1 -0.000122627 0.000054914 0.000183796 ------------------------------------------------------------------- Cartesian Forces: Max 0.008279331 RMS 0.002806272 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 = 0.000007704 at pt 45 Maximum DWI gradient std dev = 0.027934410 at pt 38 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 0.25885 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.925997 -0.689635 1.430859 2 6 0 1.360642 -1.349620 0.258419 3 6 0 1.360295 1.349560 0.258990 4 6 0 0.925788 0.688967 1.431141 5 1 0 0.454805 -1.260548 2.245021 6 1 0 0.454391 1.259403 2.245518 7 6 0 -0.171090 -0.717660 -1.013475 8 1 0 0.193886 -1.335598 -1.840610 9 6 0 -0.171083 0.717706 -1.013414 10 1 0 0.194034 1.335705 -1.840434 11 1 0 1.230302 2.442031 0.178958 12 1 0 1.230991 -2.442102 0.177963 13 6 0 2.485031 -0.761331 -0.527473 14 1 0 2.442392 -1.142299 -1.582865 15 1 0 3.453997 -1.131925 -0.092200 16 8 0 -2.071347 0.000005 0.204402 17 6 0 -1.382892 -1.139603 -0.255171 18 8 0 -1.868023 -2.219063 0.046180 19 6 0 -1.382922 1.139627 -0.255180 20 8 0 -1.868098 2.219080 0.046132 21 6 0 2.484985 0.761914 -0.526948 22 1 0 2.442683 1.143615 -1.582087 23 1 0 3.453774 1.132268 -0.091075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413899 0.000000 3 C 2.391695 2.699180 0.000000 4 C 1.378602 2.391696 1.413901 0.000000 5 H 1.100375 2.185191 3.402484 2.164448 0.000000 6 H 2.164447 3.402478 2.185197 1.100374 2.519952 7 C 2.679395 2.088850 2.870140 3.026200 3.362182 8 H 3.414054 2.401549 3.602624 3.916490 4.094642 9 C 3.026328 2.870118 2.088868 2.679514 3.862981 10 H 3.916520 3.602379 2.401653 3.414225 4.847626 11 H 3.386324 3.794723 1.103085 2.175758 4.310349 12 H 2.175754 1.103086 3.794731 3.386324 2.504248 13 C 2.504154 1.492636 2.517819 2.893228 3.472428 14 H 3.403952 2.145575 3.282183 3.838991 4.314765 15 H 2.984310 2.133649 3.265683 3.468148 3.804510 16 O 3.311174 3.688218 3.687879 3.310948 3.483470 17 C 2.894156 2.799082 3.739701 3.393717 3.105272 18 O 3.473188 3.350411 4.816886 4.263817 3.339039 19 C 3.394118 3.739958 2.798872 2.894291 3.922893 20 O 4.264394 4.817203 3.350208 3.473513 4.726394 21 C 2.893172 2.517842 1.492633 2.504102 3.986954 22 H 3.839138 3.282453 2.145586 3.404000 4.937450 23 H 3.467747 3.265443 2.133639 2.984019 4.491852 6 7 8 9 10 6 H 0.000000 7 C 3.862777 0.000000 8 H 4.847508 1.095083 0.000000 9 C 3.362334 1.435366 2.243549 0.000000 10 H 4.094950 2.243543 2.671303 1.095078 0.000000 11 H 2.504260 3.656425 4.407186 2.521691 2.525025 12 H 4.310340 2.521717 2.524792 3.656443 4.406930 13 C 3.987022 2.700571 2.702491 3.078738 3.371957 14 H 4.937291 2.708286 2.271471 3.257936 3.355885 15 H 4.492328 3.763193 3.704962 4.172645 4.446670 16 O 3.483044 2.368384 3.331244 2.368369 3.331276 17 C 3.922280 1.490478 2.244607 2.343717 3.335701 18 O 4.725508 2.501332 2.931204 3.553443 4.521921 19 C 3.105409 2.343729 3.335664 1.490467 2.244608 20 O 3.339496 3.553454 4.521869 2.501323 2.931188 21 C 3.472374 3.079055 3.372595 2.700611 2.702394 22 H 4.314774 3.258753 3.357145 2.708609 2.271578 23 H 3.804225 4.172852 4.447258 3.763264 3.705070 11 12 13 14 15 11 H 0.000000 12 H 4.884133 0.000000 13 C 3.512110 2.212520 0.000000 14 H 4.173799 2.501499 1.122857 0.000000 15 H 4.217997 2.594476 1.125032 1.801536 0.000000 16 O 4.106705 4.107313 4.677163 4.987286 5.647890 17 C 4.454812 2.952371 3.895904 4.049146 4.839640 18 O 5.598486 3.109823 4.626353 4.732113 5.433683 19 C 2.951893 4.455215 4.318431 4.647899 5.346241 20 O 3.109249 5.598959 5.306750 5.703755 6.290712 21 C 2.212538 3.512138 1.523245 2.177797 2.171316 22 H 2.501405 4.174127 2.177802 2.285914 2.901826 23 H 2.594653 4.217732 2.171319 2.902066 2.264193 16 17 18 19 20 16 O 0.000000 17 C 1.408503 0.000000 18 O 2.233973 1.221229 0.000000 19 C 1.408504 2.279230 3.406896 0.000000 20 O 2.233977 3.406898 4.438143 1.221229 0.000000 21 C 4.677129 4.318576 5.306918 3.895797 4.626130 22 H 4.987570 4.648528 5.704476 4.049192 4.731866 23 H 5.647680 5.346182 6.290611 4.839485 5.433443 21 22 23 21 C 0.000000 22 H 1.122854 0.000000 23 H 1.125033 1.801540 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): 1.2617268 0.8621741 0.6530450 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 468.9987205380 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= -0.000057 0.000000 -0.000071 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) = -0.550973104392E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-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 -0.001431717 0.004611363 0.003675978 2 6 -0.015495481 0.004703085 -0.016336630 3 6 -0.015488920 -0.004698497 -0.016339074 4 6 -0.001432627 -0.004611175 0.003672882 5 1 0.001302337 -0.000266859 0.000509405 6 1 0.001302493 0.000267096 0.000509726 7 6 0.015147421 -0.008512495 0.014265766 8 1 -0.001645868 0.000964790 -0.000958475 9 6 0.015145908 0.008509104 0.014274757 10 1 -0.001643289 -0.000962830 -0.000958517 11 1 -0.000161340 -0.000181603 -0.000039357 12 1 -0.000162520 0.000181870 -0.000039118 13 6 0.000771393 -0.000096087 0.000086107 14 1 0.000417430 0.000083790 -0.000052207 15 1 -0.000250734 -0.000133479 0.000406426 16 8 0.001242069 -0.000000917 -0.002279402 17 6 0.001111877 -0.000093957 -0.000126716 18 8 -0.000386737 0.000517236 -0.000292399 19 6 0.001110528 0.000092590 -0.000124365 20 8 -0.000386833 -0.000517300 -0.000291930 21 6 0.000768896 0.000095196 0.000083946 22 1 0.000416827 -0.000084645 -0.000052505 23 1 -0.000251115 0.000133722 0.000405702 ------------------------------------------------------------------- Cartesian Forces: Max 0.016339074 RMS 0.005605777 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 = 0.000006852 at pt 13 Maximum DWI gradient std dev = 0.015254205 at pt 24 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 0.51762 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.924850 -0.685810 1.433771 2 6 0 1.347873 -1.345721 0.244997 3 6 0 1.347531 1.345664 0.245565 4 6 0 0.924640 0.685141 1.434051 5 1 0 0.467459 -1.263583 2.250521 6 1 0 0.467047 1.262440 2.251021 7 6 0 -0.158717 -0.724404 -1.001546 8 1 0 0.179168 -1.327883 -1.851927 9 6 0 -0.158711 0.724448 -1.001479 10 1 0 0.179332 1.328000 -1.851741 11 1 0 1.228715 2.440741 0.178438 12 1 0 1.229395 -2.440810 0.177445 13 6 0 2.485612 -0.761394 -0.527400 14 1 0 2.446534 -1.141493 -1.583431 15 1 0 3.451517 -1.133318 -0.088051 16 8 0 -2.070592 0.000004 0.202962 17 6 0 -1.381922 -1.139626 -0.255225 18 8 0 -1.868281 -2.218760 0.045995 19 6 0 -1.381954 1.139650 -0.255233 20 8 0 -1.868356 2.218777 0.045946 21 6 0 2.485564 0.761976 -0.526877 22 1 0 2.446820 1.142803 -1.582655 23 1 0 3.451291 1.133662 -0.086933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423944 0.000000 3 C 2.391104 2.691385 0.000000 4 C 1.370951 2.391104 1.423947 0.000000 5 H 1.100049 2.191803 3.406251 2.161750 0.000000 6 H 2.161749 3.406243 2.191810 1.100048 2.526024 7 C 2.665779 2.051760 2.847675 3.015396 3.355406 8 H 3.429885 2.400683 3.593383 3.925002 4.113067 9 C 3.015522 2.847648 2.051778 2.665895 3.862623 10 H 3.925024 3.593130 2.400770 3.430041 4.860851 11 H 3.382827 3.788922 1.103548 2.179714 4.312198 12 H 2.179708 1.103548 3.788929 3.382825 2.502809 13 C 2.507565 1.494151 2.516425 2.894199 3.470155 14 H 3.409792 2.142876 3.277039 3.841608 4.316344 15 H 2.983329 2.140410 3.268548 3.465356 3.793479 16 O 3.310272 3.674050 3.673715 3.310046 3.497263 17 C 2.894798 2.782890 3.725235 3.391704 3.116783 18 O 3.475261 3.338479 4.804831 4.261426 3.350818 19 C 3.392106 3.725487 2.782684 2.894932 3.933785 20 O 4.262004 4.805142 3.338278 3.475586 4.737405 21 C 2.894142 2.516450 1.494148 2.507514 3.986173 22 H 3.841750 3.277308 2.142890 3.409839 4.939818 23 H 3.464957 3.268316 2.140398 2.983040 4.484833 6 7 8 9 10 6 H 0.000000 7 C 3.862425 0.000000 8 H 4.860744 1.096130 0.000000 9 C 3.355557 1.448852 2.247107 0.000000 10 H 4.113361 2.247103 2.655883 1.096127 0.000000 11 H 2.502825 3.651777 4.407546 2.502562 2.541855 12 H 4.312187 2.502584 2.541640 3.651788 4.407284 13 C 3.986243 2.686756 2.719368 3.070003 3.382066 14 H 4.939665 2.701831 2.290804 3.256948 3.363122 15 H 4.485307 3.746395 3.722550 4.161657 4.458238 16 O 3.496841 2.372946 3.323744 2.372928 3.323783 17 C 3.933177 1.491857 2.240960 2.351152 3.327996 18 O 4.736524 2.500610 2.930497 3.561223 4.513715 19 C 3.116920 2.351167 3.327950 1.491844 2.240966 20 O 3.351274 3.561238 4.513654 2.500600 2.930482 21 C 3.470100 3.070319 3.382711 2.686791 2.719256 22 H 4.316351 3.257756 3.364379 2.702143 2.290896 23 H 3.793195 4.161861 4.458834 3.746460 3.722638 11 12 13 14 15 11 H 0.000000 12 H 4.881551 0.000000 13 C 3.511647 2.212538 0.000000 14 H 4.173688 2.504064 1.123033 0.000000 15 H 4.217317 2.591881 1.124423 1.801726 0.000000 16 O 4.104050 4.104648 4.676767 4.989854 5.644713 17 C 4.452249 2.949451 3.895505 4.052310 4.836333 18 O 5.596417 3.108405 4.626995 4.736366 5.431059 19 C 2.948983 4.452645 4.318114 4.650274 5.343853 20 O 3.107840 5.596883 5.307275 5.706536 6.289319 21 C 2.212553 3.511676 1.523370 2.177389 2.172043 22 H 2.503971 4.174009 2.177391 2.284296 2.902410 23 H 2.592049 4.217057 2.172047 2.902650 2.266981 16 17 18 19 20 16 O 0.000000 17 C 1.408176 0.000000 18 O 2.233491 1.221396 0.000000 19 C 1.408175 2.279276 3.406783 0.000000 20 O 2.233496 3.406786 4.437537 1.221397 0.000000 21 C 4.676732 4.318256 5.307442 3.895398 4.626771 22 H 4.990133 4.650894 5.707250 4.052353 4.736117 23 H 5.644503 5.343792 6.289217 4.836178 5.430817 21 22 23 21 C 0.000000 22 H 1.123030 0.000000 23 H 1.124425 1.801730 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): 1.2636756 0.8642334 0.6540760 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 469.1958541264 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.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) = -0.594703082718E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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=2.61D-03 Max=3.18D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.16D-04 Max=6.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.19D-04 Max=1.45D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.80D-05 Max=4.26D-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=5.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=9.42D-09 Max=1.58D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.00D-09 Max=2.13D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001860874 0.005475245 0.004526650 2 6 -0.022455412 0.006994435 -0.022917683 3 6 -0.022446733 -0.006989467 -0.022921934 4 6 -0.001860662 -0.005475275 0.004522784 5 1 0.001910931 -0.000421648 0.000742536 6 1 0.001911105 0.000422146 0.000742847 7 6 0.021651020 -0.011253494 0.020490761 8 1 -0.002139049 0.001316722 -0.001266385 9 6 0.021649122 0.011251201 0.020500416 10 1 -0.002137340 -0.001315420 -0.001265505 11 1 -0.000246155 -0.000267807 -0.000094904 12 1 -0.000247109 0.000268058 -0.000094907 13 6 0.000862830 -0.000105114 0.000079090 14 1 0.000636911 0.000122881 -0.000079368 15 1 -0.000410717 -0.000214948 0.000638882 16 8 0.001755843 -0.000001162 -0.003506752 17 6 0.001775692 -0.000108763 0.000137048 18 8 -0.000604300 0.000793950 -0.000504141 19 6 0.001773591 0.000107243 0.000138451 20 8 -0.000604392 -0.000794279 -0.000503581 21 6 0.000860622 0.000103909 0.000077146 22 1 0.000636136 -0.000123267 -0.000079551 23 1 -0.000411057 0.000214855 0.000638103 ------------------------------------------------------------------- Cartesian Forces: Max 0.022921934 RMS 0.007938054 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 = 0.000009286 at pt 28 Maximum DWI gradient std dev = 0.008993525 at pt 24 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 0.77639 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.923815 -0.682741 1.436228 2 6 0 1.334733 -1.341586 0.231713 3 6 0 1.334396 1.341532 0.232279 4 6 0 0.923605 0.682073 1.436505 5 1 0 0.480745 -1.266776 2.255911 6 1 0 0.480334 1.265636 2.256413 7 6 0 -0.146145 -0.730686 -0.989480 8 1 0 0.165511 -1.319682 -1.861372 9 6 0 -0.146140 0.730729 -0.989407 10 1 0 0.165685 1.319806 -1.861180 11 1 0 1.226858 2.439062 0.177553 12 1 0 1.227532 -2.439129 0.176560 13 6 0 2.486020 -0.761442 -0.527365 14 1 0 2.451079 -1.140673 -1.583999 15 1 0 3.448487 -1.134891 -0.083363 16 8 0 -2.069830 0.000004 0.201366 17 6 0 -1.380810 -1.139668 -0.255040 18 8 0 -1.868556 -2.218403 0.045750 19 6 0 -1.380843 1.139691 -0.255048 20 8 0 -1.868631 2.218419 0.045702 21 6 0 2.485972 0.762024 -0.526843 22 1 0 2.451359 1.141982 -1.583224 23 1 0 3.448259 1.135234 -0.082250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433104 0.000000 3 C 2.390764 2.683118 0.000000 4 C 1.364814 2.390763 1.433107 0.000000 5 H 1.099676 2.198242 3.409849 2.159991 0.000000 6 H 2.159990 3.409842 2.198250 1.099675 2.532412 7 C 2.651635 2.014326 2.824674 3.004273 3.348573 8 H 3.443092 2.397616 3.582140 3.931631 4.129672 9 C 3.004398 2.824643 2.014344 2.651749 3.862007 10 H 3.931648 3.581883 2.397692 3.443236 4.872382 11 H 3.379609 3.782575 1.104143 2.182644 4.313872 12 H 2.182637 1.104144 3.782581 3.379606 2.501161 13 C 2.510454 1.496072 2.515113 2.895110 3.467436 14 H 3.415261 2.140889 3.272184 3.844350 4.317757 15 H 2.981202 2.147080 3.271342 3.462136 3.781149 16 O 3.309521 3.659485 3.659154 3.309296 3.511597 17 C 2.894903 2.766201 3.710280 3.389749 3.128325 18 O 3.476927 3.326327 4.792372 4.259475 3.362978 19 C 3.390150 3.710529 2.765999 2.895038 3.944807 20 O 4.260052 4.792679 3.326127 3.477251 4.748807 21 C 2.895052 2.515141 1.496069 2.510402 3.985057 22 H 3.844489 3.272455 2.140905 3.415305 4.942103 23 H 3.461738 3.271117 2.147069 2.980914 4.476917 6 7 8 9 10 6 H 0.000000 7 C 3.861813 0.000000 8 H 4.872283 1.097379 0.000000 9 C 3.348723 1.461415 2.249808 0.000000 10 H 4.129953 2.249804 2.639488 1.097376 0.000000 11 H 2.501177 3.646150 4.405886 2.483006 2.556415 12 H 4.313859 2.483025 2.556212 3.646156 4.405621 13 C 3.985128 2.672600 2.734222 3.060772 3.390371 14 H 4.941956 2.695758 2.309286 3.255953 3.369542 15 H 4.477390 3.729049 3.738101 4.150036 4.467993 16 O 3.511179 2.377517 3.315600 2.377495 3.315645 17 C 3.944204 1.493676 2.236921 2.358409 3.319691 18 O 4.747931 2.500341 2.929547 3.568704 4.504825 19 C 3.128462 2.358428 3.319639 1.493662 2.236929 20 O 3.363432 3.568723 4.504756 2.500330 2.929530 21 C 3.467380 3.061087 3.391018 2.672630 2.734101 22 H 4.317759 3.256753 3.370795 2.696061 2.309369 23 H 3.780864 4.150237 4.468594 3.729110 3.738176 11 12 13 14 15 11 H 0.000000 12 H 4.878191 0.000000 13 C 3.510787 2.212224 0.000000 14 H 4.173283 2.506515 1.123171 0.000000 15 H 4.216261 2.588675 1.123808 1.801878 0.000000 16 O 4.100942 4.101534 4.676176 4.992723 5.641000 17 C 4.449088 2.945900 3.894816 4.055799 4.832350 18 O 5.593831 3.106702 4.627476 4.740974 5.427856 19 C 2.945439 4.449479 4.317533 4.652934 5.340939 20 O 3.106142 5.594292 5.307633 5.709581 6.287535 21 C 2.212239 3.510815 1.523466 2.176936 2.172877 22 H 2.506423 4.173601 2.176938 2.282655 2.903101 23 H 2.588839 4.216003 2.172881 2.903339 2.270126 16 17 18 19 20 16 O 0.000000 17 C 1.407802 0.000000 18 O 2.232948 1.221491 0.000000 19 C 1.407801 2.279360 3.406632 0.000000 20 O 2.232953 3.406636 4.436822 1.221491 0.000000 21 C 4.676140 4.317674 5.307798 3.894709 4.627252 22 H 4.992997 4.653549 5.710290 4.055839 4.740720 23 H 5.640788 5.340875 6.287432 4.832195 5.427613 21 22 23 21 C 0.000000 22 H 1.123168 0.000000 23 H 1.123809 1.801882 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): 1.2658065 0.8664110 0.6551502 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 469.4191780342 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= -0.000012 0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.651517518477E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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 -0.002040735 0.005395794 0.004592584 2 6 -0.028126125 0.009009142 -0.027728488 3 6 -0.028115598 -0.009003945 -0.027734252 4 6 -0.002040091 -0.005395819 0.004588497 5 1 0.002424139 -0.000549723 0.000892321 6 1 0.002424337 0.000550392 0.000892635 7 6 0.026746456 -0.012735766 0.025401805 8 1 -0.002358287 0.001611616 -0.001291077 9 6 0.026743919 0.012733738 0.025412653 10 1 -0.002356723 -0.001610180 -0.001290256 11 1 -0.000358891 -0.000374488 -0.000193187 12 1 -0.000359831 0.000374740 -0.000193203 13 6 0.000644354 -0.000093776 0.000021316 14 1 0.000846909 0.000145941 -0.000096216 15 1 -0.000600043 -0.000292709 0.000880337 16 8 0.002156932 -0.000001344 -0.004731733 17 6 0.002536196 -0.000126233 0.000669777 18 8 -0.000793976 0.001094761 -0.000783804 19 6 0.002533238 0.000124489 0.000670681 20 8 -0.000794141 -0.001095244 -0.000783197 21 6 0.000642326 0.000092404 0.000019550 22 1 0.000846046 -0.000146148 -0.000096262 23 1 -0.000600410 0.000292358 0.000879520 ------------------------------------------------------------------- Cartesian Forces: Max 0.028126125 RMS 0.009721681 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 = 0.000007981 at pt 67 Maximum DWI gradient std dev = 0.005999630 at pt 24 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 1.03517 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.922902 -0.680340 1.438199 2 6 0 1.321255 -1.337214 0.218595 3 6 0 1.320924 1.337162 0.219158 4 6 0 0.922693 0.679672 1.438475 5 1 0 0.494552 -1.270088 2.261071 6 1 0 0.494141 1.268953 2.261575 7 6 0 -0.133427 -0.736467 -0.977268 8 1 0 0.153239 -1.311164 -1.868808 9 6 0 -0.133423 0.736510 -0.977190 10 1 0 0.153421 1.311296 -1.868611 11 1 0 1.224602 2.436985 0.176191 12 1 0 1.225271 -2.437050 0.175197 13 6 0 2.486213 -0.761475 -0.527371 14 1 0 2.456039 -1.139893 -1.584548 15 1 0 3.444843 -1.136626 -0.078076 16 8 0 -2.069060 0.000003 0.199599 17 6 0 -1.379506 -1.139719 -0.254599 18 8 0 -1.868847 -2.217992 0.045438 19 6 0 -1.379540 1.139741 -0.254606 20 8 0 -1.868922 2.218008 0.045390 21 6 0 2.486163 0.762056 -0.526850 22 1 0 2.456314 1.141201 -1.583773 23 1 0 3.444613 1.136966 -0.076967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441389 0.000000 3 C 2.390565 2.674377 0.000000 4 C 1.360012 2.390563 1.441393 0.000000 5 H 1.099274 2.204462 3.413218 2.159059 0.000000 6 H 2.159057 3.413209 2.204470 1.099274 2.539042 7 C 2.636942 1.976636 2.801163 2.992767 3.341549 8 H 3.453493 2.392111 3.568854 3.936192 4.144162 9 C 2.992890 2.801129 1.976653 2.637053 3.860975 10 H 3.936205 3.568596 2.392177 3.453628 4.882027 11 H 3.376596 3.775675 1.104868 2.184641 4.315332 12 H 2.184635 1.104868 3.775680 3.376593 2.499324 13 C 2.512766 1.498355 2.513859 2.895868 3.464219 14 H 3.420336 2.139625 3.267667 3.847159 4.318931 15 H 2.977830 2.153572 3.273989 3.458338 3.767444 16 O 3.308902 3.644551 3.644224 3.308678 3.526316 17 C 2.894421 2.749005 3.694822 3.387743 3.139695 18 O 3.478221 3.313987 4.779534 4.257899 3.375382 19 C 3.388145 3.695068 2.748806 2.894557 3.955772 20 O 4.258476 4.779837 3.313789 3.478545 4.760469 21 C 2.895810 2.513889 1.498352 2.512714 3.983545 22 H 3.847295 3.267940 2.139643 3.420378 4.944254 23 H 3.457942 3.273771 2.153561 2.977543 4.468019 6 7 8 9 10 6 H 0.000000 7 C 3.860785 0.000000 8 H 4.881934 1.098770 0.000000 9 C 3.341697 1.472977 2.251693 0.000000 10 H 4.144433 2.251690 2.622459 1.098767 0.000000 11 H 2.499340 3.639438 4.402096 2.462952 2.568232 12 H 4.315320 2.462970 2.568040 3.639440 4.401830 13 C 3.983618 2.658109 2.746703 3.051031 3.396649 14 H 4.944112 2.690144 2.326591 3.255009 3.375065 15 H 4.468491 3.711157 3.751245 4.137756 4.475689 16 O 3.525902 2.382033 3.306974 2.382009 3.307024 17 C 3.955172 1.495853 2.232570 2.365395 3.310948 18 O 4.759597 2.500506 2.928397 3.575828 4.495445 19 C 3.139832 2.365417 3.310890 1.495838 2.232580 20 O 3.375833 3.575849 4.495369 2.500493 2.928378 21 C 3.464161 3.051344 3.397297 2.658137 2.746575 22 H 4.318929 3.255801 3.376313 2.690438 2.326667 23 H 3.767158 4.137954 4.476290 3.711214 3.751309 11 12 13 14 15 11 H 0.000000 12 H 4.874035 0.000000 13 C 3.509531 2.211589 0.000000 14 H 4.172612 2.508806 1.123269 0.000000 15 H 4.214832 2.584908 1.123199 1.802000 0.000000 16 O 4.097272 4.097859 4.675345 4.995905 5.636679 17 C 4.445196 2.941539 3.893745 4.059577 4.827578 18 O 5.590647 3.104576 4.627753 4.745923 5.424012 19 C 2.941085 4.445583 4.316604 4.655872 5.337385 20 O 3.104021 5.591104 5.307785 5.712922 6.285293 21 C 2.211603 3.509558 1.523532 2.176475 2.173812 22 H 2.508713 4.172927 2.176477 2.281094 2.903929 23 H 2.585069 4.214577 2.173816 2.904164 2.273592 16 17 18 19 20 16 O 0.000000 17 C 1.407391 0.000000 18 O 2.232343 1.221536 0.000000 19 C 1.407389 2.279460 3.406438 0.000000 20 O 2.232349 3.406443 4.436001 1.221537 0.000000 21 C 4.675309 4.316743 5.307949 3.893639 4.627529 22 H 4.996175 4.656480 5.713626 4.059613 4.745667 23 H 5.636468 5.337318 6.285188 4.827423 5.423769 21 22 23 21 C 0.000000 22 H 1.123266 0.000000 23 H 1.123200 1.802004 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): 1.2681518 0.8687253 0.6562772 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 469.6723769412 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.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) = -0.718172892310E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.87D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.05D-04 Max=4.58D-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=3.44D-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=1.95D-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 -0.002034531 0.004817916 0.004100465 2 6 -0.032676272 0.010760522 -0.031136527 3 6 -0.032664216 -0.010755281 -0.031143557 4 6 -0.002033710 -0.004817678 0.004096412 5 1 0.002841117 -0.000649616 0.000965408 6 1 0.002841315 0.000650433 0.000965717 7 6 0.030634986 -0.013287535 0.029262552 8 1 -0.002355587 0.001834832 -0.001120695 9 6 0.030632008 0.013285837 0.029274358 10 1 -0.002354140 -0.001833281 -0.001119955 11 1 -0.000496964 -0.000489988 -0.000323230 12 1 -0.000497944 0.000490246 -0.000323212 13 6 0.000178373 -0.000069892 -0.000069551 14 1 0.001041393 0.000152080 -0.000102566 15 1 -0.000806978 -0.000361669 0.001121534 16 8 0.002473211 -0.000001525 -0.005919900 17 6 0.003384728 -0.000137338 0.001373502 18 8 -0.000948551 0.001398848 -0.001111231 19 6 0.003381028 0.000135381 0.001374111 20 8 -0.000948842 -0.001399457 -0.001110612 21 6 0.000176504 0.000068264 -0.000071203 22 1 0.001040454 -0.000152181 -0.000102493 23 1 -0.000807382 0.000361082 0.001120674 ------------------------------------------------------------------- Cartesian Forces: Max 0.032676272 RMS 0.011072775 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 = 0.004343223 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 1.29394 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.922111 -0.678484 1.439695 2 6 0 1.307498 -1.332629 0.205656 3 6 0 1.307172 1.332578 0.206216 4 6 0 0.921903 0.677815 1.439969 5 1 0 0.508756 -1.273477 2.265897 6 1 0 0.508347 1.272346 2.266403 7 6 0 -0.120624 -0.741762 -0.964919 8 1 0 0.142542 -1.302498 -1.874251 9 6 0 -0.120621 0.741804 -0.964836 10 1 0 0.142731 1.302637 -1.874050 11 1 0 1.221880 2.434535 0.174309 12 1 0 1.222545 -2.434599 0.173316 13 6 0 2.486164 -0.761495 -0.527417 14 1 0 2.461382 -1.139196 -1.585054 15 1 0 3.440564 -1.138489 -0.072190 16 8 0 -2.068282 0.000003 0.197663 17 6 0 -1.377984 -1.139771 -0.253900 18 8 0 -1.869149 -2.217532 0.045054 19 6 0 -1.378020 1.139792 -0.253907 20 8 0 -1.869223 2.217547 0.045007 21 6 0 2.486113 0.762075 -0.526897 22 1 0 2.461653 1.140504 -1.584278 23 1 0 3.440332 1.138826 -0.071086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448889 0.000000 3 C 2.390421 2.665207 0.000000 4 C 1.356299 2.390418 1.448894 0.000000 5 H 1.098858 2.210447 3.416325 2.158793 0.000000 6 H 2.158791 3.416315 2.210456 1.098857 2.545822 7 C 2.621730 1.938789 2.777237 2.980864 3.334218 8 H 3.461121 2.384123 3.553636 3.938667 4.156414 9 C 2.980986 2.777201 1.938807 2.621839 3.859418 10 H 3.938678 3.553377 2.384183 3.461248 4.889734 11 H 3.373714 3.768266 1.105713 2.185851 4.316553 12 H 2.185845 1.105713 3.768271 3.373710 2.497317 13 C 2.514495 1.500948 2.512645 2.896401 3.460473 14 H 3.425014 2.139044 3.263514 3.849974 4.319792 15 H 2.973215 2.159829 3.276438 3.453874 3.752382 16 O 3.308390 3.629306 3.628983 3.308166 3.541253 17 C 2.893352 2.731336 3.678896 3.385600 3.150720 18 O 3.479198 3.301504 4.766368 4.256617 3.387892 19 C 3.386003 3.679140 2.731141 2.893490 3.966510 20 O 4.257194 4.766667 3.301309 3.479523 4.772252 21 C 2.896342 2.512678 1.500944 2.514442 3.981596 22 H 3.850107 3.263790 2.139063 3.425053 4.946207 23 H 3.453478 3.276226 2.159817 2.972929 4.458120 6 7 8 9 10 6 H 0.000000 7 C 3.859232 0.000000 8 H 4.889646 1.100257 0.000000 9 C 3.334363 1.483566 2.252878 0.000000 10 H 4.156674 2.252874 2.605135 1.100254 0.000000 11 H 2.497332 3.631669 4.396246 2.442396 2.577117 12 H 4.316541 2.442412 2.576934 3.631669 4.395980 13 C 3.981670 2.643320 2.756666 3.040817 3.400844 14 H 4.946070 2.685010 2.342504 3.254163 3.379677 15 H 4.458592 3.692752 3.761818 4.124847 4.481239 16 O 3.540841 2.386458 3.298041 2.386432 3.298095 17 C 3.965914 1.498303 2.228007 2.372070 3.301942 18 O 4.771385 2.501056 2.927101 3.582582 4.485778 19 C 3.150858 2.372094 3.301879 1.498288 2.228018 20 O 3.388340 3.582605 4.485696 2.501042 2.927080 21 C 3.460413 3.041129 3.401492 2.643344 2.756532 22 H 4.319784 3.254948 3.380920 2.685296 2.342575 23 H 3.752095 4.125041 4.481840 3.692805 3.761873 11 12 13 14 15 11 H 0.000000 12 H 4.869134 0.000000 13 C 3.507911 2.210664 0.000000 14 H 4.171724 2.510906 1.123329 0.000000 15 H 4.213053 2.580656 1.122603 1.802097 0.000000 16 O 4.093002 4.093583 4.674248 4.999372 5.631729 17 C 4.440531 2.936297 3.892241 4.063583 4.821973 18 O 5.586849 3.101957 4.627798 4.751164 5.419514 19 C 2.935849 4.440915 4.315277 4.659051 5.333136 20 O 3.101407 5.587303 5.307707 5.716553 6.282560 21 C 2.210678 3.507937 1.523570 2.176038 2.174828 22 H 2.510813 4.172036 2.176041 2.279700 2.904907 23 H 2.580815 4.212799 2.174832 2.905139 2.277315 16 17 18 19 20 16 O 0.000000 17 C 1.406949 0.000000 18 O 2.231681 1.221550 0.000000 19 C 1.406946 2.279563 3.406202 0.000000 20 O 2.231688 3.406207 4.435079 1.221551 0.000000 21 C 4.674212 4.315413 5.307870 3.892135 4.627573 22 H 4.999637 4.659654 5.717252 4.063616 4.750904 23 H 5.631517 5.333066 6.282453 4.821819 5.419271 21 22 23 21 C 0.000000 22 H 1.123326 0.000000 23 H 1.122604 1.802101 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): 1.2707191 0.8711816 0.6574603 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 469.9564610070 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.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) = -0.792301966586E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.04D-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=1.52D-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 -0.001915446 0.004089681 0.003297905 2 6 -0.036331264 0.012260502 -0.033568246 3 6 -0.036317971 -0.012255330 -0.033576356 4 6 -0.001914559 -0.004089019 0.003293995 5 1 0.003175169 -0.000725180 0.000977710 6 1 0.003175358 0.000726127 0.000978005 7 6 0.033592089 -0.013297994 0.032350006 8 1 -0.002202360 0.001990706 -0.000842874 9 6 0.033588847 0.013296711 0.032362611 10 1 -0.002201043 -0.001989083 -0.000842201 11 1 -0.000648866 -0.000602937 -0.000468416 12 1 -0.000649910 0.000603206 -0.000468348 13 6 -0.000455896 -0.000040528 -0.000171822 14 1 0.001215752 0.000143294 -0.000099017 15 1 -0.001020287 -0.000419132 0.001353629 16 8 0.002735330 -0.000001711 -0.007047964 17 6 0.004285194 -0.000137212 0.002161339 18 8 -0.001063480 0.001691570 -0.001466410 19 6 0.004280871 0.000135074 0.002161790 20 8 -0.001063927 -0.001692297 -0.001465800 21 6 -0.000457621 0.000038567 -0.000173417 22 1 0.001214747 -0.000143336 -0.000098836 23 1 -0.001020727 0.000418320 0.001352718 ------------------------------------------------------------------- Cartesian Forces: Max 0.036331264 RMS 0.012116339 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 = 0.000004513 at pt 45 Maximum DWI gradient std dev = 0.003250437 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 1.55272 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.921436 -0.677050 1.440749 2 6 0 1.293522 -1.327863 0.192897 3 6 0 1.293201 1.327815 0.193454 4 6 0 0.921228 0.676382 1.441022 5 1 0 0.523251 -1.276904 2.270315 6 1 0 0.522842 1.275777 2.270822 7 6 0 -0.107791 -0.746619 -0.952446 8 1 0 0.133470 -1.293820 -1.877839 9 6 0 -0.107789 0.746661 -0.952359 10 1 0 0.133665 1.293966 -1.877635 11 1 0 1.218680 2.431760 0.171922 12 1 0 1.219340 -2.431823 0.170929 13 6 0 2.485862 -0.761502 -0.527498 14 1 0 2.467061 -1.138616 -1.585494 15 1 0 3.435662 -1.140445 -0.065739 16 8 0 -2.067493 0.000002 0.195564 17 6 0 -1.376237 -1.139819 -0.252953 18 8 0 -1.869454 -2.217025 0.044598 19 6 0 -1.376274 1.139840 -0.252960 20 8 0 -1.869529 2.217040 0.044550 21 6 0 2.485811 0.762081 -0.526978 22 1 0 2.467327 1.139923 -1.584717 23 1 0 3.435428 1.140779 -0.064638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455727 0.000000 3 C 2.390279 2.655677 0.000000 4 C 1.353432 2.390275 1.455731 0.000000 5 H 1.098433 2.216208 3.419171 2.159036 0.000000 6 H 2.159034 3.419160 2.216217 1.098432 2.552680 7 C 2.606057 1.900877 2.753024 2.968586 3.326501 8 H 3.466168 2.373779 3.536693 3.939174 4.166461 9 C 2.968707 2.752986 1.900895 2.606163 3.857285 10 H 3.939183 3.536434 2.373832 3.466288 4.895573 11 H 3.370901 3.760426 1.106667 2.186423 4.317529 12 H 2.186417 1.106668 3.760430 3.370897 2.495155 13 C 2.515663 1.503799 2.511465 2.896664 3.456189 14 H 3.429307 2.139084 3.259736 3.852741 4.320275 15 H 2.967419 2.165821 3.278663 3.448705 3.736028 16 O 3.307958 3.613814 3.613496 3.307735 3.556267 17 C 2.891727 2.713256 3.662566 3.383265 3.161286 18 O 3.479918 3.288924 4.752939 4.255550 3.400394 19 C 3.383669 3.662808 2.713064 2.891866 3.976904 20 O 4.256127 4.753234 3.288731 3.480242 4.784043 21 C 2.896605 2.511502 1.503795 2.515609 3.979190 22 H 3.852871 3.260015 2.139104 3.429342 4.947903 23 H 3.448311 3.278457 2.165810 2.967133 4.447243 6 7 8 9 10 6 H 0.000000 7 C 3.857103 0.000000 8 H 4.895490 1.101811 0.000000 9 C 3.326643 1.493279 2.253504 0.000000 10 H 4.166712 2.253500 2.587786 1.101807 0.000000 11 H 2.495169 3.622958 4.388524 2.421382 2.583122 12 H 4.317517 2.421396 2.582947 3.622955 4.388258 13 C 3.979265 2.628277 2.764151 3.030196 3.403036 14 H 4.947772 2.680349 2.356947 3.253456 3.383421 15 H 4.447715 3.673882 3.769841 4.111364 4.484698 16 O 3.555859 2.390775 3.288953 2.390745 3.289011 17 C 3.976311 1.500951 2.223328 2.378431 3.292827 18 O 4.783181 2.501929 2.925710 3.588985 4.475994 19 C 3.161424 2.378457 3.292759 1.500934 2.223340 20 O 3.400839 3.589011 4.475905 2.501914 2.925688 21 C 3.456128 3.030507 3.403683 2.628298 2.764013 22 H 4.320261 3.254234 3.384658 2.680626 2.357013 23 H 3.735740 4.111553 4.485297 3.673930 3.769889 11 12 13 14 15 11 H 0.000000 12 H 4.863583 0.000000 13 C 3.505975 2.209492 0.000000 14 H 4.170677 2.512810 1.123353 0.000000 15 H 4.210955 2.575995 1.122025 1.802178 0.000000 16 O 4.088146 4.088722 4.672874 5.003078 5.626154 17 C 4.435120 2.930182 3.890284 4.067752 4.815539 18 O 5.582471 3.098830 4.627594 4.756630 5.414375 19 C 2.929739 4.435501 4.313534 4.662428 5.328178 20 O 3.098284 5.582921 5.307390 5.720444 6.279325 21 C 2.209505 3.506002 1.523583 2.175650 2.175906 22 H 2.512716 4.170987 2.175654 2.278539 2.906036 23 H 2.576153 4.210703 2.175910 2.906265 2.281225 16 17 18 19 20 16 O 0.000000 17 C 1.406483 0.000000 18 O 2.230968 1.221545 0.000000 19 C 1.406480 2.279659 3.405922 0.000000 20 O 2.230976 3.405929 4.434065 1.221546 0.000000 21 C 4.672838 4.313668 5.307552 3.890179 4.627369 22 H 5.003340 4.663025 5.721139 4.067782 4.756366 23 H 5.625941 5.328106 6.279216 4.815386 5.414133 21 22 23 21 C 0.000000 22 H 1.123351 0.000000 23 H 1.122026 1.802181 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): 1.2734977 0.8737756 0.6586983 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 470.2704953320 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.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) = -0.872221790527E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=1.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.94D-04 Max=4.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.04D-04 Max=7.95D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.10D-05 Max=2.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.59D-06 Max=4.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.70D-07 Max=9.90D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-07 Max=1.23D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=1.97D-08 Max=1.31D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.48D-09 Max=4.07D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001732845 0.003387259 0.002357702 2 6 -0.039235077 0.013507210 -0.035294453 3 6 -0.039220824 -0.013502172 -0.035303500 4 6 -0.001731922 -0.003386093 0.002353960 5 1 0.003440976 -0.000781339 0.000944865 6 1 0.003441151 0.000782406 0.000945139 7 6 0.035800696 -0.013027790 0.034826502 8 1 -0.001960514 0.002091367 -0.000520138 9 6 0.035797328 0.013027007 0.034839808 10 1 -0.001959337 -0.002089704 -0.000519517 11 1 -0.000803307 -0.000705795 -0.000614831 12 1 -0.000804424 0.000706075 -0.000614709 13 6 -0.001190905 -0.000009901 -0.000271211 14 1 0.001367591 0.000122770 -0.000086568 15 1 -0.001231874 -0.000464515 0.001570472 16 8 0.002968095 -0.000001899 -0.008102854 17 6 0.005196864 -0.000126933 0.002972578 18 8 -0.001137380 0.001964946 -0.001833605 19 6 0.005192043 0.000124641 0.002972964 20 8 -0.001138019 -0.001965785 -0.001833021 21 6 -0.001192498 0.000007542 -0.000272796 22 1 0.001366525 -0.000122788 -0.000086291 23 1 -0.001232345 0.000463492 0.001569504 ------------------------------------------------------------------- Cartesian Forces: Max 0.039235077 RMS 0.012926098 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 = 0.002482705 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 1.81151 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.920869 -0.675935 1.441406 2 6 0 1.279384 -1.322956 0.180313 3 6 0 1.279068 1.322909 0.180867 4 6 0 0.920661 0.675268 1.441677 5 1 0 0.537973 -1.280348 2.274286 6 1 0 0.537564 1.279226 2.274794 7 6 0 -0.094973 -0.751098 -0.939868 8 1 0 0.125961 -1.285214 -1.879778 9 6 0 -0.094973 0.751140 -0.939776 10 1 0 0.126160 1.285368 -1.879571 11 1 0 1.215017 2.428715 0.169068 12 1 0 1.215672 -2.428777 0.168075 13 6 0 2.485309 -0.761498 -0.527608 14 1 0 2.473026 -1.138170 -1.585846 15 1 0 3.430155 -1.142466 -0.058760 16 8 0 -2.066686 0.000002 0.193309 17 6 0 -1.374266 -1.139861 -0.251774 18 8 0 -1.869758 -2.216476 0.044069 19 6 0 -1.374306 1.139881 -0.251781 20 8 0 -1.869833 2.216491 0.044021 21 6 0 2.485258 0.762076 -0.527089 22 1 0 2.473288 1.139478 -1.585068 23 1 0 3.429919 1.142794 -0.057664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462027 0.000000 3 C 2.390114 2.645865 0.000000 4 C 1.351204 2.390109 1.462032 0.000000 5 H 1.098004 2.221763 3.421780 2.159658 0.000000 6 H 2.159656 3.421768 2.221772 1.098004 2.559574 7 C 2.589991 1.862978 2.728652 2.955976 3.318360 8 H 3.468913 2.361310 3.518269 3.937906 4.174449 9 C 2.956096 2.728613 1.862995 2.590094 3.854576 10 H 3.937913 3.518011 2.361357 3.469026 4.899696 11 H 3.368119 3.752240 1.107722 2.186494 4.318273 12 H 2.186489 1.107722 3.752243 3.368113 2.492848 13 C 2.516309 1.506865 2.510320 2.896637 3.451367 14 H 3.433236 2.139683 3.256336 3.855424 4.320332 15 H 2.960518 2.171531 3.280651 3.442823 3.718445 16 O 3.307585 3.598134 3.597820 3.307363 3.571275 17 C 2.889590 2.694825 3.645902 3.380705 3.171336 18 O 3.480433 3.276284 4.739310 4.254636 3.412824 19 C 3.381109 3.646140 2.694638 2.889730 3.986895 20 O 4.255212 4.739602 3.276094 3.480757 4.795779 21 C 2.896578 2.510360 1.506860 2.516255 3.976320 22 H 3.855551 3.256617 2.139704 3.433267 4.949304 23 H 3.442430 3.280451 2.171520 2.960233 4.435422 6 7 8 9 10 6 H 0.000000 7 C 3.854397 0.000000 8 H 4.899616 1.103414 0.000000 9 C 3.318500 1.502238 2.253697 0.000000 10 H 4.174691 2.253694 2.570582 1.103411 0.000000 11 H 2.492860 3.613451 4.379164 2.399972 2.586459 12 H 4.318261 2.399986 2.586292 3.613446 4.378899 13 C 3.976396 2.613030 2.769326 3.019240 3.403387 14 H 4.949178 2.676141 2.369964 3.252924 3.386383 15 H 4.435893 3.654593 3.775471 4.097372 4.486213 16 O 3.570871 2.394972 3.279812 2.394940 3.279874 17 C 3.986305 1.503729 2.218605 2.384496 3.283708 18 O 4.794921 2.503063 2.924265 3.595073 4.466205 19 C 3.171474 2.384524 3.283635 1.503712 2.218618 20 O 3.413265 3.595101 4.466110 2.503046 2.924241 21 C 3.451304 3.019549 3.404034 2.613048 2.769185 22 H 4.320311 3.253694 3.387613 2.676410 2.370026 23 H 3.718157 4.097558 4.486810 3.654638 3.775513 11 12 13 14 15 11 H 0.000000 12 H 4.857492 0.000000 13 C 3.503777 2.208115 0.000000 14 H 4.169530 2.514526 1.123344 0.000000 15 H 4.208571 2.570989 1.121467 1.802250 0.000000 16 O 4.082745 4.083317 4.671216 5.006976 5.619967 17 C 4.429022 2.923244 3.887874 4.072027 4.808298 18 O 5.577567 3.095210 4.627136 4.762261 5.408618 19 C 2.922807 4.429400 4.311374 4.665963 5.322519 20 O 3.094669 5.578014 5.306830 5.724565 6.275590 21 C 2.208128 3.503804 1.523574 2.175328 2.177026 22 H 2.514432 4.169837 2.175333 2.277648 2.907314 23 H 2.571146 4.208321 2.177031 2.907539 2.285260 16 17 18 19 20 16 O 0.000000 17 C 1.405998 0.000000 18 O 2.230207 1.221529 0.000000 19 C 1.405994 2.279742 3.405603 0.000000 20 O 2.230216 3.405610 4.432967 1.221530 0.000000 21 C 4.671180 4.311507 5.306991 3.887771 4.626911 22 H 5.007233 4.666554 5.725255 4.072054 4.761994 23 H 5.619753 5.322442 6.275478 4.808146 5.408377 21 22 23 21 C 0.000000 22 H 1.123341 0.000000 23 H 1.121468 1.802253 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): 1.2764671 0.8764986 0.6599876 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 470.6125432370 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.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) = -0.956568108719E-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= 52 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 -0.001512527 0.002772677 0.001383536 2 6 -0.041416452 0.014474606 -0.036416111 3 6 -0.041401546 -0.014469754 -0.036425982 4 6 -0.001511573 -0.002770983 0.001379947 5 1 0.003649975 -0.000822174 0.000879434 6 1 0.003650127 0.000823353 0.000879686 7 6 0.037314575 -0.012602303 0.036727670 8 1 -0.001675508 0.002148872 -0.000192599 9 6 0.037311233 0.012602097 0.036741588 10 1 -0.001674465 -0.002147188 -0.000192009 11 1 -0.000951361 -0.000793242 -0.000752747 12 1 -0.000952558 0.000793531 -0.000752580 13 6 -0.001974976 0.000019995 -0.000359650 14 1 0.001495802 0.000093618 -0.000066295 15 1 -0.001435818 -0.000498172 0.001768020 16 8 0.003187444 -0.000002078 -0.009076481 17 6 0.006082579 -0.000110066 0.003767620 18 8 -0.001171676 0.002214083 -0.002200715 19 6 0.006077340 0.000107642 0.003768034 20 8 -0.001172529 -0.002215028 -0.002200171 21 6 -0.001976450 -0.000022799 -0.000361254 22 1 0.001494680 -0.000093639 -0.000065935 23 1 -0.001436315 0.000496951 0.001766993 ------------------------------------------------------------------- Cartesian Forces: Max 0.041416452 RMS 0.013521466 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 = 0.000003710 at pt 19 Maximum DWI gradient std dev = 0.001958206 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 2.07030 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.920401 -0.675060 1.441711 2 6 0 1.265133 -1.317945 0.167897 3 6 0 1.264822 1.317901 0.168447 4 6 0 0.920194 0.674394 1.441981 5 1 0 0.552915 -1.283807 2.277802 6 1 0 0.552507 1.282690 2.278311 7 6 0 -0.082214 -0.755257 -0.927198 8 1 0 0.119879 -1.276711 -1.880293 9 6 0 -0.082214 0.755299 -0.927101 10 1 0 0.120082 1.276871 -1.880084 11 1 0 1.210915 2.425452 0.165790 12 1 0 1.211565 -2.425512 0.164798 13 6 0 2.484508 -0.761484 -0.527741 14 1 0 2.479248 -1.137872 -1.586094 15 1 0 3.424053 -1.144528 -0.051275 16 8 0 -2.065853 0.000001 0.190898 17 6 0 -1.372075 -1.139896 -0.250374 18 8 0 -1.870055 -2.215886 0.043466 19 6 0 -1.372116 1.139915 -0.250381 20 8 0 -1.870130 2.215901 0.043419 21 6 0 2.484456 0.762062 -0.527222 22 1 0 2.479505 1.139179 -1.585314 23 1 0 3.423814 1.144852 -0.050183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467904 0.000000 3 C 2.389920 2.635846 0.000000 4 C 1.349454 2.389913 1.467909 0.000000 5 H 1.097574 2.227132 3.424189 2.160565 0.000000 6 H 2.160563 3.424177 2.227141 1.097573 2.566497 7 C 2.573596 1.825156 2.704243 2.943082 3.309800 8 H 3.469658 2.346996 3.498605 3.935075 4.180589 9 C 2.943201 2.704202 1.825172 2.573697 3.851331 10 H 3.935081 3.498348 2.347039 3.469765 4.902289 11 H 3.365345 3.743791 1.108866 2.186181 4.318815 12 H 2.186176 1.108866 3.743794 3.365340 2.490401 13 C 2.516473 1.510111 2.509213 2.896312 3.446004 14 H 3.436830 2.140791 3.253316 3.858003 4.319925 15 H 2.952571 2.176934 3.282394 3.436219 3.699653 16 O 3.307258 3.582315 3.582005 3.307036 3.586262 17 C 2.886983 2.676102 3.628967 3.377900 3.180876 18 O 3.480787 3.263615 4.725539 4.253827 3.425173 19 C 3.378305 3.629204 2.675919 2.887124 3.996484 20 O 4.254403 4.725827 3.263428 3.481110 4.807450 21 C 2.896253 2.509256 1.510106 2.516418 3.972982 22 H 3.858127 3.253599 2.140812 3.436857 4.950381 23 H 3.435827 3.282200 2.176923 2.952287 4.422665 6 7 8 9 10 6 H 0.000000 7 C 3.851154 0.000000 8 H 4.902213 1.105054 0.000000 9 C 3.309937 1.510556 2.253548 0.000000 10 H 4.180822 2.253544 2.553582 1.105051 0.000000 11 H 2.490412 3.603292 4.368389 2.378236 2.587422 12 H 4.318803 2.378249 2.587261 3.603286 4.368125 13 C 3.973060 2.597626 2.772422 3.008019 3.402092 14 H 4.950260 2.672381 2.381691 3.252607 3.388669 15 H 4.423136 3.634924 3.778934 4.082931 4.485971 16 O 3.585860 2.399037 3.270665 2.399004 3.270730 17 C 3.995897 1.506579 2.213884 2.390285 3.274637 18 O 4.806597 2.504397 2.922796 3.600877 4.456461 19 C 3.181014 2.390316 3.274560 1.506561 2.213898 20 O 3.425609 3.600907 4.456360 2.504379 2.922770 21 C 3.445939 3.008326 3.402736 2.597642 2.772278 22 H 4.319898 3.253368 3.389892 2.672642 2.381748 23 H 3.699364 4.083112 4.486564 3.634965 3.778970 11 12 13 14 15 11 H 0.000000 12 H 4.850965 0.000000 13 C 3.501369 2.206577 0.000000 14 H 4.168338 2.516081 1.123302 0.000000 15 H 4.205931 2.565679 1.120931 1.802323 0.000000 16 O 4.076843 4.077409 4.669270 5.011028 5.613168 17 C 4.422300 2.915540 3.885017 4.076376 4.800261 18 O 5.572195 3.091123 4.626422 4.768020 5.402255 19 C 2.915108 4.422675 4.308804 4.669630 5.316160 20 O 3.090586 5.572638 5.306027 5.728891 6.271350 21 C 2.206590 3.501396 1.523546 2.175082 2.178176 22 H 2.515986 4.168643 2.175087 2.277051 2.908739 23 H 2.565835 4.205683 2.178182 2.908961 2.289380 16 17 18 19 20 16 O 0.000000 17 C 1.405495 0.000000 18 O 2.229401 1.221508 0.000000 19 C 1.405490 2.279811 3.405245 0.000000 20 O 2.229411 3.405253 4.431788 1.221509 0.000000 21 C 4.669234 4.308935 5.306187 3.884915 4.626197 22 H 5.011281 4.670216 5.729577 4.076399 4.767749 23 H 5.612954 5.316080 6.271234 4.800110 5.402014 21 22 23 21 C 0.000000 22 H 1.123299 0.000000 23 H 1.120932 1.802326 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): 1.2796041 0.8793409 0.6613247 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 470.9804836129 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.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) = -0.104397131279 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=1.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.85D-04 Max=4.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.88D-05 Max=5.98D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=1.97D-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 -0.001263685 0.002253034 0.000435621 2 6 -0.042794008 0.015107065 -0.036900738 3 6 -0.042778769 -0.015102462 -0.036911272 4 6 -0.001262704 -0.002250806 0.000432176 5 1 0.003809110 -0.000850113 0.000790853 6 1 0.003809247 0.000851392 0.000791080 7 6 0.038068391 -0.012048707 0.037981296 8 1 -0.001378080 0.002171670 0.000114411 9 6 0.038065240 0.012049166 0.037995739 10 1 -0.001377169 -0.002169976 0.000114985 11 1 -0.001086167 -0.000860294 -0.000875560 12 1 -0.001087439 0.000860587 -0.000875351 13 6 -0.002768268 0.000048185 -0.000431929 14 1 0.001599412 0.000058325 -0.000038915 15 1 -0.001626854 -0.000520230 0.001942960 16 8 0.003399796 -0.000002252 -0.009960600 17 6 0.006908198 -0.000090781 0.004520047 18 8 -0.001169516 0.002434551 -0.002557819 19 6 0.006902637 0.000088257 0.004520527 20 8 -0.001170612 -0.002435599 -0.002557311 21 6 -0.002769648 -0.000051471 -0.000433592 22 1 0.001598244 -0.000058375 -0.000038487 23 1 -0.001627359 0.000518832 0.001941880 ------------------------------------------------------------------- Cartesian Forces: Max 0.042794008 RMS 0.013878098 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 = 0.000004303 at pt 28 Maximum DWI gradient std dev = 0.001619275 at pt 47 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 2.32910 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.920030 -0.674363 1.441703 2 6 0 1.250808 -1.312871 0.155644 3 6 0 1.250502 1.312828 0.156191 4 6 0 0.919823 0.673698 1.441972 5 1 0 0.568145 -1.287295 2.280876 6 1 0 0.567738 1.286183 2.281386 7 6 0 -0.069553 -0.759142 -0.914448 8 1 0 0.115053 -1.268290 -1.879602 9 6 0 -0.069555 0.759184 -0.914347 10 1 0 0.115259 1.268457 -1.879390 11 1 0 1.206385 2.422019 0.162120 12 1 0 1.207029 -2.422078 0.161129 13 6 0 2.483458 -0.761462 -0.527892 14 1 0 2.485725 -1.137728 -1.586221 15 1 0 3.417338 -1.146622 -0.043271 16 8 0 -2.064983 0.000001 0.188320 17 6 0 -1.369661 -1.139924 -0.248758 18 8 0 -1.870342 -2.215256 0.042787 19 6 0 -1.369704 1.139942 -0.248765 20 8 0 -1.870418 2.215271 0.042740 21 6 0 2.483406 0.762038 -0.527374 22 1 0 2.485978 1.139035 -1.585439 23 1 0 3.417098 1.146939 -0.042184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473449 0.000000 3 C 2.389704 2.625699 0.000000 4 C 1.348061 2.389696 1.473455 0.000000 5 H 1.097141 2.232329 3.426447 2.161696 0.000000 6 H 2.161694 3.426433 2.232338 1.097141 2.573478 7 C 2.556934 1.787475 2.679902 2.929951 3.300864 8 H 3.468689 2.331127 3.477911 3.930880 4.185120 9 C 2.930069 2.679860 1.787490 2.557032 3.847620 10 H 3.930886 3.477656 2.331166 3.468790 4.903548 11 H 3.362576 3.735160 1.110084 2.185581 4.319199 12 H 2.185576 1.110084 3.735162 3.362569 2.487817 13 C 2.516188 1.513506 2.508152 2.895687 3.440073 14 H 3.440121 2.142379 3.250692 3.860475 4.319018 15 H 2.943590 2.181985 3.283878 3.428862 3.679585 16 O 3.306968 3.566394 3.566088 3.306747 3.601289 17 C 2.883936 2.657124 3.611818 3.374837 3.189962 18 O 3.481019 3.250941 4.711678 4.253092 3.437495 19 C 3.375243 3.612053 2.656945 2.884078 4.005724 20 O 4.253667 4.711962 3.250756 3.481342 4.819109 21 C 2.895627 2.508198 1.513500 2.516132 3.969163 22 H 3.860595 3.250978 2.142400 3.440145 4.951116 23 H 3.428471 3.283689 2.181973 2.943307 4.408927 6 7 8 9 10 6 H 0.000000 7 C 3.847447 0.000000 8 H 4.903476 1.106721 0.000000 9 C 3.300996 1.518326 2.253098 0.000000 10 H 4.185344 2.253093 2.536748 1.106718 0.000000 11 H 2.487826 3.592604 4.356376 2.356230 2.586315 12 H 4.319188 2.356244 2.586160 3.592596 4.356114 13 C 3.969241 2.582111 2.773686 2.996596 3.399336 14 H 4.951000 2.669092 2.392322 3.252560 3.390396 15 H 4.409398 3.614900 3.780476 4.068082 4.484157 16 O 3.600890 2.402943 3.261505 2.402908 3.261573 17 C 4.005139 1.509443 2.209186 2.395808 3.265616 18 O 4.818260 2.505875 2.921321 3.606416 4.446756 19 C 3.190099 2.395840 3.265535 1.509425 2.209201 20 O 3.437927 3.606447 4.446650 2.505856 2.921293 21 C 3.440007 2.996901 3.399978 2.582124 2.773540 22 H 4.318985 3.253312 3.391612 2.669344 2.392376 23 H 3.679296 4.068259 4.484745 3.614937 3.780507 11 12 13 14 15 11 H 0.000000 12 H 4.844097 0.000000 13 C 3.498797 2.204919 0.000000 14 H 4.167158 2.517509 1.123228 0.000000 15 H 4.203058 2.560085 1.120419 1.802408 0.000000 16 O 4.070467 4.071028 4.667022 5.015213 5.605731 17 C 4.415005 2.907105 3.881710 4.080786 4.791412 18 O 5.566400 3.086583 4.625448 4.773893 5.395271 19 C 2.906678 4.415378 4.305823 4.673425 5.309084 20 O 3.086051 5.566840 5.304978 5.733420 6.266585 21 C 2.204932 3.498824 1.523500 2.174919 2.179350 22 H 2.517414 4.167461 2.174925 2.276763 2.910316 23 H 2.560239 4.202812 2.179356 2.910534 2.293561 16 17 18 19 20 16 O 0.000000 17 C 1.404969 0.000000 18 O 2.228548 1.221482 0.000000 19 C 1.404964 2.279867 3.404849 0.000000 20 O 2.228558 3.404859 4.430527 1.221483 0.000000 21 C 4.666986 4.305951 5.305138 3.881609 4.625224 22 H 5.015462 4.674005 5.734101 4.080806 4.773619 23 H 5.605516 5.309000 6.266466 4.791262 5.395032 21 22 23 21 C 0.000000 22 H 1.123225 0.000000 23 H 1.120420 1.802411 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): 1.2828875 0.8822957 0.6627068 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 471.3726066361 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.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) = -0.113281097447 A.U. after 12 cycles NFock= 11 Conv=0.66D-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=9.83D-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=9.71D-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 -0.000984445 0.001815020 -0.000448047 2 6 -0.043194835 0.015319793 -0.036621425 3 6 -0.043179614 -0.015315508 -0.036632394 4 6 -0.000983434 -0.001812276 -0.000451352 5 1 0.003920665 -0.000865645 0.000686202 6 1 0.003920784 0.000867014 0.000686401 7 6 0.037901921 -0.011331475 0.038431356 8 1 -0.001088320 0.002163460 0.000383588 9 6 0.037899134 0.011332690 0.038446131 10 1 -0.001087528 -0.002161764 0.000384157 11 1 -0.001201846 -0.000900966 -0.000978235 12 1 -0.001203187 0.000901259 -0.000977996 13 6 -0.003537202 0.000073785 -0.000482788 14 1 0.001676640 0.000018667 -0.000004818 15 1 -0.001798886 -0.000529883 0.002091403 16 8 0.003601786 -0.000002418 -0.010742683 17 6 0.007638857 -0.000073269 0.005209519 18 8 -0.001134857 0.002620512 -0.002895499 19 6 0.007633056 0.000070683 0.005210113 20 8 -0.001136221 -0.002621659 -0.002895031 21 6 -0.003538488 -0.000077577 -0.000484531 22 1 0.001675436 -0.000018766 -0.000004336 23 1 -0.001799414 0.000528324 0.002090266 ------------------------------------------------------------------- Cartesian Forces: Max 0.043194835 RMS 0.013939431 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= -0.0026794441 Current lowest Hessian eigenvalue = 0.0002555747 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005286 at pt 28 Maximum DWI gradient std dev = 0.001435460 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 2.58790 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.919756 -0.673801 1.441412 2 6 0 1.236445 -1.307774 0.143554 3 6 0 1.236144 1.307732 0.144097 4 6 0 0.919549 0.673137 1.441680 5 1 0 0.583816 -1.290842 2.283534 6 1 0 0.583410 1.289736 2.284045 7 6 0 -0.057042 -0.762780 -0.901628 8 1 0 0.111304 -1.259892 -1.877894 9 6 0 -0.057045 0.762822 -0.901521 10 1 0 0.111513 1.260065 -1.877680 11 1 0 1.201415 2.418461 0.158069 12 1 0 1.202054 -2.418519 0.157078 13 6 0 2.482153 -0.761431 -0.528057 14 1 0 2.492494 -1.137749 -1.586205 15 1 0 3.409956 -1.148741 -0.034684 16 8 0 -2.064059 0.000000 0.185545 17 6 0 -1.367008 -1.139948 -0.246914 18 8 0 -1.870619 -2.214581 0.042023 19 6 0 -1.367053 1.139965 -0.246921 20 8 0 -1.870695 2.214595 0.041976 21 6 0 2.482100 0.762006 -0.527540 22 1 0 2.492741 1.139055 -1.585421 23 1 0 3.409714 1.149052 -0.033601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478732 0.000000 3 C 2.389477 2.615506 0.000000 4 C 1.346938 2.389469 1.478738 0.000000 5 H 1.096706 2.237348 3.428602 2.163018 0.000000 6 H 2.163016 3.428588 2.237357 1.096706 2.580578 7 C 2.540057 1.750009 2.655727 2.916621 3.291627 8 H 3.466250 2.313976 3.456357 3.925485 4.188282 9 C 2.916738 2.655685 1.750023 2.540152 3.843542 10 H 3.925490 3.456104 2.314011 3.466346 4.903662 11 H 3.359820 3.726428 1.111360 2.184780 4.319486 12 H 2.184776 1.111359 3.726429 3.359813 2.485093 13 C 2.515467 1.517017 2.507143 2.894750 3.433512 14 H 3.443141 2.144443 3.248498 3.862842 4.317565 15 H 2.933517 2.186598 3.285070 3.420675 3.658059 16 O 3.306715 3.550403 3.550101 3.306495 3.616501 17 C 2.880457 2.637915 3.594500 3.371494 3.198696 18 O 3.481162 3.238279 4.697774 4.252410 3.449916 19 C 3.371901 3.594732 2.637740 2.880600 4.014713 20 O 4.252985 4.698055 3.238098 3.481484 4.830870 21 C 2.894691 2.507192 1.517010 2.515410 3.964821 22 H 3.862959 3.248786 2.144463 3.443161 4.951486 23 H 3.420285 3.284886 2.186587 2.933235 4.394075 6 7 8 9 10 6 H 0.000000 7 C 3.843372 0.000000 8 H 4.903593 1.108403 0.000000 9 C 3.291755 1.525601 2.252335 0.000000 10 H 4.188499 2.252330 2.519957 1.108399 0.000000 11 H 2.485101 3.581475 4.343243 2.334007 2.583416 12 H 4.319475 2.334021 2.583266 3.581465 4.342983 13 C 3.964900 2.566528 2.773346 2.985021 3.395270 14 H 4.951376 2.666342 2.402096 3.252862 3.391687 15 H 4.394547 3.594529 3.780329 4.052848 4.480927 16 O 3.616105 2.406635 3.252277 2.406598 3.252349 17 C 4.014131 1.512255 2.204515 2.401051 3.256606 18 O 4.830027 2.507442 2.919851 3.611683 4.437034 19 C 3.198832 2.401085 3.256520 1.512237 2.204531 20 O 3.450344 3.611715 4.436922 2.507421 2.919821 21 C 3.433443 2.985324 3.395910 2.566538 2.773197 22 H 4.317525 3.253605 3.392894 2.666586 2.402146 23 H 3.657769 4.053020 4.481510 3.594562 3.780354 11 12 13 14 15 11 H 0.000000 12 H 4.836980 0.000000 13 C 3.496108 2.203180 0.000000 14 H 4.166054 2.518857 1.123120 0.000000 15 H 4.199969 2.554200 1.119931 1.802519 0.000000 16 O 4.063622 4.064177 4.664445 5.019536 5.597584 17 C 4.407162 2.897936 3.877932 4.085273 4.781685 18 O 5.560210 3.081582 4.624204 4.779900 5.387613 19 C 2.897515 4.407532 4.302410 4.677367 5.301230 20 O 3.081055 5.560646 5.303674 5.738171 6.261245 21 C 2.203192 3.496135 1.523437 2.174845 2.180545 22 H 2.518761 4.166355 2.174852 2.276805 2.912058 23 H 2.554353 4.199724 2.180551 2.912273 2.297793 16 17 18 19 20 16 O 0.000000 17 C 1.404415 0.000000 18 O 2.227641 1.221452 0.000000 19 C 1.404409 2.279913 3.404416 0.000000 20 O 2.227652 3.404427 4.429176 1.221453 0.000000 21 C 4.664408 4.302536 5.303832 3.877832 4.623980 22 H 5.019780 4.677940 5.738847 4.085290 4.779622 23 H 5.597369 5.301141 6.261123 4.781536 5.387376 21 22 23 21 C 0.000000 22 H 1.123117 0.000000 23 H 1.119932 1.802522 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): 1.2863010 0.8853606 0.6641340 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 471.7880190337 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.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) = -0.122104529227 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.68D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.16D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.79D-04 Max=4.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=5.48D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.84D-05 Max=1.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=3.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.81D-07 Max=5.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.97D-08 Max=7.46D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.66D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=1.81D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000664851 0.001440740 -0.001237626 2 6 -0.042379329 0.015004012 -0.035390961 3 6 -0.042364510 -0.015000120 -0.035402028 4 6 -0.000663805 -0.001437512 -0.001240783 5 1 0.003982126 -0.000867089 0.000571094 6 1 0.003982232 0.000868534 0.000571265 7 6 0.036589719 -0.010379337 0.037861664 8 1 -0.000819714 0.002123077 0.000601008 9 6 0.036587490 0.010381398 0.037876488 10 1 -0.000819032 -0.002121381 0.000601580 11 1 -0.001292282 -0.000907766 -0.001055812 12 1 -0.001293678 0.000908051 -0.001055556 13 6 -0.004248897 0.000095194 -0.000504856 14 1 0.001724163 -0.000024132 0.000035943 15 1 -0.001943760 -0.000524857 0.002207609 16 8 0.003779548 -0.000002572 -0.011401875 17 6 0.008233792 -0.000061860 0.005815953 18 8 -0.001071961 0.002763037 -0.003203201 19 6 0.008227834 0.000059236 0.005816694 20 8 -0.001073622 -0.002764270 -0.003202774 21 6 -0.004250107 -0.000099513 -0.000506703 22 1 0.001722939 0.000023962 0.000036457 23 1 -0.001944293 0.000523165 0.002206422 ------------------------------------------------------------------- Cartesian Forces: Max 0.042379329 RMS 0.013627575 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 = 0.000006520 at pt 19 Maximum DWI gradient std dev = 0.001400219 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 2.84671 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.919593 -0.673342 1.440856 2 6 0 1.222078 -1.302704 0.131637 3 6 0 1.221782 1.302663 0.132176 4 6 0 0.919387 0.672679 1.441123 5 1 0 0.600196 -1.294497 2.285814 6 1 0 0.599789 1.293396 2.286326 7 6 0 -0.044753 -0.766172 -0.888742 8 1 0 0.108460 -1.251414 -1.875328 9 6 0 -0.044756 0.766215 -0.888630 10 1 0 0.108672 1.251595 -1.875111 11 1 0 1.195956 2.414826 0.153612 12 1 0 1.196589 -2.414883 0.152623 13 6 0 2.480567 -0.761393 -0.528229 14 1 0 2.499635 -1.137955 -1.586013 15 1 0 3.401794 -1.150883 -0.025379 16 8 0 -2.063062 -0.000001 0.182516 17 6 0 -1.364083 -1.139970 -0.244811 18 8 0 -1.870887 -2.213851 0.041156 19 6 0 -1.364130 1.139987 -0.244817 20 8 0 -1.870964 2.213865 0.041109 21 6 0 2.480514 0.761966 -0.527712 22 1 0 2.499878 1.139261 -1.585227 23 1 0 3.401550 1.151187 -0.024301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483795 0.000000 3 C 2.389259 2.605366 0.000000 4 C 1.346021 2.389249 1.483801 0.000000 5 H 1.096267 2.242160 3.430709 2.164525 0.000000 6 H 2.164522 3.430694 2.242169 1.096267 2.587894 7 C 2.523016 1.712863 2.631817 2.903124 3.282209 8 H 3.462540 2.295797 3.434075 3.919003 4.190318 9 C 2.903240 2.631775 1.712874 2.523107 3.839218 10 H 3.919007 3.433825 2.295828 3.462631 4.902804 11 H 3.357105 3.717686 1.112669 2.183862 4.319756 12 H 2.183858 1.112669 3.717687 3.357098 2.482228 13 C 2.514296 1.520604 2.506193 2.893474 3.426198 14 H 3.445916 2.147002 3.246798 3.865117 4.315486 15 H 2.922193 2.190632 3.285904 3.411502 3.634720 16 O 3.306515 3.534369 3.534072 3.306296 3.632151 17 C 2.876524 2.618477 3.577048 3.367834 3.207231 18 O 3.481251 3.225648 4.683882 4.251775 3.462651 19 C 3.368241 3.577279 2.618306 2.876668 4.023603 20 O 4.252349 4.684160 3.225470 3.481573 4.842926 21 C 2.893414 2.506245 1.520596 2.514239 3.959870 22 H 3.865231 3.247089 2.147022 3.445931 4.951457 23 H 3.411114 3.285726 2.190621 2.921911 4.377851 6 7 8 9 10 6 H 0.000000 7 C 3.839051 0.000000 8 H 4.902737 1.110084 0.000000 9 C 3.282332 1.532387 2.251195 0.000000 10 H 4.190525 2.251188 2.503010 1.110080 0.000000 11 H 2.482234 3.569959 4.329037 2.311612 2.578955 12 H 4.319745 2.311627 2.578812 3.569948 4.328780 13 C 3.959950 2.550928 2.771587 2.973337 3.390001 14 H 4.951353 2.664267 2.411285 3.253634 3.392674 15 H 4.378323 3.573805 3.778687 4.037224 4.476390 16 O 3.631758 2.410018 3.242879 2.409979 3.242954 17 C 4.023024 1.514927 2.199861 2.405966 3.247533 18 O 4.842088 2.509034 2.918391 3.616636 4.427195 19 C 3.207366 2.406000 3.247443 1.514909 2.199877 20 O 3.463074 3.616669 4.427077 2.509012 2.918359 21 C 3.426128 2.973638 3.390636 2.550935 2.771436 22 H 4.315439 3.254367 3.393872 2.664502 2.411331 23 H 3.634430 4.037391 4.476967 3.573834 3.778707 11 12 13 14 15 11 H 0.000000 12 H 4.829709 0.000000 13 C 3.493351 2.201406 0.000000 14 H 4.165108 2.520184 1.122974 0.000000 15 H 4.196670 2.548001 1.119473 1.802676 0.000000 16 O 4.056281 4.056831 4.661485 5.024026 5.588596 17 C 4.398763 2.887974 3.873626 4.089883 4.770938 18 O 5.553632 3.076077 4.622660 4.786094 5.379173 19 C 2.887559 4.399129 4.298519 4.681507 5.292473 20 O 3.075555 5.554064 5.302087 5.743201 6.255232 21 C 2.201417 3.493378 1.523360 2.174872 2.181763 22 H 2.520088 4.165407 2.174880 2.277216 2.913990 23 H 2.548153 4.196428 2.181768 2.914201 2.302070 16 17 18 19 20 16 O 0.000000 17 C 1.403820 0.000000 18 O 2.226667 1.221412 0.000000 19 C 1.403813 2.279957 3.403941 0.000000 20 O 2.226679 3.403953 4.427717 1.221413 0.000000 21 C 4.661448 4.298642 5.302244 3.873527 4.622437 22 H 5.024266 4.682072 5.743872 4.089897 4.785812 23 H 5.588379 5.292379 6.255106 4.770792 5.378937 21 22 23 21 C 0.000000 22 H 1.122972 0.000000 23 H 1.119474 1.802678 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): 1.2898351 0.8885409 0.6656092 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 472.2269416925 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.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) = -0.130611246692 A.U. after 12 cycles NFock= 11 Conv=0.50D-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 -0.000287717 0.001113459 -0.001902139 2 6 -0.040071915 0.014037274 -0.032994424 3 6 -0.040057873 -0.014033836 -0.033005097 4 6 -0.000286642 -0.001109789 -0.001905111 5 1 0.003985607 -0.000850198 0.000450516 6 1 0.003985703 0.000851699 0.000450656 7 6 0.033876866 -0.009107726 0.036020631 8 1 -0.000582535 0.002044583 0.000753318 9 6 0.033875347 0.009110713 0.036035069 10 1 -0.000581946 -0.002042891 0.000753895 11 1 -0.001349862 -0.000871543 -0.001102090 12 1 -0.001351298 0.000871813 -0.001101835 13 6 -0.004865692 0.000109309 -0.000486693 14 1 0.001736335 -0.000069106 0.000083516 15 1 -0.002049762 -0.000500984 0.002282496 16 8 0.003906229 -0.000002703 -0.011903910 17 6 0.008639984 -0.000061224 0.006313741 18 8 -0.000985395 0.002847890 -0.003467109 19 6 0.008633962 0.000058603 0.006314657 20 8 -0.000987386 -0.002849206 -0.003466727 21 6 -0.004866831 -0.000114173 -0.000488671 22 1 0.001735108 0.000068843 0.000084043 23 1 -0.002050286 0.000499192 0.002281267 ------------------------------------------------------------------- Cartesian Forces: Max 0.040071915 RMS 0.012854887 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 = 0.000007861 at pt 19 Maximum DWI gradient std dev = 0.001534058 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 3.10551 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.919575 -0.672964 1.440034 2 6 0 1.207751 -1.297730 0.119920 3 6 0 1.207460 1.297691 0.120455 4 6 0 0.919369 0.672302 1.440300 5 1 0 0.617718 -1.298325 2.287758 6 1 0 0.617312 1.297232 2.288271 7 6 0 -0.032797 -0.769290 -0.875802 8 1 0 0.106357 -1.242716 -1.872036 9 6 0 -0.032801 0.769335 -0.875685 10 1 0 0.106571 1.242905 -1.871816 11 1 0 1.189904 2.411179 0.148685 12 1 0 1.190531 -2.411234 0.147697 13 6 0 2.478649 -0.761348 -0.528396 14 1 0 2.507298 -1.138384 -1.585591 15 1 0 3.392655 -1.153038 -0.015115 16 8 0 -2.061964 -0.000001 0.179137 17 6 0 -1.360821 -1.139997 -0.242382 18 8 0 -1.871149 -2.213052 0.040155 19 6 0 -1.360871 1.140013 -0.242388 20 8 0 -1.871226 2.213065 0.040108 21 6 0 2.478596 0.761920 -0.527880 22 1 0 2.507535 1.139688 -1.584802 23 1 0 3.392408 1.153334 -0.014043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488650 0.000000 3 C 2.389068 2.595421 0.000000 4 C 1.345265 2.389057 1.488656 0.000000 5 H 1.095824 2.246700 3.432827 2.166230 0.000000 6 H 2.166227 3.432811 2.246708 1.095824 2.595557 7 C 2.505871 1.676208 2.608290 2.889487 3.272792 8 H 3.457708 2.276837 3.411175 3.911502 4.191476 9 C 2.889602 2.608248 1.676217 2.505958 3.834810 10 H 3.911506 3.410929 2.276863 3.457794 4.901141 11 H 3.354489 3.709064 1.113984 2.182923 4.320122 12 H 2.182919 1.113984 3.709064 3.354481 2.479222 13 C 2.512617 1.524205 2.505309 2.891794 3.417914 14 H 3.448461 2.150112 3.245710 3.867314 4.312647 15 H 2.909305 2.193849 3.286264 3.401065 3.608962 16 O 3.306405 3.518329 3.518037 3.306186 3.648647 17 C 2.872081 2.598789 3.559500 3.363794 3.215788 18 O 3.481332 3.213068 4.670074 4.251195 3.476047 19 C 3.364202 3.559730 2.598623 2.872226 4.032610 20 O 4.251768 4.670349 3.212892 3.481653 4.855579 21 C 2.891734 2.505364 1.524196 2.512559 3.954149 22 H 3.867423 3.246002 2.150131 3.448473 4.950964 23 H 3.400677 3.286090 2.193838 2.909025 4.359796 6 7 8 9 10 6 H 0.000000 7 C 3.834646 0.000000 8 H 4.901078 1.111745 0.000000 9 C 3.272910 1.538625 2.249540 0.000000 10 H 4.191674 2.249532 2.485621 1.111742 0.000000 11 H 2.479227 3.558083 4.313738 2.289103 2.573111 12 H 4.320111 2.289118 2.572973 3.558071 4.313483 13 C 3.954231 2.535373 2.768547 2.961585 3.383573 14 H 4.950866 2.663102 2.420218 3.255067 3.393516 15 H 4.360268 3.552713 3.775705 4.021175 4.470596 16 O 3.648257 2.412927 3.233151 2.412888 3.233229 17 C 4.032034 1.517331 2.195207 2.410448 3.238290 18 O 4.854745 2.510570 2.916943 3.621176 4.417086 19 C 3.215922 2.410484 3.238195 1.517312 2.195225 20 O 3.476465 3.621210 4.416963 2.510547 2.916908 21 C 3.417842 2.961883 3.384204 2.535377 2.768395 22 H 4.312593 3.255790 3.394704 2.663328 2.420260 23 H 3.608672 4.021336 4.471166 3.552737 3.775721 11 12 13 14 15 11 H 0.000000 12 H 4.822413 0.000000 13 C 3.490592 2.199653 0.000000 14 H 4.164449 2.521569 1.122781 0.000000 15 H 4.193160 2.541440 1.119055 1.802905 0.000000 16 O 4.048377 4.048920 4.658049 5.028750 5.578538 17 C 4.389759 2.877082 3.868684 4.094699 4.758924 18 O 5.546650 3.069972 4.620762 4.792573 5.369760 19 C 2.876674 4.390122 4.294053 4.685938 5.282588 20 O 3.069455 5.547079 5.300166 5.748616 6.248372 21 C 2.199664 3.490619 1.523268 2.175024 2.183002 22 H 2.521472 4.164746 2.175033 2.278073 2.916153 23 H 2.541590 4.192919 2.183008 2.916360 2.306373 16 17 18 19 20 16 O 0.000000 17 C 1.403164 0.000000 18 O 2.225605 1.221355 0.000000 19 C 1.403156 2.280010 3.403418 0.000000 20 O 2.225618 3.403431 4.426117 1.221355 0.000000 21 C 4.658012 4.294173 5.300321 3.868587 4.620540 22 H 5.028985 4.686495 5.749281 4.094709 4.792288 23 H 5.578322 5.282489 6.248242 4.758779 5.369526 21 22 23 21 C 0.000000 22 H 1.122778 0.000000 23 H 1.119056 1.802906 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): 1.2934872 0.8918516 0.6671395 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 472.6909539003 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.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) = -0.138491352370 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.30D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=5.31D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.40D-05 Max=5.55D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=1.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=2.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.53D-07 Max=5.25D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.63D-08 Max=7.81D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.57D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=1.71D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172460 0.000818761 -0.002401977 2 6 -0.036003593 0.012300965 -0.029227859 3 6 -0.035990677 -0.012298005 -0.029237461 4 6 0.000173568 -0.000814710 -0.002404694 5 1 0.003916185 -0.000807231 0.000329504 6 1 0.003916279 0.000808762 0.000329612 7 6 0.029528249 -0.007443347 0.032651702 8 1 -0.000386526 0.001916953 0.000826378 9 6 0.029527519 0.007447295 0.032665128 10 1 -0.000386018 -0.001915271 0.000826955 11 1 -0.001363949 -0.000782115 -0.001108245 12 1 -0.001365405 0.000782365 -0.001108016 13 6 -0.005338137 0.000110523 -0.000410371 14 1 0.001704012 -0.000115097 0.000138121 15 1 -0.002099484 -0.000451631 0.002301368 16 8 0.003935992 -0.000002814 -0.012192323 17 6 0.008782777 -0.000076501 0.006664039 18 8 -0.000880667 0.002851738 -0.003666792 19 6 0.008776812 0.000073945 0.006665140 20 8 -0.000883033 -0.002853137 -0.003666444 21 6 -0.005339191 -0.000115946 -0.000412499 22 1 0.001702805 0.000114716 0.000138631 23 1 -0.002099978 0.000449783 0.002300103 ------------------------------------------------------------------- Cartesian Forces: Max 0.036003593 RMS 0.011539169 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 = 0.000009132 at pt 19 Maximum DWI gradient std dev = 0.001894623 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 3.36430 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.919777 -0.672652 1.438922 2 6 0 1.193539 -1.292971 0.108468 3 6 0 1.193254 1.292932 0.109000 4 6 0 0.919571 0.671992 1.439187 5 1 0 0.637111 -1.302416 2.289425 6 1 0 0.636706 1.301330 2.289938 7 6 0 -0.021374 -0.772055 -0.862834 8 1 0 0.104823 -1.233598 -1.868133 9 6 0 -0.021378 0.772101 -0.862711 10 1 0 0.105040 1.233795 -1.867911 11 1 0 1.183070 2.407626 0.143163 12 1 0 1.183690 -2.407681 0.142176 13 6 0 2.476300 -0.761300 -0.528537 14 1 0 2.515735 -1.139114 -1.584834 15 1 0 3.382205 -1.155171 -0.003480 16 8 0 -2.060728 -0.000002 0.175235 17 6 0 -1.357113 -1.140039 -0.239502 18 8 0 -1.871413 -2.212157 0.038964 19 6 0 -1.357165 1.140053 -0.239508 20 8 0 -1.871491 2.212170 0.038917 21 6 0 2.476246 0.761869 -0.528022 22 1 0 2.515966 1.140416 -1.584043 23 1 0 3.381956 1.155457 -0.002414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493268 0.000000 3 C 2.388935 2.585903 0.000000 4 C 1.344644 2.388922 1.493274 0.000000 5 H 1.095380 2.250839 3.435023 2.168174 0.000000 6 H 2.168171 3.435007 2.250846 1.095380 2.603746 7 C 2.488720 1.640365 2.585334 2.875752 3.263682 8 H 3.451873 2.257384 3.387786 3.903006 4.192059 9 C 2.875866 2.585293 1.640371 2.488803 3.830561 10 H 3.903010 3.387544 2.257406 3.451953 4.898868 11 H 3.352079 3.700774 1.115264 2.182094 4.320755 12 H 2.182092 1.115263 3.700774 3.352071 2.476093 13 C 2.510282 1.527718 2.504502 2.889579 3.408274 14 H 3.450764 2.153867 3.245440 3.869437 4.308802 15 H 2.894288 2.195855 3.285935 3.388861 3.579754 16 O 3.306474 3.502353 3.502065 3.306257 3.666663 17 C 2.867017 2.578817 3.541916 3.359277 3.224713 18 O 3.481480 3.200573 4.656473 4.250710 3.490688 19 C 3.359686 3.542144 2.578655 2.867163 4.042066 20 O 4.251282 4.656744 3.200402 3.481801 4.869312 21 C 2.889518 2.504560 1.527708 2.510223 3.947366 22 H 3.869542 3.245732 2.153885 3.450770 4.949877 23 H 3.388475 3.285766 2.195844 2.894009 4.339106 6 7 8 9 10 6 H 0.000000 7 C 3.830400 0.000000 8 H 4.898808 1.113362 0.000000 9 C 3.263795 1.544156 2.247139 0.000000 10 H 4.192247 2.247130 2.467393 1.113359 0.000000 11 H 2.476096 3.545855 4.297260 2.266588 2.566018 12 H 4.320745 2.266605 2.565885 3.545843 4.297008 13 C 3.947449 2.519969 2.764324 2.949812 3.375974 14 H 4.949785 2.663258 2.429338 3.257476 3.394449 15 H 4.339577 3.531235 3.771514 4.004627 4.463527 16 O 3.666277 2.415080 3.222843 2.415041 3.222925 17 C 4.041493 1.519260 2.190536 2.414302 3.228729 18 O 4.868484 2.511927 2.915494 3.625113 4.406486 19 C 3.224845 2.414338 3.228630 1.519242 2.190554 20 O 3.491100 3.625146 4.406357 2.511902 2.915456 21 C 3.408199 2.950107 3.376601 2.519970 2.764170 22 H 4.308740 3.258187 3.395624 2.663474 2.429376 23 H 3.579463 4.004782 4.464090 3.531254 3.771525 11 12 13 14 15 11 H 0.000000 12 H 4.815307 0.000000 13 C 3.487939 2.198013 0.000000 14 H 4.164293 2.523127 1.122525 0.000000 15 H 4.189418 2.534456 1.118697 1.803249 0.000000 16 O 4.039793 4.040329 4.653975 5.033828 5.567035 17 C 4.380056 2.865009 3.862905 4.099862 4.745216 18 O 5.539235 3.063093 4.618403 4.799501 5.359061 19 C 2.864607 4.380416 4.288838 4.690827 5.271185 20 O 3.062584 5.539659 5.297813 5.754601 6.240362 21 C 2.198023 3.487967 1.523170 2.175350 2.184250 22 H 2.523029 4.164586 2.175360 2.279530 2.918607 23 H 2.534604 4.189180 2.184257 2.918809 2.310628 16 17 18 19 20 16 O 0.000000 17 C 1.402413 0.000000 18 O 2.224418 1.221264 0.000000 19 C 1.402404 2.280092 3.402838 0.000000 20 O 2.224433 3.402853 4.424327 1.221265 0.000000 21 C 4.653938 4.288955 5.297966 3.862810 4.618182 22 H 5.034058 4.691375 5.755258 4.099868 4.799213 23 H 5.566817 5.271080 6.240226 4.745073 5.358830 21 22 23 21 C 0.000000 22 H 1.122522 0.000000 23 H 1.118698 1.803251 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): 1.2972604 0.8953210 0.6687372 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 473.1831397833 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.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) = -0.145391825014 A.U. after 12 cycles NFock= 11 Conv=0.42D-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=7.54D-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 0.000752687 0.000543991 -0.002679939 2 6 -0.029983662 0.009713557 -0.023958924 3 6 -0.029972157 -0.009711037 -0.023966611 4 6 0.000753847 -0.000539643 -0.002682271 5 1 0.003748069 -0.000724985 0.000213594 6 1 0.003748167 0.000726503 0.000213668 7 6 0.023412691 -0.005362466 0.027541757 8 1 -0.000243138 0.001722888 0.000805498 9 6 0.023412705 0.005367357 0.027553383 10 1 -0.000242698 -0.001721236 0.000806058 11 1 -0.001318727 -0.000630179 -0.001060979 12 1 -0.001320175 0.000630407 -0.001060805 13 6 -0.005592957 0.000089421 -0.000247837 14 1 0.001612414 -0.000159895 0.000199741 15 1 -0.002066151 -0.000366953 0.002239664 16 8 0.003790547 -0.000002886 -0.012170655 17 6 0.008549042 -0.000113151 0.006800976 18 8 -0.000765885 0.002734767 -0.003768665 19 6 0.008543278 0.000110721 0.006802255 20 8 -0.000768684 -0.002736243 -0.003768340 21 6 -0.005593891 -0.000095414 -0.000250139 22 1 0.001611260 0.000159368 0.000200198 23 1 -0.002066580 0.000365109 0.002238372 ------------------------------------------------------------------- Cartesian Forces: Max 0.029983662 RMS 0.009629212 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 = 0.000010066 at pt 19 Maximum DWI gradient std dev = 0.002636578 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25875 NET REACTION COORDINATE UP TO THIS POINT = 3.62305 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.920386 -0.672404 1.437464 2 6 0 1.179598 -1.288655 0.097434 3 6 0 1.179318 1.288618 0.097962 4 6 0 0.920181 0.671747 1.437727 5 1 0 0.659669 -1.306872 2.290918 6 1 0 0.659264 1.305795 2.291431 7 6 0 -0.010876 -0.774299 -0.849927 8 1 0 0.103614 -1.223790 -1.863758 9 6 0 -0.010880 0.774348 -0.849799 10 1 0 0.103834 1.223997 -1.863532 11 1 0 1.175127 2.404384 0.136833 12 1 0 1.175738 -2.404437 0.135847 13 6 0 2.473325 -0.761259 -0.528590 14 1 0 2.525379 -1.140303 -1.583532 15 1 0 3.369891 -1.157154 0.010253 16 8 0 -2.059312 -0.000004 0.170489 17 6 0 -1.352771 -1.140116 -0.235937 18 8 0 -1.871697 -2.211131 0.037473 19 6 0 -1.352826 1.140129 -0.235942 20 8 0 -1.871777 2.211144 0.037426 21 6 0 2.473270 0.761825 -0.528076 22 1 0 2.525603 1.141601 -1.582738 23 1 0 3.369639 1.157428 0.011311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497543 0.000000 3 C 2.388916 2.577274 0.000000 4 C 1.344151 2.388903 1.497549 0.000000 5 H 1.094946 2.254335 3.437391 2.170422 0.000000 6 H 2.170419 3.437374 2.254342 1.094946 2.612667 7 C 2.471798 1.606016 2.563335 2.862040 3.255483 8 H 3.445171 2.237906 3.364176 3.893539 4.192544 9 C 2.862153 2.563293 1.606019 2.471877 3.826907 10 H 3.893542 3.363938 2.237923 3.445245 4.896295 11 H 3.350099 3.693253 1.116451 2.181595 4.321944 12 H 2.181593 1.116450 3.693252 3.350091 2.472915 13 C 2.506967 1.530942 2.503801 2.886549 3.396567 14 H 3.452730 2.158421 3.246377 3.871458 4.303485 15 H 2.876106 2.195968 3.284525 3.373964 3.545300 16 O 3.306955 3.486617 3.486335 3.306739 3.687409 17 C 2.861166 2.558534 3.524446 3.354148 3.234613 18 O 3.481865 3.188254 4.643339 4.250445 3.507637 19 C 3.354558 3.524671 2.558378 2.861313 4.052527 20 O 4.251015 4.643607 3.188087 3.482185 4.884964 21 C 2.886488 2.503861 1.530931 2.506907 3.938957 22 H 3.871557 3.246668 2.158437 3.452731 4.947923 23 H 3.373580 3.284360 2.195956 2.875829 4.314316 6 7 8 9 10 6 H 0.000000 7 C 3.826749 0.000000 8 H 4.896238 1.114901 0.000000 9 C 3.255589 1.548647 2.243608 0.000000 10 H 4.192721 2.243600 2.447788 1.114898 0.000000 11 H 2.472914 3.533317 4.279504 2.244343 2.557820 12 H 4.321934 2.244361 2.557693 3.533304 4.279256 13 C 3.939042 2.504932 2.759010 2.938118 3.367165 14 H 4.947840 2.665469 2.439352 3.261420 3.395909 15 H 4.314787 3.509426 3.766287 3.987480 4.455118 16 O 3.687027 2.415961 3.211551 2.415922 3.211638 17 C 4.051958 1.520358 2.185832 2.417162 3.218663 18 O 4.884144 2.512891 2.913997 3.628082 4.395071 19 C 3.234744 2.417197 3.218559 1.520341 2.185850 20 O 3.508043 3.628114 4.394934 2.512864 2.913955 21 C 3.396490 2.938409 3.367786 2.504928 2.758854 22 H 4.303414 3.262118 3.397069 2.665675 2.439385 23 H 3.545010 3.987629 4.455670 3.509440 3.766291 11 12 13 14 15 11 H 0.000000 12 H 4.808822 0.000000 13 C 3.485600 2.196644 0.000000 14 H 4.165051 2.525041 1.122179 0.000000 15 H 4.185399 2.527014 1.118443 1.803783 0.000000 16 O 4.030361 4.030887 4.648980 5.039470 5.553460 17 C 4.369521 2.851331 3.855929 4.105614 4.729105 18 O 5.531364 3.055144 4.615384 4.807142 5.346574 19 C 2.850938 4.369876 4.282564 4.696472 5.257583 20 O 3.054643 5.531783 5.294852 5.761482 6.230669 21 C 2.196653 3.485628 1.523084 2.175958 2.185453 22 H 2.524943 4.165341 2.175968 2.281904 2.921423 23 H 2.527160 4.185164 2.185459 2.921621 2.314582 16 17 18 19 20 16 O 0.000000 17 C 1.401513 0.000000 18 O 2.223056 1.221110 0.000000 19 C 1.401503 2.280245 3.402194 0.000000 20 O 2.223072 3.402210 4.422275 1.221111 0.000000 21 C 4.648944 4.282677 5.295003 3.855836 4.615165 22 H 5.039694 4.697009 5.762130 4.105615 4.806850 23 H 5.553242 5.257471 6.230528 4.728965 5.346348 21 22 23 21 C 0.000000 22 H 1.122177 0.000000 23 H 1.118444 1.803784 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): 1.3011516 0.8989919 0.6704162 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 473.7073020438 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.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) = -0.150949693384 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9968 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.34D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=5.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.76D-05 Max=1.89D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.82D-06 Max=2.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=5.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.31D-08 Max=7.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.52D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.25D-09 Max=1.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001505591 0.000278098 -0.002646024 2 6 -0.022055305 0.006308115 -0.017254075 3 6 -0.022045444 -0.006305923 -0.017258958 4 6 0.001506840 -0.000273576 -0.002647768 5 1 0.003436373 -0.000580941 0.000108318 6 1 0.003436491 0.000582378 0.000108358 7 6 0.015685396 -0.002970131 0.020628575 8 1 -0.000166994 0.001436452 0.000678752 9 6 0.015685967 0.002975856 0.020637553 10 1 -0.000166623 -0.001434864 0.000679265 11 1 -0.001189914 -0.000412915 -0.000939751 12 1 -0.001191326 0.000413122 -0.000939670 13 6 -0.005507412 0.000031776 0.000043245 14 1 0.001436966 -0.000197967 0.000267298 15 1 -0.001907104 -0.000233785 0.002054541 16 8 0.003329203 -0.000002898 -0.011662769 17 6 0.007753690 -0.000175474 0.006601316 18 8 -0.000655886 0.002425664 -0.003711453 19 6 0.007748352 0.000173292 0.006602752 20 8 -0.000659209 -0.002427232 -0.003711131 21 6 -0.005508150 -0.000038346 0.000040749 22 1 0.001435906 0.000197261 0.000267645 23 1 -0.001907410 0.000232039 0.002053231 ------------------------------------------------------------------- Cartesian Forces: Max 0.022055305 RMS 0.007160040 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 = 0.000010167 at pt 19 Maximum DWI gradient std dev = 0.004178598 at pt 73 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25861 NET REACTION COORDINATE UP TO THIS POINT = 3.88166 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.921928 -0.672236 1.435560 2 6 0 1.166341 -1.285322 0.087231 3 6 0 1.166068 1.285286 0.087756 4 6 0 0.921724 0.671581 1.435822 5 1 0 0.687857 -1.311709 2.292506 6 1 0 0.687453 1.310644 2.293020 7 6 0 -0.002179 -0.775689 -0.837434 8 1 0 0.102205 -1.213026 -1.859185 9 6 0 -0.002182 0.775742 -0.837300 10 1 0 0.102427 1.213247 -1.858954 11 1 0 1.165538 2.401964 0.129405 12 1 0 1.166137 -2.402016 0.128419 13 6 0 2.469354 -0.761257 -0.528373 14 1 0 2.536949 -1.142296 -1.581202 15 1 0 3.354862 -1.158552 0.027345 16 8 0 -2.057727 -0.000005 0.164259 17 6 0 -1.347521 -1.140278 -0.231236 18 8 0 -1.872051 -2.209944 0.035464 19 6 0 -1.347579 1.140290 -0.231239 20 8 0 -1.872132 2.209956 0.035417 21 6 0 2.469299 0.761817 -0.527861 22 1 0 2.537164 1.143587 -1.580406 23 1 0 3.354608 1.158811 0.028392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501201 0.000000 3 C 2.389157 2.570608 0.000000 4 C 1.343817 2.389143 1.501206 0.000000 5 H 1.094565 2.256741 3.440057 2.173026 0.000000 6 H 2.173022 3.440040 2.256746 1.094565 2.622353 7 C 2.455845 1.574855 2.543304 2.848838 3.249613 8 H 3.437985 2.219492 3.341250 3.883353 4.193955 9 C 2.848949 2.543263 1.574856 2.455919 3.824826 10 H 3.883355 3.341017 2.219505 3.438052 4.894154 11 H 3.349043 3.687527 1.117455 2.181833 4.324182 12 H 2.181832 1.117453 3.687526 3.349035 2.469977 13 C 2.501896 1.533445 2.503300 2.882056 3.381432 14 H 3.453998 2.163952 3.249291 3.873181 4.295748 15 H 2.852847 2.193007 3.281282 3.354602 3.502474 16 O 3.308541 3.471684 3.471409 3.308328 3.713251 17 C 2.854412 2.538101 3.507598 3.348341 3.246755 18 O 3.482978 3.176387 4.631364 4.250809 3.529050 19 C 3.348751 3.507821 2.537952 2.854561 4.065044 20 O 4.251377 4.631628 3.176226 3.483298 4.904092 21 C 2.881994 2.503361 1.533433 2.501836 3.927788 22 H 3.873273 3.249579 2.163966 3.453993 4.944477 23 H 3.354219 3.281122 2.192995 2.852574 4.282668 6 7 8 9 10 6 H 0.000000 7 C 3.824672 0.000000 8 H 4.894101 1.116304 0.000000 9 C 3.249710 1.551431 2.238380 0.000000 10 H 4.194118 2.238372 2.426273 1.116302 0.000000 11 H 2.469974 3.520770 4.260672 2.223216 2.548888 12 H 4.324173 2.223235 2.548768 3.520757 4.260429 13 C 3.927875 2.490824 2.752917 2.926823 3.357299 14 H 4.944405 2.671097 2.451582 3.267942 3.398915 15 H 4.283139 3.487714 3.760551 3.969742 4.445434 16 O 3.712874 2.414612 3.198602 2.414575 3.198694 17 C 4.064480 1.519982 2.181104 2.418343 3.207942 18 O 4.903280 2.513058 2.912254 3.629387 4.382422 19 C 3.246884 2.418377 3.207830 1.519966 2.181123 20 O 3.529448 3.629417 4.382275 2.513030 2.912208 21 C 3.381354 2.927108 3.357911 2.490816 2.752759 22 H 4.295668 3.268622 3.400054 2.671291 2.451609 23 H 3.502186 3.969882 4.445974 3.487722 3.760547 11 12 13 14 15 11 H 0.000000 12 H 4.803980 0.000000 13 C 3.484046 2.195869 0.000000 14 H 4.167580 2.527612 1.121699 0.000000 15 H 4.181008 2.519313 1.118387 1.804625 0.000000 16 O 4.019964 4.020477 4.642597 5.046039 5.536885 17 C 4.358097 2.835455 3.847139 4.112361 4.709522 18 O 5.523176 3.045672 4.611335 4.815886 5.331614 19 C 2.835074 4.358446 4.274710 4.703419 5.240657 20 O 3.045184 5.523587 5.290980 5.769839 6.218390 21 C 2.195877 3.484074 1.523074 2.177097 2.186388 22 H 2.527514 4.167864 2.177108 2.285883 2.924608 23 H 2.519456 4.180777 2.186395 2.924800 2.317363 16 17 18 19 20 16 O 0.000000 17 C 1.400369 0.000000 18 O 2.221462 1.220839 0.000000 19 C 1.400358 2.280568 3.401510 0.000000 20 O 2.221480 3.401528 4.419901 1.220839 0.000000 21 C 4.642561 4.274818 5.291127 3.847049 4.611119 22 H 5.046255 4.703942 5.770475 4.112358 4.815592 23 H 5.536668 5.240537 6.218241 4.709386 5.331395 21 22 23 21 C 0.000000 22 H 1.121697 0.000000 23 H 1.118388 1.804626 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): 1.3050848 0.9028865 0.6721656 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 474.2606308285 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.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) = -0.154878354615 A.U. after 12 cycles NFock= 11 Conv=0.46D-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=8.80D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.49D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=1.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002487937 0.000017436 -0.002154237 2 6 -0.012915439 0.002454313 -0.009713883 3 6 -0.012907451 -0.002452295 -0.009715421 4 6 0.002489338 -0.000012944 -0.002155098 5 1 0.002903283 -0.000339388 0.000014497 6 1 0.002903451 0.000340636 0.000014505 7 6 0.007264790 -0.000687553 0.012324634 8 1 -0.000171760 0.001023225 0.000450432 9 6 0.007265577 0.000693883 0.012330419 10 1 -0.000171472 -0.001021782 0.000450848 11 1 -0.000942544 -0.000151842 -0.000715172 12 1 -0.000943877 0.000152031 -0.000715209 13 6 -0.004853558 -0.000076276 0.000510368 14 1 0.001137577 -0.000213449 0.000334846 15 1 -0.001556516 -0.000043281 0.001671426 16 8 0.002291284 -0.000002774 -0.010328237 17 6 0.006082691 -0.000259617 0.005813903 18 8 -0.000581765 0.001798542 -0.003373610 19 6 0.006078125 0.000257857 0.005815451 20 8 -0.000585768 -0.001800222 -0.003373242 21 6 -0.004853976 0.000069183 0.000507660 22 1 0.001136675 0.000212535 0.000334991 23 1 -0.001556602 0.000041780 0.001670126 ------------------------------------------------------------------- Cartesian Forces: Max 0.012915439 RMS 0.004395878 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 = 0.000008438 at pt 33 Maximum DWI gradient std dev = 0.007690306 at pt 49 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25807 NET REACTION COORDINATE UP TO THIS POINT = 4.13973 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.926110 -0.672200 1.433233 2 6 0 1.154973 -1.284277 0.079035 3 6 0 1.154709 1.284244 0.079560 4 6 0 0.925908 0.671551 1.433495 5 1 0 0.725755 -1.316192 2.295050 6 1 0 0.725353 1.315142 2.295565 7 6 0 0.002747 -0.775743 -0.826738 8 1 0 0.099102 -1.201925 -1.855203 9 6 0 0.002745 0.775806 -0.826599 10 1 0 0.099328 1.202166 -1.854966 11 1 0 1.153926 2.401589 0.121029 12 1 0 1.154505 -2.401638 0.120041 13 6 0 2.463883 -0.761397 -0.527254 14 1 0 2.551037 -1.145699 -1.576748 15 1 0 3.336798 -1.157953 0.049149 16 8 0 -2.056507 -0.000008 0.155418 17 6 0 -1.341408 -1.140640 -0.224795 18 8 0 -1.872656 -2.208767 0.032544 19 6 0 -1.341472 1.140650 -0.224797 20 8 0 -1.872742 2.208777 0.032498 21 6 0 2.463828 0.761949 -0.526746 22 1 0 2.551241 1.146974 -1.575951 23 1 0 3.336544 1.158192 0.050175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503619 0.000000 3 C 2.390055 2.568521 0.000000 4 C 1.343751 2.390041 1.503623 0.000000 5 H 1.094347 2.257425 3.443060 2.175652 0.000000 6 H 2.175649 3.443045 2.257427 1.094347 2.631334 7 C 2.443520 1.551340 2.528229 2.838229 3.249674 8 H 3.431962 2.205204 3.322447 3.874152 4.198850 9 C 2.838338 2.528190 1.551340 2.443588 3.826733 10 H 3.874154 3.322220 2.205211 3.432020 4.894605 11 H 3.349920 3.686106 1.118115 2.183482 4.328001 12 H 2.183482 1.118113 3.686104 3.349912 2.468336 13 C 2.493233 1.534351 2.503359 2.874586 3.360697 14 H 3.453198 2.170211 3.255413 3.873630 4.283870 15 H 2.821890 2.185683 3.275174 3.328046 3.447703 16 O 3.313708 3.459594 3.459331 3.313499 3.748513 17 C 2.847829 2.518902 3.493322 3.342856 3.263985 18 O 3.486554 3.165973 4.622584 4.253335 3.559124 19 C 3.343264 3.493540 2.518764 2.847981 4.081559 20 O 4.253899 4.622841 3.165823 3.486875 4.929172 21 C 2.874522 2.503420 1.534337 2.493173 3.911789 22 H 3.873710 3.255691 2.170221 3.453186 4.938039 23 H 3.327668 3.275017 2.185670 2.821623 4.240077 6 7 8 9 10 6 H 0.000000 7 C 3.826583 0.000000 8 H 4.894557 1.117432 0.000000 9 C 3.249762 1.551549 2.231307 0.000000 10 H 4.198997 2.231301 2.404091 1.117430 0.000000 11 H 2.468329 3.509832 4.243049 2.205989 2.540738 12 H 4.327993 2.206007 2.540625 3.509818 4.242812 13 C 3.911880 2.479332 2.747672 2.917156 3.348062 14 H 4.937982 2.682008 2.468337 3.278521 3.405988 15 H 4.240546 3.468307 3.756483 3.952501 4.435879 16 O 3.748146 2.409756 3.183371 2.409723 3.183471 17 C 4.081003 1.517313 2.176477 2.416957 3.197173 18 O 4.928372 2.511784 2.909493 3.628075 4.368739 19 C 3.264113 2.416986 3.197051 1.517299 2.176497 20 O 3.559516 3.628100 4.368578 2.511754 2.909441 21 C 3.360618 2.917432 3.348661 2.479321 2.747512 22 H 4.283781 3.279174 3.407095 2.682187 2.468354 23 H 3.447423 3.952629 4.436400 3.468309 3.756469 11 12 13 14 15 11 H 0.000000 12 H 4.803227 0.000000 13 C 3.484357 2.196326 0.000000 14 H 4.173442 2.531162 1.121036 0.000000 15 H 4.176175 2.512804 1.118694 1.805855 0.000000 16 O 4.009455 4.009947 4.634618 5.053956 5.517234 17 C 4.346686 2.817554 3.836085 4.120550 4.686252 18 O 5.515743 3.034561 4.605847 4.825868 5.314405 19 C 2.817193 4.347024 4.264973 4.712408 5.219658 20 O 3.034095 5.516141 5.285979 5.780312 6.202778 21 C 2.196333 3.484385 1.523346 2.179273 2.186265 22 H 2.531064 4.173716 2.179284 2.292673 2.927582 23 H 2.512942 4.175950 2.186272 2.927766 2.316145 16 17 18 19 20 16 O 0.000000 17 C 1.398918 0.000000 18 O 2.219801 1.220386 0.000000 19 C 1.398906 2.281290 3.401026 0.000000 20 O 2.219822 3.401046 4.417544 1.220387 0.000000 21 C 4.634582 4.265072 5.286119 3.836000 4.605638 22 H 5.054161 4.712910 5.780927 4.120542 4.825573 23 H 5.517019 5.219528 6.202619 4.686123 5.314198 21 22 23 21 C 0.000000 22 H 1.121034 0.000000 23 H 1.118695 1.805855 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): 1.3085601 0.9066931 0.6737549 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 474.7852605637 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000382 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) = -0.157169411151 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.37D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.38D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.29D-05 Max=6.51D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.74D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=3.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.24D-07 Max=4.73D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.41D-08 Max=9.16D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.44D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=1.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003589147 -0.000198012 -0.001060020 2 6 -0.004955330 -0.000541244 -0.003283616 3 6 -0.004949459 0.000543079 -0.003282686 4 6 0.003590850 0.000202106 -0.001059758 5 1 0.002063140 0.000009995 -0.000086643 6 1 0.002063412 -0.000009088 -0.000086661 7 6 0.000882646 0.000473318 0.004555700 8 1 -0.000226348 0.000487907 0.000188788 9 6 0.000883251 -0.000466912 0.004558905 10 1 -0.000226199 -0.000486744 0.000189071 11 1 -0.000561875 0.000055607 -0.000378384 12 1 -0.000563055 -0.000055438 -0.000378503 13 6 -0.003279571 -0.000201340 0.001065963 14 1 0.000681917 -0.000164087 0.000369971 15 1 -0.000965328 0.000149501 0.001015889 16 8 0.000349849 -0.000002320 -0.007649829 17 6 0.003194973 -0.000319165 0.003988717 18 8 -0.000597698 0.000744470 -0.002552654 19 6 0.003191683 0.000318156 0.003990351 20 8 -0.000602638 -0.000746282 -0.002552112 21 6 -0.003279544 0.000194025 0.001063030 22 1 0.000681247 0.000163001 0.000369773 23 1 -0.000965069 -0.000150533 0.001014708 ------------------------------------------------------------------- Cartesian Forces: Max 0.007649829 RMS 0.002112624 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 = 0.000004331 at pt 33 Maximum DWI gradient std dev = 0.015595366 at pt 37 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25593 NET REACTION COORDINATE UP TO THIS POINT = 4.39566 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.936915 -0.672310 1.431655 2 6 0 1.147467 -1.286595 0.074737 3 6 0 1.147216 1.286566 0.075265 4 6 0 0.936719 0.671672 1.431919 5 1 0 0.773142 -1.317628 2.300086 6 1 0 0.772750 1.316597 2.300604 7 6 0 0.002287 -0.774972 -0.820472 8 1 0 0.092540 -1.194669 -1.852833 9 6 0 0.002286 0.775050 -0.820325 10 1 0 0.092767 1.194940 -1.852586 11 1 0 1.142594 2.404178 0.114505 12 1 0 1.143139 -2.404223 0.113514 13 6 0 2.457998 -0.761810 -0.524066 14 1 0 2.564599 -1.149855 -1.569565 15 1 0 3.320591 -1.154000 0.071550 16 8 0 -2.058510 -0.000011 0.143877 17 6 0 -1.337372 -1.141252 -0.218144 18 8 0 -1.874088 -2.208598 0.028718 19 6 0 -1.337442 1.141260 -0.218141 20 8 0 -1.874185 2.208605 0.028674 21 6 0 2.457944 0.762343 -0.523567 22 1 0 2.564786 1.151096 -1.568775 23 1 0 3.320344 1.154211 0.072541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504296 0.000000 3 C 2.391907 2.573162 0.000000 4 C 1.343982 2.391896 1.504299 0.000000 5 H 1.094271 2.256826 3.445517 2.176645 0.000000 6 H 2.176643 3.445506 2.256826 1.094271 2.634225 7 C 2.440521 1.540972 2.522528 2.835348 3.259843 8 H 3.431281 2.199283 3.314578 3.871105 4.210116 9 C 2.835454 2.522490 1.540972 2.440585 3.835425 10 H 3.871104 3.314360 2.199288 3.431331 4.901080 11 H 3.352905 3.690991 1.118310 2.186216 4.331870 12 H 2.186217 1.118308 3.690990 3.352898 2.469551 13 C 2.479224 1.533445 2.504635 2.862698 3.335192 14 H 3.447423 2.175014 3.263523 3.869994 4.267512 15 H 2.786364 2.177168 3.268017 3.296442 3.388605 16 O 3.329103 3.455194 3.454949 3.328904 3.795208 17 C 2.848530 2.506258 3.486197 3.343783 3.290420 18 O 3.497163 3.159431 4.620241 4.262107 3.600107 19 C 3.344184 3.486407 2.506138 2.848687 4.103921 20 O 4.262665 4.620490 3.159302 3.497491 4.960038 21 C 2.862630 2.504688 1.533433 2.479167 3.890739 22 H 3.870058 3.263780 2.175022 3.447406 4.926730 23 H 3.296075 3.267864 2.177156 2.786113 4.190487 6 7 8 9 10 6 H 0.000000 7 C 3.835282 0.000000 8 H 4.901039 1.118061 0.000000 9 C 3.259921 1.550022 2.225760 0.000000 10 H 4.210245 2.225758 2.389608 1.118059 0.000000 11 H 2.469544 3.504493 4.233761 2.197332 2.536502 12 H 4.331864 2.197346 2.536395 3.504480 4.233533 13 C 3.890835 2.473569 2.747432 2.912084 3.344870 14 H 4.926694 2.695759 2.488639 3.291210 3.418788 15 H 4.190946 3.456950 3.758353 3.940536 4.431553 16 O 3.794860 2.403626 3.168764 2.403598 3.168874 17 C 4.103380 1.513818 2.172489 2.414440 3.189747 18 O 4.959256 2.509421 2.904464 3.625439 4.357969 19 C 3.290551 2.414461 3.189613 1.513806 2.172508 20 O 3.600501 3.625455 4.357791 2.509387 2.904403 21 C 3.335119 2.912342 3.345442 2.473557 2.747270 22 H 4.267420 3.291822 3.419839 2.695921 2.488644 23 H 3.388343 3.940650 4.432045 3.456947 3.758327 11 12 13 14 15 11 H 0.000000 12 H 4.808401 0.000000 13 C 3.487341 2.198382 0.000000 14 H 4.182026 2.535102 1.120272 0.000000 15 H 4.172068 2.511199 1.119213 1.806875 0.000000 16 O 4.003505 4.003962 4.628750 5.062722 5.501968 17 C 4.339465 2.803217 3.826538 4.129381 4.666980 18 O 5.512299 3.024751 4.600623 4.835017 5.300821 19 C 2.802890 4.339784 4.256834 4.722444 5.200905 20 O 3.024330 5.512678 5.281732 5.791064 6.188267 21 C 2.198387 3.487366 1.524153 2.182198 2.184191 22 H 2.535010 4.182280 2.182207 2.300950 2.928373 23 H 2.511329 4.171853 2.184198 2.928546 2.308211 16 17 18 19 20 16 O 0.000000 17 C 1.397687 0.000000 18 O 2.219263 1.219932 0.000000 19 C 1.397675 2.282512 3.401541 0.000000 20 O 2.219287 3.401562 4.417203 1.219932 0.000000 21 C 4.628717 4.256921 5.281857 3.826463 4.600433 22 H 5.062913 4.722911 5.791643 4.129369 4.834731 23 H 5.501762 5.200766 6.188096 4.666866 5.300642 21 22 23 21 C 0.000000 22 H 1.120270 0.000000 23 H 1.119214 1.806875 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): 1.3100977 0.9086025 0.6741469 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 475.0418150397 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.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) = -0.158295431662 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.37D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=6.24D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.74D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.69D-06 Max=3.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.21D-07 Max=4.47D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.48D-08 Max=7.84D-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 0.003890655 -0.000234934 0.000163864 2 6 -0.001357972 -0.000847102 -0.000487419 3 6 -0.001353851 0.000848254 -0.000486671 4 6 0.003892786 0.000238097 0.000164637 5 1 0.001143421 0.000220867 -0.000172861 6 1 0.001143828 -0.000220354 -0.000172922 7 6 -0.000643840 0.000189192 0.001077245 8 1 -0.000164054 0.000095540 0.000062110 9 6 -0.000643687 -0.000183878 0.001079583 10 1 -0.000164092 -0.000094731 0.000062330 11 1 -0.000210383 0.000061727 -0.000091120 12 1 -0.000211304 -0.000061590 -0.000091158 13 6 -0.001165083 -0.000182117 0.001024164 14 1 0.000241499 -0.000043524 0.000263278 15 1 -0.000360529 0.000130717 0.000350085 16 8 -0.001690136 -0.000001376 -0.004279722 17 6 0.000172437 -0.000198434 0.001347731 18 8 -0.000700303 -0.000164980 -0.001398392 19 6 0.000170598 0.000198474 0.001349652 20 8 -0.000706242 0.000163231 -0.001397453 21 6 -0.001164803 0.000175597 0.001021095 22 1 0.000241063 0.000042521 0.000262711 23 1 -0.000360008 -0.000131197 0.000349233 ------------------------------------------------------------------- Cartesian Forces: Max 0.004279722 RMS 0.001061866 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 = 0.000000381 at pt 21 Maximum DWI gradient std dev = 0.029864043 at pt 37 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25233 NET REACTION COORDINATE UP TO THIS POINT = 4.64799 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.954209 -0.672384 1.433062 2 6 0 1.144053 -1.288789 0.074176 3 6 0 1.143820 1.288764 0.074704 4 6 0 0.954024 0.671758 1.433328 5 1 0 0.818452 -1.316768 2.306674 6 1 0 0.818082 1.315757 2.307195 7 6 0 -0.000311 -0.774576 -0.816115 8 1 0 0.087209 -1.192370 -1.849897 9 6 0 -0.000313 0.774676 -0.815959 10 1 0 0.087430 1.192679 -1.849636 11 1 0 1.135913 2.406386 0.112587 12 1 0 1.136412 -2.406427 0.111597 13 6 0 2.455206 -0.762240 -0.520786 14 1 0 2.571857 -1.151818 -1.564017 15 1 0 3.313046 -1.151238 0.084090 16 8 0 -2.066366 -0.000015 0.132043 17 6 0 -1.339446 -1.141628 -0.216017 18 8 0 -1.877051 -2.209666 0.025053 19 6 0 -1.339523 1.141639 -0.216004 20 8 0 -1.877170 2.209667 0.025014 21 6 0 2.455154 0.762746 -0.520302 22 1 0 2.572024 1.153006 -1.563251 23 1 0 3.312815 1.151425 0.085033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504184 0.000000 3 C 2.393155 2.577554 0.000000 4 C 1.344141 2.393147 1.504186 0.000000 5 H 1.094010 2.256290 3.446208 2.176086 0.000000 6 H 2.176084 3.446200 2.256291 1.094011 2.632526 7 C 2.445475 1.538376 2.521898 2.839477 3.273554 8 H 3.435097 2.197333 3.313087 3.873746 4.222235 9 C 2.839575 2.521865 1.538378 2.445535 3.846472 10 H 3.873741 3.312882 2.197334 3.435141 4.909850 11 H 3.354921 3.695384 1.118292 2.187778 4.333206 12 H 2.187779 1.118290 3.695383 3.354916 2.471197 13 C 2.465480 1.533087 2.506185 2.851045 3.313758 14 H 3.439350 2.177398 3.268201 3.863533 4.252515 15 H 2.759191 2.173372 3.264849 3.272421 3.345187 16 O 3.356874 3.459924 3.459701 3.356691 3.845131 17 C 2.863652 2.504723 3.486823 3.356890 3.324329 18 O 3.515929 3.158717 4.622461 4.277947 3.642635 19 C 3.357275 3.487023 2.504626 2.863815 4.130922 20 O 4.278496 4.622706 3.158626 3.516273 4.990802 21 C 2.850976 2.506229 1.533077 2.465429 3.872333 22 H 3.863582 3.268429 2.177405 3.439332 4.914378 23 H 3.272076 3.264704 2.173363 2.758962 4.153253 6 7 8 9 10 6 H 0.000000 7 C 3.846339 0.000000 8 H 4.909816 1.118444 0.000000 9 C 3.273626 1.549252 2.223952 0.000000 10 H 4.222350 2.223951 2.385050 1.118442 0.000000 11 H 2.471192 3.503143 4.231096 2.194467 2.534308 12 H 4.333202 2.194477 2.534210 3.503130 4.230882 13 C 3.872432 2.473244 2.749356 2.911840 3.345731 14 H 4.914360 2.705128 2.501370 3.299550 3.427918 15 H 4.153686 3.454067 3.761386 3.936696 4.431460 16 O 3.844812 2.401568 3.160329 2.401547 3.160443 17 C 4.130407 1.512655 2.169673 2.413593 3.186483 18 O 4.990042 2.507828 2.899767 3.624327 4.353114 19 C 3.324470 2.413607 3.186341 1.512644 2.169689 20 O 3.643050 3.624335 4.352923 2.507794 2.899695 21 C 3.313694 2.912074 3.346261 2.473231 2.749198 22 H 4.252429 3.300105 3.428886 2.705271 2.501359 23 H 3.344952 3.936795 4.431915 3.454062 3.761350 11 12 13 14 15 11 H 0.000000 12 H 4.812814 0.000000 13 C 3.490257 2.200563 0.000000 14 H 4.187333 2.538155 1.119691 0.000000 15 H 4.171020 2.512766 1.119412 1.807102 0.000000 16 O 4.005712 4.006123 4.631607 5.071132 5.501425 17 C 4.338639 2.799450 3.825729 4.137088 4.662171 18 O 5.513035 3.021119 4.600156 4.841175 5.297250 19 C 2.799168 4.338934 4.256479 4.730325 5.195549 20 O 3.020768 5.513393 5.282009 5.798142 6.183649 21 C 2.200568 3.490277 1.524986 2.183692 2.182797 22 H 2.538072 4.187561 2.183701 2.304824 2.927864 23 H 2.512885 4.170821 2.182802 2.928022 2.302663 16 17 18 19 20 16 O 0.000000 17 C 1.397440 0.000000 18 O 2.220326 1.219770 0.000000 19 C 1.397430 2.283267 3.402689 0.000000 20 O 2.220348 3.402708 4.419334 1.219770 0.000000 21 C 4.631576 4.256550 5.282106 3.825667 4.599999 22 H 5.071305 4.730748 5.798667 4.137076 4.840914 23 H 5.501237 5.195407 6.183465 4.662078 5.297115 21 22 23 21 C 0.000000 22 H 1.119689 0.000000 23 H 1.119413 1.807102 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): 1.3098434 0.9067566 0.6726374 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 474.9032513278 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.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) = -0.158891100856 A.U. after 12 cycles NFock= 11 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 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=2.67D-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=7.07D-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 0.002984484 -0.000131127 0.000629169 2 6 -0.000267291 -0.000178989 0.000235618 3 6 -0.000264131 0.000179442 0.000235399 4 6 0.002986788 0.000133281 0.000629526 5 1 0.000610149 0.000134543 -0.000105748 6 1 0.000610601 -0.000134305 -0.000105900 7 6 -0.000414851 0.000059155 0.000852488 8 1 -0.000044223 0.000022666 0.000058805 9 6 -0.000415030 -0.000055476 0.000854288 10 1 -0.000044369 -0.000022129 0.000059006 11 1 -0.000054632 0.000007444 0.000004490 12 1 -0.000055310 -0.000007349 0.000004564 13 6 -0.000169847 -0.000069710 0.000279990 14 1 0.000053342 -0.000005995 0.000068833 15 1 -0.000069219 0.000025761 0.000072727 16 8 -0.002097035 -0.000000635 -0.002658031 17 6 -0.000745968 -0.000018290 0.000008501 18 8 -0.000832626 -0.000219936 -0.000776545 19 6 -0.000746985 0.000018938 0.000010611 20 8 -0.000838536 0.000218621 -0.000775093 21 6 -0.000169562 0.000064840 0.000276961 22 1 0.000053033 0.000005225 0.000068251 23 1 -0.000068781 -0.000025976 0.000072090 ------------------------------------------------------------------- Cartesian Forces: Max 0.002986788 RMS 0.000733597 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 = 0.031738802 at pt 35 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25337 NET REACTION COORDINATE UP TO THIS POINT = 4.90136 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.972096 -0.672385 1.437151 2 6 0 1.143945 -1.289302 0.076335 3 6 0 1.143732 1.289279 0.076861 4 6 0 0.971927 0.671772 1.437417 5 1 0 0.855446 -1.316419 2.313514 6 1 0 0.855108 1.315427 2.314035 7 6 0 -0.002248 -0.774309 -0.809744 8 1 0 0.085740 -1.190769 -1.844491 9 6 0 -0.002251 0.774431 -0.809577 10 1 0 0.085947 1.191115 -1.844214 11 1 0 1.134162 2.406879 0.114163 12 1 0 1.134612 -2.406918 0.113179 13 6 0 2.454617 -0.762487 -0.520800 14 1 0 2.572438 -1.152524 -1.563430 15 1 0 3.311960 -1.150601 0.085472 16 8 0 -2.076853 -0.000018 0.119452 17 6 0 -1.344227 -1.141734 -0.216795 18 8 0 -1.881756 -2.210414 0.021477 19 6 0 -1.344310 1.141749 -0.216767 20 8 0 -1.881904 2.210410 0.021446 21 6 0 2.454567 0.762964 -0.520337 22 1 0 2.572581 1.153651 -1.562700 23 1 0 3.311751 1.150771 0.086357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503974 0.000000 3 C 2.393319 2.578581 0.000000 4 C 1.344158 2.393313 1.503976 0.000000 5 H 1.093800 2.255867 3.446068 2.175780 0.000000 6 H 2.175778 3.446062 2.255867 1.093800 2.631846 7 C 2.451178 1.537567 2.521455 2.844275 3.283940 8 H 3.438535 2.195240 3.310827 3.876249 4.230513 9 C 2.844366 2.521428 1.537569 2.451233 3.854996 10 H 3.876242 3.310640 2.195239 3.438572 4.915949 11 H 3.355359 3.696387 1.118263 2.188131 4.333333 12 H 2.188131 1.118263 3.696387 3.355355 2.471557 13 C 2.457551 1.533611 2.507062 2.844307 3.301139 14 H 3.434402 2.179020 3.270192 3.859375 4.243303 15 H 2.744211 2.172466 3.264093 3.259533 3.320562 16 O 3.388879 3.469533 3.469333 3.388716 3.891683 17 C 2.884645 2.509722 3.490845 3.374877 3.357311 18 O 3.537533 3.163278 4.626500 4.295974 3.680345 19 C 3.375243 3.491036 2.509649 2.884815 4.157383 20 O 4.296515 4.626744 3.163231 3.537899 5.018484 21 C 2.844241 2.507098 1.533604 2.457506 3.861571 22 H 3.859413 3.270390 2.179028 3.434385 4.906611 23 H 3.259223 3.263961 2.172460 2.744008 4.132879 6 7 8 9 10 6 H 0.000000 7 C 3.854874 0.000000 8 H 4.915922 1.118875 0.000000 9 C 3.284006 1.548740 2.222791 0.000000 10 H 4.230615 2.222791 2.381884 1.118874 0.000000 11 H 2.471554 3.502141 4.228308 2.193084 2.532208 12 H 4.333330 2.193091 2.532118 3.502131 4.228112 13 C 3.861664 2.473825 2.747210 2.912337 3.343439 14 H 4.906602 2.709261 2.502824 3.303100 3.428429 15 H 4.133269 3.453546 3.759636 3.935842 4.428824 16 O 3.891399 2.401441 3.154642 2.401425 3.154756 17 C 4.156900 1.512448 2.167165 2.413292 3.183720 18 O 5.017749 2.507165 2.896990 3.623878 4.350064 19 C 3.357464 2.413303 3.183577 1.512438 2.167177 20 O 3.680787 3.623884 4.349869 2.507136 2.896910 21 C 3.301084 2.912542 3.343920 2.473812 2.747058 22 H 4.243225 3.303591 3.429299 2.709384 2.502799 23 H 3.320355 3.935927 4.429236 3.453540 3.759594 11 12 13 14 15 11 H 0.000000 12 H 4.813798 0.000000 13 C 3.491656 2.201930 0.000000 14 H 4.189547 2.540053 1.119414 0.000000 15 H 4.171246 2.513950 1.119480 1.807145 0.000000 16 O 4.012954 4.013317 4.639558 5.077034 5.510382 17 C 4.341037 2.802538 3.829813 4.141716 4.665997 18 O 5.515773 3.024152 4.603769 4.844678 5.301131 19 C 2.802301 4.341308 4.260328 4.734776 5.198756 20 O 3.023880 5.516113 5.285599 5.801924 6.186818 21 C 2.201935 3.491672 1.525451 2.184268 2.182626 22 H 2.539980 4.189747 2.184275 2.306175 2.927923 23 H 2.514056 4.171068 2.182631 2.928062 2.301372 16 17 18 19 20 16 O 0.000000 17 C 1.397611 0.000000 18 O 2.221152 1.219750 0.000000 19 C 1.397603 2.283483 3.403323 0.000000 20 O 2.221171 3.403340 4.420824 1.219750 0.000000 21 C 4.639530 4.260382 5.285663 3.829765 4.603652 22 H 5.077187 4.735149 5.802385 4.141704 4.844450 23 H 5.510215 5.198617 6.186622 4.665927 5.301048 21 22 23 21 C 0.000000 22 H 1.119413 0.000000 23 H 1.119481 1.807145 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): 1.3093978 0.9027953 0.6703267 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 474.6062572931 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.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) = -0.159299225226 A.U. after 11 cycles NFock= 10 Conv=0.85D-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 0.002084427 -0.000061147 0.000635381 2 6 0.000124663 -0.000004680 0.000441996 3 6 0.000127127 0.000004907 0.000441389 4 6 0.002086489 0.000062766 0.000635365 5 1 0.000351590 0.000059017 -0.000027826 6 1 0.000351986 -0.000058897 -0.000028014 7 6 -0.000173529 0.000028642 0.000915479 8 1 -0.000003215 0.000016639 0.000066468 9 6 -0.000173795 -0.000026078 0.000916781 10 1 -0.000003373 -0.000016262 0.000066603 11 1 0.000000714 -0.000002698 0.000032344 12 1 0.000000206 0.000002751 0.000032454 13 6 -0.000042630 -0.000021850 -0.000205017 14 1 -0.000023211 -0.000005063 -0.000016216 15 1 0.000009529 0.000002266 -0.000031331 16 8 -0.001663227 -0.000000366 -0.002179219 17 6 -0.000617464 0.000011939 -0.000114308 18 8 -0.000878683 -0.000056026 -0.000607671 19 6 -0.000618173 -0.000011324 -0.000112429 20 8 -0.000883362 0.000055044 -0.000605849 21 6 -0.000042377 0.000018375 -0.000207805 22 1 -0.000023471 0.000004430 -0.000016646 23 1 0.000009779 -0.000002387 -0.000031928 ------------------------------------------------------------------- Cartesian Forces: Max 0.002179219 RMS 0.000572768 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 = 0.020825863 at pt 35 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25685 NET REACTION COORDINATE UP TO THIS POINT = 5.15821 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.988600 -0.672362 1.442472 2 6 0 1.145743 -1.289389 0.080202 3 6 0 1.145549 1.289368 0.080721 4 6 0 0.988449 0.671763 1.442736 5 1 0 0.885351 -1.316294 2.320475 6 1 0 0.885048 1.315324 2.320993 7 6 0 -0.003086 -0.774193 -0.801531 8 1 0 0.086256 -1.189057 -1.837301 9 6 0 -0.003092 0.774335 -0.801354 10 1 0 0.086446 1.189438 -1.837011 11 1 0 1.135389 2.406940 0.117991 12 1 0 1.135790 -2.406977 0.117018 13 6 0 2.454163 -0.762631 -0.523642 14 1 0 2.567827 -1.152872 -1.566555 15 1 0 3.313895 -1.150521 0.079411 16 8 0 -2.087258 -0.000020 0.105775 17 6 0 -1.348797 -1.141857 -0.217718 18 8 0 -1.887709 -2.210518 0.017530 19 6 0 -1.348885 1.141877 -0.217675 20 8 0 -1.887884 2.210507 0.017513 21 6 0 2.454116 0.763079 -0.523204 22 1 0 2.567943 1.153936 -1.565867 23 1 0 3.313709 1.150682 0.080234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503728 0.000000 3 C 2.393196 2.578758 0.000000 4 C 1.344125 2.393190 1.503730 0.000000 5 H 1.093708 2.255516 3.445820 2.175643 0.000000 6 H 2.175642 3.445814 2.255516 1.093708 2.631618 7 C 2.455476 1.537104 2.521115 2.847923 3.290914 8 H 3.440656 2.193034 3.308097 3.877531 4.235781 9 C 2.848007 2.521095 1.537106 2.455528 3.860813 10 H 3.877524 3.307929 2.193031 3.440689 4.919515 11 H 3.355279 3.696537 1.118239 2.188009 4.333120 12 H 2.188009 1.118238 3.696536 3.355275 2.471342 13 C 2.453901 1.534297 2.507673 2.841205 3.294953 14 H 3.432068 2.180084 3.271227 3.857403 4.238683 15 H 2.737439 2.172596 3.264167 3.253779 3.308728 16 O 3.420483 3.480721 3.480545 3.420340 3.933684 17 C 2.905183 2.516595 3.495953 3.392498 3.385892 18 O 3.559429 3.170841 4.631830 4.314051 3.713899 19 C 3.392843 3.496133 2.516544 2.905357 4.180504 20 O 4.314581 4.632072 3.170838 3.559816 5.043093 21 C 2.841146 2.507701 1.534292 2.453862 3.856336 22 H 3.857434 3.271396 2.180092 3.432053 4.902735 23 H 3.253508 3.264050 2.172591 2.737264 4.123297 6 7 8 9 10 6 H 0.000000 7 C 3.860702 0.000000 8 H 4.919492 1.119337 0.000000 9 C 3.290974 1.548528 2.221729 0.000000 10 H 4.235872 2.221729 2.378495 1.119336 0.000000 11 H 2.471338 3.501607 4.225523 2.192426 2.530736 12 H 4.333116 2.192431 2.530655 3.501601 4.225346 13 C 3.856418 2.472940 2.741263 2.911613 3.337902 14 H 4.902730 2.708921 2.496559 3.302921 3.422982 15 H 4.123637 3.452542 3.754054 3.934873 4.423178 16 O 3.933437 2.401316 3.148574 2.401303 3.148685 17 C 4.180054 1.512267 2.164407 2.413161 3.180718 18 O 5.042388 2.507128 2.894878 3.623768 4.346988 19 C 3.386055 2.413169 3.180577 1.512258 2.164414 20 O 3.714368 3.623773 4.346792 2.507105 2.894793 21 C 3.294905 2.911789 3.338330 2.472927 2.741118 22 H 4.238616 3.303344 3.423750 2.709022 2.496519 23 H 3.308550 3.934944 4.423548 3.452536 3.754006 11 12 13 14 15 11 H 0.000000 12 H 4.813917 0.000000 13 C 3.492425 2.202822 0.000000 14 H 4.190684 2.541245 1.119319 0.000000 15 H 4.171679 2.514804 1.119496 1.807160 0.000000 16 O 4.022320 4.022636 4.647821 5.078933 5.522391 17 C 4.344863 2.808158 3.834046 4.142394 4.672158 18 O 5.519975 3.031508 4.608806 4.845589 5.308870 19 C 2.807966 4.345111 4.264263 4.735607 5.204312 20 O 3.031314 5.520296 5.290158 5.803012 6.193452 21 C 2.202828 3.492438 1.525710 2.184578 2.182712 22 H 2.541183 4.190855 2.184584 2.306808 2.928123 23 H 2.514894 4.171525 2.182716 2.928244 2.301203 16 17 18 19 20 16 O 0.000000 17 C 1.397770 0.000000 18 O 2.221240 1.219756 0.000000 19 C 1.397764 2.283733 3.403557 0.000000 20 O 2.221254 3.403570 4.421025 1.219756 0.000000 21 C 4.647796 4.264300 5.290190 3.834012 4.608729 22 H 5.079065 4.735929 5.803407 4.142380 4.845393 23 H 5.522247 5.204179 6.193250 4.672110 5.308836 21 22 23 21 C 0.000000 22 H 1.119318 0.000000 23 H 1.119497 1.807160 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): 1.3090214 0.8983941 0.6679604 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 474.2931057043 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.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) = -0.159613102473 A.U. after 12 cycles NFock= 11 Conv=0.24D-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 0.001489461 -0.000030475 0.000534205 2 6 0.000223959 0.000008902 0.000445735 3 6 0.000225843 -0.000008707 0.000444978 4 6 0.001491071 0.000031885 0.000533991 5 1 0.000222621 0.000028660 0.000004320 6 1 0.000222927 -0.000028561 0.000004149 7 6 -0.000059365 0.000011554 0.000834629 8 1 0.000006683 0.000013571 0.000062092 9 6 -0.000059611 -0.000009818 0.000835542 10 1 0.000006543 -0.000013305 0.000062168 11 1 0.000016608 -0.000002307 0.000037200 12 1 0.000016237 0.000002337 0.000037326 13 6 -0.000063545 -0.000013480 -0.000346019 14 1 -0.000051137 -0.000000684 -0.000028146 15 1 0.000016729 0.000000754 -0.000069028 16 8 -0.001169979 -0.000000263 -0.001773851 17 6 -0.000437283 0.000014503 -0.000063966 18 8 -0.000779461 0.000023427 -0.000524279 19 6 -0.000437819 -0.000014074 -0.000062418 20 8 -0.000782571 -0.000024287 -0.000522230 21 6 -0.000063370 0.000011046 -0.000348396 22 1 -0.000051359 0.000000162 -0.000028420 23 1 0.000016819 -0.000000841 -0.000069583 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773851 RMS 0.000449938 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 = 0.013834876 at pt 35 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25820 NET REACTION COORDINATE UP TO THIS POINT = 5.41641 # 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 1.004117 -0.672330 1.448265 2 6 0 1.148321 -1.289456 0.084899 3 6 0 1.148146 1.289438 0.085409 4 6 0 1.003983 0.671747 1.448525 5 1 0 0.911470 -1.316173 2.327481 6 1 0 0.911202 1.315228 2.327992 7 6 0 -0.003320 -0.774176 -0.792449 8 1 0 0.087594 -1.187282 -1.829294 9 6 0 -0.003329 0.774335 -0.792264 10 1 0 0.087765 1.187692 -1.828993 11 1 0 1.137893 2.406975 0.122942 12 1 0 1.138249 -2.407009 0.121986 13 6 0 2.453384 -0.762735 -0.527866 14 1 0 2.560305 -1.153032 -1.571447 15 1 0 3.316935 -1.150605 0.069672 16 8 0 -2.096921 -0.000023 0.091954 17 6 0 -1.352907 -1.142021 -0.218423 18 8 0 -1.894214 -2.210294 0.013118 19 6 0 -1.352999 1.142045 -0.218363 20 8 0 -1.894412 2.210277 0.013120 21 6 0 2.453339 0.763158 -0.527454 22 1 0 2.560395 1.154032 -1.570804 23 1 0 3.316770 1.150761 0.070430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503465 0.000000 3 C 2.393043 2.578895 0.000000 4 C 1.344077 2.393037 1.503466 0.000000 5 H 1.093681 2.255213 3.445593 2.175534 0.000000 6 H 2.175533 3.445588 2.255213 1.093682 2.631402 7 C 2.458882 1.536727 2.520915 2.850845 3.296144 8 H 3.442032 2.190826 3.305299 3.878125 4.239595 9 C 2.850922 2.520902 1.536729 2.458930 3.865215 10 H 3.878118 3.305151 2.190821 3.442060 4.921799 11 H 3.355070 3.696642 1.118214 2.187720 4.332793 12 H 2.187720 1.118213 3.696641 3.355066 2.470943 13 C 2.452272 1.534961 2.508220 2.839828 3.291930 14 H 3.430955 2.180778 3.271854 3.856447 4.236379 15 H 2.734664 2.173108 3.264613 3.251453 3.303237 16 O 3.450799 3.492032 3.491879 3.450676 3.972436 17 C 2.924726 2.523863 3.501368 3.409311 3.411650 18 O 3.581244 3.179641 4.637813 4.331986 3.745342 19 C 3.409633 3.501538 2.523832 2.924903 4.201425 20 O 4.332497 4.638050 3.179674 3.581641 5.066072 21 C 2.839777 2.508241 1.534959 2.452240 3.853782 22 H 3.856472 3.271994 2.180785 3.430942 4.900765 23 H 3.251224 3.264513 2.173105 2.734518 4.118922 6 7 8 9 10 6 H 0.000000 7 C 3.865115 0.000000 8 H 4.921780 1.119808 0.000000 9 C 3.296199 1.548512 2.220730 0.000000 10 H 4.239674 2.220731 2.374974 1.119808 0.000000 11 H 2.470940 3.501432 4.222918 2.192145 2.529717 12 H 4.332790 2.192148 2.529645 3.501429 4.222761 13 C 3.853853 2.470937 2.733298 2.909971 3.330653 14 H 4.900762 2.706020 2.486354 3.300620 3.414495 15 H 4.119210 3.450948 3.746473 3.933507 4.415891 16 O 3.972223 2.400968 3.142115 2.400958 3.142222 17 C 4.201012 1.512019 2.161481 2.413106 3.177583 18 O 5.065404 2.507360 2.892853 3.623824 4.343722 19 C 3.411821 2.413112 3.177448 1.512012 2.161484 20 O 3.745826 3.623828 4.343529 2.507342 2.892764 21 C 3.291890 2.910118 3.331028 2.470924 2.733161 22 H 4.236323 3.300978 3.415160 2.706100 2.486301 23 H 3.303089 3.933566 4.416218 3.450941 3.746418 11 12 13 14 15 11 H 0.000000 12 H 4.813984 0.000000 13 C 3.493011 2.203526 0.000000 14 H 4.191403 2.542128 1.119297 0.000000 15 H 4.172222 2.515544 1.119471 1.807142 0.000000 16 O 4.032198 4.032469 4.655232 5.078001 5.534814 17 C 4.349251 2.814592 3.837638 4.140534 4.678728 18 O 5.524935 3.040786 4.614077 4.844728 5.318102 19 C 2.814441 4.349475 4.267614 4.734149 5.210325 20 O 3.040662 5.525234 5.294789 5.802345 6.201359 21 C 2.203531 3.493020 1.525892 2.184753 2.182853 22 H 2.542076 4.191545 2.184758 2.307065 2.928287 23 H 2.515619 4.172091 2.182856 2.928389 2.301366 16 17 18 19 20 16 O 0.000000 17 C 1.397874 0.000000 18 O 2.220946 1.219767 0.000000 19 C 1.397869 2.284066 3.403627 0.000000 20 O 2.220957 3.403637 4.420571 1.219767 0.000000 21 C 4.655209 4.267636 5.294795 3.837616 4.614034 22 H 5.078110 4.734420 5.802676 4.140518 4.844561 23 H 5.534693 5.210199 6.201156 4.678699 5.318109 21 22 23 21 C 0.000000 22 H 1.119296 0.000000 23 H 1.119471 1.807142 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): 1.3086425 0.8940387 0.6656902 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 473.9916586860 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.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) = -0.159854079277 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.27D-05 Max=5.98D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.72D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.64D-06 Max=3.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.17D-07 Max=4.14D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.09D-08 Max=6.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.06D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.75D-09 Max=1.89D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001070052 -0.000019523 0.000407259 2 6 0.000206451 0.000010015 0.000366670 3 6 0.000207812 -0.000009804 0.000365827 4 6 0.001071224 0.000020856 0.000406938 5 1 0.000151408 0.000017840 0.000008000 6 1 0.000151625 -0.000017737 0.000007843 7 6 -0.000027770 0.000006281 0.000665050 8 1 0.000006714 0.000010238 0.000049971 9 6 -0.000027969 -0.000005227 0.000665599 10 1 0.000006597 -0.000010071 0.000050002 11 1 0.000017011 -0.000002157 0.000031635 12 1 0.000016754 0.000002180 0.000031773 13 6 -0.000070888 -0.000013668 -0.000313407 14 1 -0.000050479 0.000002636 -0.000017082 15 1 0.000006869 0.000002486 -0.000070161 16 8 -0.000772811 -0.000000204 -0.001310731 17 6 -0.000316195 0.000013069 -0.000031387 18 8 -0.000606775 0.000042203 -0.000441342 19 6 -0.000316549 -0.000012893 -0.000030134 20 8 -0.000608486 -0.000042940 -0.000439143 21 6 -0.000070784 0.000012028 -0.000315301 22 1 -0.000050660 -0.000003054 -0.000017234 23 1 0.000006852 -0.000002555 -0.000070645 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310731 RMS 0.000336040 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 = 0.013337956 at pt 36 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25871 NET REACTION COORDINATE UP TO THIS POINT = 5.67512 # 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 1.019325 -0.672293 1.454224 2 6 0 1.151137 -1.289531 0.089941 3 6 0 1.150980 1.289516 0.090437 4 6 0 1.019207 0.671732 1.454477 5 1 0 0.936362 -1.316044 2.334474 6 1 0 0.936128 1.315133 2.334973 7 6 0 -0.003372 -0.774192 -0.783000 8 1 0 0.089161 -1.185486 -1.820939 9 6 0 -0.003384 0.774364 -0.782809 10 1 0 0.089310 1.185918 -1.820630 11 1 0 1.140801 2.407014 0.128340 12 1 0 1.141115 -2.407045 0.127410 13 6 0 2.452343 -0.762826 -0.532576 14 1 0 2.551548 -1.153123 -1.576915 15 1 0 3.320212 -1.150740 0.058551 16 8 0 -2.105905 -0.000027 0.078664 17 6 0 -1.356816 -1.142199 -0.218975 18 8 0 -1.901000 -2.209981 0.008104 19 6 0 -1.356910 1.142224 -0.218896 20 8 0 -1.901212 2.209955 0.008136 21 6 0 2.452299 0.763225 -0.532193 22 1 0 2.551610 1.154057 -1.576321 23 1 0 3.320067 1.150896 0.059241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503205 0.000000 3 C 2.392895 2.579047 0.000000 4 C 1.344026 2.392889 1.503206 0.000000 5 H 1.093681 2.254942 3.445390 2.175434 0.000000 6 H 2.175432 3.445384 2.254941 1.093682 2.631177 7 C 2.462004 1.536389 2.520776 2.853536 3.300811 8 H 3.443147 2.188625 3.302492 3.878478 4.242906 9 C 2.853606 2.520769 1.536391 2.462047 3.869158 10 H 3.878472 3.302364 2.188619 3.443171 4.923637 11 H 3.354826 3.696759 1.118187 2.187379 4.332435 12 H 2.187380 1.118187 3.696759 3.354823 2.470494 13 C 2.451349 1.535605 2.508744 2.839052 3.290020 14 H 3.430263 2.181322 3.272329 3.855840 4.234895 15 H 2.733293 2.173737 3.265185 3.250328 3.299984 16 O 3.480111 3.503038 3.502908 3.480008 4.009485 17 C 2.943884 2.531198 3.506853 3.425825 3.436421 18 O 3.603338 3.188960 4.644119 4.350158 3.776472 19 C 3.426120 3.507009 2.531184 2.944057 4.221596 20 O 4.350640 4.644344 3.189022 3.603732 5.088845 21 C 2.839010 2.508760 1.535604 2.451322 3.852169 22 H 3.855860 3.272442 2.181329 3.430253 4.899464 23 H 3.250140 3.265101 2.173736 2.733174 4.116374 6 7 8 9 10 6 H 0.000000 7 C 3.869069 0.000000 8 H 4.923622 1.120286 0.000000 9 C 3.300860 1.548556 2.219750 0.000000 10 H 4.242975 2.219751 2.371404 1.120286 0.000000 11 H 2.470491 3.501392 4.220390 2.192008 2.528873 12 H 4.332432 2.192010 2.528809 3.501392 4.220254 13 C 3.852228 2.468476 2.724545 2.907949 3.322742 14 H 4.899463 2.702130 2.474660 3.297498 3.404868 15 H 4.116610 3.449087 3.738098 3.931946 4.407950 16 O 4.009307 2.400509 3.135621 2.400502 3.135722 17 C 4.221223 1.511743 2.158474 2.413069 3.174383 18 O 5.088226 2.507654 2.890628 3.623921 4.340246 19 C 3.436592 2.413075 3.174255 1.511738 2.158475 20 O 3.776953 3.623925 4.340060 2.507642 2.890539 21 C 3.289987 2.908070 3.323064 2.468463 2.724419 22 H 4.234850 3.297792 3.405430 2.702189 2.474597 23 H 3.299863 3.931994 4.408232 3.449080 3.738039 11 12 13 14 15 11 H 0.000000 12 H 4.814060 0.000000 13 C 3.493543 2.204168 0.000000 14 H 4.191978 2.542905 1.119293 0.000000 15 H 4.172807 2.516248 1.119421 1.807097 0.000000 16 O 4.041957 4.042185 4.661878 5.075672 5.546827 17 C 4.353807 2.821255 3.840828 4.137564 4.685262 18 O 5.530249 3.050825 4.619328 4.842976 5.327812 19 C 2.821139 4.354006 4.270599 4.731689 5.216333 20 O 3.050758 5.530522 5.299362 5.800841 6.209676 21 C 2.204172 3.493550 1.526051 2.184876 2.183005 22 H 2.542864 4.192093 2.184879 2.307180 2.928420 23 H 2.516309 4.172700 2.183008 2.928503 2.301636 16 17 18 19 20 16 O 0.000000 17 C 1.397957 0.000000 18 O 2.220555 1.219778 0.000000 19 C 1.397953 2.284424 3.403651 0.000000 20 O 2.220562 3.403658 4.419936 1.219778 0.000000 21 C 4.661858 4.270609 5.299347 3.840816 4.619312 22 H 5.075760 4.731911 5.801111 4.137545 4.842836 23 H 5.546727 5.216218 6.209481 4.685248 5.327849 21 22 23 21 C 0.000000 22 H 1.119293 0.000000 23 H 1.119422 1.807097 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): 1.3082391 0.8897585 0.6634794 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 473.6989065304 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.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) = -0.160026358317 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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=5.74D-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 0.000714527 -0.000016927 0.000270117 2 6 0.000151676 0.000012022 0.000259202 3 6 0.000152579 -0.000011791 0.000258308 4 6 0.000715296 0.000018219 0.000269733 5 1 0.000099772 0.000014631 -0.000001049 6 1 0.000099915 -0.000014526 -0.000001202 7 6 -0.000024317 0.000005093 0.000463201 8 1 0.000003645 0.000006807 0.000035104 9 6 -0.000024450 -0.000004606 0.000463445 10 1 0.000003552 -0.000006723 0.000035099 11 1 0.000012510 -0.000002300 0.000022239 12 1 0.000012352 0.000002322 0.000022386 13 6 -0.000059002 -0.000013414 -0.000218085 14 1 -0.000037496 0.000004042 -0.000003402 15 1 -0.000003197 0.000003741 -0.000054605 16 8 -0.000445899 -0.000000156 -0.000839355 17 6 -0.000220529 0.000009466 -0.000010394 18 8 -0.000414880 0.000040784 -0.000342821 19 6 -0.000220699 -0.000009548 -0.000009417 20 8 -0.000415500 -0.000041359 -0.000340544 21 6 -0.000058947 0.000012382 -0.000219502 22 1 -0.000037628 -0.000004358 -0.000003463 23 1 -0.000003282 -0.000003802 -0.000054993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000839355 RMS 0.000225173 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 = 0.018383034 at pt 145 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 5.93391 # 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 1.034570 -0.672250 1.460212 2 6 0 1.154014 -1.289606 0.095118 3 6 0 1.153875 1.289598 0.095589 4 6 0 1.034469 0.671725 1.460454 5 1 0 0.961143 -1.315906 2.341389 6 1 0 0.960944 1.315050 2.341864 7 6 0 -0.003426 -0.774212 -0.773350 8 1 0 0.090683 -1.183685 -1.812389 9 6 0 -0.003443 0.774393 -0.773156 10 1 0 0.090801 1.184129 -1.812079 11 1 0 1.143813 2.407056 0.133881 12 1 0 1.144087 -2.407080 0.132997 13 6 0 2.451152 -0.762915 -0.537386 14 1 0 2.542374 -1.153203 -1.582454 15 1 0 3.323436 -1.150884 0.047060 16 8 0 -2.114192 -0.000032 0.066528 17 6 0 -1.360661 -1.142379 -0.219356 18 8 0 -1.908113 -2.209667 0.002195 19 6 0 -1.360754 1.142401 -0.219253 20 8 0 -1.908329 2.209630 0.002276 21 6 0 2.451108 0.763288 -0.537038 22 1 0 2.542408 1.154062 -1.581918 23 1 0 3.323310 1.151043 0.047672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502956 0.000000 3 C 2.392755 2.579204 0.000000 4 C 1.343975 2.392750 1.502957 0.000000 5 H 1.093690 2.254689 3.445201 2.175339 0.000000 6 H 2.175337 3.445196 2.254689 1.093690 2.630956 7 C 2.465082 1.536078 2.520657 2.856193 3.305363 8 H 3.444184 2.186430 3.299680 3.878759 4.246063 9 C 2.856253 2.520655 1.536079 2.465119 3.873005 10 H 3.878754 3.299574 2.186424 3.444203 4.925340 11 H 3.354581 3.696880 1.118160 2.187036 4.332079 12 H 2.187037 1.118160 3.696880 3.354578 2.470046 13 C 2.450576 1.536240 2.509262 2.838406 3.288354 14 H 3.429666 2.181834 3.272772 3.855311 4.233593 15 H 2.732214 2.174384 3.265777 3.249454 3.297211 16 O 3.508409 3.513544 3.513438 3.508326 4.045269 17 C 2.962954 2.538535 3.512349 3.442293 3.460968 18 O 3.626134 3.198714 4.650736 4.368950 3.808316 19 C 3.442548 3.512484 2.538534 2.963114 4.241623 20 O 4.369378 4.650937 3.198790 3.626499 5.112213 21 C 2.838373 2.509272 1.536240 2.450556 3.850764 22 H 3.855327 3.272858 2.181839 3.429658 4.898313 23 H 3.249308 3.265711 2.174384 2.732123 4.114221 6 7 8 9 10 6 H 0.000000 7 C 3.872930 0.000000 8 H 4.925327 1.120770 0.000000 9 C 3.305405 1.548606 2.218769 0.000000 10 H 4.246120 2.218770 2.367815 1.120771 0.000000 11 H 2.470042 3.501385 4.217876 2.191918 2.528072 12 H 4.332077 2.191918 2.528019 3.501387 4.217762 13 C 3.850810 2.465920 2.715602 2.905846 3.314677 14 H 4.898313 2.698033 2.462639 3.294203 3.395005 15 H 4.114404 3.447167 3.729520 3.930340 4.399843 16 O 4.045127 2.400018 3.129351 2.400013 3.129440 17 C 4.241303 1.511471 2.155425 2.413038 3.171143 18 O 5.111670 2.507954 2.887999 3.624024 4.336485 19 C 3.461129 2.413042 3.171029 1.511467 2.155423 20 O 3.808763 3.624026 4.336317 2.507945 2.887915 21 C 3.288329 2.905940 3.314940 2.465907 2.715490 22 H 4.233558 3.294434 3.395458 2.698074 2.462571 23 H 3.297119 3.930377 4.400076 3.447160 3.729462 11 12 13 14 15 11 H 0.000000 12 H 4.814136 0.000000 13 C 3.494059 2.204793 0.000000 14 H 4.192520 2.543656 1.119291 0.000000 15 H 4.173395 2.516938 1.119364 1.807036 0.000000 16 O 4.051322 4.051503 4.667877 5.072727 5.558114 17 C 4.358401 2.827964 3.843833 4.134227 4.691675 18 O 5.535858 3.061373 4.624655 4.840874 5.337803 19 C 2.827882 4.358569 4.273414 4.728903 5.222233 20 O 3.061351 5.536094 5.303992 5.799032 6.218233 21 C 2.204797 3.494064 1.526203 2.184985 2.183158 22 H 2.543625 4.192608 2.184988 2.307264 2.928540 23 H 2.516984 4.173313 2.183160 2.928604 2.301927 16 17 18 19 20 16 O 0.000000 17 C 1.398034 0.000000 18 O 2.220157 1.219791 0.000000 19 C 1.398031 2.284780 3.403674 0.000000 20 O 2.220161 3.403679 4.419297 1.219792 0.000000 21 C 4.667860 4.273415 5.303965 3.843827 4.624657 22 H 5.072793 4.729076 5.799243 4.134207 4.840760 23 H 5.558036 5.222134 6.218057 4.691672 5.337857 21 22 23 21 C 0.000000 22 H 1.119291 0.000000 23 H 1.119365 1.807036 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): 1.3078285 0.8855123 0.6612820 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 473.4104471215 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000470 0.000000 0.000132 Rot= 1.000000 0.000001 -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) = -0.160131242352 A.U. after 12 cycles NFock= 11 Conv=0.25D-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 0.000374563 -0.000017070 0.000132082 2 6 0.000089148 0.000014455 0.000145140 3 6 0.000089666 -0.000014219 0.000144259 4 6 0.000374999 0.000018283 0.000131676 5 1 0.000052754 0.000013887 -0.000014042 6 1 0.000052837 -0.000013791 -0.000014194 7 6 -0.000024564 0.000004049 0.000252496 8 1 0.000000278 0.000003401 0.000019440 9 6 -0.000024599 -0.000003987 0.000252516 10 1 0.000000211 -0.000003379 0.000019408 11 1 0.000007001 -0.000002463 0.000011911 12 1 0.000006926 0.000002488 0.000012058 13 6 -0.000037134 -0.000012034 -0.000109010 14 1 -0.000020829 0.000004478 0.000008656 15 1 -0.000010997 0.000004345 -0.000033832 16 8 -0.000166203 -0.000000105 -0.000396228 17 6 -0.000132239 0.000000272 0.000005247 18 8 -0.000215250 0.000039460 -0.000220161 19 6 -0.000132226 -0.000000637 0.000005954 20 8 -0.000215193 -0.000039777 -0.000217938 21 6 -0.000037100 0.000011458 -0.000109979 22 1 -0.000020915 -0.000004703 0.000008669 23 1 -0.000011134 -0.000004411 -0.000034128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396228 RMS 0.000117521 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 = 0.032207799 at pt 195 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25874 NET REACTION COORDINATE UP TO THIS POINT = 6.19264 # 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 1.049871 -0.672175 1.466157 2 6 0 1.156920 -1.289673 0.100357 3 6 0 1.156809 1.289685 0.100754 4 6 0 1.049797 0.671753 1.466361 5 1 0 0.985959 -1.315720 2.348167 6 1 0 0.985813 1.315021 2.348569 7 6 0 -0.003534 -0.774234 -0.763555 8 1 0 0.092016 -1.181915 -1.803686 9 6 0 -0.003563 0.774411 -0.763370 10 1 0 0.092061 1.182344 -1.803396 11 1 0 1.146892 2.407104 0.139396 12 1 0 1.147107 -2.407105 0.138652 13 6 0 2.449899 -0.763011 -0.542128 14 1 0 2.533145 -1.153322 -1.587849 15 1 0 3.326543 -1.151019 0.035621 16 8 0 -2.121160 -0.000045 0.057465 17 6 0 -1.364409 -1.142566 -0.219369 18 8 0 -1.915944 -2.209393 -0.005721 19 6 0 -1.364493 1.142568 -0.219212 20 8 0 -1.916130 2.209328 -0.005495 21 6 0 2.449855 0.763338 -0.541854 22 1 0 2.533136 1.154030 -1.587430 23 1 0 3.326444 1.151190 0.036083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502722 0.000000 3 C 2.392625 2.579358 0.000000 4 C 1.343928 2.392621 1.502722 0.000000 5 H 1.093699 2.254452 3.445023 2.175248 0.000000 6 H 2.175247 3.445020 2.254452 1.093699 2.630740 7 C 2.468135 1.535798 2.520553 2.858831 3.309851 8 H 3.445170 2.184265 3.296890 3.879000 4.249108 9 C 2.858867 2.520553 1.535799 2.468158 3.876784 10 H 3.878997 3.296827 2.184261 3.445181 4.926951 11 H 3.354350 3.696997 1.118131 2.186711 4.331741 12 H 2.186712 1.118132 3.696997 3.354348 2.469625 13 C 2.449803 1.536864 2.509769 2.837757 3.286702 14 H 3.429075 2.182344 3.273219 3.854792 4.232302 15 H 2.731109 2.175012 3.266347 3.248552 3.294439 16 O 3.534347 3.522895 3.522834 3.534299 4.078296 17 C 2.981780 2.545774 3.517792 3.458588 3.485176 18 O 3.650414 3.209304 4.657971 4.389037 3.841937 19 C 3.458744 3.517875 2.545777 2.981881 4.261365 20 O 4.389303 4.658095 3.209359 3.650647 5.136906 21 C 2.837738 2.509775 1.536865 2.449792 3.849376 22 H 3.854801 3.273268 2.182348 3.429071 4.897177 23 H 3.248470 3.266310 2.175013 2.731058 4.112085 6 7 8 9 10 6 H 0.000000 7 C 3.876739 0.000000 8 H 4.926945 1.121253 0.000000 9 C 3.309877 1.548645 2.217793 0.000000 10 H 4.249142 2.217794 2.364260 1.121253 0.000000 11 H 2.469623 3.501388 4.215376 2.191854 2.527281 12 H 4.331740 2.191853 2.527248 3.501389 4.215308 13 C 3.849401 2.463431 2.706773 2.903806 3.306751 14 H 4.897177 2.694051 2.450819 3.291019 3.385364 15 H 4.112189 3.445296 3.721044 3.928774 4.391860 16 O 4.078215 2.399538 3.123916 2.399536 3.123972 17 C 4.261171 1.511220 2.152390 2.413014 3.167910 18 O 5.136571 2.508247 2.884492 3.624130 4.332159 19 C 3.485279 2.413016 3.167838 1.511217 2.152388 20 O 3.842223 3.624130 4.332052 2.508241 2.884437 21 C 3.286688 2.903860 3.306907 2.463423 2.706704 22 H 4.232283 3.291151 3.385628 2.694073 2.450773 23 H 3.294387 3.928796 4.391999 3.445292 3.721006 11 12 13 14 15 11 H 0.000000 12 H 4.814210 0.000000 13 C 3.494558 2.205396 0.000000 14 H 4.193055 2.544382 1.119288 0.000000 15 H 4.173953 2.517600 1.119307 1.806970 0.000000 16 O 4.059711 4.059815 4.672923 5.069484 5.568006 17 C 4.362970 2.834599 3.846710 4.130833 4.697884 18 O 5.542028 3.072818 4.630371 4.838678 5.348414 19 C 2.834556 4.363070 4.276107 4.726083 5.227934 20 O 3.072819 5.542171 5.308953 5.797181 6.227298 21 C 2.205398 3.494561 1.526350 2.185092 2.183305 22 H 2.544366 4.193104 2.185094 2.307352 2.928658 23 H 2.517626 4.173907 2.183307 2.928695 2.302209 16 17 18 19 20 16 O 0.000000 17 C 1.398093 0.000000 18 O 2.219758 1.219818 0.000000 19 C 1.398092 2.285134 3.403721 0.000000 20 O 2.219759 3.403723 4.418721 1.219818 0.000000 21 C 4.672914 4.276105 5.308933 3.846708 4.630377 22 H 5.069522 4.726183 5.797304 4.130819 4.838610 23 H 5.567962 5.227875 6.227191 4.697887 5.348455 21 22 23 21 C 0.000000 22 H 1.119288 0.000000 23 H 1.119307 1.806970 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): 1.3074233 0.8812883 0.6590805 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 473.1260617345 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000465 0.000000 0.000135 Rot= 1.000000 0.000002 -0.000172 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) = -0.160170388278 A.U. after 12 cycles NFock= 11 Conv=0.27D-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 0.000040953 -0.000017645 -0.000000678 2 6 0.000026191 0.000016683 0.000031753 3 6 0.000026368 -0.000016501 0.000031118 4 6 0.000041125 0.000018467 -0.000000992 5 1 0.000007001 0.000013502 -0.000026839 6 1 0.000007040 -0.000013491 -0.000027007 7 6 -0.000020747 0.000000615 0.000040569 8 1 -0.000002310 0.000000146 0.000003543 9 6 -0.000020499 -0.000000796 0.000040496 10 1 -0.000002318 -0.000000151 0.000003496 11 1 0.000001365 -0.000002570 0.000001681 12 1 0.000001375 0.000002602 0.000001792 13 6 -0.000011761 -0.000010144 -0.000002655 14 1 -0.000003807 0.000004569 0.000018962 15 1 -0.000017088 0.000004577 -0.000012435 16 8 0.000044562 -0.000000005 -0.000038273 17 6 -0.000051282 -0.000031711 0.000013712 18 8 0.000009004 0.000056914 -0.000048603 19 6 -0.000050897 0.000030497 0.000013957 20 8 0.000008689 -0.000056077 -0.000046901 21 6 -0.000011721 0.000009964 -0.000003115 22 1 -0.000003870 -0.000004724 0.000019124 23 1 -0.000017373 -0.000004720 -0.000012705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056914 RMS 0.000023584 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 231 Maximum DWI gradient std dev = 0.126060585 at pt 616 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25760 NET REACTION COORDINATE UP TO THIS POINT = 6.45025 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000288 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.929408 -0.703718 1.421452 2 6 0 1.398264 -1.361261 0.298542 3 6 0 1.397903 1.361188 0.299118 4 6 0 0.929204 0.703051 1.421744 5 1 0 0.420019 -1.252259 2.228594 6 1 0 0.419594 1.251122 2.229068 7 6 0 -0.207437 -0.697805 -1.049799 8 1 0 0.239050 -1.355127 -1.800332 9 6 0 -0.207429 0.697860 -1.049754 10 1 0 0.239097 1.355210 -1.800221 11 1 0 1.238172 2.445505 0.182242 12 1 0 1.238933 -2.445585 0.181205 13 6 0 2.483159 -0.761129 -0.527488 14 1 0 2.430061 -1.144317 -1.580933 15 1 0 3.460816 -1.128096 -0.104607 16 8 0 -2.073752 0.000005 0.208571 17 6 0 -1.386221 -1.139594 -0.254335 18 8 0 -1.867239 -2.219810 0.046645 19 6 0 -1.386245 1.139623 -0.254355 20 8 0 -1.867312 2.219826 0.046595 21 6 0 2.483121 0.761709 -0.526960 22 1 0 2.430354 1.145704 -1.580144 23 1 0 3.460613 1.128418 -0.103472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383154 0.000000 3 C 2.396446 2.722449 0.000000 4 C 1.406769 2.396452 1.383152 0.000000 5 H 1.100842 2.166551 3.392527 2.175664 0.000000 6 H 2.175674 3.392532 2.166543 1.100844 2.503382 7 C 2.720208 2.199199 2.938732 3.059882 3.383634 8 H 3.358693 2.397726 3.623396 3.885123 4.034300 9 C 3.060012 2.938730 2.199216 2.720342 3.865775 10 H 3.885215 3.623216 2.397935 3.358961 4.802393 11 H 3.398320 3.811905 1.102233 2.160549 4.304694 12 H 2.160583 1.102231 3.811915 3.398350 2.507279 13 C 2.493151 1.489792 2.522952 2.891038 3.477605 14 H 3.385321 2.155017 3.298105 3.831632 4.308644 15 H 2.986131 2.114477 3.258088 3.477342 3.834800 16 O 3.314404 3.730421 3.730067 3.314182 3.444931 17 C 2.891434 2.847485 3.783063 3.400849 3.072480 18 O 3.465525 3.385863 4.852673 4.272482 3.305844 19 C 3.401248 3.783334 2.847263 2.891575 3.892137 20 O 4.273053 4.853004 3.385655 3.465853 4.695570 21 C 2.890988 2.522969 1.489792 2.493100 3.988175 22 H 3.831811 3.298415 2.154998 3.385369 4.929316 23 H 3.476941 3.257822 2.114482 2.985842 4.511249 6 7 8 9 10 6 H 0.000000 7 C 3.865547 0.000000 8 H 4.802207 1.093033 0.000000 9 C 3.383774 1.395665 2.231023 0.000000 10 H 4.034673 2.231008 2.710337 1.093022 0.000000 11 H 2.507213 3.672616 4.401550 2.581053 2.473267 12 H 4.304731 2.581103 2.472925 3.672665 4.401337 13 C 3.988239 2.741555 2.647451 3.104943 3.336848 14 H 4.929119 2.727246 2.212037 3.260693 3.331072 15 H 4.511735 3.812430 3.647850 4.205168 4.406971 16 O 3.444484 2.356601 3.349795 2.356596 3.349791 17 C 3.891501 1.489118 2.253457 2.323463 3.354917 18 O 4.694672 2.504721 2.931800 3.531268 4.541843 19 C 3.072601 2.323460 3.354908 1.489101 2.253424 20 O 3.306283 3.531266 4.541827 2.504711 2.931766 21 C 3.477551 3.105261 3.337413 2.741614 2.647467 22 H 4.308638 3.261554 3.332334 2.727595 2.212223 23 H 3.834527 4.205380 4.407471 3.812527 3.648090 11 12 13 14 15 11 H 0.000000 12 H 4.891090 0.000000 13 C 3.512294 2.210823 0.000000 14 H 4.173272 2.493435 1.122230 0.000000 15 H 4.218181 2.598890 1.126635 1.800628 0.000000 16 O 4.117038 4.117711 4.678306 4.979571 5.657043 17 C 4.464411 2.964245 3.897429 4.040284 4.849363 18 O 5.605990 3.117272 4.624212 4.719372 5.440853 19 C 2.963698 4.464863 4.319693 4.641162 5.353408 20 O 3.116627 5.606509 5.304928 5.695061 6.294473 21 C 2.210890 3.512298 1.522838 2.178671 2.169247 22 H 2.493348 4.173631 2.178735 2.290021 2.899867 23 H 2.599153 4.217868 2.169238 2.900044 2.256515 16 17 18 19 20 16 O 0.000000 17 C 1.409137 0.000000 18 O 2.235274 1.220178 0.000000 19 C 1.409147 2.279217 3.407015 0.000000 20 O 2.235275 3.407008 4.439636 1.220178 0.000000 21 C 4.678279 4.319848 5.305102 3.897324 4.623996 22 H 4.979869 4.641832 5.695825 4.040320 4.719105 23 H 5.656844 5.353358 6.294376 4.849219 5.440632 21 22 23 21 C 0.000000 22 H 1.122244 0.000000 23 H 1.126636 1.800637 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): 1.2556570 0.8559090 0.6498224 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 468.4148867992 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= -0.005952 -0.000001 -0.004590 Rot= 0.999999 -0.000004 0.001511 -0.000002 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.522432192389E-01 A.U. after 16 cycles NFock= 15 Conv=0.72D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.71D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.07D-04 Max=6.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.12D-04 Max=1.88D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.58D-05 Max=3.59D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.62D-06 Max=7.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.24D-06 Max=2.00D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.47D-07 Max=3.24D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 36 RMS=5.31D-08 Max=7.89D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.29D-08 Max=1.88D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.10D-09 Max=4.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000297727 -0.001935938 -0.000947590 2 6 0.006265723 -0.002233802 0.005902685 3 6 0.006266748 0.002238492 0.005906081 4 6 0.000288174 0.001934372 -0.000945724 5 1 -0.000413499 0.000146326 -0.000277628 6 1 -0.000412603 -0.000148861 -0.000276919 7 6 -0.005594973 0.001747008 -0.006377783 8 1 0.000392078 0.000031972 0.000817983 9 6 -0.005594575 -0.001754827 -0.006376689 10 1 0.000401393 -0.000027752 0.000816701 11 1 0.000242216 0.000033019 0.000136075 12 1 0.000235980 -0.000034323 0.000141925 13 6 -0.000182510 -0.000005584 0.000143320 14 1 -0.000206401 -0.000028140 0.000049150 15 1 0.000111057 0.000073240 -0.000227645 16 8 -0.000594537 0.000002282 0.001052620 17 6 -0.000845224 -0.000015014 0.000129784 18 8 0.000239279 -0.000126152 0.000113620 19 6 -0.000851005 0.000013197 0.000140542 20 8 0.000239117 0.000126685 0.000113455 21 6 -0.000189565 0.000017785 0.000137506 22 1 -0.000204637 0.000017071 0.000056176 23 1 0.000110039 -0.000071055 -0.000227644 ------------------------------------------------------------------- Cartesian Forces: Max 0.006377783 RMS 0.002165529 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011683 at pt 1 Maximum DWI gradient std dev = 0.030855368 at pt 22 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 0.25880 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.930207 -0.707973 1.419002 2 6 0 1.411337 -1.365646 0.311438 3 6 0 1.410976 1.365578 0.312021 4 6 0 0.929990 0.707309 1.419295 5 1 0 0.408909 -1.249674 2.223173 6 1 0 0.408483 1.248517 2.223661 7 6 0 -0.219627 -0.692756 -1.062653 8 1 0 0.252203 -1.360525 -1.787211 9 6 0 -0.219613 0.692805 -1.062605 10 1 0 0.252332 1.360614 -1.787052 11 1 0 1.244530 2.447622 0.185913 12 1 0 1.245228 -2.447696 0.184924 13 6 0 2.482917 -0.761094 -0.527194 14 1 0 2.424851 -1.144817 -1.580030 15 1 0 3.464196 -1.126550 -0.110313 16 8 0 -2.074684 0.000006 0.210333 17 6 0 -1.388010 -1.139518 -0.254318 18 8 0 -1.866919 -2.220112 0.046913 19 6 0 -1.388035 1.139545 -0.254324 20 8 0 -1.866993 2.220129 0.046864 21 6 0 2.482871 0.761677 -0.526673 22 1 0 2.425145 1.146120 -1.579262 23 1 0 3.463980 1.126909 -0.109192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375034 0.000000 3 C 2.399200 2.731223 0.000000 4 C 1.415282 2.399205 1.375035 0.000000 5 H 1.100855 2.161722 3.390602 2.178882 0.000000 6 H 2.178881 3.390598 2.161727 1.100854 2.498191 7 C 2.735135 2.236281 2.964006 3.072762 3.391441 8 H 3.341454 2.397487 3.630587 3.875179 4.014974 9 C 3.072888 2.963986 2.236301 2.735255 3.868410 10 H 3.875222 3.630350 2.397621 3.341659 4.787486 11 H 3.402512 3.818978 1.102011 2.156121 4.303335 12 H 2.156113 1.102012 3.818989 3.402514 2.507816 13 C 2.490264 1.488983 2.525089 2.890780 3.479187 14 H 3.379200 2.157227 3.303011 3.828959 4.305737 15 H 2.989166 2.109329 3.256498 3.482088 3.846439 16 O 3.315340 3.745339 3.744990 3.315106 3.432412 17 C 2.891429 2.864883 3.798759 3.403656 3.062517 18 O 3.463106 3.398094 4.865393 4.275035 3.295034 19 C 3.404055 3.799019 2.864664 2.891551 3.882700 20 O 4.275613 4.865719 3.397888 3.463423 4.685678 21 C 2.890725 2.525097 1.488980 2.490218 3.988546 22 H 3.829111 3.303259 2.157232 3.379258 4.925804 23 H 3.481691 3.256240 2.109315 2.988886 4.519019 6 7 8 9 10 6 H 0.000000 7 C 3.868194 0.000000 8 H 4.787339 1.092485 0.000000 9 C 3.391587 1.385561 2.227966 0.000000 10 H 4.015316 2.227964 2.721139 1.092486 0.000000 11 H 2.507837 3.683022 4.402263 2.604207 2.461429 12 H 4.303322 2.604240 2.461169 3.683047 4.402017 13 C 3.988611 2.755927 2.631168 3.115150 3.326318 14 H 4.925632 2.732270 2.193137 3.261560 3.322631 15 H 4.519487 3.829580 3.630926 4.217507 4.394713 16 O 3.431965 2.354070 3.354941 2.354066 3.354967 17 C 3.882071 1.489336 2.255860 2.318596 3.360157 18 O 4.684770 2.505499 2.931480 3.525583 4.547115 19 C 3.062639 2.318598 3.360130 1.489330 2.255866 20 O 3.295491 3.525584 4.547077 2.505494 2.931477 21 C 3.479143 3.115469 3.326947 2.755973 2.631081 22 H 4.305767 3.262387 3.323882 2.732613 2.193239 23 H 3.846174 4.217728 4.395291 3.829661 3.631049 11 12 13 14 15 11 H 0.000000 12 H 4.895318 0.000000 13 C 3.512547 2.209890 0.000000 14 H 4.173408 2.490797 1.122087 0.000000 15 H 4.217745 2.599310 1.127056 1.800178 0.000000 16 O 4.124149 4.124767 4.679203 4.976126 5.661371 17 C 4.471202 2.972912 3.898942 4.036762 4.854360 18 O 5.611433 3.123507 4.623787 4.714073 5.444389 19 C 2.972419 4.471611 4.321014 4.638308 5.357245 20 O 3.122925 5.611913 5.304616 5.691183 6.296550 21 C 2.209905 3.512578 1.522771 2.178909 2.168353 22 H 2.490703 4.173736 2.178910 2.290937 2.898701 23 H 2.599486 4.217483 2.168355 2.898947 2.253459 16 17 18 19 20 16 O 0.000000 17 C 1.409232 0.000000 18 O 2.235799 1.219745 0.000000 19 C 1.409234 2.279063 3.406959 0.000000 20 O 2.235801 3.406958 4.440241 1.219745 0.000000 21 C 4.679169 4.321162 5.304784 3.898830 4.623564 22 H 4.976413 4.638941 5.691904 4.036812 4.713834 23 H 5.661166 5.357197 6.296459 4.854202 5.444149 21 22 23 21 C 0.000000 22 H 1.122084 0.000000 23 H 1.127058 1.800182 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): 1.2530489 0.8534347 0.6485386 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 468.1570423930 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000129 0.000000 0.000119 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.540865706966E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.86D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.39D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.00D-04 Max=6.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.77D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.32D-05 Max=3.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.70D-06 Max=5.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.01D-06 Max=1.59D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.99D-07 Max=2.58D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 32 RMS=3.76D-08 Max=4.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=8.23D-09 Max=1.05D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.98D-09 Max=3.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000373898 -0.002569634 -0.001321670 2 6 0.010122052 -0.003585127 0.009266018 3 6 0.010120798 0.003585697 0.009269424 4 6 0.000370918 0.002571618 -0.001320826 5 1 -0.000671649 0.000197068 -0.000392453 6 1 -0.000671962 -0.000197176 -0.000392597 7 6 -0.009030211 0.002642073 -0.010078698 8 1 0.000615668 -0.000104287 0.001018519 9 6 -0.009026602 -0.002641340 -0.010078377 10 1 0.000615173 0.000102945 0.001020053 11 1 0.000492388 0.000150913 0.000304246 12 1 0.000492062 -0.000150786 0.000304156 13 6 -0.000041877 -0.000009506 0.000352379 14 1 -0.000373764 -0.000031190 0.000081147 15 1 0.000230728 0.000118162 -0.000418329 16 8 -0.000985642 -0.000000175 0.001960903 17 6 -0.001591503 0.000073402 -0.000109361 18 8 0.000367997 -0.000315302 0.000315138 19 6 -0.001589557 -0.000073752 -0.000105926 20 8 0.000368278 0.000315322 0.000315544 21 6 -0.000043713 0.000008091 0.000349311 22 1 -0.000374264 0.000030480 0.000080466 23 1 0.000230784 -0.000117495 -0.000419065 ------------------------------------------------------------------- Cartesian Forces: Max 0.010122052 RMS 0.003438840 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000012861 at pt 19 Maximum DWI gradient std dev = 0.023142137 at pt 25 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25871 NET REACTION COORDINATE UP TO THIS POINT = 0.51750 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.930758 -0.711500 1.417092 2 6 0 1.424792 -1.370272 0.323969 3 6 0 1.424430 1.370204 0.324556 4 6 0 0.930538 0.710838 1.417386 5 1 0 0.397930 -1.247141 2.217773 6 1 0 0.397499 1.245983 2.218258 7 6 0 -0.231884 -0.688756 -1.075860 8 1 0 0.263301 -1.365434 -1.775405 9 6 0 -0.231867 0.688805 -1.075810 10 1 0 0.263429 1.365516 -1.775242 11 1 0 1.253379 2.450532 0.191539 12 1 0 1.254075 -2.450604 0.190548 13 6 0 2.483062 -0.761088 -0.526668 14 1 0 2.418670 -1.145159 -1.578926 15 1 0 3.468535 -1.124841 -0.117310 16 8 0 -2.075670 0.000006 0.212444 17 6 0 -1.390320 -1.139371 -0.254713 18 8 0 -1.866562 -2.220483 0.047310 19 6 0 -1.390343 1.139397 -0.254715 20 8 0 -1.866636 2.220500 0.047262 21 6 0 2.483014 0.761669 -0.526150 22 1 0 2.418957 1.146453 -1.578166 23 1 0 3.468322 1.125209 -0.116199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368564 0.000000 3 C 2.402256 2.740475 0.000000 4 C 1.422338 2.402262 1.368565 0.000000 5 H 1.100867 2.157800 3.389464 2.181278 0.000000 6 H 2.181277 3.389461 2.157805 1.100866 2.493124 7 C 2.750829 2.273447 2.990628 3.086480 3.399482 8 H 3.326434 2.399262 3.638924 3.866526 3.997197 9 C 3.086602 2.990602 2.273466 2.750945 3.871979 10 H 3.866564 3.638680 2.399396 3.326637 4.773703 11 H 3.406539 3.826939 1.101845 2.152548 4.302349 12 H 2.152540 1.101846 3.826951 3.406541 2.508176 13 C 2.488033 1.488161 2.527387 2.890716 3.480801 14 H 3.373139 2.158582 3.307386 3.825852 4.302175 15 H 2.994254 2.105196 3.255589 3.488042 3.859558 16 O 3.316025 3.760762 3.760413 3.315788 3.419856 17 C 2.892302 2.883235 3.815276 3.406695 3.053300 18 O 3.460973 3.410633 4.878578 4.277092 3.284240 19 C 3.407090 3.815534 2.883014 2.892416 3.873846 20 O 4.277671 4.878904 3.410427 3.461286 4.675886 21 C 2.890660 2.527391 1.488159 2.487991 3.988986 22 H 3.826002 3.307625 2.158588 3.373201 4.921686 23 H 3.487651 3.255331 2.105180 2.993982 4.527999 6 7 8 9 10 6 H 0.000000 7 C 3.871763 0.000000 8 H 4.773557 1.092000 0.000000 9 C 3.399622 1.377561 2.225875 0.000000 10 H 3.997538 2.225871 2.730950 1.091998 0.000000 11 H 2.508199 3.696949 4.405759 2.629792 2.454687 12 H 4.302335 2.629824 2.454424 3.696969 4.405506 13 C 3.989050 2.770880 2.617617 3.126433 3.317853 14 H 4.921513 2.736204 2.175486 3.262191 3.314678 15 H 4.528460 3.847348 3.616724 4.230958 4.384441 16 O 3.419402 2.352374 3.359576 2.352372 3.359598 17 C 3.873215 1.489735 2.257890 2.314831 3.364722 18 O 4.674973 2.505967 2.930822 3.521021 4.551697 19 C 3.053413 2.314832 3.364700 1.489730 2.257896 20 O 3.284694 3.521020 4.551666 2.505963 2.930818 21 C 3.480762 3.126753 3.318483 2.770922 2.617522 22 H 4.302213 3.263014 3.315921 2.736543 2.175576 23 H 3.859304 4.231186 4.385022 3.847427 3.616837 11 12 13 14 15 11 H 0.000000 12 H 4.901137 0.000000 13 C 3.513181 2.208908 0.000000 14 H 4.173900 2.488274 1.122009 0.000000 15 H 4.217297 2.599281 1.127408 1.799709 0.000000 16 O 4.133773 4.134388 4.680554 4.971870 5.666765 17 C 4.480590 2.985032 3.901300 4.032614 4.860819 18 O 5.619005 3.132387 4.623691 4.707885 5.448926 19 C 2.984540 4.480994 4.323085 4.634793 5.362308 20 O 3.131809 5.619482 5.304633 5.686474 6.299400 21 C 2.208922 3.513210 1.522757 2.179098 2.167331 22 H 2.488182 4.174221 2.179098 2.291612 2.897325 23 H 2.599453 4.217039 2.167334 2.897569 2.250050 16 17 18 19 20 16 O 0.000000 17 C 1.409298 0.000000 18 O 2.236418 1.219355 0.000000 19 C 1.409299 2.278768 3.406875 0.000000 20 O 2.236420 3.406875 4.440982 1.219356 0.000000 21 C 4.680518 4.323233 5.304800 3.901185 4.623467 22 H 4.972152 4.635419 5.687188 4.032658 4.707643 23 H 5.666562 5.362267 6.299315 4.860659 5.448684 21 22 23 21 C 0.000000 22 H 1.122007 0.000000 23 H 1.127410 1.799713 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): 1.2500974 0.8506781 0.6471175 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.8531681908 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000141 0.000000 0.000113 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.565015010574E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.87D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.23D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.94D-04 Max=6.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.04D-04 Max=1.63D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.12D-05 Max=3.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.98D-06 Max=4.69D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.12D-07 Max=1.14D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.67D-07 Max=1.87D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=2.96D-08 Max=2.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=7.36D-09 Max=1.01D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.87D-09 Max=2.81D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000261912 -0.002437507 -0.001190871 2 6 0.011927920 -0.004199430 0.010486814 3 6 0.011926174 0.004199507 0.010490074 4 6 0.000259548 0.002438935 -0.001189818 5 1 -0.000767329 0.000206982 -0.000432595 6 1 -0.000767650 -0.000207079 -0.000432875 7 6 -0.010516966 0.002391502 -0.011789335 8 1 0.000570407 -0.000146972 0.000967332 9 6 -0.010514481 -0.002391563 -0.011788753 10 1 0.000570339 0.000146690 0.000967338 11 1 0.000771714 0.000249493 0.000504334 12 1 0.000771677 -0.000249414 0.000504240 13 6 0.000348441 -0.000027682 0.000608548 14 1 -0.000497838 -0.000019204 0.000107952 15 1 0.000338118 0.000141151 -0.000579131 16 8 -0.001178819 0.000000013 0.002693547 17 6 -0.002296771 0.000169084 -0.000576403 18 8 0.000450334 -0.000464011 0.000544612 19 6 -0.002294572 -0.000169299 -0.000573363 20 8 0.000450828 0.000463891 0.000545213 21 6 0.000347002 0.000026845 0.000605604 22 1 -0.000498280 0.000018559 0.000107375 23 1 0.000338290 -0.000140493 -0.000579836 ------------------------------------------------------------------- Cartesian Forces: Max 0.011927920 RMS 0.003983697 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009572 at pt 45 Maximum DWI gradient std dev = 0.014325157 at pt 25 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25871 NET REACTION COORDINATE UP TO THIS POINT = 0.77622 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.931069 -0.714316 1.415664 2 6 0 1.438508 -1.374959 0.336116 3 6 0 1.438144 1.374890 0.336707 4 6 0 0.930847 0.713655 1.415959 5 1 0 0.387279 -1.244754 2.212464 6 1 0 0.386844 1.243594 2.212945 7 6 0 -0.244151 -0.685746 -1.089275 8 1 0 0.271708 -1.369763 -1.765661 9 6 0 -0.244131 0.685796 -1.089225 10 1 0 0.271834 1.369841 -1.765499 11 1 0 1.265254 2.454267 0.199462 12 1 0 1.265951 -2.454338 0.198470 13 6 0 2.483709 -0.761103 -0.525881 14 1 0 2.411506 -1.145276 -1.577590 15 1 0 3.473893 -1.123102 -0.125679 16 8 0 -2.076682 0.000006 0.214945 17 6 0 -1.393226 -1.139151 -0.255666 18 8 0 -1.866176 -2.220921 0.047870 19 6 0 -1.393246 1.139177 -0.255664 20 8 0 -1.866249 2.220938 0.047822 21 6 0 2.483660 0.761683 -0.525366 22 1 0 2.411788 1.146562 -1.576838 23 1 0 3.473683 1.123479 -0.124576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363586 0.000000 3 C 2.405422 2.749849 0.000000 4 C 1.427971 2.405429 1.363586 0.000000 5 H 1.100892 2.154696 3.388999 2.182945 0.000000 6 H 2.182945 3.388997 2.154702 1.100891 2.488348 7 C 2.767070 2.310432 3.018238 3.100829 3.407737 8 H 3.314392 2.403938 3.648787 3.859767 3.981766 9 C 3.100947 3.018208 2.310450 2.767181 3.876448 10 H 3.859805 3.648540 2.404074 3.314597 4.761683 11 H 3.410387 3.835578 1.101717 2.149749 4.301833 12 H 2.149740 1.101718 3.835590 3.410389 2.508252 13 C 2.486458 1.487381 2.529769 2.890853 3.482451 14 H 3.367045 2.159109 3.311073 3.822213 4.297895 15 H 3.001466 2.102255 3.255464 3.495341 3.874132 16 O 3.316406 3.776476 3.776127 3.316166 3.407435 17 C 2.894162 2.902504 3.832488 3.410063 3.045162 18 O 3.459089 3.423401 4.892015 4.278637 3.273596 19 C 3.410456 3.832742 2.902280 2.894270 3.865883 20 O 4.279216 4.892341 3.423195 3.459399 4.666378 21 C 2.890797 2.529769 1.487379 2.486419 3.989525 22 H 3.822363 3.311304 2.159113 3.367110 4.916893 23 H 3.494955 3.255205 2.102239 3.001203 4.538300 6 7 8 9 10 6 H 0.000000 7 C 3.876231 0.000000 8 H 4.761533 1.091553 0.000000 9 C 3.407872 1.371542 2.224630 0.000000 10 H 3.982108 2.224626 2.739605 1.091552 0.000000 11 H 2.508276 3.714677 4.412714 2.658279 2.454370 12 H 4.301818 2.658309 2.454105 3.714693 4.412458 13 C 3.989589 2.786451 2.607771 3.138787 3.312094 14 H 4.916718 2.739003 2.159746 3.262474 3.307465 15 H 4.538754 3.865702 3.606157 4.245496 4.376867 16 O 3.406975 2.351471 3.363629 2.351470 3.363649 17 C 3.865250 1.490252 2.259485 2.312071 3.368540 18 O 4.665460 2.506157 2.929831 3.517530 4.555542 19 C 3.045268 2.312071 3.368522 1.490249 2.259490 20 O 3.274048 3.517528 4.555515 2.506153 2.929829 21 C 3.482416 3.139108 3.312722 2.786492 2.607673 22 H 4.297938 3.263294 3.308699 2.739339 2.159827 23 H 3.873888 4.245730 4.377449 3.865779 3.606266 11 12 13 14 15 11 H 0.000000 12 H 4.908605 0.000000 13 C 3.514165 2.207864 0.000000 14 H 4.174747 2.486027 1.122005 0.000000 15 H 4.216796 2.598513 1.127683 1.799223 0.000000 16 O 4.146344 4.146959 4.682443 4.966758 5.673295 17 C 4.493029 3.001195 3.904684 4.027842 4.868881 18 O 5.629051 3.144420 4.624041 4.700819 5.454508 19 C 3.000704 4.493430 4.326067 4.630588 5.368784 20 O 3.143843 5.629527 5.305076 5.680893 6.303160 21 C 2.207878 3.514192 1.522786 2.179191 2.166271 22 H 2.485935 4.175062 2.179191 2.291838 2.895739 23 H 2.598683 4.216540 2.166274 2.895983 2.246582 16 17 18 19 20 16 O 0.000000 17 C 1.409349 0.000000 18 O 2.237128 1.219033 0.000000 19 C 1.409351 2.278328 3.406766 0.000000 20 O 2.237130 3.406766 4.441859 1.219033 0.000000 21 C 4.682406 4.326217 5.305242 3.904566 4.623816 22 H 4.967036 4.631211 5.681601 4.027882 4.700575 23 H 5.673095 5.368750 6.303081 4.868718 5.454265 21 22 23 21 C 0.000000 22 H 1.122003 0.000000 23 H 1.127685 1.799227 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): 1.2468642 0.8476329 0.6455617 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.5036932061 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000155 0.000000 0.000102 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.591057582487E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.94D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.20D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.89D-04 Max=5.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.50D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.00D-05 Max=2.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.56D-06 Max=5.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.26D-07 Max=7.91D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.64D-07 Max=1.87D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=2.70D-08 Max=2.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.65D-09 Max=8.02D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099059 -0.001966990 -0.000907493 2 6 0.012293588 -0.004192208 0.010422681 3 6 0.012291648 0.004192061 0.010425592 4 6 0.000097177 0.001967936 -0.000906741 5 1 -0.000751423 0.000190932 -0.000423357 6 1 -0.000751720 -0.000191021 -0.000423666 7 6 -0.010737826 0.001797007 -0.012064334 8 1 0.000394286 -0.000146595 0.000766823 9 6 -0.010735804 -0.001797090 -0.012064118 10 1 0.000394065 0.000146301 0.000766616 11 1 0.001013444 0.000319399 0.000687163 12 1 0.001013576 -0.000319360 0.000687027 13 6 0.000842255 -0.000044065 0.000845263 14 1 -0.000574704 0.000002105 0.000130882 15 1 0.000411717 0.000139306 -0.000689293 16 8 -0.001200608 0.000000128 0.003197879 17 6 -0.002872138 0.000235660 -0.001132118 18 8 0.000482318 -0.000549967 0.000763509 19 6 -0.002869918 -0.000235774 -0.001129506 20 8 0.000482969 0.000549870 0.000764321 21 6 0.000841159 0.000043618 0.000842487 22 1 -0.000575074 -0.000002658 0.000130292 23 1 0.000411954 -0.000138596 -0.000689909 ------------------------------------------------------------------- Cartesian Forces: Max 0.012293588 RMS 0.004058320 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006058 at pt 45 Maximum DWI gradient std dev = 0.010469047 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25871 NET REACTION COORDINATE UP TO THIS POINT = 1.03492 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.931178 -0.716511 1.414605 2 6 0 1.452340 -1.379499 0.347883 3 6 0 1.451973 1.379430 0.348476 4 6 0 0.930953 0.715852 1.414901 5 1 0 0.377211 -1.242589 2.207330 6 1 0 0.376772 1.241428 2.207807 7 6 0 -0.256378 -0.683531 -1.102720 8 1 0 0.277203 -1.373487 -1.758372 9 6 0 -0.256356 0.683580 -1.102670 10 1 0 0.277326 1.373561 -1.758213 11 1 0 1.280217 2.458708 0.209735 12 1 0 1.280915 -2.458779 0.208741 13 6 0 2.484929 -0.761130 -0.524830 14 1 0 2.403460 -1.145117 -1.575998 15 1 0 3.480161 -1.121514 -0.135292 16 8 0 -2.077681 0.000006 0.217819 17 6 0 -1.396751 -1.138875 -0.257252 18 8 0 -1.865774 -2.221410 0.048609 19 6 0 -1.396769 1.138901 -0.257248 20 8 0 -1.865847 2.221427 0.048562 21 6 0 2.484879 0.761710 -0.524318 22 1 0 2.403737 1.146397 -1.575254 23 1 0 3.479954 1.121901 -0.134196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359801 0.000000 3 C 2.408491 2.758929 0.000000 4 C 1.432363 2.408499 1.359802 0.000000 5 H 1.100931 2.152252 3.389017 2.184047 0.000000 6 H 2.184047 3.389015 2.152258 1.100930 2.484016 7 C 2.783577 2.346984 3.046349 3.115516 3.416198 8 H 3.305614 2.411906 3.660252 3.855176 3.969122 9 C 3.115632 3.046315 2.347002 2.783686 3.881705 10 H 3.855217 3.660004 2.412047 3.305822 4.751815 11 H 3.414023 3.844547 1.101630 2.147547 4.301790 12 H 2.147538 1.101631 3.844559 3.414026 2.508018 13 C 2.485466 1.486690 2.532125 2.891171 3.484103 14 H 3.360807 2.158907 3.313950 3.817978 4.292872 15 H 3.010569 2.100493 3.256118 3.503922 3.889837 16 O 3.316463 3.792229 3.791878 3.316221 3.395393 17 C 2.897025 2.922569 3.850195 3.413842 3.038398 18 O 3.457399 3.436315 4.905448 4.279713 3.263304 19 C 3.414232 3.850447 2.922343 2.897127 3.859099 20 O 4.280292 4.905775 3.436108 3.457706 4.657359 21 C 2.891116 2.532123 1.486688 2.485429 3.990160 22 H 3.818130 3.314175 2.158911 3.360876 4.911415 23 H 3.503542 3.255859 2.100477 3.010313 4.549788 6 7 8 9 10 6 H 0.000000 7 C 3.881486 0.000000 8 H 4.751660 1.091159 0.000000 9 C 3.416329 1.367111 2.223995 0.000000 10 H 3.969466 2.223991 2.747047 1.091158 0.000000 11 H 2.508042 3.735950 4.423256 2.689710 2.460925 12 H 4.301775 2.689741 2.460657 3.735963 4.422999 13 C 3.990222 2.802631 2.602049 3.152099 3.309328 14 H 4.911236 2.740764 2.146248 3.262329 3.301119 15 H 4.550234 3.884517 3.599558 4.260956 4.372348 16 O 3.394926 2.351211 3.367090 2.351211 3.367107 17 C 3.858464 1.490840 2.260647 2.310103 3.371609 18 O 4.656436 2.506150 2.928568 3.514917 4.558651 19 C 3.038496 2.310102 3.371594 1.490837 2.260653 20 O 3.263752 3.514914 4.558627 2.506147 2.928567 21 C 3.484071 3.152421 3.309953 2.802670 2.601951 22 H 4.292921 3.263148 3.302346 2.741100 2.146323 23 H 3.889603 4.261197 4.372930 3.884595 3.599666 11 12 13 14 15 11 H 0.000000 12 H 4.917486 0.000000 13 C 3.515433 2.206759 0.000000 14 H 4.175891 2.484171 1.122068 0.000000 15 H 4.216253 2.596790 1.127876 1.798743 0.000000 16 O 4.161821 4.162436 4.684898 4.960817 5.680855 17 C 4.508529 3.021456 3.909185 4.022528 4.878468 18 O 5.641518 3.159690 4.624919 4.692986 5.461009 19 C 3.020963 4.508929 4.330046 4.625751 5.376690 20 O 3.159113 5.641994 5.306004 5.674486 6.307841 21 C 2.206773 3.515459 1.522840 2.179139 2.165286 22 H 2.484078 4.176201 2.179138 2.291514 2.894063 23 H 2.596957 4.215999 2.165289 2.894305 2.243415 16 17 18 19 20 16 O 0.000000 17 C 1.409400 0.000000 18 O 2.237907 1.218777 0.000000 19 C 1.409401 2.277776 3.406642 0.000000 20 O 2.237908 3.406641 4.442838 1.218777 0.000000 21 C 4.684860 4.330196 5.306170 3.909065 4.624692 22 H 4.961092 4.626371 5.675190 4.022566 4.692741 23 H 5.680658 5.376663 6.307770 4.878305 5.460765 21 22 23 21 C 0.000000 22 H 1.122067 0.000000 23 H 1.127878 1.798747 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): 1.2434549 0.8443221 0.6438883 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.1155197647 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000172 0.000000 0.000088 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.616750077017E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.99D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.16D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.85D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.90D-05 Max=1.39D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.39D-06 Max=5.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.27D-07 Max=8.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.68D-07 Max=2.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 25 RMS=2.46D-08 Max=1.78D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.20D-09 Max=4.19D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036899 -0.001459955 -0.000654692 2 6 0.011811504 -0.003783339 0.009722068 3 6 0.011809612 0.003783080 0.009724463 4 6 -0.000038415 0.001460486 -0.000654318 5 1 -0.000671490 0.000161033 -0.000385791 6 1 -0.000671743 -0.000161108 -0.000386091 7 6 -0.010273358 0.001242245 -0.011481761 8 1 0.000189140 -0.000126386 0.000519563 9 6 -0.010271857 -0.001242515 -0.011481761 10 1 0.000188903 0.000126123 0.000519256 11 1 0.001185060 0.000349233 0.000821800 12 1 0.001185268 -0.000349210 0.000821642 13 6 0.001318169 -0.000049596 0.001022734 14 1 -0.000604959 0.000025463 0.000149895 15 1 0.000445496 0.000117419 -0.000742201 16 8 -0.001109009 0.000000202 0.003453183 17 6 -0.003271680 0.000262965 -0.001637795 18 8 0.000463623 -0.000571097 0.000938839 19 6 -0.003269607 -0.000263027 -0.001635612 20 8 0.000464415 0.000571090 0.000939852 21 6 0.001317328 0.000049516 0.001020145 22 1 -0.000605258 -0.000025950 0.000149301 23 1 0.000445757 -0.000116670 -0.000742722 ------------------------------------------------------------------- Cartesian Forces: Max 0.011811504 RMS 0.003876114 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003425 at pt 34 Maximum DWI gradient std dev = 0.008113513 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25871 NET REACTION COORDINATE UP TO THIS POINT = 1.29363 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.931133 -0.718204 1.413802 2 6 0 1.466175 -1.383716 0.359281 3 6 0 1.465806 1.383647 0.359877 4 6 0 0.930907 0.717545 1.414099 5 1 0 0.367958 -1.240710 2.202456 6 1 0 0.367515 1.239547 2.202930 7 6 0 -0.268545 -0.681899 -1.116041 8 1 0 0.279872 -1.376598 -1.753639 9 6 0 -0.268521 0.681948 -1.115991 10 1 0 0.279991 1.376668 -1.753484 11 1 0 1.298050 2.463638 0.222183 12 1 0 1.298751 -2.463709 0.221187 13 6 0 2.486753 -0.761156 -0.523529 14 1 0 2.394739 -1.144667 -1.574128 15 1 0 3.487146 -1.120240 -0.145871 16 8 0 -2.078637 0.000006 0.221002 17 6 0 -1.400876 -1.138567 -0.259476 18 8 0 -1.865387 -2.221927 0.049529 19 6 0 -1.400891 1.138593 -0.259470 20 8 0 -1.865459 2.221944 0.049483 21 6 0 2.486702 0.761736 -0.523021 22 1 0 2.395013 1.145941 -1.573393 23 1 0 3.486943 1.120638 -0.144782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356905 0.000000 3 C 2.411309 2.767362 0.000000 4 C 1.435749 2.411317 1.356905 0.000000 5 H 1.100978 2.150308 3.389338 2.184761 0.000000 6 H 2.184761 3.389337 2.150314 1.100978 2.480257 7 C 2.800117 2.382935 3.074539 3.130293 3.424884 8 H 3.300047 2.423180 3.673193 3.852771 3.959409 9 C 3.130408 3.074503 2.382952 2.800223 3.887649 10 H 3.852814 3.672945 2.423325 3.300260 4.744246 11 H 3.417412 3.853465 1.101582 2.145763 4.302179 12 H 2.145754 1.101583 3.853477 3.417415 2.507495 13 C 2.484965 1.486107 2.534348 2.891646 3.485722 14 H 3.354361 2.158111 3.315971 3.813153 4.287149 15 H 3.021161 2.099743 3.257460 3.513590 3.906211 16 O 3.316220 3.807821 3.807470 3.315976 3.383987 17 C 2.900833 2.943287 3.868207 3.418072 3.033202 18 O 3.455858 3.449327 4.918672 4.280399 3.253570 19 C 3.418460 3.868457 2.943059 2.900930 3.853698 20 O 4.280978 4.918998 3.449118 3.456162 4.649023 21 C 2.891592 2.534343 1.486106 2.484931 3.990876 22 H 3.813307 3.316192 2.158115 3.354435 4.905312 23 H 3.513216 3.257202 2.099726 3.020912 4.562187 6 7 8 9 10 6 H 0.000000 7 C 3.887428 0.000000 8 H 4.744085 1.090826 0.000000 9 C 3.425011 1.363847 2.223723 0.000000 10 H 3.959757 2.223718 2.753266 1.090824 0.000000 11 H 2.507519 3.760248 4.437113 2.723835 2.474108 12 H 4.302164 2.723865 2.473836 3.760259 4.436856 13 C 3.990935 2.819400 2.600435 3.166243 3.309513 14 H 4.905128 2.741729 2.135106 3.261804 3.295673 15 H 4.562626 3.903663 3.596838 4.277155 4.370905 16 O 3.383513 2.351406 3.369987 2.351407 3.370002 17 C 3.853061 1.491450 2.261437 2.308705 3.373985 18 O 4.648096 2.506022 2.927138 3.512963 4.561073 19 C 3.033292 2.308704 3.373973 1.491447 2.261442 20 O 3.254015 3.512960 4.561053 2.506019 2.927138 21 C 3.485694 3.166566 3.310135 2.819438 2.600337 22 H 4.287204 3.262623 3.296895 2.742065 2.135178 23 H 3.905985 4.277403 4.371489 3.903743 3.596946 11 12 13 14 15 11 H 0.000000 12 H 4.927347 0.000000 13 C 3.516873 2.205592 0.000000 14 H 4.177239 2.482783 1.122187 0.000000 15 H 4.215660 2.593976 1.127987 1.798296 0.000000 16 O 4.179892 4.180508 4.687908 4.954176 5.689243 17 C 4.526817 3.045492 3.914820 4.016844 4.889376 18 O 5.656118 3.178002 4.626378 4.684595 5.468227 19 C 3.044998 4.527215 4.335037 4.620434 5.385920 20 O 3.177425 5.656594 5.307446 5.667404 6.313378 21 C 2.205605 3.516897 1.522892 2.178912 2.164478 22 H 2.482689 4.177544 2.178910 2.290608 2.892430 23 H 2.594141 4.215407 2.164481 2.892671 2.240878 16 17 18 19 20 16 O 0.000000 17 C 1.409457 0.000000 18 O 2.238720 1.218575 0.000000 19 C 1.409458 2.277160 3.406514 0.000000 20 O 2.238721 3.406513 4.443872 1.218575 0.000000 21 C 4.687869 4.335189 5.307611 3.914697 4.626151 22 H 4.954448 4.621052 5.668105 4.016881 4.684349 23 H 5.689050 5.385901 6.313314 4.889212 5.467982 21 22 23 21 C 0.000000 22 H 1.122185 0.000000 23 H 1.127988 1.798299 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): 1.2399762 0.8407765 0.6421164 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.6974362963 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000190 0.000000 0.000076 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.640964587993E-01 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.13D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.20D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.77D-05 Max=1.29D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.52D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.35D-06 Max=5.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.41D-07 Max=9.02D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.65D-07 Max=2.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 23 RMS=2.28D-08 Max=1.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.18D-09 Max=3.66D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000118231 -0.001041912 -0.000480999 2 6 0.010921733 -0.003188436 0.008772379 3 6 0.010920014 0.003188119 0.008774229 4 6 -0.000119452 0.001042129 -0.000480965 5 1 -0.000564299 0.000126418 -0.000335201 6 1 -0.000564507 -0.000126479 -0.000335474 7 6 -0.009510529 0.000839081 -0.010483940 8 1 0.000012900 -0.000100140 0.000291130 9 6 -0.009509484 -0.000839553 -0.010484110 10 1 0.000012674 0.000099905 0.000290792 11 1 0.001276540 0.000340780 0.000896853 12 1 0.001276771 -0.000340761 0.000896683 13 6 0.001706313 -0.000044038 0.001129466 14 1 -0.000594780 0.000045013 0.000164785 15 1 0.000445330 0.000085843 -0.000743154 16 8 -0.000967439 0.000000233 0.003473819 17 6 -0.003487338 0.000255514 -0.002001644 18 8 0.000396052 -0.000540655 0.001053185 19 6 -0.003485497 -0.000255545 -0.001999892 20 8 0.000396987 0.000540739 0.001054373 21 6 0.001705672 0.000044268 0.001127071 22 1 -0.000595021 -0.000045436 0.000164205 23 1 0.000445590 -0.000085087 -0.000743591 ------------------------------------------------------------------- Cartesian Forces: Max 0.010921733 RMS 0.003577288 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001733 at pt 34 Maximum DWI gradient std dev = 0.006343917 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25873 NET REACTION COORDINATE UP TO THIS POINT = 1.55236 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.930994 -0.719509 1.413161 2 6 0 1.479953 -1.387496 0.370330 3 6 0 1.479582 1.387427 0.370929 4 6 0 0.930766 0.718851 1.413458 5 1 0 0.359675 -1.239153 2.197907 6 1 0 0.359229 1.237990 2.198377 7 6 0 -0.280667 -0.680673 -1.129139 8 1 0 0.280029 -1.379121 -1.751313 9 6 0 -0.280642 0.680722 -1.129089 10 1 0 0.280144 1.379186 -1.751162 11 1 0 1.318314 2.468796 0.236453 12 1 0 1.319019 -2.468866 0.235454 13 6 0 2.489176 -0.761169 -0.522006 14 1 0 2.385633 -1.143959 -1.571965 15 1 0 3.494635 -1.119369 -0.157059 16 8 0 -2.079539 0.000006 0.224391 17 6 0 -1.405538 -1.138252 -0.262267 18 8 0 -1.865057 -2.222447 0.050612 19 6 0 -1.405551 1.138278 -0.262258 20 8 0 -1.865128 2.222464 0.050568 21 6 0 2.489124 0.761750 -0.521501 22 1 0 2.385903 1.145226 -1.571239 23 1 0 3.494436 1.119778 -0.155976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354644 0.000000 3 C 2.413789 2.774923 0.000000 4 C 1.438360 2.413797 1.354644 0.000000 5 H 1.101026 2.148735 3.389832 2.185242 0.000000 6 H 2.185241 3.389831 2.148741 1.101026 2.477142 7 C 2.816544 2.418221 3.102534 3.145001 3.433827 8 H 3.297384 2.437470 3.687360 3.852365 3.952502 9 C 3.145115 3.102496 2.418238 2.816648 3.894204 10 H 3.852411 3.687114 2.437620 3.297601 4.738900 11 H 3.420519 3.862000 1.101567 2.144258 4.302926 12 H 2.144250 1.101568 3.862011 3.420522 2.506742 13 C 2.484863 1.485625 2.536351 2.892252 3.487287 14 H 3.347702 2.156868 3.317179 3.807813 4.280829 15 H 3.032777 2.099756 3.259330 3.524060 3.922778 16 O 3.315748 3.823147 3.822794 3.315502 3.373433 17 C 2.905475 2.964517 3.886375 3.422748 3.029623 18 O 3.454455 3.462435 4.931572 4.280794 3.244561 19 C 3.423134 3.886623 2.964286 2.905567 3.849755 20 O 4.281374 4.931899 3.462225 3.454756 4.641508 21 C 2.892199 2.536345 1.485624 2.484831 3.991659 22 H 3.807971 3.317397 2.156871 3.347780 4.898706 23 H 3.523692 3.259074 2.099738 3.032535 4.575155 6 7 8 9 10 6 H 0.000000 7 C 3.893982 0.000000 8 H 4.738733 1.090555 0.000000 9 C 3.433950 1.361395 2.223616 0.000000 10 H 3.952853 2.223611 2.758308 1.090554 0.000000 11 H 2.506765 3.786917 4.453730 2.760177 2.493122 12 H 4.302911 2.760207 2.492847 3.786925 4.453473 13 C 3.991715 2.836744 2.602573 3.181115 3.312366 14 H 4.898517 2.742241 2.126273 3.261077 3.291118 15 H 4.575586 3.923047 3.597611 4.293936 4.372287 16 O 3.372953 2.351873 3.372382 2.351874 3.372395 17 C 3.849116 1.492039 2.261949 2.307691 3.375771 18 O 4.640577 2.505827 2.925667 3.511474 4.562898 19 C 3.029706 2.307689 3.375761 1.492037 2.261955 20 O 3.245001 3.511471 4.562881 2.505824 2.925668 21 C 3.487261 3.181438 3.312984 2.836782 2.602477 22 H 4.280890 3.261895 3.292334 2.742577 2.126343 23 H 3.922560 4.294191 4.372872 3.923128 3.597719 11 12 13 14 15 11 H 0.000000 12 H 4.937662 0.000000 13 C 3.518359 2.204369 0.000000 14 H 4.178701 2.481896 1.122346 0.000000 15 H 4.214991 2.590080 1.128025 1.797900 0.000000 16 O 4.200056 4.200673 4.691445 4.947051 5.698238 17 C 4.547405 3.072698 3.921537 4.011025 4.901338 18 O 5.672402 3.198942 4.628452 4.675923 5.475966 19 C 3.072203 4.547801 4.340998 4.614869 5.396282 20 O 3.198364 5.672878 5.309413 5.659892 6.319652 21 C 2.204382 3.518381 1.522919 2.178510 2.163903 22 H 2.481801 4.179001 2.178508 2.289185 2.890948 23 H 2.590243 4.214739 2.163906 2.891188 2.239147 16 17 18 19 20 16 O 0.000000 17 C 1.409520 0.000000 18 O 2.239531 1.218412 0.000000 19 C 1.409521 2.276531 3.406392 0.000000 20 O 2.239532 3.406391 4.444910 1.218412 0.000000 21 C 4.691406 4.341152 5.309579 3.921412 4.628223 22 H 4.947322 4.615486 5.660591 4.011060 4.675678 23 H 5.698049 5.396271 6.319597 4.901174 5.475719 21 22 23 21 C 0.000000 22 H 1.122345 0.000000 23 H 1.128027 1.797904 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): 1.2365150 0.8370255 0.6402614 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.2576806892 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000211 0.000000 0.000068 Rot= 1.000000 0.000000 -0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.663233503665E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.09D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=4.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.69D-05 Max=1.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.61D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.35D-06 Max=5.83D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.44D-07 Max=9.09D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.59D-07 Max=2.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 21 RMS=2.15D-08 Max=1.64D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.17D-09 Max=3.79D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000140926 -0.000734202 -0.000374524 2 6 0.009899291 -0.002566714 0.007779895 3 6 0.009897793 0.002566382 0.007781260 4 6 -0.000141906 0.000734201 -0.000374747 5 1 -0.000454542 0.000093387 -0.000282386 6 1 -0.000454710 -0.000093431 -0.000282628 7 6 -0.008668753 0.000573126 -0.009359178 8 1 -0.000115605 -0.000074216 0.000110418 9 6 -0.008668077 -0.000573764 -0.009359508 10 1 -0.000115811 0.000074008 0.000110076 11 1 0.001294945 0.000304291 0.000916324 12 1 0.001295167 -0.000304271 0.000916153 13 6 0.001983685 -0.000032296 0.001173885 14 1 -0.000554096 0.000057537 0.000175352 15 1 0.000422895 0.000054856 -0.000704878 16 8 -0.000828571 0.000000236 0.003303046 17 6 -0.003538293 0.000224550 -0.002191103 18 8 0.000285558 -0.000477877 0.001104864 19 6 -0.003536723 -0.000224582 -0.002189754 20 8 0.000286641 0.000478030 0.001106180 21 6 0.001983194 0.000032774 0.001171693 22 1 -0.000554295 -0.000057899 0.000174806 23 1 0.000423139 -0.000054126 -0.000705247 ------------------------------------------------------------------- Cartesian Forces: Max 0.009899291 RMS 0.003242972 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000724 at pt 34 Maximum DWI gradient std dev = 0.005107552 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25875 NET REACTION COORDINATE UP TO THIS POINT = 1.81112 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.930828 -0.720523 1.412617 2 6 0 1.493659 -1.390798 0.381057 3 6 0 1.493286 1.390728 0.381656 4 6 0 0.930599 0.719864 1.412913 5 1 0 0.352419 -1.237920 2.193706 6 1 0 0.351970 1.236756 2.194172 7 6 0 -0.292784 -0.679725 -1.141973 8 1 0 0.278075 -1.381102 -1.751104 9 6 0 -0.292758 0.679772 -1.141924 10 1 0 0.278185 1.381163 -1.750958 11 1 0 1.340452 2.473932 0.252109 12 1 0 1.341161 -2.474002 0.251107 13 6 0 2.492173 -0.761163 -0.520288 14 1 0 2.376455 -1.143057 -1.569498 15 1 0 3.502452 -1.118898 -0.168494 16 8 0 -2.080404 0.000007 0.227865 17 6 0 -1.410652 -1.137953 -0.265504 18 8 0 -1.864834 -2.222947 0.051835 19 6 0 -1.410662 1.137978 -0.265494 20 8 0 -1.864904 2.222964 0.051792 21 6 0 2.492120 0.761744 -0.519786 22 1 0 2.376722 1.144319 -1.568782 23 1 0 3.502257 1.119320 -0.167416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352836 0.000000 3 C 2.415910 2.781527 0.000000 4 C 1.440387 2.415918 1.352836 0.000000 5 H 1.101070 2.147440 3.390412 2.185600 0.000000 6 H 2.185600 3.390410 2.147445 1.101070 2.474675 7 C 2.832812 2.452880 3.130219 3.159582 3.443054 8 H 3.297208 2.454352 3.702492 3.853680 3.948107 9 C 3.159695 3.130179 2.452898 2.832914 3.901310 10 H 3.853730 3.702247 2.454507 3.297429 4.735555 11 H 3.423319 3.869915 1.101576 2.142942 4.303934 12 H 2.142934 1.101577 3.869926 3.423322 2.505834 13 C 2.485070 1.485225 2.538093 2.892960 3.488783 14 H 3.340866 2.155312 3.317689 3.802072 4.274041 15 H 3.044973 2.100282 3.261539 3.535013 3.939144 16 O 3.315165 3.838194 3.837840 3.314917 3.363870 17 C 2.910819 2.986133 3.904599 3.427831 3.027561 18 O 3.453221 3.475677 4.944128 4.281018 3.236372 19 C 3.428216 3.904846 2.985900 2.910906 3.847208 20 O 4.281598 4.944455 3.475466 3.453519 4.634871 21 C 2.892911 2.538086 1.485224 2.485041 3.992495 22 H 3.802235 3.317905 2.155316 3.340949 4.891746 23 H 3.534653 3.261286 2.100264 3.044738 4.588350 6 7 8 9 10 6 H 0.000000 7 C 3.901086 0.000000 8 H 4.735382 1.090344 0.000000 9 C 3.443173 1.359498 2.223545 0.000000 10 H 3.948462 2.223540 2.762265 1.090343 0.000000 11 H 2.505856 3.815295 4.472448 2.798162 2.516909 12 H 4.303920 2.798192 2.516631 3.815301 4.472190 13 C 3.992548 2.854664 2.607961 3.196649 3.317507 14 H 4.891550 2.742679 2.119634 3.260403 3.287453 15 H 4.588772 3.942632 3.601390 4.311195 4.376116 16 O 3.363384 2.352462 3.374344 2.352463 3.374356 17 C 3.846567 1.492581 2.262283 2.306929 3.377083 18 O 4.633937 2.505604 2.924269 3.510308 4.564231 19 C 3.027637 2.306927 3.377075 1.492579 2.262288 20 O 3.236808 3.510304 4.564217 2.505601 2.924272 21 C 3.488760 3.196974 3.318122 2.854702 2.607867 22 H 4.274107 3.261222 3.288665 2.743016 2.119703 23 H 3.938934 4.311457 4.376703 3.942716 3.601501 11 12 13 14 15 11 H 0.000000 12 H 4.947934 0.000000 13 C 3.519786 2.203110 0.000000 14 H 4.180210 2.481502 1.122531 0.000000 15 H 4.214211 2.585256 1.128006 1.797572 0.000000 16 O 4.221747 4.222365 4.695484 4.939707 5.707655 17 C 4.569705 3.102320 3.929240 4.005322 4.914098 18 O 5.689871 3.221978 4.631160 4.667271 5.484088 19 C 3.101824 4.570100 4.347848 4.609317 5.407549 20 O 3.221400 5.690348 5.311911 5.652238 6.326537 21 C 2.203122 3.519806 1.522907 2.177967 2.163560 22 H 2.481404 4.180506 2.177965 2.287376 2.889676 23 H 2.585416 4.213960 2.163563 2.889916 2.238219 16 17 18 19 20 16 O 0.000000 17 C 1.409586 0.000000 18 O 2.240308 1.218277 0.000000 19 C 1.409587 2.275931 3.406286 0.000000 20 O 2.240308 3.406285 4.445910 1.218277 0.000000 21 C 4.695445 4.348003 5.312079 3.929113 4.630931 22 H 4.939976 4.609935 5.652935 4.005357 4.667025 23 H 5.707470 5.407548 6.326491 4.913934 5.483839 21 22 23 21 C 0.000000 22 H 1.122530 0.000000 23 H 1.128008 1.797576 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): 1.2331295 0.8330901 0.6383310 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.8024489099 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000232 0.000000 0.000064 Rot= 1.000000 0.000000 -0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.683442257865E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.06D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.79D-04 Max=4.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.63D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=5.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.35D-07 Max=8.81D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.52D-07 Max=1.90D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 19 RMS=2.07D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.05D-09 Max=3.68D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109270 -0.000519094 -0.000310402 2 6 0.008890039 -0.002008397 0.006843974 3 6 0.008888754 0.002008087 0.006844953 4 6 -0.000110046 0.000518959 -0.000310776 5 1 -0.000355792 0.000065728 -0.000234142 6 1 -0.000355925 -0.000065759 -0.000234353 7 6 -0.007855154 0.000401570 -0.008267248 8 1 -0.000199967 -0.000051438 -0.000019675 9 6 -0.007854771 -0.000402319 -0.008267731 10 1 -0.000200157 0.000051254 -0.000020008 11 1 0.001256711 0.000252984 0.000892671 12 1 0.001256907 -0.000252963 0.000892509 13 6 0.002157384 -0.000020160 0.001174489 14 1 -0.000494332 0.000062542 0.000181643 15 1 0.000389589 0.000030635 -0.000642217 16 8 -0.000725045 0.000000219 0.002999052 17 6 -0.003459794 0.000182261 -0.002221099 18 8 0.000142908 -0.000399989 0.001102990 19 6 -0.003458484 -0.000182298 -0.002220119 20 8 0.000144134 0.000400168 0.001104385 21 6 0.002157003 0.000020817 0.001172498 22 1 -0.000494503 -0.000062852 0.000181143 23 1 0.000389810 -0.000029956 -0.000642535 ------------------------------------------------------------------- Cartesian Forces: Max 0.008890039 RMS 0.002914869 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000152 at pt 34 Maximum DWI gradient std dev = 0.004390047 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 2.06989 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.930719 -0.721320 1.412131 2 6 0 1.507305 -1.393635 0.391491 3 6 0 1.506930 1.393565 0.392092 4 6 0 0.930489 0.720660 1.412426 5 1 0 0.346164 -1.236979 2.189839 6 1 0 0.345712 1.235815 2.190302 7 6 0 -0.304946 -0.678968 -1.154549 8 1 0 0.274373 -1.382600 -1.752706 9 6 0 -0.304920 0.679014 -1.154501 10 1 0 0.274479 1.382658 -1.752566 11 1 0 1.363892 2.478849 0.268711 12 1 0 1.364605 -2.478919 0.267706 13 6 0 2.495711 -0.761137 -0.518394 14 1 0 2.367492 -1.142043 -1.566722 15 1 0 3.510480 -1.118761 -0.179857 16 8 0 -2.081270 0.000007 0.231303 17 6 0 -1.416120 -1.137683 -0.269048 18 8 0 -1.864775 -2.223409 0.053166 19 6 0 -1.416129 1.137709 -0.269036 20 8 0 -1.864843 2.223427 0.053124 21 6 0 2.495657 0.761720 -0.517895 22 1 0 2.367756 1.143301 -1.566014 23 1 0 3.510290 1.119195 -0.178785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351357 0.000000 3 C 2.417692 2.787200 0.000000 4 C 1.441980 2.417700 1.351357 0.000000 5 H 1.101108 2.146356 3.391022 2.185900 0.000000 6 H 2.185900 3.391021 2.146362 1.101107 2.472793 7 C 2.848948 2.487015 3.157592 3.174054 3.452572 8 H 3.299133 2.473424 3.718393 3.856456 3.945887 9 C 3.174167 3.157550 2.487033 2.849050 3.908907 10 H 3.856511 3.718150 2.473583 3.299358 4.733940 11 H 3.425803 3.877083 1.101601 2.141763 4.305099 12 H 2.141756 1.101602 3.877093 3.425806 2.504841 13 C 2.485500 1.484887 2.539570 2.893736 3.490201 14 H 3.333900 2.153559 3.317653 3.796046 4.266911 15 H 3.057377 2.101120 3.263912 3.546152 3.955039 16 O 3.314626 3.853021 3.852666 3.314376 3.355359 17 C 2.916740 3.008029 3.922823 3.433274 3.026818 18 O 3.452223 3.489114 4.956386 4.281196 3.229035 19 C 3.433658 3.923068 3.007794 2.916824 3.845892 20 O 4.281775 4.956713 3.488900 3.452519 4.629093 21 C 2.893690 2.539563 1.484886 2.485473 3.993362 22 H 3.796213 3.317868 2.153563 3.333987 4.884568 23 H 3.545799 3.263660 2.101102 3.057148 4.601481 6 7 8 9 10 6 H 0.000000 7 C 3.908679 0.000000 8 H 4.733761 1.090183 0.000000 9 C 3.452688 1.357982 2.223440 0.000000 10 H 3.946244 2.223434 2.765258 1.090183 0.000000 11 H 2.504862 3.844801 4.492657 2.837230 2.544409 12 H 4.305085 2.837258 2.544128 3.844805 4.492399 13 C 3.993412 2.873173 2.616120 3.212818 3.324591 14 H 4.884365 2.743401 2.115090 3.260055 3.284715 15 H 4.601895 3.962438 3.607749 4.328880 4.382033 16 O 3.354868 2.353067 3.375937 2.353067 3.375947 17 C 3.845250 1.493064 2.262519 2.306335 3.378027 18 O 4.628157 2.505382 2.923026 3.509369 4.565172 19 C 3.026888 2.306334 3.378022 1.493062 2.262524 20 O 3.229467 3.509366 4.565161 2.505380 2.923031 21 C 3.490180 3.213143 3.325203 2.873211 2.616029 22 H 4.266981 3.260875 3.285922 2.743739 2.115160 23 H 3.954835 4.329149 4.382621 3.962525 3.607862 11 12 13 14 15 11 H 0.000000 12 H 4.957767 0.000000 13 C 3.521088 2.201846 0.000000 14 H 4.181732 2.481561 1.122729 0.000000 15 H 4.213294 2.579752 1.127944 1.797319 0.000000 16 O 4.244432 4.245050 4.700015 4.932409 5.717374 17 C 4.593142 3.133600 3.937814 3.999962 4.927444 18 O 5.708063 3.246569 4.634518 4.658913 5.492533 19 C 3.133105 4.593535 4.355489 4.604025 5.419510 20 O 3.245990 5.708540 5.314949 5.644727 6.333924 21 C 2.201857 3.521106 1.522858 2.177333 2.163410 22 H 2.481461 4.182023 2.177330 2.285344 2.888628 23 H 2.579910 4.213044 2.163413 2.888867 2.237956 16 17 18 19 20 16 O 0.000000 17 C 1.409651 0.000000 18 O 2.241023 1.218160 0.000000 19 C 1.409652 2.275392 3.406202 0.000000 20 O 2.241023 3.406201 4.446836 1.218160 0.000000 21 C 4.699976 4.355647 5.315118 3.937686 4.634287 22 H 4.932677 4.604642 5.645423 3.999996 4.658667 23 H 5.717193 5.419517 6.333887 4.927280 5.492282 21 22 23 21 C 0.000000 22 H 1.122727 0.000000 23 H 1.127946 1.797323 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): 1.2298517 0.8289814 0.6363261 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.3355567918 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000252 0.000000 0.000062 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.701653133123E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.04D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.78D-04 Max=4.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.60D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.37D-06 Max=5.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.21D-07 Max=8.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.46D-07 Max=1.78D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 19 RMS=1.99D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.87D-09 Max=3.60D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031262 -0.000371657 -0.000267802 2 6 0.007957720 -0.001548923 0.006004257 3 6 0.007956635 0.001548661 0.006004956 4 6 -0.000031872 0.000371454 -0.000268253 5 1 -0.000273105 0.000044811 -0.000193523 6 1 -0.000273209 -0.000044830 -0.000193702 7 6 -0.007112731 0.000288920 -0.007279865 8 1 -0.000251790 -0.000032933 -0.000108715 9 6 -0.007112557 -0.000289728 -0.007280475 10 1 -0.000251963 0.000032772 -0.000109037 11 1 0.001180923 0.000198404 0.000840586 12 1 0.001181088 -0.000198381 0.000840433 13 6 0.002247908 -0.000011412 0.001150783 14 1 -0.000426145 0.000061578 0.000184127 15 1 0.000353504 0.000014660 -0.000568219 16 8 -0.000669071 0.000000194 0.002620958 17 6 -0.003292938 0.000138300 -0.002132812 18 8 -0.000017808 -0.000318761 0.001061424 19 6 -0.003291881 -0.000138350 -0.002132163 20 8 -0.000016446 0.000318931 0.001062857 21 6 0.002247599 0.000012178 0.001149000 22 1 -0.000426296 -0.000061842 0.000183681 23 1 0.000353696 -0.000014043 -0.000568498 ------------------------------------------------------------------- Cartesian Forces: Max 0.007957720 RMS 0.002611705 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000173 at pt 15 Maximum DWI gradient std dev = 0.004127033 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 2.32868 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.930759 -0.721953 1.411685 2 6 0 1.520912 -1.396054 0.401663 3 6 0 1.520535 1.395983 0.402265 4 6 0 0.930528 0.721294 1.411979 5 1 0 0.340844 -1.236277 2.186268 6 1 0 0.340390 1.235112 2.186727 7 6 0 -0.317202 -0.678347 -1.166898 8 1 0 0.269191 -1.383679 -1.755874 9 6 0 -0.317176 0.678392 -1.166851 10 1 0 0.269294 1.383733 -1.755740 11 1 0 1.388115 2.483417 0.285875 12 1 0 1.388831 -2.483487 0.284866 13 6 0 2.499757 -0.761097 -0.516333 14 1 0 2.358970 -1.140992 -1.563630 15 1 0 3.518656 -1.118864 -0.190906 16 8 0 -2.082193 0.000007 0.234601 17 6 0 -1.421855 -1.137453 -0.272766 18 8 0 -1.864932 -2.223821 0.054573 19 6 0 -1.421862 1.137478 -0.272754 20 8 0 -1.864998 2.223838 0.054534 21 6 0 2.499703 0.761681 -0.515837 22 1 0 2.359232 1.142245 -1.562932 23 1 0 3.518469 1.119311 -0.189838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350125 0.000000 3 C 2.419177 2.792037 0.000000 4 C 1.443247 2.419184 1.350124 0.000000 5 H 1.101139 2.145438 3.391626 2.186168 0.000000 6 H 2.186168 3.391625 2.145443 1.101138 2.471389 7 C 2.865030 2.520744 3.184713 3.188484 3.462374 8 H 3.302875 2.494378 3.734963 3.860514 3.945547 9 C 3.188598 3.184671 2.520763 2.865131 3.916932 10 H 3.860574 3.734722 2.494542 3.303105 4.733814 11 H 3.427977 3.883470 1.101633 2.140695 4.306320 12 H 2.140689 1.101634 3.883479 3.427980 2.503825 13 C 2.486069 1.484596 2.540806 2.894538 3.491526 14 H 3.326842 2.151691 3.317221 3.789829 4.259536 15 H 3.069698 2.102131 3.266312 3.557222 3.970293 16 O 3.314307 3.867720 3.867364 3.314055 3.347911 17 C 2.923150 3.030116 3.941018 3.439042 3.027164 18 O 3.451557 3.502800 4.968426 4.281454 3.222548 19 C 3.439425 3.941261 3.029880 2.923230 3.845599 20 O 4.282033 4.968753 3.502584 3.451849 4.624113 21 C 2.894495 2.540799 1.484595 2.486045 3.994231 22 H 3.790002 3.317434 2.151696 3.326934 4.877269 23 H 3.556877 3.266063 2.102113 3.069475 4.614323 6 7 8 9 10 6 H 0.000000 7 C 3.916702 0.000000 8 H 4.733629 1.090066 0.000000 9 C 3.462487 1.356739 2.223266 0.000000 10 H 3.945908 2.223260 2.767412 1.090065 0.000000 11 H 2.503844 3.874972 4.513886 2.876899 2.574735 12 H 4.306307 2.876925 2.574449 3.874973 4.513626 13 C 3.994277 2.892290 2.626688 3.229615 3.333375 14 H 4.877060 2.744692 2.112589 3.260268 3.282969 15 H 4.614728 3.982514 3.616389 4.346976 4.389766 16 O 3.347415 2.353626 3.377215 2.353626 3.377224 17 C 3.844955 1.493488 2.262714 2.305861 3.378694 18 O 4.623175 2.505184 2.921992 3.508599 4.565807 19 C 3.027228 2.305860 3.378689 1.493487 2.262719 20 O 3.222975 3.508596 4.565799 2.505183 2.921998 21 C 3.491507 3.229941 3.333983 2.892328 2.626601 22 H 4.259611 3.261088 3.284172 2.745031 2.112660 23 H 3.970096 4.347252 4.390357 3.982605 3.616505 11 12 13 14 15 11 H 0.000000 12 H 4.966904 0.000000 13 C 3.522238 2.200614 0.000000 14 H 4.183248 2.482015 1.122930 0.000000 15 H 4.212238 2.573850 1.127854 1.797145 0.000000 16 O 4.267668 4.268287 4.705044 4.925387 5.727341 17 C 4.617219 3.165868 3.947152 3.995119 4.941224 18 O 5.726596 3.272222 4.638535 4.651070 5.501292 19 C 3.165373 4.617610 4.363830 4.599182 5.431988 20 O 3.271643 5.727073 5.318535 5.637592 6.341737 21 C 2.200623 3.522254 1.522779 2.176658 2.163399 22 H 2.481914 4.183535 2.176655 2.283237 2.887790 23 H 2.574004 4.211989 2.163402 2.888029 2.238174 16 17 18 19 20 16 O 0.000000 17 C 1.409710 0.000000 18 O 2.241656 1.218058 0.000000 19 C 1.409711 2.274931 3.406139 0.000000 20 O 2.241656 3.406138 4.447659 1.218058 0.000000 21 C 4.705005 4.363990 5.318706 3.947022 4.638302 22 H 4.925655 4.599800 5.638287 3.995153 4.650823 23 H 5.727164 5.432003 6.341709 4.941061 5.501038 21 22 23 21 C 0.000000 22 H 1.122928 0.000000 23 H 1.127856 1.797149 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): 1.2266945 0.8247037 0.6342430 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.8588656267 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000268 0.000000 0.000061 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) = -0.718013250354E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.01D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.77D-04 Max=4.30D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.58D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.75D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.37D-06 Max=5.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.04D-07 Max=7.90D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.40D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=1.90D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.65D-09 Max=3.56D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082250 -0.000270811 -0.000232501 2 6 0.007122302 -0.001190210 0.005269485 3 6 0.007121397 0.001190009 0.005270009 4 6 0.000081771 0.000270592 -0.000232963 5 1 -0.000206210 0.000030275 -0.000160677 6 1 -0.000206291 -0.000030287 -0.000160828 7 6 -0.006452665 0.000212326 -0.006418136 8 1 -0.000282445 -0.000018874 -0.000168732 9 6 -0.006452669 -0.000213149 -0.006418871 10 1 -0.000282606 0.000018731 -0.000169040 11 1 0.001084766 0.000148161 0.000773075 12 1 0.001084900 -0.000148141 0.000772937 13 6 0.002277795 -0.000007068 0.001117577 14 1 -0.000357735 0.000057032 0.000183487 15 1 0.000319127 0.000005457 -0.000492455 16 8 -0.000657390 0.000000165 0.002219074 17 6 -0.003076791 0.000098880 -0.001973973 18 8 -0.000181992 -0.000241130 0.000994155 19 6 -0.003075944 -0.000098953 -0.001973599 20 8 -0.000180515 0.000241272 0.000995583 21 6 0.002277528 0.000007884 0.001116002 22 1 -0.000357875 -0.000057258 0.000183096 23 1 0.000319293 -0.000004905 -0.000492705 ------------------------------------------------------------------- Cartesian Forces: Max 0.007122302 RMS 0.002340373 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000302 at pt 68 Maximum DWI gradient std dev = 0.004173976 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 2.58747 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.931045 -0.722463 1.411282 2 6 0 1.534491 -1.398116 0.411596 3 6 0 1.534112 1.398044 0.412199 4 6 0 0.930813 0.721803 1.411575 5 1 0 0.336390 -1.235753 2.182957 6 1 0 0.335935 1.234588 2.183413 7 6 0 -0.329591 -0.677827 -1.179055 8 1 0 0.262702 -1.384400 -1.760440 9 6 0 -0.329565 0.677870 -1.179010 10 1 0 0.262800 1.384450 -1.760313 11 1 0 1.412688 2.487569 0.303281 12 1 0 1.413408 -2.487638 0.302269 13 6 0 2.504280 -0.761049 -0.514103 14 1 0 2.351047 -1.139954 -1.560224 15 1 0 3.526947 -1.119123 -0.201466 16 8 0 -2.083231 0.000007 0.237674 17 6 0 -1.427783 -1.137264 -0.276553 18 8 0 -1.865350 -2.224170 0.056028 19 6 0 -1.427788 1.137289 -0.276540 20 8 0 -1.865414 2.224188 0.055991 21 6 0 2.504226 0.761635 -0.513610 22 1 0 2.351306 1.141203 -1.559535 23 1 0 3.526765 1.119582 -0.200403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349083 0.000000 3 C 2.420415 2.796160 0.000000 4 C 1.444267 2.420422 1.349083 0.000000 5 H 1.101164 2.144650 3.392198 2.186411 0.000000 6 H 2.186411 3.392197 2.144655 1.101164 2.470341 7 C 2.881153 2.554170 3.211654 3.202959 3.472454 8 H 3.308271 2.517017 3.752178 3.865766 3.946885 9 C 3.203074 3.211611 2.554191 2.881252 3.925337 10 H 3.865830 3.751940 2.517186 3.308506 4.735003 11 H 3.429862 3.889102 1.101667 2.139731 4.307519 12 H 2.139725 1.101668 3.889110 3.429865 2.502832 13 C 2.486697 1.484339 2.541839 2.895321 3.492738 14 H 3.319722 2.149764 3.316515 3.783490 4.251990 15 H 3.081721 2.103227 3.268656 3.568028 3.984812 16 O 3.314389 3.882384 3.882027 3.314135 3.341526 17 C 2.930002 3.052320 3.959165 3.445124 3.028398 18 O 3.451328 3.516776 4.980326 4.281915 3.216901 19 C 3.445507 3.959407 3.052083 2.930079 3.846138 20 O 4.282493 4.980652 3.516558 3.451616 4.619861 21 C 2.895281 2.541832 1.484338 2.486675 3.995064 22 H 3.783668 3.316727 2.149769 3.319818 4.869912 23 H 3.567692 3.268410 2.103209 3.081505 4.626716 6 7 8 9 10 6 H 0.000000 7 C 3.925105 0.000000 8 H 4.734811 1.089984 0.000000 9 C 3.472566 1.355697 2.223016 0.000000 10 H 3.947249 2.223010 2.768850 1.089983 0.000000 11 H 2.502849 3.905456 4.535808 2.916786 2.607208 12 H 4.307507 2.916810 2.606918 3.905455 4.535549 13 C 3.995107 2.912029 2.639431 3.247040 3.343716 14 H 4.869696 2.746757 2.112114 3.261210 3.282290 15 H 4.627112 4.002913 3.627130 4.365485 4.399152 16 O 3.341025 2.354110 3.378230 2.354110 3.378238 17 C 3.845492 1.493860 2.262904 2.305476 3.379149 18 O 4.618921 2.505028 2.921194 3.507962 4.566208 19 C 3.028457 2.305475 3.379146 1.493858 2.262909 20 O 3.217323 3.507960 4.566203 2.505027 2.921201 21 C 3.492721 3.247366 3.344321 2.912069 2.639348 22 H 4.252070 3.262030 3.283489 2.747097 2.112188 23 H 3.984621 4.365767 4.399745 4.003007 3.627250 11 12 13 14 15 11 H 0.000000 12 H 4.975207 0.000000 13 C 3.523238 2.199449 0.000000 14 H 4.184745 2.482800 1.123129 0.000000 15 H 4.211067 2.567807 1.127744 1.797053 0.000000 16 O 4.291121 4.291740 4.710587 4.918818 5.737543 17 C 4.641540 3.198579 3.957156 3.990911 4.955332 18 O 5.745186 3.298531 4.643215 4.643900 5.510382 19 C 3.198086 4.641929 4.372789 4.594919 5.444854 20 O 3.297951 5.745662 5.322676 5.630999 6.349927 21 C 2.199458 3.523253 1.522684 2.175983 2.163479 22 H 2.482697 4.185027 2.175980 2.281157 2.887136 23 H 2.567957 4.210819 2.163483 2.887374 2.238706 16 17 18 19 20 16 O 0.000000 17 C 1.409761 0.000000 18 O 2.242194 1.217967 0.000000 19 C 1.409762 2.274553 3.406093 0.000000 20 O 2.242193 3.406092 4.448358 1.217967 0.000000 21 C 4.710548 4.372951 5.322848 3.957026 4.642980 22 H 4.919085 4.595537 5.631693 3.990945 4.643653 23 H 5.737370 5.444878 6.349910 4.955170 5.510126 21 22 23 21 C 0.000000 22 H 1.123128 0.000000 23 H 1.127746 1.797056 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): 1.2236585 0.8202577 0.6320763 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.3729814911 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000281 0.000000 0.000060 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.732707384968E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.99D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=4.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=9.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=5.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.86D-07 Max=7.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.35D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=1.81D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=3.50D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000218820 -0.000201294 -0.000195414 2 6 0.006384135 -0.000918221 0.004634567 3 6 0.006383389 0.000918084 0.004634992 4 6 0.000218448 0.000201095 -0.000195842 5 1 -0.000152417 0.000020837 -0.000134123 6 1 -0.000152478 -0.000020843 -0.000134246 7 6 -0.005872736 0.000158402 -0.005679081 8 1 -0.000300176 -0.000008860 -0.000209410 9 6 -0.005872874 -0.000159212 -0.005679910 10 1 -0.000300329 0.000008734 -0.000209707 11 1 0.000981391 0.000105930 0.000699893 12 1 0.000981498 -0.000105911 0.000699770 13 6 0.002266049 -0.000006243 0.001083064 14 1 -0.000294273 0.000051063 0.000180457 15 1 0.000288343 0.000000679 -0.000420927 16 8 -0.000678283 0.000000138 0.001830270 17 6 -0.002843183 0.000066958 -0.001785924 18 8 -0.000337129 -0.000170967 0.000912649 19 6 -0.002842521 -0.000067053 -0.001785762 20 8 -0.000335557 0.000171067 0.000914027 21 6 0.002265804 0.000007068 0.001081690 22 1 -0.000294404 -0.000051258 0.000180120 23 1 0.000288482 -0.000000192 -0.000421153 ------------------------------------------------------------------- Cartesian Forces: Max 0.006384135 RMS 0.002102174 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000361 at pt 68 Maximum DWI gradient std dev = 0.004369327 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 2.84627 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.931672 -0.722878 1.410940 2 6 0 1.548041 -1.399881 0.421302 3 6 0 1.547661 1.399810 0.421906 4 6 0 0.931440 0.722217 1.411233 5 1 0 0.332761 -1.235352 2.179889 6 1 0 0.332304 1.234186 2.180342 7 6 0 -0.342134 -0.677385 -1.191052 8 1 0 0.255007 -1.384821 -1.766296 9 6 0 -0.342108 0.677427 -1.191009 10 1 0 0.255100 1.384867 -1.766177 11 1 0 1.437270 2.491281 0.320680 12 1 0 1.437992 -2.491349 0.319665 13 6 0 2.509251 -0.760999 -0.511697 14 1 0 2.343820 -1.138957 -1.556511 15 1 0 3.535341 -1.119479 -0.211427 16 8 0 -2.084437 0.000008 0.240465 17 6 0 -1.433850 -1.137113 -0.280338 18 8 0 -1.866061 -2.224450 0.057503 19 6 0 -1.433854 1.137139 -0.280325 20 8 0 -1.866122 2.224468 0.057468 21 6 0 2.509196 0.761586 -0.511207 22 1 0 2.344075 1.140202 -1.555831 23 1 0 3.535162 1.119950 -0.210369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348194 0.000000 3 C 2.421452 2.799691 0.000000 4 C 1.445095 2.421458 1.348194 0.000000 5 H 1.101184 2.143968 3.392721 2.186624 0.000000 6 H 2.186623 3.392720 2.143972 1.101184 2.469538 7 C 2.897415 2.587363 3.238471 3.217571 3.482822 8 H 3.315249 2.541211 3.770060 3.872191 3.949780 9 C 3.217687 3.238428 2.587384 2.897515 3.934097 10 H 3.872261 3.769825 2.541386 3.315489 4.737405 11 H 3.431488 3.894038 1.101700 2.138868 4.308640 12 H 2.138863 1.101700 3.894046 3.431490 2.501899 13 C 2.487316 1.484111 2.542708 2.896045 3.493817 14 H 3.312559 2.147811 3.315621 3.777074 4.244329 15 H 3.093292 2.104360 3.270901 3.578431 3.998541 16 O 3.315040 3.897086 3.896729 3.314784 3.336213 17 C 2.937296 3.074576 3.977252 3.451538 3.030392 18 O 3.451641 3.531056 4.992148 4.282691 3.212111 19 C 3.451920 3.977492 3.074338 2.937370 3.847374 20 O 4.283268 4.992473 3.530834 3.451925 4.616287 21 C 2.896009 2.542702 1.484110 2.487296 3.995826 22 H 3.777258 3.315833 2.147817 3.312660 4.862534 23 H 3.578102 3.270659 2.104342 3.093082 4.638551 6 7 8 9 10 6 H 0.000000 7 C 3.933862 0.000000 8 H 4.737207 1.089931 0.000000 9 C 3.482932 1.354812 2.222694 0.000000 10 H 3.950148 2.222688 2.769688 1.089930 0.000000 11 H 2.501914 3.935995 4.558221 2.956595 2.641335 12 H 4.308629 2.956616 2.641040 3.935992 4.557962 13 C 3.995865 2.932390 2.654203 3.265085 3.355541 14 H 4.862312 2.749719 2.113669 3.262982 3.282742 15 H 4.638938 4.023670 3.639865 4.384411 4.410099 16 O 3.335709 2.354511 3.379029 2.354511 3.379035 17 C 3.846727 1.494187 2.263110 2.305163 3.379446 18 O 4.615346 2.504925 2.920642 3.507435 4.566432 19 C 3.030447 2.305163 3.379444 1.494186 2.263116 20 O 3.212527 3.507434 4.566429 2.504925 2.920649 21 C 3.493801 3.265411 3.356141 2.932431 2.654124 22 H 4.244413 3.263802 3.283937 2.750061 2.113746 23 H 3.998356 4.384698 4.410692 4.023768 3.639990 11 12 13 14 15 11 H 0.000000 12 H 4.982630 0.000000 13 C 3.524105 2.198379 0.000000 14 H 4.186204 2.483852 1.123324 0.000000 15 H 4.209824 2.561827 1.127621 1.797040 0.000000 16 O 4.314544 4.315164 4.716657 4.912822 5.747987 17 C 4.665811 3.231321 3.967749 3.987406 4.969700 18 O 5.763625 3.325166 4.648552 4.637502 5.519821 19 C 3.230830 4.666199 4.382298 4.591305 5.458018 20 O 3.324585 5.764100 5.327368 5.625048 6.358465 21 C 2.198387 3.524119 1.522585 2.175333 2.163619 22 H 2.483748 4.186482 2.175330 2.279159 2.886640 23 H 2.561974 4.209577 2.163622 2.886877 2.239429 16 17 18 19 20 16 O 0.000000 17 C 1.409803 0.000000 18 O 2.242627 1.217885 0.000000 19 C 1.409804 2.274252 3.406055 0.000000 20 O 2.242627 3.406054 4.448919 1.217885 0.000000 21 C 4.716617 4.382462 5.327544 3.967618 4.648314 22 H 4.913088 4.591924 5.625742 3.987439 4.637254 23 H 5.747818 5.458050 6.358457 4.969538 5.519562 21 22 23 21 C 0.000000 22 H 1.123322 0.000000 23 H 1.127623 1.797044 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): 1.2207369 0.8156445 0.6298216 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.8778909724 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000289 0.000000 0.000057 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.745932024098E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.97D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=4.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=9.31D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.35D-06 Max=5.19D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.69D-07 Max=6.98D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.30D-07 Max=1.45D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=1.75D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.15D-09 Max=3.42D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000366285 -0.000152651 -0.000151070 2 6 0.005736437 -0.000714206 0.004089584 3 6 0.005735826 0.000714128 0.004089962 4 6 0.000366002 0.000152488 -0.000151433 5 1 -0.000108590 0.000014986 -0.000111914 6 1 -0.000108635 -0.000014989 -0.000112012 7 6 -0.005366146 0.000119344 -0.005050682 8 1 -0.000310106 -0.000002184 -0.000237100 9 6 -0.005366382 -0.000120126 -0.005051572 10 1 -0.000310254 0.000002074 -0.000237384 11 1 0.000879573 0.000072538 0.000627465 12 1 0.000879655 -0.000072522 0.000627353 13 6 0.002226599 -0.000007430 0.001049918 14 1 -0.000238288 0.000045078 0.000175678 15 1 0.000261551 -0.000001649 -0.000356733 16 8 -0.000717694 0.000000114 0.001477491 17 6 -0.002614524 0.000042957 -0.001597962 18 8 -0.000474272 -0.000110350 0.000824943 19 6 -0.002614011 -0.000043070 -0.001597961 20 8 -0.000472639 0.000110405 0.000826244 21 6 0.002226365 0.000008233 0.001048733 22 1 -0.000238414 -0.000045247 0.000175390 23 1 0.000261665 0.000002077 -0.000356938 ------------------------------------------------------------------- Cartesian Forces: Max 0.005736437 RMS 0.001895799 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000367 at pt 68 Maximum DWI gradient std dev = 0.004595831 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 3.10507 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.932727 -0.723216 1.410695 2 6 0 1.561546 -1.401401 0.430788 3 6 0 1.561165 1.401330 0.431393 4 6 0 0.932494 0.722555 1.410986 5 1 0 0.329944 -1.235029 2.177077 6 1 0 0.329486 1.233864 2.177528 7 6 0 -0.354839 -0.677007 -1.202909 8 1 0 0.246172 -1.384997 -1.773366 9 6 0 -0.354814 0.677046 -1.202869 10 1 0 0.246261 1.385039 -1.773254 11 1 0 1.461598 2.494557 0.337883 12 1 0 1.462323 -2.494625 0.336864 13 6 0 2.514636 -0.760952 -0.509114 14 1 0 2.337334 -1.138010 -1.552508 15 1 0 3.543823 -1.119892 -0.220726 16 8 0 -2.085851 0.000008 0.242944 17 6 0 -1.440022 -1.136997 -0.284080 18 8 0 -1.867079 -2.224657 0.058970 19 6 0 -1.440026 1.137022 -0.284067 20 8 0 -1.867137 2.224675 0.058937 21 6 0 2.514581 0.761541 -0.508627 22 1 0 2.337586 1.139251 -1.551836 23 1 0 3.543648 1.120376 -0.219673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347429 0.000000 3 C 2.422326 2.802731 0.000000 4 C 1.445772 2.422331 1.347429 0.000000 5 H 1.101200 2.143373 3.393185 2.186801 0.000000 6 H 2.186800 3.393183 2.143377 1.101200 2.468893 7 C 2.913913 2.620353 3.265196 3.232407 3.493512 8 H 3.323786 2.566861 3.788639 3.879809 3.954177 9 C 3.232524 3.265152 2.620377 2.914013 3.943217 10 H 3.879885 3.788407 2.567043 3.324032 4.740978 11 H 3.432884 3.898348 1.101727 2.138105 4.309650 12 H 2.138100 1.101728 3.898355 3.432886 2.501049 13 C 2.487876 1.483905 2.543447 2.896680 3.494747 14 H 3.305382 2.145853 3.314597 3.770621 4.236607 15 H 3.104305 2.105502 3.273034 3.588334 4.011451 16 O 3.316400 3.911872 3.911514 3.316143 3.332005 17 C 2.945066 3.096831 3.995264 3.458326 3.033098 18 O 3.452594 3.545627 5.003933 4.283879 3.208217 19 C 3.458708 3.995503 3.096593 2.945138 3.849240 20 O 4.284455 5.004256 3.545402 3.452874 4.613376 21 C 2.896647 2.543442 1.483904 2.487858 3.996490 22 H 3.770809 3.314808 2.145860 3.305486 4.855165 23 H 3.588013 3.272795 2.105484 3.104100 4.649757 6 7 8 9 10 6 H 0.000000 7 C 3.942979 0.000000 8 H 4.740774 1.089901 0.000000 9 C 3.493622 1.354054 2.222313 0.000000 10 H 3.954550 2.222307 2.770035 1.089901 0.000000 11 H 2.501063 3.966397 4.581001 2.996100 2.676747 12 H 4.309639 2.996116 2.676447 3.966391 4.580742 13 C 3.996526 2.953352 2.670898 3.283729 3.368806 14 H 4.854937 2.753641 2.117248 3.265630 3.284371 15 H 4.650135 4.044799 3.654514 4.403744 4.422549 16 O 3.331497 2.354834 3.379657 2.354835 3.379662 17 C 3.848591 1.494477 2.263345 2.304909 3.379624 18 O 4.612435 2.504881 2.920329 3.507003 4.566526 19 C 3.033150 2.304908 3.379623 1.494476 2.263350 20 O 3.208627 3.507002 4.566524 2.504882 2.920337 21 C 3.494733 3.284055 3.369401 2.953394 2.670825 22 H 4.236694 3.266450 3.285561 2.753984 2.117328 23 H 4.011271 4.404037 4.423143 4.044901 3.654644 11 12 13 14 15 11 H 0.000000 12 H 4.989182 0.000000 13 C 3.524859 2.197423 0.000000 14 H 4.187606 2.485111 1.123513 0.000000 15 H 4.208557 2.556060 1.127489 1.797105 0.000000 16 O 4.337763 4.338381 4.723255 4.907474 5.758681 17 C 4.689821 3.263791 3.978866 3.984637 4.984277 18 O 5.781770 3.351869 4.654523 4.631928 5.529611 19 C 3.263302 4.690207 4.392300 4.588372 5.471419 20 O 3.351287 5.782244 5.332597 5.619786 6.367326 21 C 2.197430 3.524871 1.522493 2.174718 2.163797 22 H 2.485005 4.187879 2.174715 2.277261 2.886276 23 H 2.556204 4.208311 2.163801 2.886512 2.240268 16 17 18 19 20 16 O 0.000000 17 C 1.409833 0.000000 18 O 2.242954 1.217812 0.000000 19 C 1.409834 2.274019 3.406015 0.000000 20 O 2.242953 3.406014 4.449333 1.217812 0.000000 21 C 4.723216 4.392466 5.332775 3.978734 4.654283 22 H 4.907740 4.588991 5.620479 3.984670 4.631677 23 H 5.758516 5.471458 6.367328 4.984117 5.529349 21 22 23 21 C 0.000000 22 H 1.123511 0.000000 23 H 1.127491 1.797109 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): 1.2179179 0.8108676 0.6274775 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.3734028789 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000294 0.000000 0.000053 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.757879635773E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=4.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=8.92D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.34D-06 Max=5.00D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.52D-07 Max=6.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.26D-07 Max=1.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=1.70D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.91D-09 Max=3.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000514492 -0.000117903 -0.000096776 2 6 0.005170408 -0.000560534 0.003623723 3 6 0.005169918 0.000560507 0.003624087 4 6 0.000514285 0.000117784 -0.000097058 5 1 -0.000072131 0.000011417 -0.000092389 6 1 -0.000072162 -0.000011418 -0.000092465 7 6 -0.004925148 0.000090447 -0.004518846 8 1 -0.000315187 0.000001956 -0.000255573 9 6 -0.004925465 -0.000091190 -0.004519772 10 1 -0.000315331 -0.000002053 -0.000255840 11 1 0.000784383 0.000047247 0.000559507 12 1 0.000784444 -0.000047234 0.000559405 13 6 0.002168808 -0.000009284 0.001017719 14 1 -0.000190471 0.000039715 0.000169648 15 1 0.000238465 -0.000002773 -0.000300981 16 8 -0.000763152 0.000000089 0.001171821 17 6 -0.002403952 0.000025905 -0.001427024 18 8 -0.000588431 -0.000060241 0.000735904 19 6 -0.002403551 -0.000026029 -0.001427143 20 8 -0.000586771 0.000060255 0.000737108 21 6 0.002168580 0.000010048 0.001016707 22 1 -0.000190591 -0.000039861 0.000169404 23 1 0.000238559 0.000003148 -0.000301166 ------------------------------------------------------------------- Cartesian Forces: Max 0.005170408 RMS 0.001718629 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000345 at pt 68 Maximum DWI gradient std dev = 0.004785655 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 3.36387 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.934279 -0.723495 1.410593 2 6 0 1.574982 -1.402717 0.440056 3 6 0 1.574600 1.402645 0.440662 4 6 0 0.934045 0.722833 1.410884 5 1 0 0.327953 -1.234754 2.174564 6 1 0 0.327494 1.233589 2.175012 7 6 0 -0.367704 -0.676682 -1.214643 8 1 0 0.236255 -1.384978 -1.781576 9 6 0 -0.367680 0.676719 -1.214605 10 1 0 0.236338 1.385017 -1.781473 11 1 0 1.485475 2.497418 0.354748 12 1 0 1.486202 -2.497485 0.353725 13 6 0 2.520397 -0.760910 -0.506357 14 1 0 2.331603 -1.137112 -1.548241 15 1 0 3.552378 -1.120342 -0.229337 16 8 0 -2.087499 0.000008 0.245100 17 6 0 -1.446281 -1.136909 -0.287765 18 8 0 -1.868408 -2.224793 0.060404 19 6 0 -1.446283 1.136933 -0.287753 20 8 0 -1.868462 2.224811 0.060374 21 6 0 2.520340 0.761501 -0.505873 22 1 0 2.331851 1.138349 -1.547576 23 1 0 3.552207 1.120837 -0.228290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346768 0.000000 3 C 2.423065 2.805362 0.000000 4 C 1.446328 2.423070 1.346768 0.000000 5 H 1.101212 2.142851 3.393585 2.186939 0.000000 6 H 2.186939 3.393583 2.142854 1.101212 2.468343 7 C 2.930737 2.653147 3.291835 3.247551 3.504584 8 H 3.333878 2.593869 3.807933 3.888648 3.960053 9 C 3.247670 3.291792 2.653173 2.930838 3.952733 10 H 3.888731 3.807705 2.594058 3.334130 4.745716 11 H 3.434080 3.902094 1.101750 2.137440 4.310533 12 H 2.137436 1.101750 3.902101 3.434081 2.500297 13 C 2.488346 1.483719 2.544081 2.897208 3.495522 14 H 3.298225 2.143909 3.313481 3.764171 4.228879 15 H 3.114691 2.106637 3.275053 3.597678 4.023524 16 O 3.318580 3.926756 3.926398 3.318322 3.328945 17 C 2.953370 3.119039 4.013185 3.465545 3.036535 18 O 3.454267 3.560460 5.015695 4.285562 3.205284 19 C 3.465926 4.013424 3.118801 2.953440 3.851729 20 O 4.286135 5.016017 3.560232 3.454542 4.611142 21 C 2.897178 2.544076 1.483718 2.488329 3.997041 22 H 3.764364 3.313691 2.143915 3.298333 4.847840 23 H 3.597366 3.274817 2.106619 3.114493 4.660292 6 7 8 9 10 6 H 0.000000 7 C 3.952493 0.000000 8 H 4.745505 1.089891 0.000000 9 C 3.504694 1.353401 2.221888 0.000000 10 H 3.960431 2.221883 2.769995 1.089891 0.000000 11 H 2.500309 3.996520 4.604067 3.035127 2.713156 12 H 4.310523 3.035139 2.712849 3.996512 4.603808 13 C 3.997073 2.974876 2.689415 3.302934 3.383466 14 H 4.847606 2.758539 2.122821 3.269162 3.287197 15 H 4.660662 4.066289 3.670988 4.423464 4.436448 16 O 3.328434 2.355091 3.380153 2.355091 3.380157 17 C 3.851079 1.494737 2.263611 2.304704 3.379716 18 O 4.610201 2.504896 2.920237 3.506651 4.566529 19 C 3.036583 2.304703 3.379716 1.494737 2.263616 20 O 3.205689 3.506651 4.566529 2.504897 2.920246 21 C 3.495509 3.303260 3.384057 2.974920 2.689348 22 H 4.228970 3.269981 3.288383 2.758884 2.122905 23 H 4.023350 4.423761 4.437043 4.066395 3.671124 11 12 13 14 15 11 H 0.000000 12 H 4.994903 0.000000 13 C 3.525516 2.196587 0.000000 14 H 4.188927 2.486522 1.123696 0.000000 15 H 4.207307 2.550602 1.127350 1.797242 0.000000 16 O 4.360644 4.361262 4.730368 4.902812 5.769618 17 C 4.713422 3.295775 3.990449 3.982612 4.999028 18 O 5.799521 3.378432 4.661091 4.627188 5.539737 19 C 3.295289 4.713805 4.402742 4.586124 5.485008 20 O 3.377849 5.799992 5.338332 5.615221 6.376480 21 C 2.196593 3.525527 1.522411 2.174140 2.164002 22 H 2.486415 4.189196 2.174137 2.275461 2.886023 23 H 2.550743 4.207062 2.164006 2.886257 2.241179 16 17 18 19 20 16 O 0.000000 17 C 1.409853 0.000000 18 O 2.243179 1.217746 0.000000 19 C 1.409854 2.273842 3.405966 0.000000 20 O 2.243178 3.405965 4.449604 1.217746 0.000000 21 C 4.730329 4.402910 5.338514 3.990317 4.660847 22 H 4.903077 4.586742 5.615915 3.982644 4.626936 23 H 5.769457 5.485055 6.376491 4.998869 5.539471 21 22 23 21 C 0.000000 22 H 1.123695 0.000000 23 H 1.127352 1.797246 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): 1.2151858 0.8059346 0.6250458 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.8594078307 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000296 0.000000 0.000048 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.768728857583E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=4.50D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=8.56D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.32D-06 Max=4.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.37D-07 Max=6.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.22D-07 Max=1.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.65D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.90D-09 Max=3.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000656128 -0.000092402 -0.000032070 2 6 0.004676934 -0.000443121 0.003226523 3 6 0.004676554 0.000443133 0.003226895 4 6 0.000655983 0.000092323 -0.000032272 5 1 -0.000041204 0.000009182 -0.000074437 6 1 -0.000041222 -0.000009181 -0.000074493 7 6 -0.004542138 0.000068708 -0.004069950 8 1 -0.000317099 0.000004327 -0.000267092 9 6 -0.004542509 -0.000069407 -0.004070885 10 1 -0.000317241 -0.000004413 -0.000267345 11 1 0.000698202 0.000028697 0.000497798 12 1 0.000698246 -0.000028687 0.000497703 13 6 0.002098706 -0.000010964 0.000985135 14 1 -0.000150465 0.000035111 0.000162754 15 1 0.000218560 -0.000003343 -0.000253578 16 8 -0.000805585 0.000000071 0.000915741 17 6 -0.002217081 0.000014284 -0.001280270 18 8 -0.000678098 -0.000020713 0.000648070 19 6 -0.002216773 -0.000014418 -0.001280470 20 8 -0.000676442 0.000020695 0.000649165 21 6 0.002098486 0.000011684 0.000984277 22 1 -0.000150580 -0.000035239 0.000162548 23 1 0.000218637 0.000003672 -0.000253747 ------------------------------------------------------------------- Cartesian Forces: Max 0.004676934 RMS 0.001567380 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000307 at pt 68 Maximum DWI gradient std dev = 0.004903758 at pt 71 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 3.62266 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.936382 -0.723724 1.410689 2 6 0 1.588318 -1.403855 0.449106 3 6 0 1.587935 1.403784 0.449713 4 6 0 0.936148 0.723062 1.410980 5 1 0 0.326815 -1.234509 2.172408 6 1 0 0.326355 1.233344 2.172855 7 6 0 -0.380718 -0.676401 -1.226265 8 1 0 0.225312 -1.384814 -1.790846 9 6 0 -0.380695 0.676436 -1.226230 10 1 0 0.225391 1.384849 -1.790751 11 1 0 1.508757 2.499891 0.371171 12 1 0 1.509486 -2.499957 0.370144 13 6 0 2.526485 -0.760874 -0.503439 14 1 0 2.326613 -1.136259 -1.543742 15 1 0 3.560984 -1.120815 -0.237262 16 8 0 -2.089386 0.000008 0.246939 17 6 0 -1.452615 -1.136842 -0.291397 18 8 0 -1.870033 -2.224862 0.061779 19 6 0 -1.452616 1.136866 -0.291385 20 8 0 -1.870084 2.224880 0.061751 21 6 0 2.526429 0.761468 -0.502957 22 1 0 2.326858 1.137493 -1.543084 23 1 0 3.560816 1.121321 -0.236220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346195 0.000000 3 C 2.423692 2.807639 0.000000 4 C 1.446786 2.423697 1.346195 0.000000 5 H 1.101222 2.142391 3.393920 2.187040 0.000000 6 H 2.187040 3.393918 2.142394 1.101221 2.467853 7 C 2.947969 2.685733 3.318383 3.263080 3.516115 8 H 3.345517 2.622123 3.827939 3.898732 3.967401 9 C 3.263201 3.318339 2.685763 2.948071 3.962704 10 H 3.898821 3.827715 2.622320 3.345776 4.751626 11 H 3.435098 3.905334 1.101766 2.136867 4.311285 12 H 2.136864 1.101766 3.905340 3.435100 2.499645 13 C 2.488713 1.483551 2.544626 2.897626 3.496146 14 H 3.291138 2.141991 3.312299 3.757771 4.221210 15 H 3.124414 2.107753 3.276959 3.606432 4.034760 16 O 3.321652 3.941727 3.941369 3.321393 3.327084 17 C 2.962274 3.141164 4.031000 3.473257 3.040764 18 O 3.456724 3.575510 5.027435 4.287803 3.203388 19 C 3.473638 4.031237 3.140927 2.962343 3.854876 20 O 4.288374 5.027754 3.575277 3.456995 4.609621 21 C 2.897599 2.544621 1.483550 2.488698 3.997474 22 H 3.757968 3.312508 2.141999 3.291249 4.840604 23 H 3.606126 3.276726 2.107735 3.124221 4.670137 6 7 8 9 10 6 H 0.000000 7 C 3.962461 0.000000 8 H 4.751408 1.089896 0.000000 9 C 3.516226 1.352836 2.221438 0.000000 10 H 3.967785 2.221433 2.769663 1.089896 0.000000 11 H 2.499656 4.026257 4.627362 3.073550 2.750319 12 H 4.311276 3.073557 2.750004 4.026248 4.627104 13 C 3.997503 2.996906 2.709634 3.322648 3.399462 14 H 4.840366 2.764400 2.130330 3.273560 3.291221 15 H 4.670498 4.088111 3.689177 4.443535 4.451726 16 O 3.326571 2.355293 3.380551 2.355293 3.380556 17 C 3.854225 1.494974 2.263907 2.304539 3.379747 18 O 4.608682 2.504965 2.920338 3.506369 4.566474 19 C 3.040810 2.304539 3.379748 1.494973 2.263912 20 O 3.203787 3.506369 4.566475 2.504966 2.920348 21 C 3.496135 3.322972 3.400047 2.996952 2.709575 22 H 4.221303 3.274378 3.292402 2.764745 2.130419 23 H 4.034591 4.443836 4.452320 4.088221 3.689319 11 12 13 14 15 11 H 0.000000 12 H 4.999848 0.000000 13 C 3.526089 2.195869 0.000000 14 H 4.190151 2.488037 1.123874 0.000000 15 H 4.206107 2.545510 1.127207 1.797442 0.000000 16 O 4.383090 4.383707 4.737961 4.898846 5.780777 17 C 4.736512 3.327125 4.002443 3.981323 5.013917 18 O 5.816806 3.404691 4.668202 4.623266 5.550162 19 C 3.326643 4.736893 4.413574 4.584546 5.498749 20 O 3.404107 5.817275 5.344529 5.611339 6.385890 21 C 2.195875 3.526098 1.522342 2.173598 2.164229 22 H 2.487929 4.190415 2.173594 2.273752 2.885861 23 H 2.545647 4.205863 2.164233 2.886094 2.242136 16 17 18 19 20 16 O 0.000000 17 C 1.409862 0.000000 18 O 2.243311 1.217686 0.000000 19 C 1.409863 2.273708 3.405903 0.000000 20 O 2.243310 3.405902 4.449742 1.217686 0.000000 21 C 4.737922 4.413742 5.344714 4.002310 4.667954 22 H 4.899108 4.585164 5.612033 3.981353 4.623011 23 H 5.780620 5.498802 6.385911 5.013759 5.549892 21 22 23 21 C 0.000000 22 H 1.123873 0.000000 23 H 1.127209 1.797445 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): 1.2125225 0.8008568 0.6225318 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.3360005399 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000297 0.000000 0.000044 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.778638950586E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.73D-04 Max=4.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=8.23D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.30D-06 Max=4.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.23D-07 Max=6.04D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.18D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.61D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.87D-09 Max=3.13D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000786686 -0.000073096 0.000041782 2 6 0.004247016 -0.000351784 0.002888173 3 6 0.004246732 0.000351827 0.002888558 4 6 0.000786597 0.000073046 0.000041657 5 1 -0.000014596 0.000007674 -0.000057449 6 1 -0.000014604 -0.000007672 -0.000057486 7 6 -0.004209804 0.000052120 -0.003691483 8 1 -0.000316831 0.000005566 -0.000273173 9 6 -0.004210214 -0.000052774 -0.003692408 10 1 -0.000316970 -0.000005643 -0.000273409 11 1 0.000621671 0.000015453 0.000442859 12 1 0.000621699 -0.000015445 0.000442769 13 6 0.002020210 -0.000012096 0.000951159 14 1 -0.000117439 0.000031185 0.000155306 15 1 0.000201272 -0.000003648 -0.000213805 16 8 -0.000839477 0.000000058 0.000706400 17 6 -0.002054439 0.000006612 -0.001158500 18 8 -0.000744357 0.000008913 0.000562606 19 6 -0.002054207 -0.000006752 -0.001158754 20 8 -0.000742734 -0.000008954 0.000563588 21 6 0.002020003 0.000012770 0.000950435 22 1 -0.000117548 -0.000031296 0.000155132 23 1 0.000201335 0.000003937 -0.000213957 ------------------------------------------------------------------- Cartesian Forces: Max 0.004247016 RMS 0.001438517 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000264 at pt 68 Maximum DWI gradient std dev = 0.004935117 at pt 71 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 3.88146 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.939072 -0.723913 1.411041 2 6 0 1.601523 -1.404838 0.457940 3 6 0 1.601138 1.404767 0.458548 4 6 0 0.938838 0.723251 1.411331 5 1 0 0.326559 -1.234284 2.170680 6 1 0 0.326099 1.233118 2.171126 7 6 0 -0.393870 -0.676157 -1.237784 8 1 0 0.213412 -1.384546 -1.801081 9 6 0 -0.393848 0.676191 -1.237752 10 1 0 0.213485 1.384578 -1.800995 11 1 0 1.531344 2.502005 0.387081 12 1 0 1.532074 -2.502071 0.386050 13 6 0 2.532851 -0.760845 -0.500378 14 1 0 2.322334 -1.135448 -1.539048 15 1 0 3.569613 -1.121301 -0.244521 16 8 0 -2.091506 0.000008 0.248482 17 6 0 -1.459019 -1.136791 -0.294987 18 8 0 -1.871935 -2.224873 0.063070 19 6 0 -1.459020 1.136815 -0.294977 20 8 0 -1.871982 2.224891 0.063044 21 6 0 2.532794 0.761440 -0.499898 22 1 0 2.322575 1.136679 -1.538398 23 1 0 3.569447 1.121818 -0.243483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345697 0.000000 3 C 2.424222 2.809605 0.000000 4 C 1.447164 2.424226 1.345697 0.000000 5 H 1.101228 2.141985 3.394192 2.187107 0.000000 6 H 2.187107 3.394190 2.141988 1.101228 2.467402 7 C 2.965685 2.718096 3.344824 3.279065 3.528193 8 H 3.358683 2.651498 3.848633 3.910070 3.976213 9 C 3.279187 3.344780 2.718129 2.965789 3.973198 10 H 3.910164 3.848413 2.651703 3.358948 4.758721 11 H 3.435960 3.908116 1.101776 2.136379 4.311912 12 H 2.136376 1.101776 3.908121 3.435961 2.499091 13 C 2.488979 1.483399 2.545094 2.897939 3.496630 14 H 3.284175 2.140118 3.311074 3.751475 4.213665 15 H 3.133456 2.108844 3.278753 3.614581 4.045165 16 O 3.325659 3.956757 3.956399 3.325400 3.326463 17 C 2.971842 3.163173 4.048691 3.481523 3.045867 18 O 3.460010 3.590723 5.039140 4.290652 3.202603 19 C 3.481903 4.048926 3.162936 2.971909 3.858738 20 O 4.291220 5.039456 3.590487 3.460276 4.608861 21 C 2.897915 2.545090 1.483398 2.488966 3.997796 22 H 3.751676 3.311282 2.140125 3.284289 4.833508 23 H 3.614283 3.278523 2.108826 3.133268 4.679287 6 7 8 9 10 6 H 0.000000 7 C 3.972953 0.000000 8 H 4.758497 1.089912 0.000000 9 C 3.528305 1.352348 2.220977 0.000000 10 H 3.976602 2.220972 2.769124 1.089912 0.000000 11 H 2.499100 4.055533 4.650836 3.111277 2.788023 12 H 4.311903 3.111279 2.787701 4.055521 4.650579 13 C 3.997822 3.019376 2.731416 3.342807 3.416710 14 H 4.833266 2.771186 2.139688 3.278790 3.296422 15 H 4.679640 4.110221 3.708944 4.463911 4.468293 16 O 3.325948 2.355452 3.380880 2.355453 3.380883 17 C 3.858087 1.495190 2.264227 2.304409 3.379738 18 O 4.607924 2.505079 2.920596 3.506145 4.566383 19 C 3.045913 2.304408 3.379739 1.495189 2.264232 20 O 3.202996 3.506145 4.566384 2.505080 2.920606 21 C 3.496620 3.343130 3.417290 3.019425 2.731364 22 H 4.213761 3.279606 3.297597 2.771532 2.139784 23 H 4.045001 4.464216 4.468886 4.110336 3.709093 11 12 13 14 15 11 H 0.000000 12 H 5.004076 0.000000 13 C 3.526584 2.195262 0.000000 14 H 4.191266 2.489613 1.124047 0.000000 15 H 4.204975 2.540809 1.127061 1.797694 0.000000 16 O 4.405024 4.405639 4.745984 4.895561 5.792120 17 C 4.759026 3.357743 4.014791 3.980744 5.028909 18 O 5.833581 3.430515 4.675788 4.620122 5.560839 19 C 3.357264 4.759404 4.424741 4.583616 5.512602 20 O 3.429930 5.834047 5.351133 5.608108 6.395511 21 C 2.195268 3.526592 1.522285 2.173088 2.164469 22 H 2.489505 4.191526 2.173085 2.272127 2.885775 23 H 2.540943 4.204732 2.164474 2.886006 2.243120 16 17 18 19 20 16 O 0.000000 17 C 1.409863 0.000000 18 O 2.243365 1.217632 0.000000 19 C 1.409864 2.273606 3.405825 0.000000 20 O 2.243364 3.405823 4.449764 1.217632 0.000000 21 C 4.745946 4.424911 5.351321 4.014657 4.675537 22 H 4.895822 4.584233 5.608801 3.980773 4.619863 23 H 5.791966 5.512662 6.395542 5.028753 5.560565 21 22 23 21 C 0.000000 22 H 1.124045 0.000000 23 H 1.127063 1.797697 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): 1.2099082 0.7956491 0.6199434 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.8035155840 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000296 0.000000 0.000040 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.787747548978E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.73D-04 Max=4.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.78D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.28D-06 Max=4.44D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.09D-07 Max=5.82D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.15D-07 Max=1.10D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.58D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=3.04D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000903935 -0.000058013 0.000122421 2 6 0.003871955 -0.000279594 0.002599595 3 6 0.003871757 0.000279657 0.002599996 4 6 0.000903897 0.000057984 0.000122364 5 1 0.000008498 0.000006550 -0.000041165 6 1 0.000008497 -0.000006550 -0.000041187 7 6 -0.003921152 0.000039312 -0.003372128 8 1 -0.000314966 0.000006148 -0.000274962 9 6 -0.003921581 -0.000039918 -0.003373023 10 1 -0.000315101 -0.000006218 -0.000275180 11 1 0.000554426 0.000006250 0.000394474 12 1 0.000554441 -0.000006244 0.000394388 13 6 0.001936020 -0.000012619 0.000915471 14 1 -0.000090407 0.000027797 0.000147554 15 1 0.000186085 -0.000003803 -0.000180670 16 8 -0.000862187 0.000000045 0.000538263 17 6 -0.001913773 0.000001693 -0.001059195 18 8 -0.000789883 0.000029848 0.000480068 19 6 -0.001913602 -0.000001835 -0.001059477 20 8 -0.000788317 -0.000029903 0.000480929 21 6 0.001935831 0.000013248 0.000914864 22 1 -0.000090509 -0.000027894 0.000147408 23 1 0.000186137 0.000004057 -0.000180808 ------------------------------------------------------------------- Cartesian Forces: Max 0.003921581 RMS 0.001328565 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000220 at pt 68 Maximum DWI gradient std dev = 0.004878239 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 4.14025 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.942371 -0.724068 1.411704 2 6 0 1.614566 -1.405681 0.466562 3 6 0 1.614181 1.405611 0.467172 4 6 0 0.942136 0.723406 1.411994 5 1 0 0.327209 -1.234074 2.169451 6 1 0 0.326749 1.232908 2.169896 7 6 0 -0.407143 -0.675947 -1.249209 8 1 0 0.200628 -1.384210 -1.812181 9 6 0 -0.407123 0.675978 -1.249180 10 1 0 0.200695 1.384240 -1.812104 11 1 0 1.553163 2.503794 0.402430 12 1 0 1.553895 -2.503859 0.401395 13 6 0 2.539439 -0.760821 -0.497198 14 1 0 2.318725 -1.134678 -1.534201 15 1 0 3.578233 -1.121795 -0.251146 16 8 0 -2.093840 0.000008 0.249755 17 6 0 -1.465489 -1.136753 -0.298552 18 8 0 -1.874085 -2.224837 0.064251 19 6 0 -1.465489 1.136776 -0.298543 20 8 0 -1.874129 2.224855 0.064228 21 6 0 2.539381 0.761418 -0.496720 22 1 0 2.318962 1.135905 -1.533556 23 1 0 3.578070 1.122322 -0.250113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345264 0.000000 3 C 2.424665 2.811292 0.000000 4 C 1.447474 2.424669 1.345264 0.000000 5 H 1.101231 2.141627 3.394405 2.187145 0.000000 6 H 2.187145 3.394403 2.141630 1.101231 2.466982 7 C 2.983951 2.750216 3.371141 3.295565 3.540906 8 H 3.373338 2.681856 3.869972 3.922651 3.986472 9 C 3.295689 3.371098 2.750254 2.984058 3.984291 10 H 3.922752 3.869755 2.682069 3.373610 4.767006 11 H 3.436683 3.910483 1.101781 2.135966 4.312421 12 H 2.135964 1.101781 3.910487 3.436684 2.498627 13 C 2.489153 1.483263 2.545494 2.898158 3.496991 14 H 3.277393 2.138302 3.309824 3.745335 4.206311 15 H 3.141819 2.109902 3.280436 3.622128 4.054757 16 O 3.330614 3.971806 3.971449 3.330354 3.327111 17 C 2.982126 3.185036 4.066240 3.490390 3.051930 18 O 3.464154 3.606044 5.050792 4.294142 3.202995 19 C 3.490769 4.066474 3.184801 2.982192 3.863377 20 O 4.294707 5.051104 3.605805 3.464415 4.608909 21 C 2.898136 2.545490 1.483262 2.489141 3.998019 22 H 3.745539 3.310032 2.138310 3.277510 4.826608 23 H 3.621837 3.280209 2.109884 3.141636 4.687748 6 7 8 9 10 6 H 0.000000 7 C 3.984044 0.000000 8 H 4.766776 1.089936 0.000000 9 C 3.541020 1.351925 2.220519 0.000000 10 H 3.986868 2.220514 2.768450 1.089935 0.000000 11 H 2.498635 4.084295 4.674444 3.148245 2.826081 12 H 4.312414 3.148242 2.825750 4.084281 4.674188 13 C 3.998043 3.042214 2.754602 3.363346 3.435111 14 H 4.826361 2.778851 2.150785 3.284807 3.302760 15 H 4.688093 4.132570 3.730135 4.484542 4.486041 16 O 3.326595 2.355580 3.381157 2.355580 3.381160 17 C 3.862725 1.495388 2.264564 2.304306 3.379705 18 O 4.607973 2.505227 2.920974 3.505968 4.566274 19 C 3.051974 2.304306 3.379706 1.495388 2.264569 20 O 3.203383 3.505968 4.566276 2.505228 2.920984 21 C 3.496982 3.363668 3.435684 3.042265 2.754558 22 H 4.206410 3.285621 3.303930 2.779198 2.150887 23 H 4.054597 4.484850 4.486633 4.132689 3.730292 11 12 13 14 15 11 H 0.000000 12 H 5.007653 0.000000 13 C 3.527007 2.194754 0.000000 14 H 4.192266 2.491215 1.124214 0.000000 15 H 4.203922 2.536505 1.126915 1.797986 0.000000 16 O 4.426385 4.426998 4.754374 4.892927 5.803598 17 C 4.780922 3.387563 4.027434 3.980842 5.043966 18 O 5.849816 3.455802 4.683777 4.617700 5.571710 19 C 3.387088 4.781298 4.436190 4.583298 5.526528 20 O 3.455216 5.850279 5.358082 5.605484 6.405293 21 C 2.194759 3.527014 1.522240 2.172610 2.164720 22 H 2.491106 4.192523 2.172607 2.270583 2.885749 23 H 2.536636 4.203681 2.164725 2.885979 2.244117 16 17 18 19 20 16 O 0.000000 17 C 1.409856 0.000000 18 O 2.243355 1.217582 0.000000 19 C 1.409856 2.273529 3.405732 0.000000 20 O 2.243354 3.405731 4.449692 1.217582 0.000000 21 C 4.754335 4.436361 5.358273 4.027300 4.683521 22 H 4.893187 4.583915 5.606177 3.980870 4.617438 23 H 5.803448 5.526594 6.405333 5.043812 5.571432 21 22 23 21 C 0.000000 22 H 1.124213 0.000000 23 H 1.126917 1.797989 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): 1.2073235 0.7903288 0.6172901 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.2625123542 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000294 0.000000 0.000037 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.796170802861E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.72D-04 Max=4.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.90D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.26D-06 Max=4.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.97D-07 Max=5.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.12D-07 Max=1.03D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.54D-08 Max=1.27D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=2.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001007186 -0.000045900 0.000207014 2 6 0.003543629 -0.000221940 0.002352581 3 6 0.003543506 0.000222013 0.002352993 4 6 0.001007189 0.000045882 0.000207015 5 1 0.000028649 0.000005634 -0.000025541 6 1 0.000028657 -0.000005634 -0.000025550 7 6 -0.003669555 0.000029329 -0.003101733 8 1 -0.000311846 0.000006391 -0.000273383 9 6 -0.003669989 -0.000029887 -0.003102582 10 1 -0.000311977 -0.000006455 -0.000273582 11 1 0.000495591 0.000000064 0.000352048 12 1 0.000495596 -0.000000060 0.000351965 13 6 0.001848158 -0.000012614 0.000878291 14 1 -0.000068389 0.000024831 0.000139698 15 1 0.000172578 -0.000003853 -0.000153127 16 8 -0.000873085 0.000000038 0.000404923 17 6 -0.001791713 -0.000001339 -0.000978632 18 8 -0.000818108 0.000043587 0.000400838 19 6 -0.001791590 0.000001201 -0.000978930 20 8 -0.000816619 -0.000043650 0.000401585 21 6 0.001847991 0.000013200 0.000877784 22 1 -0.000068483 -0.000024914 0.000139576 23 1 0.000172623 0.000004076 -0.000153250 ------------------------------------------------------------------- Cartesian Forces: Max 0.003669989 RMS 0.001234321 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000179 at pt 68 Maximum DWI gradient std dev = 0.004742023 at pt 71 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 4.39904 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.946286 -0.724196 1.412728 2 6 0 1.627421 -1.406399 0.474977 3 6 0 1.627035 1.406328 0.475588 4 6 0 0.946051 0.723534 1.413018 5 1 0 0.328782 -1.233877 2.168786 6 1 0 0.328323 1.232712 2.169231 7 6 0 -0.420525 -0.675764 -1.260550 8 1 0 0.187041 -1.383837 -1.824037 9 6 0 -0.420506 0.675793 -1.260525 10 1 0 0.187102 1.383864 -1.823969 11 1 0 1.574172 2.505289 0.417187 12 1 0 1.574904 -2.505354 0.416147 13 6 0 2.546192 -0.760802 -0.493924 14 1 0 2.315737 -1.133947 -1.529237 15 1 0 3.586812 -1.122288 -0.257177 16 8 0 -2.096362 0.000008 0.250787 17 6 0 -1.472018 -1.136723 -0.302108 18 8 0 -1.876454 -2.224765 0.065302 19 6 0 -1.472018 1.136745 -0.302099 20 8 0 -1.876494 2.224783 0.065280 21 6 0 2.546134 0.761401 -0.493448 22 1 0 2.315970 1.135172 -1.528599 23 1 0 3.586651 1.122825 -0.256148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344888 0.000000 3 C 2.425032 2.812727 0.000000 4 C 1.447729 2.425036 1.344887 0.000000 5 H 1.101231 2.141312 3.394564 2.187159 0.000000 6 H 2.187158 3.394563 2.141314 1.101231 2.466589 7 C 3.002821 2.782079 3.397320 3.312632 3.554335 8 H 3.389429 2.713055 3.891900 3.936450 3.998152 9 C 3.312758 3.397277 2.782120 3.002930 3.996053 10 H 3.936556 3.891688 2.713277 3.389708 4.776477 11 H 3.437283 3.912477 1.101781 2.135619 4.312825 12 H 2.135617 1.101781 3.912481 3.437284 2.498243 13 C 2.489249 1.483140 2.545831 2.898297 3.497246 14 H 3.270848 2.136559 3.308570 3.739403 4.199208 15 H 3.149514 2.110920 3.282007 3.629081 4.063559 16 O 3.336507 3.986828 3.986472 3.336247 3.329041 17 C 2.993165 3.206729 4.083633 3.499896 3.059026 18 O 3.469168 3.621422 5.062373 4.298296 3.204618 19 C 3.500275 4.083864 3.206494 2.993231 3.868851 20 O 4.298857 5.062682 3.621179 3.469425 4.609806 21 C 2.898278 2.545827 1.483139 2.489238 3.998158 22 H 3.739610 3.308776 2.136567 3.270968 4.819955 23 H 3.628796 3.281783 2.110902 3.149336 4.695536 6 7 8 9 10 6 H 0.000000 7 C 3.995804 0.000000 8 H 4.776241 1.089964 0.000000 9 C 3.554452 1.351557 2.220076 0.000000 10 H 3.998554 2.220071 2.767701 1.089963 0.000000 11 H 2.498251 4.112507 4.698141 3.184417 2.864321 12 H 4.312819 3.184407 2.863982 4.112491 4.697885 13 C 3.998179 3.065348 2.779024 3.384195 3.454550 14 H 4.819705 2.787337 2.163492 3.291563 3.310185 15 H 4.695874 4.155104 3.752586 4.505374 4.504849 16 O 3.328525 2.355682 3.381398 2.355683 3.381401 17 C 3.868199 1.495572 2.264909 2.304226 3.379659 18 O 4.608873 2.505398 2.921434 3.505829 4.566159 19 C 3.059070 2.304226 3.379661 1.495571 2.264913 20 O 3.205001 3.505830 4.566162 2.505400 2.921443 21 C 3.497238 3.384516 3.455117 3.065401 2.778988 22 H 4.199309 3.292376 3.311349 2.787686 2.163601 23 H 4.063403 4.505686 4.505439 4.155228 3.752751 11 12 13 14 15 11 H 0.000000 12 H 5.010643 0.000000 13 C 3.527364 2.194332 0.000000 14 H 4.193152 2.492811 1.124376 0.000000 15 H 4.202952 2.532590 1.126770 1.798306 0.000000 16 O 4.447127 4.447738 4.763059 4.890905 5.815156 17 C 4.802178 3.416545 4.040313 3.981575 5.059051 18 O 5.865498 3.480474 4.692092 4.615940 5.582717 19 C 3.416074 4.802551 4.447864 4.583557 5.540488 20 O 3.479887 5.865957 5.365312 5.603423 6.415183 21 C 2.194336 3.527369 1.522202 2.172162 2.164976 22 H 2.492702 4.193405 2.172158 2.269120 2.885772 23 H 2.532718 4.202712 2.164980 2.886001 2.245113 16 17 18 19 20 16 O 0.000000 17 C 1.409843 0.000000 18 O 2.243297 1.217536 0.000000 19 C 1.409843 2.273468 3.405628 0.000000 20 O 2.243296 3.405627 4.449548 1.217536 0.000000 21 C 4.763021 4.448037 5.365508 4.040178 4.691833 22 H 4.891163 4.584173 5.604116 3.981602 4.615674 23 H 5.815010 5.540560 6.415233 5.058897 5.582435 21 22 23 21 C 0.000000 22 H 1.124374 0.000000 23 H 1.126772 1.798309 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): 1.2047500 0.7849146 0.6145823 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.7137346930 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000292 0.000000 0.000036 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.804005042822E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.71D-04 Max=4.34D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.91D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.75D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.23D-06 Max=4.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.86D-07 Max=5.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.10D-07 Max=9.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.51D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.71D-09 Max=2.85D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001096700 -0.000035971 0.000292730 2 6 0.003254703 -0.000175667 0.002139899 3 6 0.003254644 0.000175745 0.002140317 4 6 0.001096737 0.000035956 0.000292779 5 1 0.000046265 0.000004843 -0.000010630 6 1 0.000046278 -0.000004845 -0.000010629 7 6 -0.003448881 0.000021496 -0.002871336 8 1 -0.000307660 0.000006482 -0.000269191 9 6 -0.003449305 -0.000022005 -0.002872126 10 1 -0.000307786 -0.000006541 -0.000269370 11 1 0.000444120 -0.000003899 0.000314843 12 1 0.000444117 0.000003900 0.000314762 13 6 0.001758277 -0.000012227 0.000840109 14 1 -0.000050495 0.000022190 0.000131882 15 1 0.000160419 -0.000003810 -0.000130192 16 8 -0.000872779 0.000000031 0.000300118 17 6 -0.001684855 -0.000003093 -0.000913035 18 8 -0.000832571 0.000051688 0.000325299 19 6 -0.001684767 0.000002963 -0.000913335 20 8 -0.000831176 -0.000051753 0.000325936 21 6 0.001758137 0.000012771 0.000839691 22 1 -0.000050580 -0.000022260 0.000131780 23 1 0.000160458 0.000004007 -0.000130302 ------------------------------------------------------------------- Cartesian Forces: Max 0.003449305 RMS 0.001152970 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000142 at pt 68 Maximum DWI gradient std dev = 0.004542718 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 4.65784 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950815 -0.724300 1.414152 2 6 0 1.640065 -1.407003 0.483190 3 6 0 1.639680 1.406933 0.483803 4 6 0 0.950581 0.723637 1.414443 5 1 0 0.331285 -1.233694 2.168741 6 1 0 0.330826 1.232528 2.169186 7 6 0 -0.434000 -0.675605 -1.271816 8 1 0 0.172736 -1.383449 -1.836541 9 6 0 -0.433983 0.675632 -1.271793 10 1 0 0.172791 1.383473 -1.836480 11 1 0 1.594344 2.506525 0.431332 12 1 0 1.595076 -2.506589 0.430288 13 6 0 2.553058 -0.760785 -0.490579 14 1 0 2.313319 -1.133258 -1.524195 15 1 0 3.595319 -1.122775 -0.262656 16 8 0 -2.099041 0.000009 0.251610 17 6 0 -1.478602 -1.136699 -0.305668 18 8 0 -1.879013 -2.224668 0.066201 19 6 0 -1.478601 1.136720 -0.305661 20 8 0 -1.879048 2.224685 0.066182 21 6 0 2.552999 0.761387 -0.490105 22 1 0 2.313549 1.134481 -1.523561 23 1 0 3.595161 1.123320 -0.261631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344560 0.000000 3 C 2.425332 2.813936 0.000000 4 C 1.447937 2.425335 1.344559 0.000000 5 H 1.101229 2.141033 3.394676 2.187153 0.000000 6 H 2.187153 3.394675 2.141035 1.101228 2.466222 7 C 3.022335 2.813669 3.423347 3.330305 3.568551 8 H 3.406889 2.744951 3.914352 3.951424 4.011215 9 C 3.330432 3.423304 2.813715 3.022447 4.008545 10 H 3.951536 3.914143 2.745182 3.407175 4.787116 11 H 3.437775 3.914139 1.101777 2.135328 4.313137 12 H 2.135326 1.101777 3.914142 3.437775 2.497929 13 C 2.489280 1.483031 2.546111 2.898371 3.497414 14 H 3.264590 2.134900 3.307327 3.733725 4.192412 15 H 3.156559 2.111892 3.283466 3.635455 4.071598 16 O 3.343314 4.001778 4.001422 3.343055 3.332251 17 C 3.004983 3.228226 4.100855 3.510066 3.067214 18 O 3.475054 3.636807 5.073865 4.303122 3.207510 19 C 3.510444 4.101085 3.227994 3.005049 3.875205 20 O 4.303680 5.074171 3.636561 3.475306 4.611585 21 C 2.898353 2.546108 1.483030 2.489271 3.998227 22 H 3.733934 3.307532 2.134910 3.264711 4.813597 23 H 3.635177 3.283245 2.111874 3.156386 4.702670 6 7 8 9 10 6 H 0.000000 7 C 4.008295 0.000000 8 H 4.786876 1.089994 0.000000 9 C 3.568670 1.351236 2.219654 0.000000 10 H 4.011624 2.219649 2.766922 1.089994 0.000000 11 H 2.497936 4.140150 4.721877 3.219770 2.902591 12 H 4.313130 3.219754 2.902242 4.140132 4.721623 13 C 3.998246 3.088706 2.804507 3.405291 3.474905 14 H 4.813344 2.796588 2.177671 3.299009 3.318632 15 H 4.703001 4.177772 3.776128 4.526356 4.524588 16 O 3.331735 2.355767 3.381612 2.355767 3.381614 17 C 3.874555 1.495741 2.265253 2.304163 3.379609 18 O 4.610655 2.505583 2.921943 3.505721 4.566046 19 C 3.067259 2.304163 3.379610 1.495741 2.265258 20 O 3.207889 3.505721 4.566049 2.505585 2.921952 21 C 3.497407 3.405610 3.475466 3.088762 2.804480 22 H 4.192515 3.299819 3.319790 2.796938 2.177787 23 H 4.071447 4.526670 4.525177 4.177901 3.776300 11 12 13 14 15 11 H 0.000000 12 H 5.013115 0.000000 13 C 3.527658 2.193982 0.000000 14 H 4.193928 2.494377 1.124531 0.000000 15 H 4.202064 2.529048 1.126629 1.798642 0.000000 16 O 4.467216 4.467825 4.771968 4.889447 5.826736 17 C 4.822785 3.444667 4.053368 3.982899 5.074123 18 O 5.880622 3.504474 4.700661 4.614779 5.593802 19 C 3.444201 4.823155 4.459709 4.584352 5.554443 20 O 3.503887 5.881077 5.372763 5.601877 6.425132 21 C 2.193986 3.527663 1.522172 2.171743 2.165232 22 H 2.494267 4.194177 2.171739 2.267738 2.885831 23 H 2.529174 4.201825 2.165237 2.886058 2.246096 16 17 18 19 20 16 O 0.000000 17 C 1.409825 0.000000 18 O 2.243206 1.217494 0.000000 19 C 1.409826 2.273420 3.405516 0.000000 20 O 2.243205 3.405515 4.449353 1.217494 0.000000 21 C 4.771930 4.459883 5.372963 4.053233 4.700398 22 H 4.889704 4.584967 5.602570 3.982924 4.614509 23 H 5.826592 5.554521 6.425191 5.073971 5.593517 21 22 23 21 C 0.000000 22 H 1.124530 0.000000 23 H 1.126631 1.798645 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): 1.2021721 0.7794256 0.6118304 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.1580615645 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000290 0.000000 0.000036 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.811329234831E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.71D-04 Max=4.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.91D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.21D-06 Max=3.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.75D-07 Max=5.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.07D-07 Max=9.20D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.48D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.65D-09 Max=2.77D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001173194 -0.000027731 0.000377035 2 6 0.002998821 -0.000138511 0.001955395 3 6 0.002998811 0.000138588 0.001955813 4 6 0.001173259 0.000027713 0.000377121 5 1 0.000061671 0.000004146 0.000003466 6 1 0.000061688 -0.000004150 0.000003476 7 6 -0.003253625 0.000015332 -0.002673173 8 1 -0.000302516 0.000006518 -0.000263001 9 6 -0.003254030 -0.000015793 -0.002673898 10 1 -0.000302633 -0.000006572 -0.000263160 11 1 0.000398971 -0.000006239 0.000282118 12 1 0.000398961 0.000006239 0.000282040 13 6 0.001667769 -0.000011596 0.000801466 14 1 -0.000035954 0.000019808 0.000124206 15 1 0.000149361 -0.000003685 -0.000111006 16 8 -0.000862593 0.000000027 0.000218217 17 6 -0.001590205 -0.000003990 -0.000859087 18 8 -0.000836559 0.000055587 0.000253837 19 6 -0.001590145 0.000003869 -0.000859378 20 8 -0.000835270 -0.000055649 0.000254370 21 6 0.001667658 0.000012099 0.000801124 22 1 -0.000036029 -0.000019867 0.000124120 23 1 0.000149396 0.000003858 -0.000111102 ------------------------------------------------------------------- Cartesian Forces: Max 0.003254030 RMS 0.001082124 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000112 at pt 68 Maximum DWI gradient std dev = 0.004300788 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 4.91664 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.955949 -0.724384 1.416009 2 6 0 1.652480 -1.407506 0.491206 3 6 0 1.652095 1.407437 0.491821 4 6 0 0.955715 0.723722 1.416300 5 1 0 0.334715 -1.233524 2.169360 6 1 0 0.334257 1.232358 2.169806 7 6 0 -0.447556 -0.675466 -1.283012 8 1 0 0.157800 -1.383064 -1.849583 9 6 0 -0.447541 0.675491 -1.282992 10 1 0 0.157850 1.383085 -1.849530 11 1 0 1.613668 2.507534 0.444858 12 1 0 1.614399 -2.507597 0.443809 13 6 0 2.559988 -0.760772 -0.487187 14 1 0 2.311423 -1.132611 -1.519106 15 1 0 3.603725 -1.123249 -0.267622 16 8 0 -2.101846 0.000009 0.252252 17 6 0 -1.485232 -1.136679 -0.309245 18 8 0 -1.881735 -2.224553 0.066935 19 6 0 -1.485231 1.136700 -0.309239 20 8 0 -1.881766 2.224570 0.066917 21 6 0 2.559928 0.761375 -0.486714 22 1 0 2.311649 1.133831 -1.518477 23 1 0 3.603570 1.123803 -0.266601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344274 0.000000 3 C 2.425572 2.814943 0.000000 4 C 1.448106 2.425575 1.344274 0.000000 5 H 1.101223 2.140788 3.394746 2.187133 0.000000 6 H 2.187133 3.394745 2.140790 1.101223 2.465882 7 C 3.042521 2.844976 3.449210 3.348609 3.583608 8 H 3.425637 2.777401 3.937255 3.967518 4.025613 9 C 3.348737 3.449166 2.845027 3.042636 4.021815 10 H 3.967636 3.937051 2.777641 3.425930 4.798896 11 H 3.438171 3.915507 1.101770 2.135085 4.313368 12 H 2.135083 1.101770 3.915510 3.438172 2.497675 13 C 2.489261 1.482933 2.546341 2.898392 3.497510 14 H 3.258659 2.133337 3.306112 3.728340 4.185969 15 H 3.162978 2.112813 3.284811 3.641271 4.078906 16 O 3.350997 4.016611 4.016257 3.350738 3.336725 17 C 3.017591 3.249509 4.117895 3.520912 3.076535 18 O 3.481804 3.652157 5.085256 4.308623 3.211694 19 C 3.521289 4.118123 3.249279 3.017658 3.882476 20 O 4.309177 5.085558 3.651908 3.482052 4.614268 21 C 2.898376 2.546338 1.482932 2.489253 3.998240 22 H 3.728551 3.306316 2.133347 3.258782 4.807575 23 H 3.640998 3.284593 2.112796 3.162808 4.709173 6 7 8 9 10 6 H 0.000000 7 C 4.021563 0.000000 8 H 4.798651 1.090025 0.000000 9 C 3.583730 1.350957 2.219259 0.000000 10 H 4.026028 2.219255 2.766149 1.090024 0.000000 11 H 2.497681 4.167213 4.745604 3.254294 2.940750 12 H 4.313362 3.254271 2.940392 4.167193 4.745351 13 C 3.998257 3.112224 2.830879 3.426571 3.496050 14 H 4.807320 2.806544 2.193179 3.307093 3.328030 15 H 4.709497 4.200525 3.800593 4.547439 4.545130 16 O 3.336209 2.355838 3.381804 2.355838 3.381806 17 C 3.881826 1.495898 2.265590 2.304115 3.379558 18 O 4.613341 2.505773 2.922473 3.505634 4.565939 19 C 3.076581 2.304115 3.379559 1.495898 2.265595 20 O 3.212069 3.505635 4.565942 2.505774 2.922482 21 C 3.497504 3.426889 3.496605 3.112283 2.830861 22 H 4.186074 3.307902 3.329183 2.806895 2.193302 23 H 4.078758 4.547756 4.545717 4.200658 3.800773 11 12 13 14 15 11 H 0.000000 12 H 5.015132 0.000000 13 C 3.527896 2.193694 0.000000 14 H 4.194600 2.495890 1.124680 0.000000 15 H 4.201255 2.525861 1.126493 1.798984 0.000000 16 O 4.486627 4.487233 4.781030 4.888504 5.838281 17 C 4.842741 3.471920 4.066544 3.984767 5.089146 18 O 5.895194 3.527762 4.709418 4.614157 5.604916 19 C 3.471459 4.843108 4.471674 4.585644 5.568356 20 O 3.527176 5.895646 5.380379 5.600801 6.435094 21 C 2.193697 3.527900 1.522147 2.171352 2.165484 22 H 2.495781 4.194845 2.171348 2.266442 2.885916 23 H 2.525984 4.201018 2.165489 2.886141 2.247052 16 17 18 19 20 16 O 0.000000 17 C 1.409805 0.000000 18 O 2.243093 1.217455 0.000000 19 C 1.409806 2.273379 3.405399 0.000000 20 O 2.243091 3.405398 4.449123 1.217455 0.000000 21 C 4.780992 4.471849 5.380582 4.066409 4.709151 22 H 4.888760 4.586259 5.601495 3.984792 4.613883 23 H 5.838141 5.568438 6.435162 5.088996 5.604626 21 22 23 21 C 0.000000 22 H 1.124678 0.000000 23 H 1.126495 1.798986 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): 1.1995773 0.7738798 0.6090440 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.5964568601 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000287 0.000000 0.000038 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.818207694281E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=4.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.19D-06 Max=3.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.66D-07 Max=5.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=1.05D-07 Max=9.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.46D-08 Max=1.21D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.72D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001237578 -0.000020863 0.000457816 2 6 0.002770676 -0.000108741 0.001793997 3 6 0.002770705 0.000108812 0.001794409 4 6 0.001237661 0.000020839 0.000457926 5 1 0.000075119 0.000003531 0.000016639 6 1 0.000075138 -0.000003536 0.000016655 7 6 -0.003079013 0.000010481 -0.002500674 8 1 -0.000296487 0.000006538 -0.000255317 9 6 -0.003079389 -0.000010894 -0.002501326 10 1 -0.000296595 -0.000006587 -0.000255455 11 1 0.000359204 -0.000007414 0.000253206 12 1 0.000359190 0.000007412 0.000253131 13 6 0.001577808 -0.000010823 0.000762832 14 1 -0.000024132 0.000017640 0.000116736 15 1 0.000139225 -0.000003487 -0.000094864 16 8 -0.000844211 0.000000024 0.000154388 17 6 -0.001505338 -0.000004310 -0.000814055 18 8 -0.000832904 0.000056495 0.000186787 19 6 -0.001505298 0.000004198 -0.000814329 20 8 -0.000831727 -0.000056550 0.000187226 21 6 0.001577730 0.000011285 0.000762557 22 1 -0.000024197 -0.000017689 0.000116664 23 1 0.000139258 0.000003638 -0.000094946 ------------------------------------------------------------------- Cartesian Forces: Max 0.003079389 RMS 0.001019812 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000086 at pt 69 Maximum DWI gradient std dev = 0.004037821 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 5.17543 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.961672 -0.724452 1.418320 2 6 0 1.664653 -1.407921 0.499031 3 6 0 1.664268 1.407852 0.499648 4 6 0 0.961438 0.723789 1.418611 5 1 0 0.339061 -1.233367 2.170673 6 1 0 0.338604 1.232201 2.171120 7 6 0 -0.461179 -0.675344 -1.294143 8 1 0 0.142320 -1.382693 -1.863060 9 6 0 -0.461165 0.675368 -1.294126 10 1 0 0.142365 1.382712 -1.863014 11 1 0 1.632143 2.508346 0.457761 12 1 0 1.632874 -2.508409 0.456708 13 6 0 2.566938 -0.760760 -0.483768 14 1 0 2.310001 -1.132007 -1.514001 15 1 0 3.612007 -1.123705 -0.272116 16 8 0 -2.104745 0.000009 0.252740 17 6 0 -1.491902 -1.136662 -0.312849 18 8 0 -1.884598 -2.224429 0.067492 19 6 0 -1.491901 1.136682 -0.312844 20 8 0 -1.884626 2.224446 0.067475 21 6 0 2.566878 0.761365 -0.483295 22 1 0 2.310224 1.133226 -1.513376 23 1 0 3.611854 1.124266 -0.271099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344026 0.000000 3 C 2.425761 2.815773 0.000000 4 C 1.448241 2.425763 1.344025 0.000000 5 H 1.101215 2.140573 3.394781 2.187101 0.000000 6 H 2.187101 3.394780 2.140574 1.101215 2.465568 7 C 3.063392 2.875988 3.474898 3.367558 3.599545 8 H 3.445587 2.810268 3.960537 3.984668 4.041287 9 C 3.367688 3.474854 2.876043 3.063509 4.035897 10 H 3.984791 3.960336 2.810515 3.445886 4.811777 11 H 3.438486 3.916620 1.101760 2.134882 4.313531 12 H 2.134881 1.101760 3.916622 3.438487 2.497471 13 C 2.489203 1.482845 2.546526 2.898372 3.497549 14 H 3.253090 2.131877 3.304941 3.723280 4.179916 15 H 3.168794 2.113678 3.286044 3.646547 4.085514 16 O 3.359514 4.031289 4.030936 3.359255 3.342435 17 C 3.030987 3.270561 4.134744 3.532437 3.087014 18 O 3.489401 3.667437 5.096535 4.314793 3.217178 19 C 3.532812 4.134970 3.270333 3.031054 3.890682 20 O 4.315343 5.096834 3.667185 3.489645 4.617867 21 C 2.898358 2.546523 1.482844 2.489196 3.998209 22 H 3.723493 3.305144 2.131888 3.253215 4.801923 23 H 3.646280 3.285828 2.113661 3.168628 4.715067 6 7 8 9 10 6 H 0.000000 7 C 4.035645 0.000000 8 H 4.811528 1.090055 0.000000 9 C 3.599670 1.350712 2.218894 0.000000 10 H 4.041708 2.218891 2.765405 1.090054 0.000000 11 H 2.497477 4.193692 4.769273 3.287987 2.978673 12 H 4.313526 3.287958 2.978307 4.193669 4.769021 13 C 3.998224 3.135840 2.857974 3.447978 3.517861 14 H 4.801666 2.817147 2.209870 3.315767 3.338304 15 H 4.715386 4.223317 3.825820 4.568577 4.566344 16 O 3.341920 2.355899 3.381978 2.355899 3.381980 17 C 3.890033 1.496042 2.265914 2.304078 3.379510 18 O 4.616943 2.505960 2.923003 3.505565 4.565841 19 C 3.087061 2.304078 3.379511 1.496042 2.265918 20 O 3.217549 3.505565 4.565843 2.505961 2.923012 21 C 3.497544 3.448294 3.518410 3.135902 2.857964 22 H 4.180023 3.316574 3.339451 2.817499 2.210001 23 H 4.085370 4.568896 4.566929 4.223455 3.826009 11 12 13 14 15 11 H 0.000000 12 H 5.016756 0.000000 13 C 3.528083 2.193456 0.000000 14 H 4.195177 2.497334 1.124820 0.000000 15 H 4.200521 2.523006 1.126364 1.799323 0.000000 16 O 4.505344 4.505947 4.790181 4.888028 5.849740 17 C 4.862055 3.498304 4.079791 3.987136 5.104088 18 O 5.909225 3.550316 4.718304 4.614019 5.616013 19 C 3.497848 4.862419 4.483712 4.587394 5.582193 20 O 3.549730 5.909673 5.388111 5.600155 6.445030 21 C 2.193459 3.528087 1.522125 2.170990 2.165728 22 H 2.497225 4.195419 2.170985 2.265233 2.886018 23 H 2.523127 4.200285 2.165733 2.886242 2.247971 16 17 18 19 20 16 O 0.000000 17 C 1.409783 0.000000 18 O 2.242967 1.217418 0.000000 19 C 1.409783 2.273344 3.405280 0.000000 20 O 2.242966 3.405279 4.448875 1.217418 0.000000 21 C 4.790143 4.483888 5.388318 4.079657 4.718033 22 H 4.888282 4.588008 5.600850 3.987160 4.613742 23 H 5.849604 5.582281 6.445106 5.103940 5.615720 21 22 23 21 C 0.000000 22 H 1.124819 0.000000 23 H 1.126366 1.799325 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): 1.1969565 0.7682946 0.6062319 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.0299262004 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000285 0.000000 0.000041 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.824692720507E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=4.30D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.97D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.97D-05 Max=2.68D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.16D-06 Max=3.69D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.57D-07 Max=4.95D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=1.03D-07 Max=8.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.44D-08 Max=1.20D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.52D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001290785 -0.000015157 0.000533397 2 6 0.002565975 -0.000084977 0.001651649 3 6 0.002566031 0.000085040 0.001652046 4 6 0.001290877 0.000015123 0.000533523 5 1 0.000086808 0.000002994 0.000028793 6 1 0.000086828 -0.000003001 0.000028812 7 6 -0.002921035 0.000006677 -0.002348425 8 1 -0.000289652 0.000006547 -0.000246552 9 6 -0.002921376 -0.000007043 -0.002349003 10 1 -0.000289749 -0.000006592 -0.000246671 11 1 0.000324028 -0.000007766 0.000227548 12 1 0.000324012 0.000007762 0.000227478 13 6 0.001489368 -0.000009988 0.000724568 14 1 -0.000014522 0.000015657 0.000109517 15 1 0.000129884 -0.000003229 -0.000081206 16 8 -0.000819448 0.000000024 0.000104617 17 6 -0.001428360 -0.000004246 -0.000775759 18 8 -0.000823922 0.000055371 0.000124393 19 6 -0.001428332 0.000004147 -0.000776013 20 8 -0.000822862 -0.000055418 0.000124750 21 6 0.001489321 0.000010410 0.000724353 22 1 -0.000014575 -0.000015698 0.000109457 23 1 0.000129916 0.000003361 -0.000081274 ------------------------------------------------------------------- Cartesian Forces: Max 0.002921376 RMS 0.000964443 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.003773782 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 5.43423 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967963 -0.724505 1.421096 2 6 0 1.676574 -1.408259 0.506670 3 6 0 1.676190 1.408190 0.507289 4 6 0 0.967730 0.723843 1.421388 5 1 0 0.344303 -1.233223 2.172699 6 1 0 0.343847 1.232056 2.173147 7 6 0 -0.474852 -0.675237 -1.305211 8 1 0 0.126381 -1.382344 -1.876874 9 6 0 -0.474840 0.675259 -1.305196 10 1 0 0.126421 1.382362 -1.876836 11 1 0 1.649779 2.508992 0.470045 12 1 0 1.650510 -2.509054 0.468987 13 6 0 2.573871 -0.760749 -0.480338 14 1 0 2.309010 -1.131448 -1.508905 15 1 0 3.620144 -1.124137 -0.276176 16 8 0 -2.107711 0.000009 0.253097 17 6 0 -1.498602 -1.136646 -0.316485 18 8 0 -1.887584 -2.224301 0.067863 19 6 0 -1.498601 1.136666 -0.316481 20 8 0 -1.887608 2.224318 0.067847 21 6 0 2.573811 0.761356 -0.479867 22 1 0 2.309230 1.132665 -1.508284 23 1 0 3.619993 1.124706 -0.275161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343809 0.000000 3 C 2.425905 2.816450 0.000000 4 C 1.448348 2.425908 1.343809 0.000000 5 H 1.101205 2.140382 3.394786 2.187061 0.000000 6 H 2.187061 3.394786 2.140384 1.101205 2.465279 7 C 3.084946 2.906694 3.500401 3.387154 3.616382 8 H 3.466644 2.843423 3.984121 4.002802 4.058173 9 C 3.387284 3.500356 2.906754 3.085066 4.050809 10 H 4.002928 3.983923 2.843677 3.466948 4.825711 11 H 3.438731 3.917514 1.101748 2.134713 4.313638 12 H 2.134712 1.101748 3.917516 3.438732 2.497310 13 C 2.489117 1.482767 2.546672 2.898321 3.497544 14 H 3.247909 2.130526 3.303825 3.718568 4.174283 15 H 3.174035 2.114483 3.287165 3.651308 4.091457 16 O 3.368815 4.045780 4.045429 3.368557 3.349344 17 C 3.045159 3.291368 4.151397 3.544632 3.098655 18 O 3.497824 3.682621 5.107697 4.321620 3.223956 19 C 3.545006 4.151621 3.291142 3.045226 3.899831 20 O 4.322167 5.107992 3.682367 3.498064 4.622382 21 C 2.898308 2.546669 1.482766 2.489111 3.998145 22 H 3.718783 3.304027 2.130537 3.248036 4.796666 23 H 3.651045 3.286952 2.114466 3.173873 4.720381 6 7 8 9 10 6 H 0.000000 7 C 4.050557 0.000000 8 H 4.825459 1.090083 0.000000 9 C 3.616510 1.350497 2.218562 0.000000 10 H 4.058599 2.218558 2.764706 1.090083 0.000000 11 H 2.497314 4.219586 4.792835 3.320852 3.016250 12 H 4.313633 3.320817 3.015876 4.219561 4.792583 13 C 3.998158 3.159500 2.885637 3.469460 3.540218 14 H 4.796407 2.828340 2.227603 3.324982 3.349374 15 H 4.720694 4.246106 3.851660 4.589728 4.588110 16 O 3.348832 2.355951 3.382136 2.355952 3.382138 17 C 3.899184 1.496175 2.266220 2.304049 3.379467 18 O 4.621462 2.506140 2.923516 3.505508 4.565751 19 C 3.098704 2.304049 3.379468 1.496175 2.266223 20 O 3.224324 3.505508 4.565753 2.506141 2.923524 21 C 3.497539 3.469775 3.540761 3.159565 2.885635 22 H 4.174391 3.325788 3.350517 2.828694 2.227742 23 H 4.091316 4.590050 4.588694 4.246249 3.851856 11 12 13 14 15 11 H 0.000000 12 H 5.018046 0.000000 13 C 3.528226 2.193259 0.000000 14 H 4.195668 2.498696 1.124952 0.000000 15 H 4.199858 2.520461 1.126242 1.799652 0.000000 16 O 4.523361 4.523962 4.799363 4.887972 5.861071 17 C 4.880738 3.523830 4.093065 3.989962 5.118920 18 O 5.922731 3.572127 4.727270 4.614317 5.627059 19 C 3.523379 4.881099 4.495782 4.589565 5.595927 20 O 3.571541 5.923175 5.395917 5.599902 6.454908 21 C 2.193262 3.528228 1.522106 2.170656 2.165961 22 H 2.498587 4.195907 2.170651 2.264113 2.886129 23 H 2.520580 4.199623 2.165966 2.886352 2.248843 16 17 18 19 20 16 O 0.000000 17 C 1.409759 0.000000 18 O 2.242838 1.217383 0.000000 19 C 1.409760 2.273312 3.405161 0.000000 20 O 2.242836 3.405160 4.448619 1.217383 0.000000 21 C 4.799326 4.495960 5.396128 4.092931 4.726997 22 H 4.888225 4.590179 5.600599 3.989986 4.614037 23 H 5.860938 5.596020 6.454991 5.118775 5.626764 21 22 23 21 C 0.000000 22 H 1.124951 0.000000 23 H 1.126244 1.799654 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): 1.1943040 0.7626852 0.6034016 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.4594804004 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000282 0.000000 0.000045 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.830826958669E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.69D-04 Max=4.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=7.99D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.66D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.14D-06 Max=3.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.48D-07 Max=4.81D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.02D-07 Max=8.83D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.42D-08 Max=1.19D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=2.62D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001333709 -0.000010461 0.000602532 2 6 0.002381322 -0.000066087 0.001525198 3 6 0.002381394 0.000066140 0.001525574 4 6 0.001333802 0.000010418 0.000602664 5 1 0.000096907 0.000002534 0.000039830 6 1 0.000096926 -0.000002542 0.000039851 7 6 -0.002776428 0.000003721 -0.002212092 8 1 -0.000282108 0.000006542 -0.000237047 9 6 -0.002776729 -0.000004043 -0.002212594 10 1 -0.000282195 -0.000006582 -0.000237147 11 1 0.000292800 -0.000007558 0.000204697 12 1 0.000292783 0.000007554 0.000204632 13 6 0.001403218 -0.000009141 0.000686943 14 1 -0.000006732 0.000013841 0.000102586 15 1 0.000121242 -0.000002925 -0.000069605 16 8 -0.000790078 0.000000022 0.000065638 17 6 -0.001357819 -0.000003951 -0.000742482 18 8 -0.000811433 0.000052945 0.000066797 19 6 -0.001357801 0.000003866 -0.000742710 20 8 -0.000810487 -0.000052981 0.000067080 21 6 0.001403205 0.000009523 0.000686783 22 1 -0.000006773 -0.000013873 0.000102534 23 1 0.000121274 0.000003039 -0.000069659 ------------------------------------------------------------------- Cartesian Forces: Max 0.002776729 RMS 0.000914743 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000051 at pt 69 Maximum DWI gradient std dev = 0.003525459 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 5.69303 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.974800 -0.724547 1.424341 2 6 0 1.688239 -1.408532 0.514128 3 6 0 1.687855 1.408463 0.514749 4 6 0 0.974568 0.723884 1.424634 5 1 0 0.350417 -1.233091 2.175444 6 1 0 0.349962 1.231924 2.175893 7 6 0 -0.488562 -0.675144 -1.316213 8 1 0 0.110062 -1.382023 -1.890937 9 6 0 -0.488552 0.675164 -1.316201 10 1 0 0.110097 1.382039 -1.890905 11 1 0 1.666594 2.509497 0.481718 12 1 0 1.667324 -2.509559 0.480656 13 6 0 2.580756 -0.760740 -0.476915 14 1 0 2.308405 -1.130934 -1.503841 15 1 0 3.628121 -1.124542 -0.279838 16 8 0 -2.110719 0.000009 0.253341 17 6 0 -1.505326 -1.136631 -0.320159 18 8 0 -1.890677 -2.224173 0.068042 19 6 0 -1.505325 1.136650 -0.320156 20 8 0 -1.890698 2.224191 0.068028 21 6 0 2.580696 0.761349 -0.476445 22 1 0 2.308624 1.132150 -1.503223 23 1 0 3.627973 1.125118 -0.278826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343621 0.000000 3 C 2.426012 2.816994 0.000000 4 C 1.448432 2.426014 1.343620 0.000000 5 H 1.101193 2.140214 3.394769 2.187015 0.000000 6 H 2.187015 3.394768 2.140216 1.101193 2.465015 7 C 3.107170 2.937086 3.525709 3.407384 3.634124 8 H 3.488712 2.876749 4.007937 4.021843 4.076200 9 C 3.407515 3.525664 2.937150 3.107292 4.066557 10 H 4.021974 4.007743 2.877010 3.489022 4.840646 11 H 3.438918 3.918222 1.101735 2.134573 4.313698 12 H 2.134572 1.101734 3.918224 3.438919 2.497182 13 C 2.489012 1.482696 2.546784 2.898248 3.497505 14 H 3.243131 2.129288 3.302775 3.714221 4.169087 15 H 3.178732 2.115225 3.288178 3.655578 4.096772 16 O 3.378853 4.060059 4.059709 3.378597 3.357410 17 C 3.060085 3.311922 4.167851 3.557484 3.111450 18 O 3.507048 3.697689 5.118738 4.329089 3.232010 19 C 3.557857 4.168073 3.311698 3.060153 3.909919 20 O 4.329633 5.119030 3.697433 3.507285 4.627807 21 C 2.898236 2.546781 1.482696 2.489006 3.998056 22 H 3.714437 3.302976 2.129299 3.243260 4.791819 23 H 3.655320 3.287966 2.115208 3.178572 4.725141 6 7 8 9 10 6 H 0.000000 7 C 4.066305 0.000000 8 H 4.840390 1.090109 0.000000 9 C 3.634255 1.350308 2.218260 0.000000 10 H 4.076630 2.218257 2.764062 1.090109 0.000000 11 H 2.497187 4.244901 4.816244 3.352900 3.053388 12 H 4.313695 3.352859 3.053007 4.244874 4.815993 13 C 3.998067 3.183153 2.913722 3.490969 3.563007 14 H 4.791559 2.840066 2.246241 3.334691 3.361162 15 H 4.725450 4.268854 3.877973 4.610855 4.610312 16 O 3.356899 2.355997 3.382279 2.355998 3.382281 17 C 3.909274 1.496297 2.266504 2.304025 3.379428 18 O 4.626890 2.506308 2.924000 3.505459 4.565670 19 C 3.111500 2.304025 3.379429 1.496296 2.266507 20 O 3.232375 3.505459 4.565672 2.506309 2.924007 21 C 3.497501 3.491284 3.563546 3.183221 2.913728 22 H 4.169197 3.335496 3.362300 2.840423 2.246388 23 H 4.096633 4.611179 4.610895 4.269002 3.878177 11 12 13 14 15 11 H 0.000000 12 H 5.019056 0.000000 13 C 3.528330 2.193096 0.000000 14 H 4.196081 2.499964 1.125075 0.000000 15 H 4.199261 2.518204 1.126129 1.799965 0.000000 16 O 4.540680 4.541278 4.808529 4.888290 5.872238 17 C 4.898809 3.548513 4.106329 3.993205 5.133620 18 O 5.935734 3.593197 4.736278 4.615006 5.638027 19 C 3.548067 4.899167 4.507851 4.592122 5.609535 20 O 3.592612 5.936174 5.403765 5.600009 6.464703 21 C 2.193098 3.528332 1.522088 2.170350 2.166180 22 H 2.499855 4.196319 2.170345 2.263084 2.886244 23 H 2.518321 4.199027 2.166186 2.886466 2.249660 16 17 18 19 20 16 O 0.000000 17 C 1.409735 0.000000 18 O 2.242708 1.217351 0.000000 19 C 1.409736 2.273281 3.405045 0.000000 20 O 2.242707 3.405044 4.448364 1.217351 0.000000 21 C 4.808492 4.508029 5.403979 4.106196 4.736002 22 H 4.888543 4.592736 5.600706 3.993228 4.614724 23 H 5.872108 5.609632 6.464794 5.133477 5.637729 21 22 23 21 C 0.000000 22 H 1.125074 0.000000 23 H 1.126131 1.799967 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): 1.1916173 0.7570656 0.6005592 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.8861096777 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000280 0.000000 0.000050 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.836645398121E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.69D-04 Max=4.36D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=8.01D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.12D-06 Max=3.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.40D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.00D-07 Max=8.72D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.40D-08 Max=1.17D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=2.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001367168 -0.000006666 0.000664320 2 6 0.002214089 -0.000051140 0.001412207 3 6 0.002214168 0.000051181 0.001412557 4 6 0.001367257 0.000006612 0.000664451 5 1 0.000105541 0.000002146 0.000049700 6 1 0.000105559 -0.000002155 0.000049721 7 6 -0.002642623 0.000001434 -0.002088281 8 1 -0.000273961 0.000006511 -0.000227084 9 6 -0.002642883 -0.000001713 -0.002088711 10 1 -0.000274036 -0.000006547 -0.000227168 11 1 0.000265008 -0.000006993 0.000184307 12 1 0.000264991 0.000006989 0.000184247 13 6 0.001319947 -0.000008320 0.000650156 14 1 -0.000000460 0.000012182 0.000095973 15 1 0.000113224 -0.000002589 -0.000059740 16 8 -0.000757703 0.000000023 0.000034862 17 6 -0.001292627 -0.000003490 -0.000712915 18 8 -0.000796807 0.000049717 0.000014049 19 6 -0.001292611 0.000003418 -0.000713116 20 8 -0.000795974 -0.000049744 0.000014272 21 6 0.001319969 0.000008662 0.000650044 22 1 -0.000000489 -0.000012206 0.000095929 23 1 0.000113256 0.000002687 -0.000059780 ------------------------------------------------------------------- Cartesian Forces: Max 0.002642883 RMS 0.000869710 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 69 Maximum DWI gradient std dev = 0.003304903 at pt 71 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 5.95183 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982156 -0.724580 1.428051 2 6 0 1.699647 -1.408749 0.521412 3 6 0 1.699263 1.408680 0.522034 4 6 0 0.981924 0.723916 1.428344 5 1 0 0.357370 -1.232971 2.178902 6 1 0 0.356916 1.231803 2.179352 7 6 0 -0.502293 -0.675061 -1.327145 8 1 0 0.093438 -1.381731 -1.905168 9 6 0 -0.502284 0.675080 -1.327135 10 1 0 0.093469 1.381746 -1.905141 11 1 0 1.682613 2.509885 0.492795 12 1 0 1.683342 -2.509947 0.491730 13 6 0 2.587567 -0.760731 -0.473512 14 1 0 2.308146 -1.130465 -1.498826 15 1 0 3.635927 -1.124917 -0.283139 16 8 0 -2.113749 0.000009 0.253489 17 6 0 -1.512068 -1.136617 -0.323872 18 8 0 -1.893868 -2.224050 0.068029 19 6 0 -1.512066 1.136635 -0.323870 20 8 0 -1.893886 2.224067 0.068015 21 6 0 2.587507 0.761342 -0.473042 22 1 0 2.308363 1.131681 -1.498211 23 1 0 3.635781 1.125498 -0.282129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343456 0.000000 3 C 2.426088 2.817428 0.000000 4 C 1.448496 2.426090 1.343456 0.000000 5 H 1.101180 2.140066 3.394732 2.186964 0.000000 6 H 2.186964 3.394732 2.140067 1.101180 2.464774 7 C 3.130039 2.967154 3.550815 3.428230 3.652759 8 H 3.511697 2.910142 4.031920 4.041715 4.095292 9 C 3.428360 3.550770 2.967221 3.130163 4.083131 10 H 4.041849 4.031728 2.910409 3.512010 4.856521 11 H 3.439056 3.918775 1.101720 2.134456 4.313722 12 H 2.134455 1.101720 3.918777 3.439057 2.497083 13 C 2.488894 1.482633 2.546868 2.898159 3.497441 14 H 3.238765 2.128162 3.301798 3.710245 4.164339 15 H 3.182914 2.115903 3.289085 3.659384 4.101495 16 O 3.389580 4.074110 4.073762 3.389324 3.366583 17 C 3.075737 3.332217 4.184105 3.570972 3.125373 18 O 3.517042 3.712631 5.129663 4.337182 3.241311 19 C 3.571343 4.184326 3.331996 3.075805 3.920930 20 O 4.337722 5.129951 3.712373 3.517276 4.634124 21 C 2.898149 2.546866 1.482633 2.488889 3.997950 22 H 3.710463 3.301999 2.128173 3.238895 4.787391 23 H 3.659130 3.288875 2.115885 3.182757 4.729379 6 7 8 9 10 6 H 0.000000 7 C 4.082878 0.000000 8 H 4.856263 1.090133 0.000000 9 C 3.652892 1.350141 2.217990 0.000000 10 H 4.095726 2.217987 2.763477 1.090132 0.000000 11 H 2.497087 4.269646 4.839461 3.384144 3.090013 12 H 4.313719 3.384098 3.089626 4.269617 4.839211 13 C 3.997960 3.206753 2.942102 3.512464 3.586126 14 H 4.787129 2.852269 2.265652 3.344845 3.373587 15 H 4.729684 4.291525 3.904634 4.631922 4.632846 16 O 3.366074 2.356038 3.382408 2.356038 3.382409 17 C 3.920286 1.496407 2.266765 2.304007 3.379395 18 O 4.633210 2.506463 2.924447 3.505416 4.565596 19 C 3.125424 2.304006 3.379396 1.496407 2.266768 20 O 3.241673 3.505417 4.565598 2.506464 2.924453 21 C 3.497437 3.512778 3.586660 3.206825 2.942115 22 H 4.164450 3.345650 3.374722 2.852628 2.265807 23 H 4.101359 4.632249 4.633428 4.291678 3.904845 11 12 13 14 15 11 H 0.000000 12 H 5.019833 0.000000 13 C 3.528402 2.192960 0.000000 14 H 4.196427 2.501132 1.125188 0.000000 15 H 4.198726 2.516212 1.126025 1.800258 0.000000 16 O 4.557315 4.557910 4.817638 4.888940 5.883214 17 C 4.916290 3.572378 4.119550 3.996822 5.148169 18 O 5.948259 3.613543 4.745296 4.616046 5.648898 19 C 3.571937 4.916646 4.519888 4.595028 5.622999 20 O 3.612959 5.948697 5.411626 5.600442 6.474399 21 C 2.192962 3.528403 1.522072 2.170071 2.166384 22 H 2.501023 4.196662 2.170066 2.262146 2.886358 23 H 2.516327 4.198493 2.166389 2.886579 2.250415 16 17 18 19 20 16 O 0.000000 17 C 1.409711 0.000000 18 O 2.242583 1.217320 0.000000 19 C 1.409712 2.273252 3.404932 0.000000 20 O 2.242583 3.404932 4.448117 1.217320 0.000000 21 C 4.817602 4.520068 5.411843 4.119417 4.745018 22 H 4.889194 4.595644 5.601142 3.996847 4.615763 23 H 5.883087 5.623100 6.474497 5.148029 5.648599 21 22 23 21 C 0.000000 22 H 1.125187 0.000000 23 H 1.126027 1.800259 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): 1.1888964 0.7514476 0.5977099 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.3107622309 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000279 0.000000 0.000055 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.842176983454E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.68D-04 Max=4.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.55D-05 Max=8.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.60D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.10D-06 Max=3.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.33D-07 Max=4.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.86D-08 Max=8.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.38D-08 Max=1.16D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.47D-09 Max=2.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001391910 -0.000003669 0.000718192 2 6 0.002062207 -0.000039359 0.001310818 3 6 0.002062281 0.000039389 0.001311133 4 6 0.001391992 0.000003606 0.000718321 5 1 0.000112830 0.000001826 0.000058370 6 1 0.000112844 -0.000001838 0.000058389 7 6 -0.002517646 -0.000000315 -0.001974433 8 1 -0.000265339 0.000006452 -0.000216886 9 6 -0.002517856 0.000000075 -0.001974782 10 1 -0.000265402 -0.000006483 -0.000216953 11 1 0.000240249 -0.000006227 0.000166110 12 1 0.000240236 0.000006223 0.000166057 13 6 0.001239987 -0.000007549 0.000614348 14 1 0.000004525 0.000010674 0.000089706 15 1 0.000105768 -0.000002235 -0.000051366 16 8 -0.000723711 0.000000025 0.000010273 17 6 -0.001231951 -0.000002937 -0.000686051 18 8 -0.000781039 0.000046058 -0.000033877 19 6 -0.001231931 0.000002878 -0.000686220 20 8 -0.000780312 -0.000046074 -0.000033707 21 6 0.001240045 0.000007850 0.000614282 22 1 0.000004510 -0.000010690 0.000089667 23 1 0.000105803 0.000002320 -0.000051391 ------------------------------------------------------------------- Cartesian Forces: Max 0.002517856 RMS 0.000828546 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 69 Maximum DWI gradient std dev = 0.003119271 at pt 71 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 6.21063 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990003 -0.724604 1.432213 2 6 0 1.710803 -1.408919 0.528527 3 6 0 1.710420 1.408850 0.529151 4 6 0 0.989771 0.723940 1.432508 5 1 0 0.365125 -1.232861 2.183057 6 1 0 0.364673 1.231692 2.183509 7 6 0 -0.516029 -0.674988 -1.338001 8 1 0 0.076575 -1.381470 -1.919497 9 6 0 -0.516020 0.675005 -1.337992 10 1 0 0.076603 1.381483 -1.919475 11 1 0 1.697871 2.510180 0.503298 12 1 0 1.698600 -2.510242 0.502229 13 6 0 2.594285 -0.760723 -0.470140 14 1 0 2.308192 -1.130041 -1.493875 15 1 0 3.643556 -1.125260 -0.286117 16 8 0 -2.116786 0.000009 0.253552 17 6 0 -1.518819 -1.136603 -0.327625 18 8 0 -1.897149 -2.223932 0.067822 19 6 0 -1.518818 1.136621 -0.327624 20 8 0 -1.897164 2.223950 0.067809 21 6 0 2.594226 0.761335 -0.469670 22 1 0 2.308409 1.131257 -1.493263 23 1 0 3.643412 1.125846 -0.285107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343313 0.000000 3 C 2.426139 2.817769 0.000000 4 C 1.448544 2.426140 1.343313 0.000000 5 H 1.101165 2.139934 3.394681 2.186911 0.000000 6 H 2.186911 3.394681 2.139935 1.101165 2.464554 7 C 3.153519 2.996892 3.575711 3.449660 3.672261 8 H 3.535504 2.943514 4.056009 4.062341 4.115373 9 C 3.449790 3.575665 2.996963 3.153645 4.100508 10 H 4.062477 4.055819 2.943786 3.535821 4.873275 11 H 3.439155 3.919201 1.101704 2.134358 4.313717 12 H 2.134357 1.101704 3.919202 3.439155 2.497006 13 C 2.488769 1.482577 2.546929 2.898061 3.497359 14 H 3.234810 2.127147 3.300899 3.706642 4.160037 15 H 3.186617 2.116516 3.289892 3.662756 4.105667 16 O 3.400948 4.087925 4.087578 3.400693 3.376810 17 C 3.092081 3.352255 4.200164 3.585068 3.140388 18 O 3.527775 3.727441 5.140475 4.345875 3.251819 19 C 3.585439 4.200383 3.352036 3.092150 3.932837 20 O 4.346413 5.140761 3.727181 3.528006 4.641311 21 C 2.898052 2.546927 1.482576 2.488765 3.997833 22 H 3.706862 3.301100 2.127159 3.234941 4.783381 23 H 3.662504 3.289683 2.116499 3.186462 4.733128 6 7 8 9 10 6 H 0.000000 7 C 4.100255 0.000000 8 H 4.873015 1.090154 0.000000 9 C 3.672396 1.349993 2.217748 0.000000 10 H 4.115811 2.217746 2.762953 1.090154 0.000000 11 H 2.497009 4.293836 4.862455 3.414606 3.126067 12 H 4.313714 3.414554 3.125675 4.293804 4.862206 13 C 3.997842 3.230262 2.970661 3.533905 3.609480 14 H 4.783117 2.864890 2.285712 3.355394 3.386573 15 H 4.733429 4.314087 3.931529 4.652899 4.655617 16 O 3.376302 2.356073 3.382522 2.356074 3.382524 17 C 3.932195 1.496508 2.267002 2.303991 3.379366 18 O 4.640400 2.506603 2.924853 3.505377 4.565530 19 C 3.140440 2.303990 3.379367 1.496508 2.267005 20 O 3.252179 3.505378 4.565532 2.506604 2.924859 21 C 3.497356 3.534219 3.610010 3.230336 2.970681 22 H 4.160150 3.356199 3.387706 2.865253 2.285876 23 H 4.105533 4.653229 4.656199 4.314244 3.931747 11 12 13 14 15 11 H 0.000000 12 H 5.020421 0.000000 13 C 3.528447 2.192845 0.000000 14 H 4.196713 2.502196 1.125291 0.000000 15 H 4.198248 2.514462 1.125930 1.800528 0.000000 16 O 4.573285 4.573879 4.826659 4.889881 5.893980 17 C 4.933209 3.595459 4.132702 4.000774 5.162554 18 O 5.960338 3.633193 4.754300 4.617400 5.659661 19 C 3.595022 4.933562 4.531869 4.598250 5.636304 20 O 3.632610 5.960772 5.419481 5.601172 6.483983 21 C 2.192847 3.528448 1.522058 2.169820 2.166569 22 H 2.502087 4.196947 2.169814 2.261298 2.886466 23 H 2.514576 4.198015 2.166575 2.886687 2.251106 16 17 18 19 20 16 O 0.000000 17 C 1.409687 0.000000 18 O 2.242465 1.217291 0.000000 19 C 1.409687 2.273224 3.404825 0.000000 20 O 2.242465 3.404824 4.447882 1.217291 0.000000 21 C 4.826624 4.532051 5.419702 4.132571 4.754020 22 H 4.890136 4.598867 5.601874 4.000800 4.617116 23 H 5.893856 5.636410 6.484088 5.162416 5.659360 21 22 23 21 C 0.000000 22 H 1.125290 0.000000 23 H 1.125932 1.800529 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): 1.1861438 0.7458416 0.5948576 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.7343279616 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000277 0.000000 0.000061 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.847445861867E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.67D-04 Max=4.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.54D-05 Max=8.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.57D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=3.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.26D-07 Max=4.42D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.72D-08 Max=8.51D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.36D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.47D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001408623 -0.000001387 0.000763858 2 6 0.001924045 -0.000030098 0.001219582 3 6 0.001924113 0.000030117 0.001219866 4 6 0.001408684 0.000001313 0.000763967 5 1 0.000118854 0.000001572 0.000065815 6 1 0.000118865 -0.000001583 0.000065832 7 6 -0.002399990 -0.000001630 -0.001868612 8 1 -0.000256362 0.000006361 -0.000206625 9 6 -0.002400170 0.000001427 -0.001868908 10 1 -0.000256415 -0.000006389 -0.000206680 11 1 0.000218189 -0.000005378 0.000149882 12 1 0.000218179 0.000005374 0.000149836 13 6 0.001163658 -0.000006843 0.000579657 14 1 0.000008406 0.000009314 0.000083809 15 1 0.000098827 -0.000001876 -0.000044298 16 8 -0.000689242 0.000000024 -0.000009689 17 6 -0.001175146 -0.000002338 -0.000661112 18 8 -0.000764819 0.000042214 -0.000077078 19 6 -0.001175125 0.000002295 -0.000661257 20 8 -0.000764192 -0.000042221 -0.000076945 21 6 0.001163752 0.000007109 0.000579633 22 1 0.000008402 -0.000009324 0.000083775 23 1 0.000098864 0.000001946 -0.000044310 ------------------------------------------------------------------- Cartesian Forces: Max 0.002400170 RMS 0.000790621 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 69 Maximum DWI gradient std dev = 0.002970572 at pt 71 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 6.46944 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.998312 -0.724621 1.436812 2 6 0 1.721715 -1.409052 0.535482 3 6 0 1.721332 1.408983 0.536108 4 6 0 0.998081 0.723957 1.437107 5 1 0 0.373642 -1.232762 2.187884 6 1 0 0.373190 1.231592 2.188337 7 6 0 -0.529755 -0.674923 -1.348772 8 1 0 0.059535 -1.381238 -1.933864 9 6 0 -0.529747 0.674939 -1.348766 10 1 0 0.059559 1.381250 -1.933846 11 1 0 1.712408 2.510398 0.513253 12 1 0 1.713136 -2.510460 0.512181 13 6 0 2.600895 -0.760715 -0.466808 14 1 0 2.308501 -1.129661 -1.488999 15 1 0 3.651002 -1.125569 -0.288809 16 8 0 -2.119817 0.000009 0.253538 17 6 0 -1.525576 -1.136589 -0.331417 18 8 0 -1.900515 -2.223822 0.067424 19 6 0 -1.525574 1.136607 -0.331417 20 8 0 -1.900527 2.223840 0.067411 21 6 0 2.600836 0.761329 -0.466339 22 1 0 2.308719 1.130877 -1.488390 23 1 0 3.650862 1.126160 -0.287799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343187 0.000000 3 C 2.426168 2.818034 0.000000 4 C 1.448579 2.426170 1.343187 0.000000 5 H 1.101149 2.139816 3.394620 2.186856 0.000000 6 H 2.186856 3.394620 2.139817 1.101148 2.464354 7 C 3.177568 3.026297 3.600392 3.471638 3.692594 8 H 3.560043 2.976791 4.080154 4.083645 4.136365 9 C 3.471769 3.600346 3.026371 3.177695 4.118656 10 H 4.083783 4.079966 2.977067 3.560362 4.890845 11 H 3.439221 3.919523 1.101688 2.134277 4.313690 12 H 2.134276 1.101688 3.919524 3.439222 2.496946 13 C 2.488643 1.482526 2.546971 2.897957 3.497267 14 H 3.231257 2.126241 3.300082 3.703404 4.156174 15 H 3.189874 2.117066 3.290603 3.665724 4.109330 16 O 3.412910 4.101501 4.101156 3.412656 3.388032 17 C 3.109078 3.372039 4.216035 3.599744 3.156447 18 O 3.539212 3.742122 5.151185 4.355145 3.263486 19 C 3.600112 4.216252 3.371823 3.109146 3.945607 20 O 4.355680 5.151468 3.741862 3.539440 4.649338 21 C 2.897950 2.546968 1.482525 2.488639 3.997710 22 H 3.703626 3.300282 2.126254 3.231390 4.779780 23 H 3.665474 3.290395 2.117049 3.189720 4.736422 6 7 8 9 10 6 H 0.000000 7 C 4.118404 0.000000 8 H 4.890583 1.090172 0.000000 9 C 3.692730 1.349862 2.217534 0.000000 10 H 4.136805 2.217532 2.762488 1.090172 0.000000 11 H 2.496949 4.317487 4.885202 3.444311 3.161515 12 H 4.313688 3.444256 3.161119 4.317454 4.884953 13 C 3.997718 3.253642 2.999302 3.555259 3.632988 14 H 4.779513 2.877872 2.306305 3.366289 3.400045 15 H 4.736720 4.336512 3.958562 4.673757 4.678542 16 O 3.387526 2.356104 3.382624 2.356105 3.382625 17 C 3.944966 1.496599 2.267215 2.303977 3.379341 18 O 4.648429 2.506728 2.925217 3.505341 4.565470 19 C 3.156500 2.303976 3.379341 1.496598 2.267217 20 O 3.263843 3.505341 4.565471 2.506728 2.925222 21 C 3.497264 3.555574 3.633515 3.253719 2.999328 22 H 4.156288 3.367096 3.401176 2.878239 2.306477 23 H 4.109197 4.674090 4.679124 4.336674 3.958787 11 12 13 14 15 11 H 0.000000 12 H 5.020857 0.000000 13 C 3.528471 2.192747 0.000000 14 H 4.196948 2.503155 1.125384 0.000000 15 H 4.197822 2.512933 1.125846 1.800773 0.000000 16 O 4.588622 4.589213 4.835568 4.891073 5.904526 17 C 4.949598 3.617794 4.145766 4.005021 5.176766 18 O 5.972002 3.652183 4.763273 4.619031 5.670309 19 C 3.617360 4.949949 4.543777 4.601750 5.649443 20 O 3.651600 5.972434 5.427315 5.602169 6.493451 21 C 2.192749 3.528471 1.522044 2.169594 2.166737 22 H 2.503046 4.197181 2.169588 2.260538 2.886567 23 H 2.513046 4.197589 2.166743 2.886788 2.251730 16 17 18 19 20 16 O 0.000000 17 C 1.409663 0.000000 18 O 2.242356 1.217263 0.000000 19 C 1.409664 2.273196 3.404723 0.000000 20 O 2.242355 3.404723 4.447663 1.217263 0.000000 21 C 4.835534 4.543960 5.427539 4.145636 4.762992 22 H 4.891329 4.602369 5.602875 4.005049 4.618748 23 H 5.904405 5.649553 6.493562 5.176630 5.670008 21 22 23 21 C 0.000000 22 H 1.125383 0.000000 23 H 1.125848 1.800774 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): 1.1833634 0.7402561 0.5920052 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.1576278046 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000276 0.000000 0.000068 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.852472317058E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.67D-04 Max=4.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.53D-05 Max=8.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.06D-06 Max=3.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.20D-07 Max=4.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.59D-08 Max=8.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.38D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.42D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001417933 0.000000277 0.000801240 2 6 0.001798220 -0.000022829 0.001137307 3 6 0.001798273 0.000022836 0.001137552 4 6 0.001417979 -0.000000358 0.000801336 5 1 0.000123713 0.000001375 0.000072059 6 1 0.000123721 -0.000001388 0.000072073 7 6 -0.002288546 -0.000002609 -0.001769417 8 1 -0.000247147 0.000006243 -0.000196431 9 6 -0.002288689 0.000002442 -0.001769655 10 1 -0.000247191 -0.000006266 -0.000196474 11 1 0.000198560 -0.000004528 0.000135454 12 1 0.000198552 0.000004525 0.000135412 13 6 0.001091154 -0.000006210 0.000546175 14 1 0.000011339 0.000008097 0.000078299 15 1 0.000092354 -0.000001522 -0.000038372 16 8 -0.000655169 0.000000025 -0.000026143 17 6 -0.001121727 -0.000001726 -0.000637575 18 8 -0.000748590 0.000038355 -0.000115667 19 6 -0.001121707 0.000001690 -0.000637690 20 8 -0.000748049 -0.000038348 -0.000115566 21 6 0.001091277 0.000006442 0.000546186 22 1 0.000011350 -0.000008102 0.000078268 23 1 0.000092393 0.000001580 -0.000038370 ------------------------------------------------------------------- Cartesian Forces: Max 0.002288689 RMS 0.000755419 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 69 Maximum DWI gradient std dev = 0.002857278 at pt 71 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 6.72824 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.007052 -0.724633 1.441825 2 6 0 1.732395 -1.409153 0.542287 3 6 0 1.732012 1.409084 0.542914 4 6 0 1.006821 0.723969 1.442120 5 1 0 0.382877 -1.232671 2.193351 6 1 0 0.382425 1.231500 2.193805 7 6 0 -0.543456 -0.674865 -1.359451 8 1 0 0.042369 -1.381035 -1.948216 9 6 0 -0.543449 0.674880 -1.359446 10 1 0 0.042391 1.381046 -1.948201 11 1 0 1.726270 2.510556 0.522693 12 1 0 1.726998 -2.510618 0.521617 13 6 0 2.607384 -0.760708 -0.463526 14 1 0 2.309034 -1.129323 -1.484205 15 1 0 3.658267 -1.125846 -0.291254 16 8 0 -2.122835 0.000009 0.253455 17 6 0 -1.532333 -1.136576 -0.335246 18 8 0 -1.903962 -2.223721 0.066838 19 6 0 -1.532331 1.136593 -0.335246 20 8 0 -1.903971 2.223739 0.066826 21 6 0 2.607326 0.761322 -0.463056 22 1 0 2.309253 1.130539 -1.483598 23 1 0 3.658129 1.126441 -0.290243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343077 0.000000 3 C 2.426182 2.818237 0.000000 4 C 1.448602 2.426183 1.343077 0.000000 5 H 1.101131 2.139710 3.394552 2.186800 0.000000 6 H 2.186800 3.394552 2.139711 1.101131 2.464172 7 C 3.202140 3.055369 3.624857 3.494123 3.713710 8 H 3.585227 3.009914 4.104313 4.105555 4.158189 9 C 3.494254 3.624810 3.055446 3.202268 4.137535 10 H 4.105695 4.104126 3.010192 3.585548 4.909165 11 H 3.439262 3.919762 1.101672 2.134208 4.313647 12 H 2.134208 1.101672 3.919763 3.439263 2.496899 13 C 2.488518 1.482480 2.546997 2.897853 3.497168 14 H 3.228093 2.125438 3.299345 3.700517 4.152733 15 H 3.192722 2.117555 3.291226 3.668319 4.112525 16 O 3.425423 4.114846 4.114501 3.425170 3.400190 17 C 3.126684 3.391579 4.231725 3.614963 3.173494 18 O 3.551317 3.756682 5.161805 4.364967 3.276258 19 C 3.615331 4.231941 3.391364 3.126753 3.959197 20 O 4.365499 5.162085 3.756421 3.551543 4.658171 21 C 2.897846 2.546995 1.482480 2.488515 3.997585 22 H 3.700741 3.299546 2.125451 3.228227 4.776572 23 H 3.668071 3.291018 2.117538 3.192570 4.739297 6 7 8 9 10 6 H 0.000000 7 C 4.137283 0.000000 8 H 4.908902 1.090189 0.000000 9 C 3.713847 1.349745 2.217345 0.000000 10 H 4.158630 2.217343 2.762080 1.090188 0.000000 11 H 2.496902 4.340625 4.907686 3.473294 3.196335 12 H 4.313645 3.473236 3.195936 4.340590 4.907438 13 C 3.997592 3.276865 3.027939 3.576498 3.656577 14 H 4.776303 2.891158 2.327324 3.377481 3.413930 15 H 4.739593 4.358774 3.985645 4.694472 4.701547 16 O 3.399685 2.356132 3.382712 2.356132 3.382713 17 C 3.958558 1.496680 2.267404 2.303964 3.379319 18 O 4.657264 2.506837 2.925537 3.505306 4.565415 19 C 3.173547 2.303964 3.379320 1.496680 2.267406 20 O 3.276612 3.505306 4.565416 2.506837 2.925541 21 C 3.497165 3.576812 3.657102 3.276945 3.027970 22 H 4.152849 3.378290 3.415060 2.891531 2.327504 23 H 4.112393 4.694809 4.702130 4.358941 3.985877 11 12 13 14 15 11 H 0.000000 12 H 5.021173 0.000000 13 C 3.528477 2.192663 0.000000 14 H 4.197138 2.504010 1.125467 0.000000 15 H 4.197444 2.511604 1.125770 1.800993 0.000000 16 O 4.603362 4.603952 4.844349 4.892475 5.914846 17 C 4.965493 3.639429 4.158725 4.009522 5.190798 18 O 5.983290 3.670559 4.772204 4.620906 5.680841 19 C 3.638999 4.965842 4.555595 4.605494 5.662409 20 O 3.669977 5.983720 5.435119 5.603404 6.502802 21 C 2.192664 3.528477 1.522030 2.169393 2.166887 22 H 2.503900 4.197371 2.169387 2.259862 2.886658 23 H 2.511716 4.197211 2.166892 2.886880 2.252287 16 17 18 19 20 16 O 0.000000 17 C 1.409640 0.000000 18 O 2.242255 1.217236 0.000000 19 C 1.409640 2.273169 3.404628 0.000000 20 O 2.242254 3.404628 4.447460 1.217237 0.000000 21 C 4.844317 4.555780 5.435346 4.158597 4.771922 22 H 4.892735 4.606116 5.604114 4.009554 4.620624 23 H 5.914728 5.662523 6.502919 5.190666 5.680539 21 22 23 21 C 0.000000 22 H 1.125465 0.000000 23 H 1.125772 1.800994 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): 1.1805607 0.7346982 0.5891549 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.5814012236 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000275 0.000000 0.000074 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.857273459596E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.66D-04 Max=4.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.52D-05 Max=8.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.04D-06 Max=3.08D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.13D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.46D-08 Max=8.31D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.39D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001420434 0.000001413 0.000830483 2 6 0.001683551 -0.000017119 0.001062968 3 6 0.001683590 0.000017118 0.001063179 4 6 0.001420458 -0.000001502 0.000830559 5 1 0.000127485 0.000001230 0.000077132 6 1 0.000127488 -0.000001243 0.000077143 7 6 -0.002182463 -0.000003323 -0.001675790 8 1 -0.000237792 0.000006101 -0.000186398 9 6 -0.002182576 0.000003187 -0.001675979 10 1 -0.000237829 -0.000006120 -0.000186433 11 1 0.000181110 -0.000003736 0.000122651 12 1 0.000181105 0.000003733 0.000122617 13 6 0.001022575 -0.000005660 0.000513997 14 1 0.000013462 0.000007022 0.000073179 15 1 0.000086312 -0.000001180 -0.000033449 16 8 -0.000622135 0.000000025 -0.000039949 17 6 -0.001071309 -0.000001116 -0.000615028 18 8 -0.000732608 0.000034586 -0.000149801 19 6 -0.001071285 0.000001093 -0.000615121 20 8 -0.000732145 -0.000034573 -0.000149721 21 6 0.001022734 0.000005858 0.000514041 22 1 0.000013485 -0.000007020 0.000073152 23 1 0.000086354 0.000001227 -0.000033434 ------------------------------------------------------------------- Cartesian Forces: Max 0.002182576 RMS 0.000722520 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 69 Maximum DWI gradient std dev = 0.002774414 at pt 71 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 6.98705 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.016194 -0.724641 1.447225 2 6 0 1.742857 -1.409230 0.548951 3 6 0 1.742474 1.409161 0.549579 4 6 0 1.015963 0.723976 1.447521 5 1 0 0.392782 -1.232589 2.199420 6 1 0 0.392330 1.231417 2.199875 7 6 0 -0.557120 -0.674813 -1.370029 8 1 0 0.025124 -1.380858 -1.962510 9 6 0 -0.557114 0.674828 -1.370024 10 1 0 0.025143 1.380868 -1.962498 11 1 0 1.739509 2.510667 0.531652 12 1 0 1.740236 -2.510729 0.530574 13 6 0 2.613747 -0.760700 -0.460299 14 1 0 2.309753 -1.129025 -1.479498 15 1 0 3.665353 -1.126090 -0.293489 16 8 0 -2.125834 0.000009 0.253307 17 6 0 -1.539087 -1.136562 -0.339107 18 8 0 -1.907489 -2.223629 0.066070 19 6 0 -1.539085 1.136579 -0.339109 20 8 0 -1.907497 2.223647 0.066058 21 6 0 2.613690 0.761317 -0.459829 22 1 0 2.309975 1.130241 -1.478891 23 1 0 3.665218 1.126688 -0.292477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342981 0.000000 3 C 2.426183 2.818391 0.000000 4 C 1.448617 2.426184 1.342981 0.000000 5 H 1.101114 2.139615 3.394479 2.186745 0.000000 6 H 2.186745 3.394479 2.139616 1.101114 2.464006 7 C 3.227184 3.084111 3.649106 3.517071 3.735558 8 H 3.610974 3.042835 4.128448 4.128002 4.180768 9 C 3.517202 3.649058 3.084190 3.227313 4.157099 10 H 4.128143 4.128263 3.043116 3.611296 4.928172 11 H 3.439284 3.919936 1.101656 2.134150 4.313593 12 H 2.134150 1.101655 3.919936 3.439284 2.496863 13 C 2.488398 1.482439 2.547011 2.897749 3.497066 14 H 3.225295 2.124733 3.298688 3.697964 4.149692 15 H 3.195198 2.117986 3.291766 3.670576 4.115296 16 O 3.438445 4.127969 4.127626 3.438192 3.413222 17 C 3.144857 3.410887 4.247248 3.630692 3.191467 18 O 3.564053 3.771133 5.172347 4.375312 3.290074 19 C 3.631058 4.247462 3.410674 3.144926 3.973562 20 O 4.375842 5.172626 3.770871 3.564277 4.667770 21 C 2.897743 2.547009 1.482438 2.488395 3.997461 22 H 3.698191 3.298890 2.124746 3.225431 4.773737 23 H 3.670328 3.291558 2.117969 3.195046 4.741790 6 7 8 9 10 6 H 0.000000 7 C 4.156847 0.000000 8 H 4.927907 1.090202 0.000000 9 C 3.735695 1.349641 2.217179 0.000000 10 H 4.181209 2.217178 2.761726 1.090202 0.000000 11 H 2.496865 4.363276 4.929901 3.501593 3.230523 12 H 4.313591 3.501532 3.230122 4.363240 4.929653 13 C 3.997468 3.299906 3.056502 3.597596 3.680188 14 H 4.773466 2.904695 2.348670 3.388922 3.428162 15 H 4.742086 4.380852 4.012705 4.715025 4.724569 16 O 3.412718 2.356155 3.382789 2.356155 3.382790 17 C 3.972925 1.496753 2.267570 2.303952 3.379300 18 O 4.666866 2.506931 2.925815 3.505272 4.565365 19 C 3.191520 2.303952 3.379301 1.496753 2.267572 20 O 3.290425 3.505272 4.565366 2.506932 2.925818 21 C 3.497064 3.597912 3.680711 3.299990 3.056539 22 H 4.149810 3.389735 3.429292 2.905073 2.348860 23 H 4.115164 4.715365 4.725154 4.381024 4.012944 11 12 13 14 15 11 H 0.000000 12 H 5.021395 0.000000 13 C 3.528470 2.192589 0.000000 14 H 4.197291 2.504764 1.125541 0.000000 15 H 4.197110 2.510454 1.125704 1.801187 0.000000 16 O 4.617548 4.618137 4.852993 4.894054 5.924942 17 C 4.980933 3.660416 4.171569 4.014240 5.204651 18 O 5.994240 3.688372 4.781087 4.622993 5.691260 19 C 3.659989 4.981281 4.567316 4.609447 5.675203 20 O 3.687792 5.994668 5.442887 5.604850 6.512040 21 C 2.192590 3.528470 1.522017 2.169215 2.167018 22 H 2.504654 4.197524 2.169209 2.259265 2.886738 23 H 2.510566 4.196876 2.167024 2.886961 2.252778 16 17 18 19 20 16 O 0.000000 17 C 1.409617 0.000000 18 O 2.242164 1.217211 0.000000 19 C 1.409618 2.273141 3.404540 0.000000 20 O 2.242164 3.404540 4.447276 1.217211 0.000000 21 C 4.852962 4.567502 5.443117 4.171443 4.780805 22 H 4.894317 4.610074 5.605564 4.014275 4.622713 23 H 5.924827 5.675321 6.512161 5.204522 5.690959 21 22 23 21 C 0.000000 22 H 1.125539 0.000000 23 H 1.125706 1.801188 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): 1.1777419 0.7291735 0.5863077 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.0063005469 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000275 0.000000 0.000081 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.861863740882E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=4.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.51D-05 Max=8.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.46D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=3.00D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.08D-07 Max=4.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.35D-08 Max=8.22D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.40D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=2.31D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001416682 0.000002097 0.000851871 2 6 0.001578947 -0.000012613 0.000995655 3 6 0.001578966 0.000012604 0.000995829 4 6 0.001416681 -0.000002192 0.000851926 5 1 0.000130248 0.000001127 0.000081089 6 1 0.000130245 -0.000001141 0.000081095 7 6 -0.002081085 -0.000003831 -0.001586946 8 1 -0.000228380 0.000005940 -0.000176587 9 6 -0.002081175 0.000003724 -0.001587097 10 1 -0.000228408 -0.000005956 -0.000176614 11 1 0.000165623 -0.000003033 0.000111324 12 1 0.000165622 0.000003030 0.000111297 13 6 0.000957962 -0.000005185 0.000483184 14 1 0.000014903 0.000006074 0.000068453 15 1 0.000080666 -0.000000858 -0.000029396 16 8 -0.000590583 0.000000026 -0.000051723 17 6 -0.001023566 -0.000000531 -0.000593187 18 8 -0.000717001 0.000030990 -0.000179648 19 6 -0.001023546 0.000000514 -0.000593260 20 8 -0.000716604 -0.000030966 -0.000179583 21 6 0.000958155 0.000005352 0.000483259 22 1 0.000014937 -0.000006069 0.000068427 23 1 0.000080712 0.000000895 -0.000029369 ------------------------------------------------------------------- Cartesian Forces: Max 0.002081175 RMS 0.000691565 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 69 Maximum DWI gradient std dev = 0.002716857 at pt 71 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 7.24586 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.025707 -0.724645 1.452986 2 6 0 1.753118 -1.409286 0.555485 3 6 0 1.752735 1.409217 0.556115 4 6 0 1.025475 0.723979 1.453282 5 1 0 0.403311 -1.232514 2.206049 6 1 0 0.402859 1.231341 2.206503 7 6 0 -0.570735 -0.674767 -1.380497 8 1 0 0.007839 -1.380706 -1.976710 9 6 0 -0.570730 0.674781 -1.380493 10 1 0 0.007856 1.380716 -1.976700 11 1 0 1.752178 2.510741 0.540172 12 1 0 1.752906 -2.510804 0.539092 13 6 0 2.619979 -0.760694 -0.457131 14 1 0 2.310621 -1.128763 -1.474877 15 1 0 3.672263 -1.126303 -0.295551 16 8 0 -2.128814 0.000009 0.253097 17 6 0 -1.545836 -1.136549 -0.342999 18 8 0 -1.911096 -2.223546 0.065126 19 6 0 -1.545834 1.136566 -0.343001 20 8 0 -1.911102 2.223564 0.065114 21 6 0 2.619924 0.761311 -0.456660 22 1 0 2.310847 1.129980 -1.474272 23 1 0 3.672132 1.126904 -0.294535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342896 0.000000 3 C 2.426174 2.818504 0.000000 4 C 1.448624 2.426175 1.342895 0.000000 5 H 1.101095 2.139529 3.394403 2.186690 0.000000 6 H 2.186690 3.394404 2.139530 1.101095 2.463856 7 C 3.252651 3.112529 3.673142 3.540435 3.758079 8 H 3.637208 3.075521 4.152534 4.150919 4.204025 9 C 3.540566 3.673094 3.112609 3.252780 4.177297 10 H 4.151061 4.152350 3.075803 3.637530 4.947801 11 H 3.439290 3.920058 1.101640 2.134101 4.313531 12 H 2.134100 1.101639 3.920058 3.439290 2.496833 13 C 2.488283 1.482401 2.547016 2.897649 3.496964 14 H 3.222840 2.124117 3.298107 3.695723 4.147024 15 H 3.197339 2.118363 3.292231 3.672526 4.117685 16 O 3.451936 4.140887 4.140545 3.451683 3.427067 17 C 3.163552 3.429979 4.262617 3.646894 3.210300 18 O 3.577383 3.785490 5.182827 4.386153 3.304871 19 C 3.647259 4.262830 3.429767 3.163620 3.988654 20 O 4.386681 5.183105 3.785227 3.577604 4.678096 21 C 2.897644 2.547014 1.482401 2.488280 3.997340 22 H 3.695952 3.298311 2.124131 3.222979 4.771251 23 H 3.672279 3.292022 2.118346 3.197187 4.743940 6 7 8 9 10 6 H 0.000000 7 C 4.177045 0.000000 8 H 4.947535 1.090214 0.000000 9 C 3.758215 1.349548 2.217035 0.000000 10 H 4.204465 2.217033 2.761421 1.090214 0.000000 11 H 2.496836 4.385471 4.951845 3.529250 3.264086 12 H 4.313530 3.529186 3.263685 4.385435 4.951598 13 C 3.997346 3.322747 3.084933 3.618537 3.703769 14 H 4.770976 2.918430 2.370257 3.400568 3.442679 15 H 4.744236 4.402730 4.039681 4.735398 4.747555 16 O 3.426564 2.356175 3.382854 2.356175 3.382854 17 C 3.988017 1.496818 2.267714 2.303941 3.379284 18 O 4.677193 2.507012 2.926052 3.505239 4.565318 19 C 3.210351 2.303941 3.379284 1.496818 2.267716 20 O 3.305218 3.505239 4.565319 2.507012 2.926055 21 C 3.496962 3.618853 3.704291 3.322833 3.084976 22 H 4.147144 3.401385 3.443811 2.918815 2.370457 23 H 4.117554 4.735742 4.748143 4.402907 4.039927 11 12 13 14 15 11 H 0.000000 12 H 5.021545 0.000000 13 C 3.528453 2.192524 0.000000 14 H 4.197413 2.505425 1.125604 0.000000 15 H 4.196815 2.509463 1.125647 1.801356 0.000000 16 O 4.631229 4.631816 4.861495 4.895775 5.934821 17 C 4.995960 3.680809 4.184293 4.019138 5.218325 18 O 6.004892 3.705681 4.789920 4.625263 5.701573 19 C 3.680385 4.996306 4.578932 4.613578 5.687826 20 O 3.705100 6.005318 5.450617 5.606480 6.521170 21 C 2.192525 3.528452 1.522004 2.169058 2.167132 22 H 2.505314 4.197647 2.169052 2.258743 2.886807 23 H 2.509575 4.196579 2.167138 2.887032 2.253207 16 17 18 19 20 16 O 0.000000 17 C 1.409595 0.000000 18 O 2.242082 1.217187 0.000000 19 C 1.409595 2.273115 3.404458 0.000000 20 O 2.242082 3.404458 4.447110 1.217187 0.000000 21 C 4.861465 4.579120 5.450850 4.184169 4.789637 22 H 4.896042 4.614210 5.607199 4.019179 4.624985 23 H 5.934709 5.687948 6.521296 5.218200 5.701273 21 22 23 21 C 0.000000 22 H 1.125602 0.000000 23 H 1.125649 1.801357 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): 1.1749139 0.7236861 0.5834644 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.4328867646 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000275 0.000000 0.000087 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.866255350282E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=4.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.50D-05 Max=8.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.00D-06 Max=2.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.02D-07 Max=4.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.23D-08 Max=8.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.41D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-09 Max=2.26D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001407216 0.000002426 0.000865824 2 6 0.001483381 -0.000009042 0.000934507 3 6 0.001483386 0.000009025 0.000934649 4 6 0.001407183 -0.000002526 0.000865849 5 1 0.000132070 0.000001062 0.000083990 6 1 0.000132062 -0.000001075 0.000083993 7 6 -0.001983890 -0.000004181 -0.001502285 8 1 -0.000218971 0.000005765 -0.000167037 9 6 -0.001983967 0.000004099 -0.001502409 10 1 -0.000218994 -0.000005777 -0.000167057 11 1 0.000151883 -0.000002435 0.000101319 12 1 0.000151887 0.000002432 0.000101298 13 6 0.000897299 -0.000004784 0.000453806 14 1 0.000015777 0.000005253 0.000064103 15 1 0.000075391 -0.000000560 -0.000026093 16 8 -0.000560795 0.000000025 -0.000061904 17 6 -0.000978246 0.000000007 -0.000571825 18 8 -0.000701788 0.000027618 -0.000205419 19 6 -0.000978224 -0.000000012 -0.000571882 20 8 -0.000701450 -0.000027590 -0.000205361 21 6 0.000897527 0.000004923 0.000453912 22 1 0.000015823 -0.000005242 0.000064078 23 1 0.000075440 0.000000587 -0.000026054 ------------------------------------------------------------------- Cartesian Forces: Max 0.001983967 RMS 0.000662255 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 69 Maximum DWI gradient std dev = 0.002678927 at pt 71 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 7.50467 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.035561 -0.724646 1.459078 2 6 0 1.763196 -1.409327 0.561902 3 6 0 1.762813 1.409258 0.562532 4 6 0 1.035330 0.723979 1.459374 5 1 0 0.414416 -1.232446 2.213191 6 1 0 0.413963 1.231272 2.213646 7 6 0 -0.584292 -0.674726 -1.390848 8 1 0 -0.009453 -1.380576 -1.990785 9 6 0 -0.584287 0.674739 -1.390846 10 1 0 -0.009437 1.380586 -1.990777 11 1 0 1.764332 2.510789 0.548290 12 1 0 1.765060 -2.510851 0.547209 13 6 0 2.626081 -0.760687 -0.454025 14 1 0 2.311606 -1.128536 -1.470342 15 1 0 3.679006 -1.126487 -0.297473 16 8 0 -2.131774 0.000010 0.252828 17 6 0 -1.552578 -1.136536 -0.346917 18 8 0 -1.914784 -2.223472 0.064012 19 6 0 -1.552575 1.136553 -0.346919 20 8 0 -1.914788 2.223491 0.064001 21 6 0 2.626027 0.761305 -0.453554 22 1 0 2.311836 1.129754 -1.469739 23 1 0 3.678878 1.127089 -0.296453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342820 0.000000 3 C 2.426157 2.818586 0.000000 4 C 1.448626 2.426158 1.342820 0.000000 5 H 1.101077 2.139451 3.394327 2.186636 0.000000 6 H 2.186636 3.394327 2.139452 1.101076 2.463719 7 C 3.278490 3.140632 3.696970 3.564171 3.781212 8 H 3.663858 3.107945 4.176546 4.174245 4.227886 9 C 3.564302 3.696922 3.140713 3.278618 4.198076 10 H 4.174388 4.176363 3.108227 3.664179 4.967991 11 H 3.439285 3.920140 1.101624 2.134058 4.313464 12 H 2.134058 1.101623 3.920140 3.439285 2.496809 13 C 2.488175 1.482367 2.547014 2.897554 3.496864 14 H 3.220702 2.123585 3.297598 3.693770 4.144701 15 H 3.199179 2.118691 3.292629 3.674202 4.119734 16 O 3.465859 4.153619 4.153277 3.465607 3.441664 17 C 3.182724 3.448873 4.277848 3.663532 3.229925 18 O 3.591271 3.799772 5.193263 4.397463 3.320584 19 C 3.663897 4.278060 3.448662 3.182792 4.004419 20 O 4.397990 5.193539 3.799508 3.591490 4.689106 21 C 2.897549 2.547012 1.482366 2.488172 3.997223 22 H 3.694001 3.297803 2.123599 3.220842 4.769085 23 H 3.673954 3.292419 2.118673 3.199027 4.745781 6 7 8 9 10 6 H 0.000000 7 C 4.197823 0.000000 8 H 4.967723 1.090224 0.000000 9 C 3.781348 1.349465 2.216909 0.000000 10 H 4.228325 2.216907 2.761162 1.090224 0.000000 11 H 2.496811 4.407243 4.973524 3.556309 3.297041 12 H 4.313463 3.556245 3.296640 4.407207 4.973278 13 C 3.997229 3.345373 3.113187 3.639305 3.727279 14 H 4.768807 2.932318 2.392008 3.412377 3.457425 15 H 4.746078 4.424394 4.066522 4.755580 4.770462 16 O 3.441161 2.356192 3.382908 2.356192 3.382909 17 C 4.003783 1.496876 2.267838 2.303930 3.379269 18 O 4.688203 2.507079 2.926252 3.505206 4.565276 19 C 3.229975 2.303929 3.379269 1.496876 2.267839 20 O 3.320927 3.505205 4.565276 2.507079 2.926254 21 C 3.496863 3.639623 3.727800 3.345463 3.113236 22 H 4.144823 3.413199 3.458559 2.932711 2.392218 23 H 4.119602 4.755928 4.771052 4.424578 4.066775 11 12 13 14 15 11 H 0.000000 12 H 5.021640 0.000000 13 C 3.528428 2.192465 0.000000 14 H 4.197508 2.505997 1.125659 0.000000 15 H 4.196554 2.508613 1.125597 1.801502 0.000000 16 O 4.644454 4.645041 4.869855 4.897608 5.944493 17 C 5.010615 3.700666 4.196894 4.024185 5.231827 18 O 6.015285 3.722542 4.798704 4.627689 5.711789 19 C 3.700243 5.010961 4.590442 4.617858 5.700284 20 O 3.721962 6.015710 5.458311 5.608271 6.530203 21 C 2.192465 3.528427 1.521992 2.168921 2.167230 22 H 2.505886 4.197744 2.168915 2.258290 2.886864 23 H 2.508725 4.196317 2.167236 2.887091 2.253577 16 17 18 19 20 16 O 0.000000 17 C 1.409574 0.000000 18 O 2.242010 1.217164 0.000000 19 C 1.409574 2.273089 3.404384 0.000000 20 O 2.242010 3.404384 4.446963 1.217164 0.000000 21 C 4.869828 4.590633 5.458547 4.196773 4.798422 22 H 4.897881 4.618495 5.608997 4.024233 4.627416 23 H 5.944384 5.700410 6.530333 5.231705 5.711491 21 22 23 21 C 0.000000 22 H 1.125657 0.000000 23 H 1.125599 1.801502 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): 1.1720836 0.7182391 0.5806248 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.8616284906 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000275 0.000000 0.000093 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.870458541797E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.64D-04 Max=4.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.49D-05 Max=8.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.38D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.98D-06 Max=2.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.97D-07 Max=4.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.13D-08 Max=8.04D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=2.20D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001392514 0.000002464 0.000872814 2 6 0.001395908 -0.000006181 0.000878750 3 6 0.001395887 0.000006157 0.000878853 4 6 0.001392464 -0.000002566 0.000872822 5 1 0.000133027 0.000001024 0.000085916 6 1 0.000133013 -0.000001036 0.000085914 7 6 -0.001890461 -0.000004403 -0.001421328 8 1 -0.000209616 0.000005579 -0.000157772 9 6 -0.001890522 0.000004345 -0.001421428 10 1 -0.000209634 -0.000005588 -0.000157787 11 1 0.000139691 -0.000001943 0.000092483 12 1 0.000139699 0.000001940 0.000092469 13 6 0.000840523 -0.000004454 0.000425890 14 1 0.000016196 0.000004543 0.000060114 15 1 0.000070459 -0.000000289 -0.000023417 16 8 -0.000532926 0.000000024 -0.000070805 17 6 -0.000935090 0.000000529 -0.000550829 18 8 -0.000686950 0.000024474 -0.000227295 19 6 -0.000935069 -0.000000525 -0.000550871 20 8 -0.000686663 -0.000024441 -0.000227242 21 6 0.000840783 0.000004568 0.000426025 22 1 0.000016255 -0.000004527 0.000060089 23 1 0.000070513 0.000000307 -0.000023365 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890522 RMS 0.000634328 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 69 Maximum DWI gradient std dev = 0.002656176 at pt 71 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 7.76349 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.045730 -0.724645 1.465469 2 6 0 1.773111 -1.409356 0.568210 3 6 0 1.772728 1.409287 0.568841 4 6 0 1.045498 0.723977 1.465766 5 1 0 0.426051 -1.232385 2.220801 6 1 0 0.425597 1.231210 2.221255 7 6 0 -0.597782 -0.674689 -1.401076 8 1 0 -0.026724 -1.380468 -2.004712 9 6 0 -0.597777 0.674702 -1.401074 10 1 0 -0.026709 1.380477 -2.004705 11 1 0 1.776025 2.510816 0.556048 12 1 0 1.776755 -2.510878 0.554966 13 6 0 2.632055 -0.760681 -0.450983 14 1 0 2.312679 -1.128340 -1.465891 15 1 0 3.685589 -1.126644 -0.299286 16 8 0 -2.134718 0.000010 0.252502 17 6 0 -1.559312 -1.136523 -0.350858 18 8 0 -1.918554 -2.223408 0.062737 19 6 0 -1.559310 1.136540 -0.350860 20 8 0 -1.918557 2.223426 0.062726 21 6 0 2.632003 0.761299 -0.450510 22 1 0 2.312916 1.129560 -1.465289 23 1 0 3.685465 1.127247 -0.298261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342753 0.000000 3 C 2.426135 2.818643 0.000000 4 C 1.448622 2.426136 1.342753 0.000000 5 H 1.101058 2.139379 3.394251 2.186583 0.000000 6 H 2.186583 3.394251 2.139380 1.101057 2.463594 7 C 3.304650 3.168432 3.720597 3.588234 3.804899 8 H 3.690856 3.140090 4.200468 4.197923 4.252281 9 C 3.588365 3.720550 3.168513 3.304778 4.219382 10 H 4.198068 4.200287 3.140373 3.691177 4.988681 11 H 3.439271 3.920192 1.101608 2.134021 4.313395 12 H 2.134020 1.101608 3.920192 3.439271 2.496789 13 C 2.488074 1.482336 2.547006 2.897464 3.496768 14 H 3.218851 2.123128 3.297155 3.692078 4.142691 15 H 3.200752 2.118973 3.292966 3.675634 4.121481 16 O 3.480182 4.166186 4.165845 3.479930 3.456955 17 C 3.202333 3.467588 4.292958 3.680573 3.250275 18 O 3.605680 3.813997 5.203669 4.409215 3.337146 19 C 3.680937 4.293170 3.467379 3.202399 4.020809 20 O 4.409741 5.203944 3.813733 3.605897 4.700756 21 C 2.897459 2.547005 1.482336 2.488072 3.997112 22 H 3.692314 3.297363 2.123143 3.218995 4.767211 23 H 3.675384 3.292753 2.118956 3.200600 4.747348 6 7 8 9 10 6 H 0.000000 7 C 4.219128 0.000000 8 H 4.988411 1.090233 0.000000 9 C 3.805032 1.349390 2.216800 0.000000 10 H 4.252717 2.216799 2.760944 1.090232 0.000000 11 H 2.496791 4.428627 4.994945 3.582818 3.329410 12 H 4.313395 3.582753 3.329010 4.428591 4.994701 13 C 3.997117 3.367777 3.141228 3.659892 3.750684 14 H 4.766928 2.946318 2.413857 3.424313 3.472351 15 H 4.747647 4.445838 4.093186 4.775564 4.793252 16 O 3.456451 2.356206 3.382952 2.356206 3.382953 17 C 4.020173 1.496927 2.267944 2.303919 3.379256 18 O 4.699854 2.507134 2.926416 3.505173 4.565236 19 C 3.250322 2.303918 3.379256 1.496927 2.267945 20 O 3.337484 3.505172 4.565236 2.507134 2.926418 21 C 3.496767 3.660212 3.751205 3.367871 3.141282 22 H 4.142815 3.425142 3.473489 2.946719 2.414078 23 H 4.121348 4.775917 4.793845 4.446027 4.093447 11 12 13 14 15 11 H 0.000000 12 H 5.021694 0.000000 13 C 3.528397 2.192410 0.000000 14 H 4.197582 2.506489 1.125706 0.000000 15 H 4.196325 2.507887 1.125555 1.801624 0.000000 16 O 4.657274 4.657860 4.878080 4.899530 5.953972 17 C 5.024941 3.720042 4.209376 4.029353 5.245164 18 O 6.025458 3.739015 4.807444 4.630250 5.721920 19 C 3.719620 5.025287 4.601849 4.622259 5.712585 20 O 3.738435 6.025883 5.465973 5.610203 6.539149 21 C 2.192411 3.528396 1.521980 2.168802 2.167312 22 H 2.506377 4.197819 2.168796 2.257900 2.886910 23 H 2.508000 4.196085 2.167318 2.887140 2.253892 16 17 18 19 20 16 O 0.000000 17 C 1.409553 0.000000 18 O 2.241946 1.217142 0.000000 19 C 1.409553 2.273063 3.404316 0.000000 20 O 2.241946 3.404316 4.446834 1.217142 0.000000 21 C 4.878055 4.602042 5.466212 4.209257 4.807164 22 H 4.899809 4.622904 5.610935 4.029408 4.629982 23 H 5.953867 5.712715 6.539284 5.245047 5.721624 21 22 23 21 C 0.000000 22 H 1.125704 0.000000 23 H 1.125557 1.801625 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): 1.1692583 0.7128344 0.5777886 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.2929059118 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000275 0.000000 0.000099 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.874481920976E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.63D-04 Max=4.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.48D-05 Max=8.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=2.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.92D-07 Max=4.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=9.03D-08 Max=7.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.41D-09 Max=2.14D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001373065 0.000002282 0.000873396 2 6 0.001315610 -0.000003873 0.000827641 3 6 0.001315563 0.000003843 0.000827706 4 6 0.001372991 -0.000002384 0.000873382 5 1 0.000133188 0.000001010 0.000086951 6 1 0.000133169 -0.000001022 0.000086946 7 6 -0.001800440 -0.000004542 -0.001343709 8 1 -0.000200346 0.000005387 -0.000148806 9 6 -0.001800479 0.000004503 -0.001343777 10 1 -0.000200364 -0.000005393 -0.000148819 11 1 0.000128860 -0.000001551 0.000084675 12 1 0.000128872 0.000001549 0.000084666 13 6 0.000787533 -0.000004184 0.000399462 14 1 0.000016262 0.000003936 0.000056456 15 1 0.000065848 -0.000000047 -0.000021257 16 8 -0.000507048 0.000000025 -0.000078647 17 6 -0.000893897 0.000001021 -0.000530080 18 8 -0.000672410 0.000021583 -0.000245499 19 6 -0.000893878 -0.000001011 -0.000530109 20 8 -0.000672167 -0.000021547 -0.000245446 21 6 0.000787827 0.000004274 0.000399625 22 1 0.000016335 -0.000003915 0.000056432 23 1 0.000065906 0.000000057 -0.000021191 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800479 RMS 0.000607568 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 69 Maximum DWI gradient std dev = 0.002645393 at pt 71 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 8.02230 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.056188 -0.724642 1.472131 2 6 0 1.782881 -1.409375 0.574422 3 6 0 1.782498 1.409305 0.575053 4 6 0 1.055955 0.723974 1.472427 5 1 0 0.438171 -1.232329 2.228832 6 1 0 0.437715 1.231153 2.229285 7 6 0 -0.611200 -0.674655 -1.411176 8 1 0 -0.043950 -1.380377 -2.018469 9 6 0 -0.611195 0.674668 -1.411174 10 1 0 -0.043936 1.380386 -2.018464 11 1 0 1.787311 2.510827 0.563483 12 1 0 1.788042 -2.510890 0.562400 13 6 0 2.637907 -0.760674 -0.448004 14 1 0 2.313817 -1.128173 -1.461518 15 1 0 3.692022 -1.126776 -0.301016 16 8 0 -2.137649 0.000010 0.252118 17 6 0 -1.566041 -1.136511 -0.354817 18 8 0 -1.922408 -2.223352 0.061309 19 6 0 -1.566038 1.136528 -0.354819 20 8 0 -1.922410 2.223371 0.061298 21 6 0 2.637857 0.761294 -0.447530 22 1 0 2.314061 1.129394 -1.460918 23 1 0 3.691902 1.127380 -0.299984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342693 0.000000 3 C 2.426109 2.818680 0.000000 4 C 1.448616 2.426110 1.342693 0.000000 5 H 1.101038 2.139313 3.394176 2.186532 0.000000 6 H 2.186532 3.394176 2.139314 1.101038 2.463481 7 C 3.331087 3.195940 3.744033 3.612580 3.829077 8 H 3.718143 3.171946 4.224287 4.221900 4.277140 9 C 3.612711 3.743986 3.196022 3.331213 4.241161 10 H 4.222046 4.224108 3.172228 3.718462 5.009813 11 H 3.439250 3.920220 1.101593 2.133988 4.313326 12 H 2.133988 1.101593 3.920220 3.439250 2.496771 13 C 2.487982 1.482308 2.546995 2.897379 3.496676 14 H 3.217261 2.122739 3.296774 3.690623 4.140964 15 H 3.202091 2.119215 3.293249 3.676850 4.122962 16 O 3.494874 4.178612 4.178271 3.494622 3.472881 17 C 3.222337 3.486147 4.307963 3.697984 3.271282 18 O 3.620578 3.828187 5.214064 4.421383 3.354493 19 C 3.698347 4.308175 3.485938 3.222402 4.037770 20 O 4.421908 5.214338 3.827922 3.620792 4.713004 21 C 2.897375 2.546993 1.482307 2.487980 3.997007 22 H 3.690863 3.296985 2.122754 3.217407 4.765600 23 H 3.676597 3.293034 2.119197 3.201936 4.748673 6 7 8 9 10 6 H 0.000000 7 C 4.240906 0.000000 8 H 5.009542 1.090239 0.000000 9 C 3.829208 1.349323 2.216706 0.000000 10 H 4.277573 2.216705 2.760763 1.090239 0.000000 11 H 2.496772 4.449655 5.016121 3.608820 3.361222 12 H 4.313325 3.608756 3.360825 4.449619 5.015878 13 C 3.997011 3.389954 3.169030 3.680294 3.773959 14 H 4.765313 2.960394 2.435748 3.436345 3.487414 15 H 4.748975 4.467055 4.119641 4.795344 4.815898 16 O 3.472377 2.356218 3.382988 2.356218 3.382988 17 C 4.037134 1.496972 2.268032 2.303908 3.379245 18 O 4.712102 2.507178 2.926549 3.505140 4.565199 19 C 3.271326 2.303907 3.379245 1.496972 2.268033 20 O 3.354826 3.505140 4.565199 2.507177 2.926550 21 C 3.496675 3.680616 3.774480 3.390052 3.169089 22 H 4.141090 3.437181 3.488557 2.960806 2.435981 23 H 4.122828 4.795702 4.816495 4.467252 4.119912 11 12 13 14 15 11 H 0.000000 12 H 5.021717 0.000000 13 C 3.528362 2.192360 0.000000 14 H 4.197638 2.506909 1.125744 0.000000 15 H 4.196122 2.507269 1.125520 1.801726 0.000000 16 O 4.669738 4.670325 4.886178 4.901519 5.963276 17 C 5.038980 3.738994 4.221743 4.034619 5.258347 18 O 6.035449 3.755158 4.816149 4.632928 5.731979 19 C 3.738573 5.039325 4.613156 4.626762 5.724739 20 O 3.754577 6.035874 5.473609 5.612257 6.548022 21 C 2.192360 3.528361 1.521968 2.168700 2.167380 22 H 2.506795 4.197878 2.168693 2.257567 2.886945 23 H 2.507383 4.195879 2.167387 2.887178 2.254156 16 17 18 19 20 16 O 0.000000 17 C 1.409533 0.000000 18 O 2.241891 1.217120 0.000000 19 C 1.409533 2.273038 3.404255 0.000000 20 O 2.241891 3.404255 4.446723 1.217120 0.000000 21 C 4.886156 4.613352 5.473851 4.221627 4.815871 22 H 4.901807 4.627415 5.612998 4.034683 4.632667 23 H 5.963174 5.724873 6.548161 5.258234 5.731686 21 22 23 21 C 0.000000 22 H 1.125742 0.000000 23 H 1.125522 1.801726 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): 1.1664449 0.7074731 0.5749549 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.7270147462 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000276 0.000000 0.000105 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.878332708161E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.63D-04 Max=4.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.46D-05 Max=8.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.95D-06 Max=2.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.87D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.94D-08 Max=7.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.40D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.08D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001349316 0.000001951 0.000868145 2 6 0.001241639 -0.000001987 0.000780511 3 6 0.001241568 0.000001952 0.000780548 4 6 0.001349215 -0.000002052 0.000868104 5 1 0.000132621 0.000001010 0.000087177 6 1 0.000132596 -0.000001021 0.000087167 7 6 -0.001713521 -0.000004599 -0.001269120 8 1 -0.000191198 0.000005195 -0.000140139 9 6 -0.001713552 0.000004578 -0.001269172 10 1 -0.000191211 -0.000005199 -0.000140148 11 1 0.000119217 -0.000001246 0.000077761 12 1 0.000119236 0.000001244 0.000077760 13 6 0.000738195 -0.000003968 0.000374522 14 1 0.000016072 0.000003416 0.000053104 15 1 0.000061543 0.000000169 -0.000019508 16 8 -0.000483147 0.000000024 -0.000085582 17 6 -0.000854486 0.000001456 -0.000509513 18 8 -0.000658068 0.000018956 -0.000260252 19 6 -0.000854466 -0.000001439 -0.000509530 20 8 -0.000657862 -0.000018917 -0.000260198 21 6 0.000738531 0.000004034 0.000374715 22 1 0.000016155 -0.000003389 0.000053079 23 1 0.000061606 -0.000000167 -0.000019430 ------------------------------------------------------------------- Cartesian Forces: Max 0.001713552 RMS 0.000581789 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 69 Maximum DWI gradient std dev = 0.002645356 at pt 71 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 8.28112 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.066909 -0.724638 1.479033 2 6 0 1.792527 -1.409386 0.580546 3 6 0 1.792143 1.409316 0.581177 4 6 0 1.066675 0.723969 1.479329 5 1 0 0.450734 -1.232278 2.237238 6 1 0 0.450275 1.231101 2.237690 7 6 0 -0.624540 -0.674625 -1.421141 8 1 0 -0.061113 -1.380303 -2.032043 9 6 0 -0.624535 0.674638 -1.421140 10 1 0 -0.061100 1.380312 -2.032038 11 1 0 1.798239 2.510827 0.570632 12 1 0 1.798971 -2.510891 0.569549 13 6 0 2.643643 -0.760668 -0.445088 14 1 0 2.314999 -1.128031 -1.457219 15 1 0 3.698316 -1.126886 -0.302687 16 8 0 -2.140572 0.000010 0.251677 17 6 0 -1.572764 -1.136499 -0.358791 18 8 0 -1.926349 -2.223304 0.059735 19 6 0 -1.572761 1.136516 -0.358794 20 8 0 -1.926349 2.223323 0.059725 21 6 0 2.643597 0.761288 -0.444612 22 1 0 2.315253 1.129255 -1.456619 23 1 0 3.698202 1.127489 -0.301647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342640 0.000000 3 C 2.426081 2.818702 0.000000 4 C 1.448606 2.426082 1.342640 0.000000 5 H 1.101019 2.139252 3.394103 2.186483 0.000000 6 H 2.186483 3.394103 2.139253 1.101019 2.463379 7 C 3.357754 3.223172 3.767286 3.637169 3.853690 8 H 3.745662 3.203505 4.247994 4.246127 4.302401 9 C 3.637301 3.767239 3.223253 3.357878 4.263362 10 H 4.246274 4.247816 3.203786 3.745980 5.031334 11 H 3.439225 3.920230 1.101578 2.133959 4.313256 12 H 2.133958 1.101578 3.920230 3.439225 2.496754 13 C 2.487897 1.482282 2.546980 2.897301 3.496589 14 H 3.215903 2.122410 3.296448 3.689381 4.139488 15 H 3.203223 2.119420 3.293484 3.677877 4.124211 16 O 3.509908 4.190921 4.190580 3.509656 3.489392 17 C 3.242700 3.504569 4.322882 3.715732 3.292884 18 O 3.635932 3.842361 5.224463 4.433943 3.372562 19 C 3.716095 4.323094 3.504361 3.242764 4.055255 20 O 4.434468 5.224736 3.842096 3.636143 4.725808 21 C 2.897298 2.546978 1.482281 2.487896 3.996908 22 H 3.689625 3.296662 2.122426 3.216052 4.764225 23 H 3.677621 3.293265 2.119402 3.203066 4.749787 6 7 8 9 10 6 H 0.000000 7 C 4.263105 0.000000 8 H 5.031060 1.090244 0.000000 9 C 3.853817 1.349263 2.216626 0.000000 10 H 4.302830 2.216625 2.760616 1.090244 0.000000 11 H 2.496756 4.470360 5.037063 3.634361 3.392505 12 H 4.313256 3.634298 3.392111 4.470326 5.036822 13 C 3.996912 3.411906 3.196573 3.700510 3.797084 14 H 4.763932 2.974520 2.457636 3.448446 3.502578 15 H 4.750093 4.488047 4.145865 4.814922 4.838378 16 O 3.488886 2.356227 3.383015 2.356227 3.383016 17 C 4.054618 1.497012 2.268106 2.303896 3.379234 18 O 4.724906 2.507211 2.926652 3.505107 4.565164 19 C 3.292924 2.303896 3.379234 1.497012 2.268106 20 O 3.372889 3.505107 4.565164 2.507211 2.926653 21 C 3.496588 3.700834 3.797605 3.412008 3.196638 22 H 4.139617 3.449293 3.503728 2.974943 2.457883 23 H 4.124075 4.815285 4.838981 4.488250 4.146145 11 12 13 14 15 11 H 0.000000 12 H 5.021718 0.000000 13 C 3.528325 2.192313 0.000000 14 H 4.197679 2.507264 1.125776 0.000000 15 H 4.195943 2.506746 1.125490 1.801808 0.000000 16 O 4.681898 4.682485 4.894163 4.903562 5.972423 17 C 5.052769 3.757575 4.234004 4.039966 5.271388 18 O 6.045293 3.771024 4.824829 4.635710 5.741980 19 C 3.757154 5.053115 4.624372 4.631349 5.736758 20 O 3.770443 6.045719 5.481229 5.614422 6.556836 21 C 2.192313 3.528324 1.521957 2.168611 2.167436 22 H 2.507148 4.197923 2.168604 2.257286 2.886970 23 H 2.506862 4.195696 2.167442 2.887207 2.254375 16 17 18 19 20 16 O 0.000000 17 C 1.409514 0.000000 18 O 2.241843 1.217100 0.000000 19 C 1.409514 2.273015 3.404200 0.000000 20 O 2.241843 3.404200 4.446627 1.217100 0.000000 21 C 4.894143 4.624571 5.481474 4.233891 4.824552 22 H 4.903860 4.632013 5.615173 4.040040 4.635458 23 H 5.972324 5.736897 6.556979 5.271280 5.741691 21 22 23 21 C 0.000000 22 H 1.125774 0.000000 23 H 1.125492 1.801808 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): 1.1636502 0.7021554 0.5721224 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.1641749039 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000277 0.000000 0.000110 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.882016985938E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.62D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.45D-05 Max=8.01D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=2.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.82D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.85D-08 Max=7.80D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.40D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-09 Max=2.02D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001321703 0.000001510 0.000857643 2 6 0.001173218 -0.000000429 0.000736771 3 6 0.001173123 0.000000392 0.000736773 4 6 0.001321575 -0.000001613 0.000857580 5 1 0.000131392 0.000001023 0.000086684 6 1 0.000131362 -0.000001033 0.000086669 7 6 -0.001629467 -0.000004593 -0.001197340 8 1 -0.000182185 0.000004999 -0.000131771 9 6 -0.001629494 0.000004587 -0.001197379 10 1 -0.000182195 -0.000005001 -0.000131778 11 1 0.000110603 -0.000001013 0.000071616 12 1 0.000110626 0.000001011 0.000071620 13 6 0.000692377 -0.000003793 0.000351060 14 1 0.000015701 0.000002975 0.000050026 15 1 0.000057524 0.000000354 -0.000018081 16 8 -0.000461165 0.000000024 -0.000091716 17 6 -0.000816693 0.000001841 -0.000489083 18 8 -0.000643823 0.000016589 -0.000271778 19 6 -0.000816674 -0.000001819 -0.000489093 20 8 -0.000643650 -0.000016548 -0.000271717 21 6 0.000692749 0.000003840 0.000351280 22 1 0.000015799 -0.000002944 0.000050000 23 1 0.000057594 -0.000000361 -0.000017988 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629494 RMS 0.000556845 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 69 Maximum DWI gradient std dev = 0.002654278 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 8.53993 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.077872 -0.724632 1.486148 2 6 0 1.802065 -1.409391 0.586592 3 6 0 1.801680 1.409321 0.587222 4 6 0 1.077637 0.723962 1.486443 5 1 0 0.463699 -1.232232 2.245974 6 1 0 0.463237 1.231054 2.246424 7 6 0 -0.637798 -0.674598 -1.430969 8 1 0 -0.078195 -1.380244 -2.045419 9 6 0 -0.637794 0.674610 -1.430968 10 1 0 -0.078183 1.380253 -2.045415 11 1 0 1.808855 2.510819 0.577526 12 1 0 1.809590 -2.510883 0.576444 13 6 0 2.649274 -0.760663 -0.442231 14 1 0 2.316214 -1.127912 -1.452986 15 1 0 3.704484 -1.126976 -0.304316 16 8 0 -2.143496 0.000010 0.251179 17 6 0 -1.579485 -1.136487 -0.362777 18 8 0 -1.930378 -2.223264 0.058025 19 6 0 -1.579482 1.136504 -0.362780 20 8 0 -1.930378 2.223283 0.058015 21 6 0 2.649231 0.761283 -0.441754 22 1 0 2.316478 1.129139 -1.452387 23 1 0 3.704375 1.127577 -0.303266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342591 0.000000 3 C 2.426051 2.818713 0.000000 4 C 1.448595 2.426052 1.342591 0.000000 5 H 1.101000 2.139195 3.394032 2.186436 0.000000 6 H 2.186436 3.394032 2.139196 1.101000 2.463286 7 C 3.384612 3.250139 3.790365 3.661964 3.878680 8 H 3.773364 3.234765 4.271581 4.270559 4.328003 9 C 3.662097 3.790320 3.250220 3.384734 4.285935 10 H 4.270707 4.271406 3.235044 3.773679 5.053190 11 H 3.439197 3.920227 1.101564 2.133932 4.313189 12 H 2.133932 1.101564 3.920227 3.439197 2.496738 13 C 2.487820 1.482258 2.546963 2.897229 3.496507 14 H 3.214753 2.122135 3.296172 3.688327 4.138236 15 H 3.204174 2.119593 3.293677 3.678738 4.125257 16 O 3.525260 4.203137 4.202796 3.525007 3.506436 17 C 3.263387 3.522876 4.337732 3.733790 3.315019 18 O 3.651712 3.856540 5.234881 4.446872 3.391293 19 C 3.734152 4.337943 3.522668 3.263449 4.073217 20 O 4.447396 5.235155 3.856274 3.651920 4.739130 21 C 2.897226 2.546961 1.482258 2.487818 3.996815 22 H 3.688577 3.296391 2.122152 3.214905 4.763060 23 H 3.678478 3.293454 2.119575 3.204016 4.750716 6 7 8 9 10 6 H 0.000000 7 C 4.285675 0.000000 8 H 5.052914 1.090248 0.000000 9 C 3.878803 1.349208 2.216558 0.000000 10 H 4.328427 2.216557 2.760498 1.090248 0.000000 11 H 2.496740 4.490773 5.057783 3.659481 3.423289 12 H 4.313188 3.659421 3.422899 4.490742 5.057546 13 C 3.996819 3.433636 3.223846 3.720541 3.820045 14 H 4.762760 2.988673 2.479484 3.460597 3.517812 15 H 4.751028 4.508815 4.171840 4.834298 4.860678 16 O 3.505927 2.356234 3.383036 2.356234 3.383036 17 C 4.072578 1.497047 2.268165 2.303885 3.379225 18 O 4.738227 2.507236 2.926729 3.505075 4.565131 19 C 3.315054 2.303885 3.379225 1.497047 2.268165 20 O 3.391613 3.505075 4.565132 2.507236 2.926729 21 C 3.496506 3.720868 3.820567 3.433743 3.223917 22 H 4.138369 3.461456 3.518970 2.989110 2.479746 23 H 4.125119 4.834668 4.861286 4.509027 4.172131 11 12 13 14 15 11 H 0.000000 12 H 5.021703 0.000000 13 C 3.528286 2.192268 0.000000 14 H 4.197709 2.507561 1.125801 0.000000 15 H 4.195785 2.506304 1.125466 1.801871 0.000000 16 O 4.693798 4.694387 4.902048 4.905649 5.981433 17 C 5.066346 3.775835 4.246170 4.045380 5.284301 18 O 6.055022 3.786667 4.833495 4.638588 5.751940 19 C 3.775413 5.066694 4.635508 4.636009 5.748657 20 O 3.786083 6.055449 5.488842 5.616687 6.565606 21 C 2.192268 3.528285 1.521946 2.168536 2.167480 22 H 2.507443 4.197958 2.168529 2.257051 2.886985 23 H 2.506422 4.195532 2.167487 2.887227 2.254553 16 17 18 19 20 16 O 0.000000 17 C 1.409495 0.000000 18 O 2.241802 1.217080 0.000000 19 C 1.409495 2.272992 3.404152 0.000000 20 O 2.241802 3.404152 4.446547 1.217080 0.000000 21 C 4.902032 4.635710 5.489091 4.246062 4.833221 22 H 4.905959 4.636684 5.617450 4.045467 4.638346 23 H 5.981338 5.748801 6.565753 5.284200 5.751655 21 22 23 21 C 0.000000 22 H 1.125799 0.000000 23 H 1.125469 1.801871 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): 1.1608805 0.6968809 0.5692897 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.6045386605 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000279 0.000000 0.000116 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.885539932088E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.62D-04 Max=4.84D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.44D-05 Max=7.99D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.92D-06 Max=2.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.78D-07 Max=4.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.76D-08 Max=7.73D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=1.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001290640 0.000001012 0.000842478 2 6 0.001109657 0.000000864 0.000695906 3 6 0.001109545 -0.000000906 0.000695881 4 6 0.001290476 -0.000001110 0.000842381 5 1 0.000129571 0.000001043 0.000085557 6 1 0.000129532 -0.000001052 0.000085537 7 6 -0.001548095 -0.000004544 -0.001128190 8 1 -0.000173327 0.000004805 -0.000123704 9 6 -0.001548118 0.000004552 -0.001128220 10 1 -0.000173335 -0.000004806 -0.000123709 11 1 0.000102876 -0.000000840 0.000066128 12 1 0.000102906 0.000000839 0.000066139 13 6 0.000649904 -0.000003655 0.000329043 14 1 0.000015224 0.000002603 0.000047192 15 1 0.000053778 0.000000515 -0.000016891 16 8 -0.000441016 0.000000022 -0.000097123 17 6 -0.000780371 0.000002184 -0.000468769 18 8 -0.000629574 0.000014464 -0.000280305 19 6 -0.000780358 -0.000002157 -0.000468767 20 8 -0.000629424 -0.000014423 -0.000280240 21 6 0.000650320 0.000003683 0.000329297 22 1 0.000015336 -0.000002566 0.000047164 23 1 0.000053854 -0.000000528 -0.000016785 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548118 RMS 0.000532618 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 69 Maximum DWI gradient std dev = 0.002672116 at pt 71 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 8.79875 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.089055 -0.724626 1.493446 2 6 0 1.811513 -1.409392 0.592566 3 6 0 1.811127 1.409321 0.593196 4 6 0 1.088819 0.723955 1.493740 5 1 0 0.477028 -1.232191 2.254997 6 1 0 0.476561 1.231011 2.255445 7 6 0 -0.650974 -0.674573 -1.440656 8 1 0 -0.095185 -1.380198 -2.058588 9 6 0 -0.650970 0.674586 -1.440655 10 1 0 -0.095173 1.380208 -2.058584 11 1 0 1.819202 2.510806 0.584196 12 1 0 1.819941 -2.510870 0.583116 13 6 0 2.654810 -0.760657 -0.439431 14 1 0 2.317451 -1.127813 -1.448814 15 1 0 3.710539 -1.127047 -0.305917 16 8 0 -2.146426 0.000010 0.250623 17 6 0 -1.586207 -1.136476 -0.366773 18 8 0 -1.934500 -2.223231 0.056187 19 6 0 -1.586204 1.136493 -0.366775 20 8 0 -1.934498 2.223250 0.056178 21 6 0 2.654771 0.761278 -0.438951 22 1 0 2.317729 1.129044 -1.448216 23 1 0 3.710436 1.127646 -0.304855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342548 0.000000 3 C 2.426019 2.818714 0.000000 4 C 1.448582 2.426020 1.342548 0.000000 5 H 1.100981 2.139142 3.393964 2.186392 0.000000 6 H 2.186392 3.393964 2.139143 1.100981 2.463202 7 C 3.411621 3.276857 3.813281 3.686928 3.903995 8 H 3.801203 3.265725 4.295044 4.295155 4.353889 9 C 3.687063 3.813236 3.276936 3.411741 4.308831 10 H 4.295305 4.294871 3.266002 3.801515 5.075335 11 H 3.439167 3.920214 1.101551 2.133908 4.313123 12 H 2.133908 1.101550 3.920214 3.439167 2.496723 13 C 2.487750 1.482236 2.546944 2.897163 3.496430 14 H 3.213785 2.121908 3.295940 3.687439 4.137182 15 H 3.204969 2.119738 3.293833 3.679456 4.126128 16 O 3.540910 4.215284 4.214942 3.540656 3.523967 17 C 3.284366 3.541089 4.352528 3.752129 3.337630 18 O 3.667890 3.870742 5.245334 4.460148 3.410629 19 C 3.752492 4.352740 3.540881 3.284425 4.091611 20 O 4.460672 5.245608 3.870475 3.668095 4.752930 21 C 2.897160 2.546943 1.482236 2.487749 3.996729 22 H 3.687696 3.296164 2.121925 3.213942 4.762079 23 H 3.679190 3.293605 2.119720 3.204807 4.751484 6 7 8 9 10 6 H 0.000000 7 C 4.308567 0.000000 8 H 5.075055 1.090251 0.000000 9 C 3.904113 1.349159 2.216501 0.000000 10 H 4.354307 2.216500 2.760406 1.090251 0.000000 11 H 2.496724 4.510924 5.078296 3.684220 3.453603 12 H 4.313123 3.684163 3.453219 4.510895 5.078063 13 C 3.996732 3.455151 3.250842 3.740395 3.842833 14 H 4.761771 3.002838 2.501266 3.472784 3.533092 15 H 4.751803 4.529366 4.197555 4.853480 4.882788 16 O 3.523455 2.356240 3.383049 2.356240 3.383049 17 C 4.090970 1.497077 2.268212 2.303874 3.379216 18 O 4.752025 2.507253 2.926782 3.505043 4.565101 19 C 3.337660 2.303874 3.379216 1.497077 2.268212 20 O 3.410942 3.505043 4.565101 2.507253 2.926783 21 C 3.496429 3.740726 3.843358 3.455264 3.250920 22 H 4.137318 3.473656 3.534261 3.003291 2.501545 23 H 4.125987 4.853857 4.883401 4.529588 4.197858 11 12 13 14 15 11 H 0.000000 12 H 5.021675 0.000000 13 C 3.528246 2.192225 0.000000 14 H 4.197729 2.507808 1.125820 0.000000 15 H 4.195644 2.505934 1.125447 1.801918 0.000000 16 O 4.705483 4.706074 4.909853 4.907776 5.990329 17 C 5.079745 3.793822 4.258256 4.050856 5.297104 18 O 6.064666 3.802133 4.842161 4.641557 5.761875 19 C 3.793398 5.080095 4.646574 4.640734 5.760452 20 O 3.801547 6.065094 5.496461 5.619048 6.574348 21 C 2.192226 3.528245 1.521935 2.168473 2.167514 22 H 2.507687 4.197984 2.168465 2.256857 2.886990 23 H 2.506054 4.195386 2.167521 2.887238 2.254694 16 17 18 19 20 16 O 0.000000 17 C 1.409477 0.000000 18 O 2.241767 1.217062 0.000000 19 C 1.409477 2.272969 3.404108 0.000000 20 O 2.241767 3.404109 4.446481 1.217062 0.000000 21 C 4.909840 4.646781 5.496713 4.258152 4.841891 22 H 4.908100 4.641423 5.619824 4.050957 4.641328 23 H 5.990238 5.760599 6.574498 5.297009 5.761595 21 22 23 21 C 0.000000 22 H 1.125817 0.000000 23 H 1.125449 1.801918 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): 1.1581419 0.6916489 0.5664554 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.0481996947 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000281 0.000000 0.000121 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.888906034638E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.61D-04 Max=4.86D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.43D-05 Max=7.98D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.90D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.74D-07 Max=4.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.68D-08 Max=7.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.37D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=1.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001256515 0.000000474 0.000823201 2 6 0.001050357 0.000001950 0.000657496 3 6 0.001050208 -0.000001993 0.000657435 4 6 0.001256334 -0.000000568 0.000823089 5 1 0.000127213 0.000001068 0.000083875 6 1 0.000127169 -0.000001075 0.000083852 7 6 -0.001469266 -0.000004457 -0.001061552 8 1 -0.000164639 0.000004614 -0.000115936 9 6 -0.001469287 0.000004478 -0.001061575 10 1 -0.000164647 -0.000004613 -0.000115940 11 1 0.000095915 -0.000000714 0.000061201 12 1 0.000095948 0.000000713 0.000061216 13 6 0.000610618 -0.000003544 0.000308441 14 1 0.000014694 0.000002288 0.000044575 15 1 0.000050290 0.000000651 -0.000015875 16 8 -0.000422579 0.000000022 -0.000101850 17 6 -0.000745397 0.000002478 -0.000448577 18 8 -0.000615231 0.000012578 -0.000286048 19 6 -0.000745384 -0.000002452 -0.000448568 20 8 -0.000615106 -0.000012535 -0.000285979 21 6 0.000611080 0.000003554 0.000308726 22 1 0.000014819 -0.000002246 0.000044545 23 1 0.000050374 -0.000000671 -0.000015754 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469287 RMS 0.000509021 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 46 Maximum DWI gradient std dev = 0.002697162 at pt 36 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 9.05757 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.100441 -0.724619 1.500903 2 6 0 1.820887 -1.409389 0.598475 3 6 0 1.820500 1.409318 0.599105 4 6 0 1.100202 0.723948 1.501196 5 1 0 0.490685 -1.232153 2.264268 6 1 0 0.490214 1.230973 2.264712 7 6 0 -0.664065 -0.674551 -1.450199 8 1 0 -0.112071 -1.380164 -2.071541 9 6 0 -0.664061 0.674564 -1.450198 10 1 0 -0.112061 1.380173 -2.071538 11 1 0 1.829319 2.510788 0.590669 12 1 0 1.830062 -2.510852 0.589590 13 6 0 2.660263 -0.760652 -0.436683 14 1 0 2.318706 -1.127732 -1.444696 15 1 0 3.716494 -1.127103 -0.307500 16 8 0 -2.149372 0.000010 0.250010 17 6 0 -1.592932 -1.136465 -0.370774 18 8 0 -1.938716 -2.223204 0.054229 19 6 0 -1.592929 1.136483 -0.370776 20 8 0 -1.938714 2.223224 0.054221 21 6 0 2.660229 0.761273 -0.436200 22 1 0 2.319000 1.128967 -1.444099 23 1 0 3.716398 1.127699 -0.306425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342509 0.000000 3 C 2.425987 2.818707 0.000000 4 C 1.448567 2.425988 1.342509 0.000000 5 H 1.100963 2.139092 3.393899 2.186349 0.000000 6 H 2.186349 3.393899 2.139093 1.100962 2.463126 7 C 3.438748 3.303337 3.836042 3.712030 3.929584 8 H 3.829136 3.296387 4.318378 4.319877 4.380007 9 C 3.712166 3.835999 3.303415 3.438865 4.332005 10 H 4.320029 4.318208 3.296661 3.829444 5.097722 11 H 3.439135 3.920194 1.101537 2.133886 4.313060 12 H 2.133885 1.101537 3.920193 3.439135 2.496707 13 C 2.487686 1.482216 2.546925 2.897102 3.496358 14 H 3.212978 2.121722 3.295748 3.686699 4.136300 15 H 3.205628 2.119859 3.293958 3.680048 4.126847 16 O 3.556839 4.227386 4.227044 3.556583 3.541944 17 C 3.305608 3.559227 4.367287 3.770727 3.360664 18 O 3.684439 3.884986 5.255836 4.473750 3.430516 19 C 3.771091 4.367500 3.559018 3.305665 4.110395 20 O 4.474274 5.256110 3.884718 3.684641 4.767171 21 C 2.897099 2.546923 1.482215 2.487685 3.996648 22 H 3.686964 3.295979 2.121739 3.213139 4.761261 23 H 3.679775 3.293724 2.119840 3.205462 4.752113 6 7 8 9 10 6 H 0.000000 7 C 4.331737 0.000000 8 H 5.097438 1.090253 0.000000 9 C 3.929695 1.349114 2.216453 0.000000 10 H 4.380418 2.216453 2.760337 1.090253 0.000000 11 H 2.496708 4.530837 5.098614 3.708612 3.483474 12 H 4.313060 3.708559 3.483096 4.530812 5.098384 13 C 3.996651 3.476461 3.277560 3.760078 3.865445 14 H 4.760944 3.017006 2.522962 3.484996 3.548401 15 H 4.752440 4.549709 4.223007 4.872476 4.904701 16 O 3.541427 2.356243 3.383057 2.356243 3.383057 17 C 4.109750 1.497104 2.268248 2.303863 3.379209 18 O 4.766264 2.507263 2.926816 3.505012 4.565073 19 C 3.360686 2.303863 3.379209 1.497103 2.268248 20 O 3.430820 3.505012 4.565073 2.507263 2.926815 21 C 3.496357 3.760413 3.865971 3.476580 3.277645 22 H 4.136441 3.485884 3.549581 3.017477 2.523260 23 H 4.126703 4.872861 4.905322 4.549941 4.223324 11 12 13 14 15 11 H 0.000000 12 H 5.021640 0.000000 13 C 3.528205 2.192184 0.000000 14 H 4.197742 2.508010 1.125833 0.000000 15 H 4.195520 2.505625 1.125432 1.801950 0.000000 16 O 4.716995 4.717589 4.917596 4.909945 5.999132 17 C 5.092998 3.811578 4.270275 4.056390 5.309811 18 O 6.074252 3.817465 4.850842 4.644619 5.771801 19 C 3.811151 5.093351 4.657586 4.645521 5.772157 20 O 3.816876 6.074683 5.504098 5.621502 6.583078 21 C 2.192184 3.528204 1.521924 2.168419 2.167539 22 H 2.507886 4.198004 2.168411 2.256699 2.886988 23 H 2.505749 4.195254 2.167546 2.887243 2.254802 16 17 18 19 20 16 O 0.000000 17 C 1.409459 0.000000 18 O 2.241738 1.217044 0.000000 19 C 1.409459 2.272948 3.404070 0.000000 20 O 2.241738 3.404071 4.446428 1.217044 0.000000 21 C 4.917587 4.657796 5.504354 4.270177 4.850576 22 H 4.910285 4.646227 5.622293 4.056509 4.644404 23 H 5.999046 5.772310 6.583231 5.309724 5.771527 21 22 23 21 C 0.000000 22 H 1.125831 0.000000 23 H 1.125435 1.801950 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): 1.1554400 0.6864582 0.5636177 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.4952027895 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000283 0.000000 0.000125 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.892119286390E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.61D-04 Max=4.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.42D-05 Max=7.96D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.10D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.89D-06 Max=2.52D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.70D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.60D-08 Max=7.58D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=1.93D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001219724 -0.000000064 0.000800384 2 6 0.000994786 0.000002862 0.000621172 3 6 0.000994615 -0.000002907 0.000621085 4 6 0.001219513 -0.000000025 0.000800244 5 1 0.000124385 0.000001093 0.000081720 6 1 0.000124332 -0.000001098 0.000081692 7 6 -0.001392889 -0.000004341 -0.000997350 8 1 -0.000156137 0.000004425 -0.000108467 9 6 -0.001392909 0.000004372 -0.000997368 10 1 -0.000156145 -0.000004423 -0.000108470 11 1 0.000089608 -0.000000624 0.000056750 12 1 0.000089648 0.000000623 0.000056772 13 6 0.000574343 -0.000003455 0.000289205 14 1 0.000014159 0.000002024 0.000042148 15 1 0.000047048 0.000000763 -0.000014973 16 8 -0.000405714 0.000000021 -0.000105934 17 6 -0.000711684 0.000002728 -0.000428512 18 8 -0.000600704 0.000010914 -0.000289238 19 6 -0.000711677 -0.000002699 -0.000428498 20 8 -0.000600598 -0.000010873 -0.000289163 21 6 0.000574853 0.000003450 0.000289524 22 1 0.000014299 -0.000001975 0.000042116 23 1 0.000047141 -0.000000791 -0.000014839 ------------------------------------------------------------------- Cartesian Forces: Max 0.001392909 RMS 0.000485994 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 46 Maximum DWI gradient std dev = 0.002732101 at pt 36 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 9.31639 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.112010 -0.724612 1.508493 2 6 0 1.830204 -1.409383 0.604325 3 6 0 1.829815 1.409312 0.604953 4 6 0 1.111770 0.723940 1.508784 5 1 0 0.504638 -1.232120 2.273746 6 1 0 0.504160 1.230938 2.274187 7 6 0 -0.677070 -0.674530 -1.459596 8 1 0 -0.128846 -1.380139 -2.084274 9 6 0 -0.677066 0.674544 -1.459596 10 1 0 -0.128836 1.380149 -2.084271 11 1 0 1.839242 2.510767 0.596966 12 1 0 1.839989 -2.510832 0.595890 13 6 0 2.665647 -0.760646 -0.433982 14 1 0 2.319980 -1.127667 -1.440626 15 1 0 3.722363 -1.127145 -0.309072 16 8 0 -2.152343 0.000011 0.249339 17 6 0 -1.599666 -1.136455 -0.374778 18 8 0 -1.943030 -2.223183 0.052160 19 6 0 -1.599662 1.136473 -0.374780 20 8 0 -1.943027 2.223203 0.052152 21 6 0 2.665618 0.761268 -0.433497 22 1 0 2.320292 1.128907 -1.440028 23 1 0 3.722275 1.127736 -0.307980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342473 0.000000 3 C 2.425956 2.818695 0.000000 4 C 1.448553 2.425956 1.342473 0.000000 5 H 1.100944 2.139045 3.393836 2.186309 0.000000 6 H 2.186309 3.393837 2.139046 1.100944 2.463058 7 C 3.465958 3.329594 3.858657 3.737238 3.955399 8 H 3.857125 3.326754 4.341582 4.344691 4.406308 9 C 3.737376 3.858617 3.329670 3.466072 4.355414 10 H 4.344845 4.341415 3.327025 3.857429 5.120308 11 H 3.439103 3.920168 1.101525 2.133865 4.312999 12 H 2.133864 1.101524 3.920167 3.439103 2.496691 13 C 2.487629 1.482197 2.546904 2.897046 3.496290 14 H 3.212311 2.121572 3.295591 3.686087 4.135570 15 H 3.206169 2.119957 3.294055 3.680532 4.127436 16 O 3.573030 4.239467 4.239124 3.572773 3.560325 17 C 3.327087 3.577309 4.382025 3.789559 3.384069 18 O 3.701336 3.899289 5.266399 4.487660 3.450902 19 C 3.789924 4.382238 3.577098 3.327140 4.129528 20 O 4.488185 5.266674 3.899019 3.701534 4.781820 21 C 2.897043 2.546903 1.482197 2.487628 3.996573 22 H 3.686361 3.295829 2.121590 3.212479 4.760585 23 H 3.680251 3.293814 2.119938 3.205997 4.752622 6 7 8 9 10 6 H 0.000000 7 C 4.355140 0.000000 8 H 5.120019 1.090255 0.000000 9 C 3.955502 1.349074 2.216414 0.000000 10 H 4.406711 2.216413 2.760288 1.090254 0.000000 11 H 2.496693 4.550538 5.118747 3.732689 3.512928 12 H 4.312999 3.732642 3.512557 4.550518 5.118523 13 C 3.996576 3.497579 3.304002 3.779601 3.887878 14 H 4.760258 3.031172 2.544558 3.497229 3.563723 15 H 4.752958 4.569855 4.248195 4.891295 4.926418 16 O 3.559803 2.356245 3.383060 2.356245 3.383060 17 C 4.128879 1.497127 2.268274 2.303853 3.379202 18 O 4.780910 2.507267 2.926831 3.504981 4.565046 19 C 3.384083 2.303852 3.379202 1.497126 2.268274 20 O 3.451196 3.504981 4.565046 2.507266 2.926830 21 C 3.496290 3.779941 3.888408 3.497704 3.304095 22 H 4.135715 3.498135 3.564918 3.031664 2.544877 23 H 4.127287 4.891689 4.927047 4.570099 4.248527 11 12 13 14 15 11 H 0.000000 12 H 5.021599 0.000000 13 C 3.528165 2.192145 0.000000 14 H 4.197748 2.508173 1.125842 0.000000 15 H 4.195409 2.505369 1.125421 1.801969 0.000000 16 O 4.728371 4.728968 4.925297 4.912159 6.007867 17 C 5.106134 3.829143 4.282246 4.061986 5.322443 18 O 6.083805 3.832704 4.859553 4.647776 5.781736 19 C 3.828712 5.106490 4.668558 4.650372 5.783791 20 O 3.832111 6.084238 5.511766 5.624051 6.591811 21 C 2.192145 3.528163 1.521914 2.168374 2.167555 22 H 2.508045 4.198018 2.168366 2.256574 2.886978 23 H 2.505497 4.195135 2.167562 2.887241 2.254882 16 17 18 19 20 16 O 0.000000 17 C 1.409442 0.000000 18 O 2.241714 1.217026 0.000000 19 C 1.409442 2.272928 3.404037 0.000000 20 O 2.241714 3.404037 4.446386 1.217026 0.000000 21 C 4.925294 4.668773 5.512027 4.282154 4.859292 22 H 4.912518 4.651096 5.624860 4.062124 4.647578 23 H 6.007786 5.783950 6.591968 5.322364 5.781470 21 22 23 21 C 0.000000 22 H 1.125839 0.000000 23 H 1.125423 1.801969 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): 1.1527799 0.6813074 0.5607749 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.9455513890 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000286 0.000000 0.000130 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.895183356089E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.60D-04 Max=4.88D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.41D-05 Max=7.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.16D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.88D-06 Max=2.51D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.66D-07 Max=4.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.53D-08 Max=7.52D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.34D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=1.93D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001180638 -0.000000588 0.000774547 2 6 0.000942507 0.000003629 0.000586658 3 6 0.000942306 -0.000003672 0.000586543 4 6 0.001180402 0.000000503 0.000774383 5 1 0.000121141 0.000001117 0.000079164 6 1 0.000121083 -0.000001120 0.000079133 7 6 -0.001318917 -0.000004206 -0.000935541 8 1 -0.000147836 0.000004243 -0.000101297 9 6 -0.001318941 0.000004246 -0.000935556 10 1 -0.000147846 -0.000004240 -0.000101301 11 1 0.000083867 -0.000000563 0.000052706 12 1 0.000083911 0.000000561 0.000052733 13 6 0.000540913 -0.000003383 0.000271286 14 1 0.000013652 0.000001802 0.000039889 15 1 0.000044041 0.000000854 -0.000014145 16 8 -0.000390294 0.000000019 -0.000109387 17 6 -0.000679140 0.000002933 -0.000408615 18 8 -0.000585931 0.000009458 -0.000290089 19 6 -0.000679139 -0.000002901 -0.000408602 20 8 -0.000585842 -0.000009419 -0.000290009 21 6 0.000541471 0.000003363 0.000271640 22 1 0.000013809 -0.000001747 0.000039853 23 1 0.000044143 -0.000000889 -0.000013994 ------------------------------------------------------------------- Cartesian Forces: Max 0.001318941 RMS 0.000463501 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 46 Maximum DWI gradient std dev = 0.002775441 at pt 36 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 9.57521 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.123747 -0.724605 1.516192 2 6 0 1.839476 -1.409376 0.610120 3 6 0 1.839085 1.409303 0.610747 4 6 0 1.123504 0.723932 1.516482 5 1 0 0.518853 -1.232090 2.283395 6 1 0 0.518369 1.230907 2.283831 7 6 0 -0.689990 -0.674512 -1.468845 8 1 0 -0.145503 -1.380123 -2.096781 9 6 0 -0.689986 0.674526 -1.468845 10 1 0 -0.145494 1.380134 -2.096779 11 1 0 1.849002 2.510744 0.603109 12 1 0 1.849755 -2.510810 0.602037 13 6 0 2.670977 -0.760641 -0.431325 14 1 0 2.321277 -1.127616 -1.436596 15 1 0 3.728162 -1.127175 -0.310633 16 8 0 -2.155346 0.000011 0.248608 17 6 0 -1.606411 -1.136445 -0.378782 18 8 0 -1.947445 -2.223167 0.049988 19 6 0 -1.606408 1.136464 -0.378784 20 8 0 -1.947441 2.223188 0.049980 21 6 0 2.670953 0.761262 -0.430836 22 1 0 2.321610 1.128862 -1.435999 23 1 0 3.728082 1.127760 -0.309522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342440 0.000000 3 C 2.425924 2.818679 0.000000 4 C 1.448538 2.425925 1.342440 0.000000 5 H 1.100925 2.139001 3.393777 2.186271 0.000000 6 H 2.186271 3.393778 2.139001 1.100925 2.462997 7 C 3.493222 3.355640 3.881135 3.762524 3.981394 8 H 3.885135 3.356830 4.364653 4.369565 4.432744 9 C 3.762665 3.881098 3.355712 3.493332 4.379016 10 H 4.369721 4.364490 3.357097 3.885436 5.143053 11 H 3.439070 3.920138 1.101512 2.133845 4.312942 12 H 2.133845 1.101512 3.920137 3.439071 2.496675 13 C 2.487577 1.482179 2.546884 2.896995 3.496227 14 H 3.211768 2.121454 3.295464 3.685588 4.134970 15 H 3.206607 2.120037 3.294128 3.680923 4.127911 16 O 3.589470 4.251549 4.251204 3.589210 3.579075 17 C 3.348777 3.595352 4.396754 3.808604 3.407797 18 O 3.718557 3.913665 5.277035 4.501858 3.471739 19 C 3.808971 4.396970 3.595140 3.348826 4.148973 20 O 4.502384 5.277311 3.913394 3.718750 4.796842 21 C 2.896993 2.546883 1.482179 2.487577 3.996503 22 H 3.685872 3.295710 2.121473 3.211942 4.760034 23 H 3.680632 3.293878 2.120017 3.206430 4.753027 6 7 8 9 10 6 H 0.000000 7 C 4.378736 0.000000 8 H 5.142759 1.090255 0.000000 9 C 3.981490 1.349038 2.216382 0.000000 10 H 4.433139 2.216381 2.760257 1.090255 0.000000 11 H 2.496677 4.570047 5.138706 3.756481 3.541989 12 H 4.312942 3.756440 3.541627 4.570033 5.138489 13 C 3.996506 3.518517 3.330174 3.798977 3.910136 14 H 4.759694 3.045336 2.566049 3.509482 3.579052 15 H 4.753375 4.589817 4.273124 4.909951 4.947942 16 O 3.578546 2.356246 3.383059 2.356246 3.383059 17 C 4.148320 1.497147 2.268292 2.303842 3.379196 18 O 4.795928 2.507265 2.926830 3.504951 4.565021 19 C 3.407802 2.303842 3.379196 1.497146 2.268292 20 O 3.472021 3.504951 4.565021 2.507265 2.926829 21 C 3.496226 3.799322 3.910669 3.518650 3.330277 22 H 4.135121 3.510409 3.580264 3.045852 2.566392 23 H 4.127757 4.910354 4.948579 4.590074 4.273473 11 12 13 14 15 11 H 0.000000 12 H 5.021554 0.000000 13 C 3.528124 2.192107 0.000000 14 H 4.197750 2.508303 1.125846 0.000000 15 H 4.195310 2.505160 1.125413 1.801976 0.000000 16 O 4.739648 4.740250 4.932980 4.914429 6.016558 17 C 5.119178 3.846552 4.294186 4.067651 5.335016 18 O 6.093346 3.847885 4.868312 4.651038 5.791697 19 C 3.846117 5.119538 4.679507 4.655290 5.795372 20 O 3.847287 6.093784 5.519481 5.626700 6.600564 21 C 2.192107 3.528123 1.521904 2.168338 2.167565 22 H 2.508170 4.198030 2.168329 2.256478 2.886961 23 H 2.505291 4.195026 2.167572 2.887234 2.254936 16 17 18 19 20 16 O 0.000000 17 C 1.409426 0.000000 18 O 2.241694 1.217010 0.000000 19 C 1.409425 2.272909 3.404008 0.000000 20 O 2.241694 3.404008 4.446355 1.217010 0.000000 21 C 4.932982 4.679727 5.519747 4.294101 4.868057 22 H 4.914809 4.656037 5.627530 4.067811 4.650859 23 H 6.016482 5.795536 6.600725 5.334947 5.791440 21 22 23 21 C 0.000000 22 H 1.125844 0.000000 23 H 1.125415 1.801975 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): 1.1501666 0.6761947 0.5579255 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.3992153824 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000289 0.000000 0.000134 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.898101733573E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.60D-04 Max=4.89D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.40D-05 Max=7.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.86D-06 Max=2.51D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.63D-07 Max=4.48D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.45D-08 Max=7.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.32D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.25D-09 Max=1.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001139627 -0.000001087 0.000746195 2 6 0.000893145 0.000004270 0.000553737 3 6 0.000892920 -0.000004314 0.000553598 4 6 0.001139359 0.000001010 0.000746006 5 1 0.000117539 0.000001140 0.000076277 6 1 0.000117474 -0.000001141 0.000076242 7 6 -0.001247342 -0.000004055 -0.000876116 8 1 -0.000139754 0.000004065 -0.000094430 9 6 -0.001247369 0.000004103 -0.000876126 10 1 -0.000139763 -0.000004061 -0.000094433 11 1 0.000078613 -0.000000520 0.000049007 12 1 0.000078663 0.000000519 0.000049040 13 6 0.000510153 -0.000003321 0.000254627 14 1 0.000013203 0.000001615 0.000037776 15 1 0.000041259 0.000000925 -0.000013353 16 8 -0.000376164 0.000000011 -0.000112227 17 6 -0.000647717 0.000003100 -0.000388920 18 8 -0.000570858 0.000008190 -0.000288822 19 6 -0.000647719 -0.000003063 -0.000388910 20 8 -0.000570782 -0.000008152 -0.000288740 21 6 0.000510768 0.000003285 0.000255020 22 1 0.000013374 -0.000001552 0.000037737 23 1 0.000041371 -0.000000968 -0.000013186 ------------------------------------------------------------------- Cartesian Forces: Max 0.001247369 RMS 0.000441523 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 46 Maximum DWI gradient std dev = 0.002826508 at pt 36 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 9.83404 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.135636 -0.724598 1.523979 2 6 0 1.848717 -1.409366 0.615863 3 6 0 1.848324 1.409293 0.616488 4 6 0 1.135390 0.723924 1.524267 5 1 0 0.533302 -1.232063 2.293180 6 1 0 0.532810 1.230880 2.293610 7 6 0 -0.702825 -0.674495 -1.477946 8 1 0 -0.162037 -1.380115 -2.109059 9 6 0 -0.702822 0.674510 -1.477946 10 1 0 -0.162028 1.380127 -2.109058 11 1 0 1.858627 2.510721 0.609114 12 1 0 1.859387 -2.510787 0.608047 13 6 0 2.676266 -0.760636 -0.428704 14 1 0 2.322605 -1.127577 -1.432601 15 1 0 3.733905 -1.127195 -0.312185 16 8 0 -2.158393 0.000011 0.247817 17 6 0 -1.613173 -1.136436 -0.382785 18 8 0 -1.951962 -2.223156 0.047720 19 6 0 -1.613169 1.136455 -0.382787 20 8 0 -1.951958 2.223177 0.047713 21 6 0 2.676249 0.761258 -0.428211 22 1 0 2.322962 1.128830 -1.432005 23 1 0 3.733836 1.127773 -0.311051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342411 0.000000 3 C 2.425893 2.818659 0.000000 4 C 1.448522 2.425893 1.342411 0.000000 5 H 1.100907 2.138959 3.393721 2.186235 0.000000 6 H 2.186235 3.393722 2.138959 1.100907 2.462943 7 C 3.520512 3.381485 3.903485 3.787861 4.007528 8 H 3.913135 3.386619 4.387591 4.394469 4.459274 9 C 3.788006 3.903451 3.381554 3.520618 4.402773 10 H 4.394628 4.387432 3.386882 3.913431 5.165919 11 H 3.439038 3.920105 1.101500 2.133827 4.312887 12 H 2.133827 1.101500 3.920105 3.439038 2.496659 13 C 2.487531 1.482163 2.546863 2.896949 3.496168 14 H 3.211332 2.121363 3.295363 3.685187 4.134485 15 H 3.206959 2.120101 3.294180 3.681233 4.128290 16 O 3.606144 4.263653 4.263306 3.605882 3.598158 17 C 3.370654 3.613374 4.411490 3.827843 3.431805 18 O 3.736078 3.928130 5.287756 4.516328 3.492978 19 C 3.828212 4.411707 3.613160 3.370700 4.168695 20 O 4.516855 5.288033 3.927856 3.736267 4.812206 21 C 2.896947 2.546862 1.482163 2.487530 3.996438 22 H 3.685483 3.295620 2.121383 3.211513 4.759591 23 H 3.680931 3.293921 2.120080 3.206774 4.753342 6 7 8 9 10 6 H 0.000000 7 C 4.402486 0.000000 8 H 5.165618 1.090255 0.000000 9 C 4.007614 1.349005 2.216356 0.000000 10 H 4.459659 2.216356 2.760241 1.090255 0.000000 11 H 2.496660 4.589385 5.158503 3.780015 3.570679 12 H 4.312887 3.779982 3.570327 4.589378 5.158292 13 C 3.996441 3.539292 3.356085 3.818218 3.932222 14 H 4.759237 3.059504 2.587434 3.521758 3.594380 15 H 4.753703 4.609611 4.297801 4.928457 4.969277 16 O 3.597622 2.356246 3.383054 2.356246 3.383053 17 C 4.168035 1.497164 2.268303 2.303832 3.379190 18 O 4.811287 2.507260 2.926816 3.504922 4.564997 19 C 3.431799 2.303831 3.379190 1.497163 2.268303 20 O 3.493248 3.504921 4.564997 2.507259 2.926815 21 C 3.496167 3.818570 3.932759 3.539434 3.356198 22 H 4.134642 3.522710 3.595612 3.060047 2.587804 23 H 4.128130 4.928871 4.969925 4.609883 4.298170 11 12 13 14 15 11 H 0.000000 12 H 5.021507 0.000000 13 C 3.528084 2.192070 0.000000 14 H 4.197748 2.508403 1.125847 0.000000 15 H 4.195222 2.504989 1.125408 1.801972 0.000000 16 O 4.750858 4.751465 4.940667 4.916767 6.025228 17 C 5.132154 3.863839 4.306114 4.073394 5.347552 18 O 6.102896 3.863040 4.877134 4.654414 5.801702 19 C 3.863398 5.132520 4.690450 4.660286 5.806918 20 O 3.862436 6.103338 5.527257 5.629456 6.609354 21 C 2.192070 3.528082 1.521894 2.168308 2.167568 22 H 2.508265 4.198038 2.168299 2.256407 2.886938 23 H 2.505126 4.194927 2.167576 2.887222 2.254968 16 17 18 19 20 16 O 0.000000 17 C 1.409410 0.000000 18 O 2.241679 1.216994 0.000000 19 C 1.409409 2.272891 3.403983 0.000000 20 O 2.241679 3.403984 4.446333 1.216994 0.000000 21 C 4.940676 4.690676 5.527529 4.306036 4.876886 22 H 4.917172 4.661057 5.630309 4.073579 4.654257 23 H 6.025159 5.807089 6.609519 5.347493 5.801454 21 22 23 21 C 0.000000 22 H 1.125844 0.000000 23 H 1.125410 1.801971 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): 1.1476044 0.6711186 0.5550678 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.8561374326 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000293 0.000000 0.000138 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.900877848240E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.59D-04 Max=4.90D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=7.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.85D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.59D-07 Max=4.46D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.38D-08 Max=7.39D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.30D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=1.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001097035 -0.000001544 0.000715807 2 6 0.000846408 0.000004798 0.000522235 3 6 0.000846157 -0.000004842 0.000522073 4 6 0.001096739 0.000001476 0.000715596 5 1 0.000113633 0.000001157 0.000073123 6 1 0.000113559 -0.000001157 0.000073084 7 6 -0.001178179 -0.000003892 -0.000819078 8 1 -0.000131905 0.000003892 -0.000087866 9 6 -0.001178213 0.000003945 -0.000819093 10 1 -0.000131915 -0.000003888 -0.000087868 11 1 0.000073780 -0.000000492 0.000045608 12 1 0.000073837 0.000000491 0.000045646 13 6 0.000481902 -0.000003267 0.000239178 14 1 0.000012827 0.000001459 0.000035792 15 1 0.000038692 0.000000980 -0.000012573 16 8 -0.000363187 0.000000016 -0.000114459 17 6 -0.000617364 0.000003224 -0.000369487 18 8 -0.000555449 0.000007095 -0.000285652 19 6 -0.000617372 -0.000003190 -0.000369467 20 8 -0.000555392 -0.000007061 -0.000285569 21 6 0.000482576 0.000003217 0.000239610 22 1 0.000013015 -0.000001388 0.000035749 23 1 0.000038816 -0.000001030 -0.000012388 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178213 RMS 0.000420059 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 34 Maximum DWI gradient std dev = 0.002884812 at pt 36 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 10.09286 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.147663 -0.724591 1.531832 2 6 0 1.857939 -1.409355 0.621557 3 6 0 1.857543 1.409282 0.622181 4 6 0 1.147414 0.723916 1.532117 5 1 0 0.547956 -1.232039 2.303067 6 1 0 0.547454 1.230855 2.303491 7 6 0 -0.715578 -0.674480 -1.486897 8 1 0 -0.178444 -1.380113 -2.121108 9 6 0 -0.715575 0.674495 -1.486897 10 1 0 -0.178437 1.380126 -2.121107 11 1 0 1.868144 2.510696 0.614997 12 1 0 1.868911 -2.510763 0.613935 13 6 0 2.681531 -0.760632 -0.426114 14 1 0 2.323974 -1.127548 -1.428636 15 1 0 3.739609 -1.127206 -0.313722 16 8 0 -2.161492 0.000011 0.246966 17 6 0 -1.619955 -1.136427 -0.386783 18 8 0 -1.956585 -2.223149 0.045366 19 6 0 -1.619952 1.136446 -0.386785 20 8 0 -1.956581 2.223170 0.045359 21 6 0 2.681522 0.761253 -0.425616 22 1 0 2.324360 1.128810 -1.428039 23 1 0 3.739550 1.127775 -0.312563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342384 0.000000 3 C 2.425862 2.818637 0.000000 4 C 1.448507 2.425863 1.342384 0.000000 5 H 1.100889 2.138919 3.393667 2.186202 0.000000 6 H 2.186202 3.393668 2.138919 1.100889 2.462895 7 C 3.547802 3.407141 3.925713 3.813226 4.033760 8 H 3.941096 3.416127 4.410397 4.419376 4.485856 9 C 3.813374 3.925683 3.407207 3.547903 4.426648 10 H 4.419540 4.410242 3.416386 3.941387 5.188870 11 H 3.439006 3.920070 1.101489 2.133810 4.312836 12 H 2.133809 1.101489 3.920070 3.439006 2.496642 13 C 2.487489 1.482148 2.546842 2.896907 3.496112 14 H 3.210989 2.121296 3.295286 3.684870 4.134098 15 H 3.207234 2.120150 3.294215 3.681474 4.128586 16 O 3.623042 4.275799 4.275450 3.622776 3.617542 17 C 3.392698 3.631389 4.426244 3.847257 3.456049 18 O 3.753880 3.942696 5.298570 4.531052 3.514575 19 C 3.847628 4.426464 3.631174 3.392739 4.188658 20 O 4.531581 5.298849 3.942420 3.754063 4.827880 21 C 2.896904 2.546841 1.482147 2.487489 3.996377 22 H 3.685180 3.295554 2.121317 3.211178 4.759242 23 H 3.681159 3.293944 2.120128 3.207042 4.753580 6 7 8 9 10 6 H 0.000000 7 C 4.426352 0.000000 8 H 5.188560 1.090254 0.000000 9 C 4.033835 1.348975 2.216336 0.000000 10 H 4.486231 2.216336 2.760239 1.090254 0.000000 11 H 2.496643 4.608570 5.178145 3.803314 3.599020 12 H 4.312836 3.803289 3.598678 4.608571 5.177943 13 C 3.996380 3.559920 3.381748 3.837340 3.954145 14 H 4.758872 3.073685 2.608716 3.534064 3.609709 15 H 4.753957 4.629253 4.322238 4.946830 4.990434 16 O 3.616996 2.356244 3.383046 2.356244 3.383045 17 C 4.187990 1.497179 2.268308 2.303821 3.379185 18 O 4.826954 2.507250 2.926791 3.504893 4.564975 19 C 3.456031 2.303821 3.379185 1.497178 2.268307 20 O 3.514831 3.504893 4.564975 2.507249 2.926789 21 C 3.496112 3.837699 3.954687 3.560073 3.381872 22 H 4.134263 3.535045 3.610965 3.074260 2.609117 23 H 4.128419 4.947257 4.991093 4.629543 4.322631 11 12 13 14 15 11 H 0.000000 12 H 5.021459 0.000000 13 C 3.528045 2.192034 0.000000 14 H 4.197742 2.508478 1.125844 0.000000 15 H 4.195144 2.504853 1.125405 1.801959 0.000000 16 O 4.762032 4.762646 4.948382 4.919190 6.033902 17 C 5.145085 3.881033 4.318050 4.079229 5.360070 18 O 6.112472 3.878197 4.886038 4.657918 5.811769 19 C 3.880585 5.145458 4.701405 4.665369 5.818449 20 O 3.877586 6.112919 5.535110 5.632328 6.618197 21 C 2.192034 3.528043 1.521885 2.168284 2.167566 22 H 2.508334 4.198045 2.168275 2.256358 2.886909 23 H 2.504996 4.194836 2.167574 2.887206 2.254981 16 17 18 19 20 16 O 0.000000 17 C 1.409394 0.000000 18 O 2.241667 1.216978 0.000000 19 C 1.409394 2.272873 3.403962 0.000000 20 O 2.241667 3.403962 4.446319 1.216979 0.000000 21 C 4.948398 4.701639 5.535388 4.317981 4.885798 22 H 4.919624 4.666169 5.633209 4.079444 4.657787 23 H 6.033840 5.818627 6.618365 5.360023 5.811532 21 22 23 21 C 0.000000 22 H 1.125841 0.000000 23 H 1.125408 1.801958 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): 1.1450972 0.6660772 0.5522002 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.3162386042 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000298 0.000000 0.000142 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.903515161939E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.59D-04 Max=4.91D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.38D-05 Max=7.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.84D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.40D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.32D-08 Max=7.32D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.27D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-09 Max=1.98D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001053206 -0.000001953 0.000683833 2 6 0.000802047 0.000005227 0.000492035 3 6 0.000801769 -0.000005268 0.000491849 4 6 0.001052880 0.000001891 0.000683595 5 1 0.000109472 0.000001172 0.000069764 6 1 0.000109391 -0.000001169 0.000069722 7 6 -0.001111471 -0.000003723 -0.000764454 8 1 -0.000124306 0.000003726 -0.000081608 9 6 -0.001111505 0.000003783 -0.000764464 10 1 -0.000124317 -0.000003721 -0.000081611 11 1 0.000069318 -0.000000474 0.000042468 12 1 0.000069380 0.000000473 0.000042510 13 6 0.000456004 -0.000003213 0.000224871 14 1 0.000012535 0.000001327 0.000033921 15 1 0.000036330 0.000001018 -0.000011785 16 8 -0.000351224 0.000000012 -0.000116099 17 6 -0.000588050 0.000003310 -0.000350348 18 8 -0.000539693 0.000006160 -0.000280795 19 6 -0.000588070 -0.000003276 -0.000350337 20 8 -0.000539649 -0.000006128 -0.000280708 21 6 0.000456743 0.000003150 0.000225349 22 1 0.000012742 -0.000001246 0.000033872 23 1 0.000036468 -0.000001076 -0.000011581 ------------------------------------------------------------------- Cartesian Forces: Max 0.001111505 RMS 0.000399118 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 34 Maximum DWI gradient std dev = 0.002949683 at pt 36 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 10.35168 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.159813 -0.724584 1.539729 2 6 0 1.867153 -1.409343 0.627205 3 6 0 1.866754 1.409270 0.627825 4 6 0 1.159559 0.723908 1.540011 5 1 0 0.562786 -1.232019 2.313025 6 1 0 0.562273 1.230834 2.313441 7 6 0 -0.728249 -0.674466 -1.495698 8 1 0 -0.194723 -1.380117 -2.132925 9 6 0 -0.728247 0.674482 -1.495698 10 1 0 -0.194717 1.380130 -2.132925 11 1 0 1.877574 2.510672 0.620769 12 1 0 1.878350 -2.510738 0.619714 13 6 0 2.686789 -0.760627 -0.423549 14 1 0 2.325398 -1.127528 -1.424694 15 1 0 3.745289 -1.127209 -0.315239 16 8 0 -2.164653 0.000011 0.246055 17 6 0 -1.626763 -1.136419 -0.390775 18 8 0 -1.961315 -2.223145 0.042932 19 6 0 -1.626760 1.136438 -0.390777 20 8 0 -1.961310 2.223167 0.042926 21 6 0 2.686789 0.761248 -0.423045 22 1 0 2.325818 1.128801 -1.424097 23 1 0 3.745243 1.127767 -0.314051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342359 0.000000 3 C 2.425833 2.818613 0.000000 4 C 1.448492 2.425833 1.342359 0.000000 5 H 1.100872 2.138880 3.393617 2.186170 0.000000 6 H 2.186170 3.393618 2.138881 1.100872 2.462852 7 C 3.575068 3.432619 3.947828 3.838594 4.060051 8 H 3.968989 3.445360 4.433069 4.444261 4.512452 9 C 3.838746 3.947803 3.432681 3.575163 4.450605 10 H 4.444430 4.432921 3.445613 3.969275 5.211871 11 H 3.438975 3.920034 1.101478 2.133793 4.312787 12 H 2.133793 1.101477 3.920034 3.438975 2.496625 13 C 2.487452 1.482133 2.546821 2.896868 3.496060 14 H 3.210725 2.121249 3.295229 3.684626 4.133795 15 H 3.207445 2.120187 3.294236 3.681656 4.128812 16 O 3.640152 4.288009 4.287657 3.639882 3.637195 17 C 3.414888 3.649414 4.441029 3.866826 3.480489 18 O 3.771939 3.957375 5.309487 4.546012 3.536487 19 C 3.867201 4.441252 3.649196 3.414923 4.208829 20 O 4.546544 5.309769 3.957096 3.772117 4.843833 21 C 2.896866 2.546820 1.482133 2.487451 3.996321 22 H 3.684952 3.295510 2.121271 3.210924 4.758974 23 H 3.681325 3.293951 2.120164 3.207243 4.753752 6 7 8 9 10 6 H 0.000000 7 C 4.450299 0.000000 8 H 5.211552 1.090253 0.000000 9 C 4.060113 1.348948 2.216321 0.000000 10 H 4.512814 2.216321 2.760247 1.090253 0.000000 11 H 2.496626 4.627618 5.197641 3.826399 3.627029 12 H 4.312787 3.826385 3.626700 4.627628 5.197450 13 C 3.996323 3.580421 3.407175 3.856360 3.975913 14 H 4.758585 3.087891 2.629905 3.546411 3.625041 15 H 4.754148 4.648764 4.346451 4.965088 5.011425 16 O 3.636638 2.356242 3.383035 2.356242 3.383034 17 C 4.208153 1.497192 2.268307 2.303812 3.379181 18 O 4.842900 2.507237 2.926756 3.504865 4.564955 19 C 3.480456 2.303811 3.379181 1.497191 2.268306 20 O 3.536727 3.504865 4.564955 2.507237 2.926754 21 C 3.496060 3.856728 3.976461 3.580585 3.407313 22 H 4.133969 3.547425 3.626324 3.088502 2.630342 23 H 4.128636 4.965529 5.012097 4.649073 4.346870 11 12 13 14 15 11 H 0.000000 12 H 5.021410 0.000000 13 C 3.528006 2.191999 0.000000 14 H 4.197733 2.508530 1.125837 0.000000 15 H 4.195074 2.504746 1.125405 1.801937 0.000000 16 O 4.773199 4.773820 4.956151 4.921718 6.042606 17 C 5.157991 3.898161 4.330015 4.085174 5.372591 18 O 6.122090 3.893381 4.895042 4.661568 5.821915 19 C 3.897705 5.158370 4.712392 4.670555 5.829984 20 O 3.892762 6.122543 5.543054 5.635329 6.627109 21 C 2.191999 3.528004 1.521875 2.168266 2.167559 22 H 2.508379 4.198051 2.168256 2.256329 2.886875 23 H 2.504895 4.194751 2.167568 2.887187 2.254977 16 17 18 19 20 16 O 0.000000 17 C 1.409379 0.000000 18 O 2.241658 1.216964 0.000000 19 C 1.409379 2.272857 3.403943 0.000000 20 O 2.241658 3.403944 4.446312 1.216964 0.000000 21 C 4.956175 4.712634 5.543339 4.329956 4.894810 22 H 4.922185 4.671389 5.636242 4.085423 4.661466 23 H 6.042552 5.830170 6.627282 5.372559 5.821691 21 22 23 21 C 0.000000 22 H 1.125834 0.000000 23 H 1.125407 1.801936 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): 1.1426488 0.6610688 0.5493212 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.7794225503 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000303 0.000000 0.000146 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.906017238073E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.01D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.58D-04 Max=4.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.37D-05 Max=7.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.40D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.53D-07 Max=4.21D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.25D-08 Max=7.26D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.24D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.01D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001008471 -0.000002314 0.000650687 2 6 0.000759860 0.000005564 0.000463045 3 6 0.000759558 -0.000005603 0.000462839 4 6 0.001008111 0.000002261 0.000650422 5 1 0.000105105 0.000001180 0.000066252 6 1 0.000105016 -0.000001174 0.000066207 7 6 -0.001047263 -0.000003551 -0.000712260 8 1 -0.000116969 0.000003566 -0.000075656 9 6 -0.001047299 0.000003613 -0.000712273 10 1 -0.000116982 -0.000003560 -0.000075660 11 1 0.000065181 -0.000000462 0.000039555 12 1 0.000065249 0.000000462 0.000039602 13 6 0.000432305 -0.000003160 0.000211654 14 1 0.000012334 0.000001216 0.000032149 15 1 0.000034167 0.000001041 -0.000010978 16 8 -0.000340130 0.000000014 -0.000117151 17 6 -0.000559766 0.000003357 -0.000331583 18 8 -0.000523591 0.000005368 -0.000274449 19 6 -0.000559791 -0.000003328 -0.000331560 20 8 -0.000523566 -0.000005337 -0.000274366 21 6 0.000433118 0.000003082 0.000212182 22 1 0.000012561 -0.000001126 0.000032094 23 1 0.000034320 -0.000001107 -0.000010754 ------------------------------------------------------------------- Cartesian Forces: Max 0.001047299 RMS 0.000378720 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 37 Maximum DWI gradient std dev = 0.003020565 at pt 71 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 10.61050 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.172072 -0.724577 1.547651 2 6 0 1.876370 -1.409331 0.632806 3 6 0 1.875967 1.409257 0.633424 4 6 0 1.171814 0.723901 1.547930 5 1 0 0.577765 -1.232000 2.323023 6 1 0 0.577240 1.230815 2.323430 7 6 0 -0.740843 -0.674453 -1.504349 8 1 0 -0.210872 -1.380125 -2.144511 9 6 0 -0.740841 0.674470 -1.504349 10 1 0 -0.210868 1.380140 -2.144511 11 1 0 1.886939 2.510647 0.626441 12 1 0 1.887725 -2.510714 0.625394 13 6 0 2.692056 -0.760623 -0.421002 14 1 0 2.326896 -1.127516 -1.420770 15 1 0 3.750962 -1.127207 -0.316728 16 8 0 -2.167886 0.000011 0.245083 17 6 0 -1.633602 -1.136411 -0.394758 18 8 0 -1.966154 -2.223144 0.040427 19 6 0 -1.633599 1.136431 -0.394759 20 8 0 -1.966149 2.223166 0.040422 21 6 0 2.692068 0.761243 -0.420490 22 1 0 2.327354 1.128800 -1.420174 23 1 0 3.750932 1.127752 -0.315505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342336 0.000000 3 C 2.425804 2.818588 0.000000 4 C 1.448477 2.425804 1.342336 0.000000 5 H 1.100855 2.138844 3.393569 2.186141 0.000000 6 H 2.186141 3.393570 2.138844 1.100855 2.462815 7 C 3.602285 3.457930 3.969838 3.863943 4.086363 8 H 3.996791 3.474323 4.455611 4.469101 4.539025 9 C 3.864101 3.969818 3.457986 3.602374 4.474609 10 H 4.469275 4.455468 3.474572 3.997071 5.234890 11 H 3.438944 3.919997 1.101467 2.133778 4.312741 12 H 2.133777 1.101467 3.919997 3.438944 2.496608 13 C 2.487418 1.482120 2.546801 2.896833 3.496012 14 H 3.210530 2.121219 3.295188 3.684445 4.133565 15 H 3.207600 2.120214 3.294244 3.681787 4.128977 16 O 3.657462 4.300299 4.299944 3.657187 3.657087 17 C 3.437203 3.667462 4.455856 3.886535 3.505084 18 O 3.790236 3.972177 5.320514 4.561193 3.558670 19 C 3.886914 4.456083 3.667240 3.437232 4.229177 20 O 4.561727 5.320799 3.971895 3.790407 4.860035 21 C 2.896831 2.546800 1.482119 2.487417 3.996268 22 H 3.684789 3.295486 2.121242 3.210741 4.758778 23 H 3.681438 3.293944 2.120190 3.207387 4.753866 6 7 8 9 10 6 H 0.000000 7 C 4.474291 0.000000 8 H 5.234560 1.090252 0.000000 9 C 4.086411 1.348923 2.216311 0.000000 10 H 4.539373 2.216311 2.760265 1.090252 0.000000 11 H 2.496609 4.646544 5.217000 3.849291 3.654725 12 H 4.312741 3.849289 3.654410 4.646565 5.216820 13 C 3.996271 3.600814 3.432384 3.875296 3.997539 14 H 4.758367 3.102140 2.651014 3.558812 3.640382 15 H 4.754284 4.668162 4.370456 4.983250 5.032263 16 O 3.656517 2.356239 3.383022 2.356239 3.383021 17 C 4.228490 1.497203 2.268302 2.303802 3.379177 18 O 4.859093 2.507222 2.926713 3.504839 4.564936 19 C 3.505035 2.303802 3.379177 1.497202 2.268301 20 O 3.558892 3.504838 4.564936 2.507222 2.926711 21 C 3.496011 3.875674 3.998095 3.600992 3.432538 22 H 4.133749 3.559865 3.641697 3.102792 2.651491 23 H 4.128792 4.983707 5.032951 4.668495 4.370906 11 12 13 14 15 11 H 0.000000 12 H 5.021361 0.000000 13 C 3.527968 2.191965 0.000000 14 H 4.197721 2.508564 1.125828 0.000000 15 H 4.195012 2.504663 1.125406 1.801909 0.000000 16 O 4.784384 4.785014 4.963997 4.924372 6.051364 17 C 5.170889 3.915248 4.342030 4.091249 5.385137 18 O 6.131763 3.908614 4.904162 4.665380 5.832157 19 C 3.914781 5.171277 4.723431 4.675861 5.841545 20 O 3.907986 6.132223 5.551107 5.638474 6.636107 21 C 2.191965 3.527966 1.521866 2.168253 2.167549 22 H 2.508405 4.198058 2.168242 2.256316 2.886836 23 H 2.504821 4.194671 2.167558 2.887165 2.254959 16 17 18 19 20 16 O 0.000000 17 C 1.409365 0.000000 18 O 2.241651 1.216950 0.000000 19 C 1.409365 2.272841 3.403928 0.000000 20 O 2.241652 3.403928 4.446311 1.216950 0.000000 21 C 4.964031 4.723682 5.551400 4.341984 4.903941 22 H 4.924878 4.676733 5.639423 4.091538 4.665313 23 H 6.051319 5.841739 6.636284 5.385122 5.831949 21 22 23 21 C 0.000000 22 H 1.125825 0.000000 23 H 1.125409 1.801907 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): 1.1402624 0.6560916 0.5464295 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.2455804301 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000309 0.000000 0.000149 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.908387784310E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.58D-04 Max=4.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.36D-05 Max=7.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.82D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.50D-07 Max=4.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.19D-08 Max=7.22D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.15D-09 Max=2.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000963142 -0.000002617 0.000616762 2 6 0.000719697 0.000005814 0.000435202 3 6 0.000719366 -0.000005850 0.000434977 4 6 0.000962749 0.000002572 0.000616469 5 1 0.000100575 0.000001182 0.000062638 6 1 0.000100476 -0.000001174 0.000062589 7 6 -0.000985605 -0.000003378 -0.000662522 8 1 -0.000109910 0.000003411 -0.000070013 9 6 -0.000985655 0.000003445 -0.000662540 10 1 -0.000109924 -0.000003405 -0.000070016 11 1 0.000061330 -0.000000453 0.000036839 12 1 0.000061403 0.000000453 0.000036892 13 6 0.000410666 -0.000003102 0.000199466 14 1 0.000012227 0.000001121 0.000030463 15 1 0.000032195 0.000001051 -0.000010144 16 8 -0.000329788 0.000000008 -0.000117620 17 6 -0.000532491 0.000003380 -0.000313214 18 8 -0.000507167 0.000004695 -0.000266832 19 6 -0.000532523 -0.000003346 -0.000313206 20 8 -0.000507159 -0.000004670 -0.000266746 21 6 0.000411558 0.000003010 0.000200049 22 1 0.000012475 -0.000001020 0.000030403 23 1 0.000032364 -0.000001126 -0.000009896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985655 RMS 0.000358889 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 35 Maximum DWI gradient std dev = 0.003094221 at pt 71 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 10.86933 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.184426 -0.724570 1.555579 2 6 0 1.885598 -1.409318 0.638362 3 6 0 1.885190 1.409243 0.638976 4 6 0 1.184162 0.723893 1.555854 5 1 0 0.592866 -1.231984 2.333031 6 1 0 0.592326 1.230798 2.333427 7 6 0 -0.753361 -0.674442 -1.512850 8 1 0 -0.226892 -1.380137 -2.155866 9 6 0 -0.753360 0.674459 -1.512851 10 1 0 -0.226890 1.380153 -2.155867 11 1 0 1.896257 2.510622 0.632022 12 1 0 1.897055 -2.510690 0.630984 13 6 0 2.697352 -0.760619 -0.418465 14 1 0 2.328486 -1.127510 -1.416860 15 1 0 3.756646 -1.127199 -0.318177 16 8 0 -2.171199 0.000011 0.244050 17 6 0 -1.640476 -1.136403 -0.398730 18 8 0 -1.971103 -2.223146 0.037859 19 6 0 -1.640474 1.136424 -0.398731 20 8 0 -1.971098 2.223168 0.037855 21 6 0 2.697375 0.761238 -0.417946 22 1 0 2.328989 1.128809 -1.416264 23 1 0 3.756633 1.127729 -0.316913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342315 0.000000 3 C 2.425776 2.818561 0.000000 4 C 1.448463 2.425777 1.342315 0.000000 5 H 1.100838 2.138809 3.393524 2.186113 0.000000 6 H 2.186113 3.393525 2.138809 1.100838 2.462782 7 C 3.629433 3.483082 3.991748 3.889252 4.112661 8 H 4.024477 3.503024 4.478022 4.493872 4.565539 9 C 3.889416 3.991734 3.483133 3.629515 4.498628 10 H 4.494052 4.477887 3.503267 4.024751 5.257895 11 H 3.438914 3.919960 1.101457 2.133763 4.312698 12 H 2.133763 1.101456 3.919960 3.438914 2.496590 13 C 2.487387 1.482107 2.546780 2.896801 3.495966 14 H 3.210394 2.121204 3.295162 3.684318 4.133397 15 H 3.207708 2.120232 3.294242 3.681876 4.129091 16 O 3.674962 4.312690 4.312331 3.674682 3.677188 17 C 3.459625 3.685544 4.470735 3.906364 3.529797 18 O 3.808749 3.987112 5.331660 4.576576 3.581083 19 C 3.906749 4.470967 3.685319 3.459647 4.249669 20 O 4.577115 5.331948 3.986826 3.808913 4.876456 21 C 2.896799 2.546779 1.482106 2.487387 3.996219 22 H 3.684682 3.295477 2.121229 3.210618 4.758642 23 H 3.681506 3.293924 2.120206 3.207483 4.753932 6 7 8 9 10 6 H 0.000000 7 C 4.498295 0.000000 8 H 5.257552 1.090250 0.000000 9 C 4.112692 1.348901 2.216304 0.000000 10 H 4.565872 2.216304 2.760291 1.090250 0.000000 11 H 2.496591 4.665360 5.236229 3.872008 3.682125 12 H 4.312698 3.872020 3.681825 4.665394 5.236062 13 C 3.996222 3.621122 3.457393 3.894167 4.019037 14 H 4.758206 3.116450 2.672060 3.571285 3.655742 15 H 4.754375 4.687472 4.394276 5.001337 5.052968 16 O 3.676603 2.356236 3.383007 2.356236 3.383006 17 C 4.248968 1.497213 2.268293 2.303793 3.379174 18 O 4.875503 2.507205 2.926664 3.504813 4.564918 19 C 3.529730 2.303793 3.379173 1.497212 2.268292 20 O 3.581284 3.504813 4.564918 2.507204 2.926662 21 C 3.495965 3.894557 4.019601 3.621315 3.457565 22 H 4.133592 3.572383 3.657095 3.117152 2.672584 23 H 4.128894 5.001813 5.053674 4.687831 4.394762 11 12 13 14 15 11 H 0.000000 12 H 5.021313 0.000000 13 C 3.527931 2.191933 0.000000 14 H 4.197707 2.508583 1.125817 0.000000 15 H 4.194958 2.504603 1.125408 1.801874 0.000000 16 O 4.795612 4.796252 4.971949 4.927179 6.060203 17 C 5.183795 3.932315 4.354119 4.097478 5.397731 18 O 6.141504 3.923917 4.913419 4.669378 5.842514 19 C 3.931837 5.184194 4.734542 4.681305 5.853152 20 O 3.923277 6.141972 5.559284 5.641778 6.645207 21 C 2.191933 3.527929 1.521857 2.168243 2.167534 22 H 2.508414 4.198064 2.168232 2.256319 2.886793 23 H 2.504770 4.194596 2.167544 2.887142 2.254928 16 17 18 19 20 16 O 0.000000 17 C 1.409351 0.000000 18 O 2.241647 1.216936 0.000000 19 C 1.409351 2.272827 3.403915 0.000000 20 O 2.241647 3.403915 4.446314 1.216936 0.000000 21 C 4.971994 4.734804 5.559586 4.354086 4.913211 22 H 4.927729 4.682223 5.642771 4.097812 4.669350 23 H 6.060167 5.853356 6.645389 5.397735 5.842325 21 22 23 21 C 0.000000 22 H 1.125813 0.000000 23 H 1.125411 1.801872 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): 1.1379411 0.6511439 0.5435236 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.7145938441 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000315 0.000000 0.000153 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.910630680100E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.14D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.57D-04 Max=4.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.35D-05 Max=7.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.51D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.80D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.47D-07 Max=4.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.13D-08 Max=7.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.18D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=2.08D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000917511 -0.000002869 0.000582401 2 6 0.000681424 0.000005982 0.000408468 3 6 0.000681062 -0.000006014 0.000408219 4 6 0.000917085 0.000002831 0.000582083 5 1 0.000095928 0.000001178 0.000058968 6 1 0.000095817 -0.000001166 0.000058915 7 6 -0.000926557 -0.000003209 -0.000615256 8 1 -0.000103140 0.000003263 -0.000064677 9 6 -0.000926612 0.000003279 -0.000615275 10 1 -0.000103156 -0.000003257 -0.000064681 11 1 0.000057735 -0.000000446 0.000034303 12 1 0.000057816 0.000000446 0.000034362 13 6 0.000390947 -0.000003036 0.000188247 14 1 0.000012210 0.000001040 0.000028854 15 1 0.000030405 0.000001049 -0.000009278 16 8 -0.000320072 0.000000006 -0.000117525 17 6 -0.000506222 0.000003368 -0.000295319 18 8 -0.000490457 0.000004134 -0.000258128 19 6 -0.000506259 -0.000003335 -0.000295304 20 8 -0.000490471 -0.000004114 -0.000258049 21 6 0.000391930 0.000002930 0.000188892 22 1 0.000012482 -0.000000925 0.000028785 23 1 0.000030595 -0.000001134 -0.000009006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926612 RMS 0.000339653 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 35 Maximum DWI gradient std dev = 0.003169620 at pt 71 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 11.12815 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.196862 -0.724563 1.563494 2 6 0 1.894846 -1.409305 0.643873 3 6 0 1.894434 1.409230 0.644482 4 6 0 1.196592 0.723886 1.563763 5 1 0 0.608061 -1.231970 2.343019 6 1 0 0.607505 1.230784 2.343403 7 6 0 -0.765807 -0.674431 -1.521201 8 1 0 -0.242785 -1.380153 -2.166992 9 6 0 -0.765807 0.674449 -1.521203 10 1 0 -0.242785 1.380170 -2.166994 11 1 0 1.905546 2.510598 0.637519 12 1 0 1.906357 -2.510667 0.636491 13 6 0 2.702694 -0.760615 -0.415933 14 1 0 2.330191 -1.127509 -1.412960 15 1 0 3.762360 -1.127188 -0.319572 16 8 0 -2.174603 0.000011 0.242956 17 6 0 -1.647390 -1.136396 -0.402689 18 8 0 -1.976163 -2.223150 0.035235 19 6 0 -1.647389 1.136417 -0.402690 20 8 0 -1.976159 2.223172 0.035232 21 6 0 2.702732 0.761234 -0.415404 22 1 0 2.330746 1.128825 -1.412363 23 1 0 3.762367 1.127699 -0.318261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342295 0.000000 3 C 2.425749 2.818534 0.000000 4 C 1.448449 2.425750 1.342295 0.000000 5 H 1.100821 2.138775 3.393481 2.186087 0.000000 6 H 2.186088 3.393482 2.138776 1.100821 2.462753 7 C 3.656491 3.508085 4.013566 3.914500 4.138908 8 H 4.052024 3.531469 4.500305 4.518553 4.591960 9 C 3.914672 4.013559 3.508130 3.656565 4.522627 10 H 4.518741 4.500179 3.531706 4.052291 5.280855 11 H 3.438885 3.919923 1.101447 2.133749 4.312657 12 H 2.133749 1.101447 3.919922 3.438885 2.496572 13 C 2.487360 1.482094 2.546760 2.896771 3.495922 14 H 3.210308 2.121201 3.295147 3.684236 4.133282 15 H 3.207776 2.120242 3.294231 3.681928 4.129161 16 O 3.692641 4.325196 4.324833 3.692354 3.697466 17 C 3.482133 3.703675 4.485677 3.926298 3.554590 18 O 3.827457 4.002187 5.342929 4.592145 3.603682 19 C 3.926689 4.485914 3.703445 3.482147 4.270273 20 O 4.592688 5.343221 4.001897 3.827612 4.893064 21 C 2.896769 2.546760 1.482094 2.487359 3.996173 22 H 3.684625 3.295484 2.121228 3.210547 4.758559 23 H 3.681534 3.293892 2.120214 3.207536 4.753955 6 7 8 9 10 6 H 0.000000 7 C 4.522278 0.000000 8 H 5.280497 1.090248 0.000000 9 C 4.138921 1.348880 2.216300 0.000000 10 H 4.592275 2.216300 2.760323 1.090248 0.000000 11 H 2.496573 4.684081 5.255335 3.894566 3.709243 12 H 4.312657 3.894594 3.708960 4.684129 5.255183 13 C 3.996176 3.641366 3.482223 3.912995 4.040423 14 H 4.758094 3.130847 2.693065 3.583849 3.671134 15 H 4.754427 4.706718 4.417933 5.019373 5.073558 16 O 3.696863 2.356232 3.382991 2.356232 3.382990 17 C 4.269557 1.497221 2.268281 2.303784 3.379171 18 O 4.892099 2.507187 2.926610 3.504788 4.564902 19 C 3.554501 2.303784 3.379171 1.497221 2.268280 20 O 3.603860 3.504788 4.564901 2.507186 2.926608 21 C 3.495922 3.913398 4.040998 3.641577 3.482416 22 H 4.133489 3.584999 3.672532 3.131604 2.693641 23 H 4.128951 5.019870 5.074284 4.707108 4.418461 11 12 13 14 15 11 H 0.000000 12 H 5.021265 0.000000 13 C 3.527895 2.191901 0.000000 14 H 4.197691 2.508587 1.125803 0.000000 15 H 4.194910 2.504560 1.125412 1.801833 0.000000 16 O 4.806905 4.807557 4.980031 4.930165 6.069147 17 C 5.196725 3.949384 4.366305 4.103886 5.410396 18 O 6.151323 3.939307 4.922831 4.673584 5.853005 19 C 3.948892 5.197136 4.745748 4.686912 5.864827 20 O 3.938654 6.151802 5.567602 5.645261 6.654426 21 C 2.191901 3.527893 1.521849 2.168237 2.167517 22 H 2.508408 4.198072 2.168225 2.256334 2.886746 23 H 2.504738 4.194524 2.167527 2.887118 2.254887 16 17 18 19 20 16 O 0.000000 17 C 1.409338 0.000000 18 O 2.241645 1.216923 0.000000 19 C 1.409337 2.272813 3.403903 0.000000 20 O 2.241645 3.403904 4.446322 1.216923 0.000000 21 C 4.980089 4.746022 5.567915 4.366288 4.922637 22 H 4.930768 4.687882 5.646303 4.104272 4.673602 23 H 6.069123 5.865043 6.654613 5.410421 5.852837 21 22 23 21 C 0.000000 22 H 1.125799 0.000000 23 H 1.125416 1.801832 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): 1.1356878 0.6462240 0.5406025 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.1863366200 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000321 0.000000 0.000156 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.912749992692E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.20D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.57D-04 Max=4.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.35D-05 Max=8.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.56D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.45D-07 Max=4.39D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.08D-08 Max=7.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.16D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.10D-09 Max=2.11D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000871859 -0.000003054 0.000547935 2 6 0.000644943 0.000006072 0.000382807 3 6 0.000644549 -0.000006102 0.000382537 4 6 0.000871389 0.000003025 0.000547582 5 1 0.000091198 0.000001165 0.000055282 6 1 0.000091076 -0.000001151 0.000055225 7 6 -0.000870157 -0.000003042 -0.000570466 8 1 -0.000096669 0.000003119 -0.000059646 9 6 -0.000870224 0.000003116 -0.000570490 10 1 -0.000096687 -0.000003114 -0.000059651 11 1 0.000054371 -0.000000439 0.000031928 12 1 0.000054460 0.000000438 0.000031991 13 6 0.000373020 -0.000002961 0.000177940 14 1 0.000012280 0.000000970 0.000027312 15 1 0.000028793 0.000001034 -0.000008380 16 8 -0.000310869 0.000000003 -0.000116874 17 6 -0.000480948 0.000003329 -0.000277926 18 8 -0.000473518 0.000003671 -0.000248532 19 6 -0.000480997 -0.000003299 -0.000277920 20 8 -0.000473554 -0.000003654 -0.000248459 21 6 0.000374101 0.000002841 0.000178652 22 1 0.000012579 -0.000000841 0.000027234 23 1 0.000029005 -0.000001129 -0.000008080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871859 RMS 0.000321039 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 37 Maximum DWI gradient std dev = 0.003244618 at pt 71 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 11.38697 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.209364 -0.724556 1.571376 2 6 0 1.904123 -1.409292 0.649337 3 6 0 1.903705 1.409216 0.649942 4 6 0 1.209087 0.723879 1.571640 5 1 0 0.623324 -1.231957 2.352959 6 1 0 0.622747 1.230771 2.353329 7 6 0 -0.778187 -0.674421 -1.529404 8 1 0 -0.258552 -1.380171 -2.177891 9 6 0 -0.778188 0.674440 -1.529406 10 1 0 -0.258555 1.380190 -2.177894 11 1 0 1.914818 2.510575 0.642936 12 1 0 1.915645 -2.510643 0.641921 13 6 0 2.708102 -0.760611 -0.413396 14 1 0 2.332037 -1.127512 -1.409065 15 1 0 3.768121 -1.127174 -0.320900 16 8 0 -2.178105 0.000011 0.241804 17 6 0 -1.654349 -1.136390 -0.406633 18 8 0 -1.981336 -2.223155 0.032563 19 6 0 -1.654349 1.136411 -0.406634 20 8 0 -1.981332 2.223177 0.032561 21 6 0 2.708157 0.761229 -0.412856 22 1 0 2.332653 1.128848 -1.408467 23 1 0 3.768152 1.127662 -0.319533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342277 0.000000 3 C 2.425723 2.818507 0.000000 4 C 1.448435 2.425724 1.342277 0.000000 5 H 1.100805 2.138743 3.393440 2.186063 0.000000 6 H 2.186064 3.393441 2.138743 1.100805 2.462728 7 C 3.683437 3.532950 4.035299 3.939667 4.165071 8 H 4.079412 3.559667 4.522463 4.543123 4.618253 9 C 3.939848 4.035300 3.532987 3.683502 4.546574 10 H 4.543321 4.522346 3.559897 4.079672 5.303739 11 H 3.438857 3.919886 1.101437 2.133736 4.312619 12 H 2.133735 1.101437 3.919885 3.438857 2.496554 13 C 2.487335 1.482083 2.546741 2.896744 3.495881 14 H 3.210264 2.121209 3.295142 3.684192 4.133211 15 H 3.207810 2.120245 3.294215 3.681950 4.129195 16 O 3.710486 4.337834 4.337466 3.710191 3.717893 17 C 3.504708 3.721864 4.500690 3.946319 3.579423 18 O 3.846337 4.017409 5.354327 4.607881 3.626425 19 C 3.946716 4.500933 3.721629 3.504713 4.290957 20 O 4.608430 5.354624 4.017114 3.846483 4.909830 21 C 2.896742 2.546740 1.482082 2.487334 3.996130 22 H 3.684610 3.295504 2.121238 3.210520 4.758522 23 H 3.681528 3.293850 2.120216 3.207552 4.753942 6 7 8 9 10 6 H 0.000000 7 C 4.546206 0.000000 8 H 5.303362 1.090246 0.000000 9 C 4.165063 1.348861 2.216299 0.000000 10 H 4.618549 2.216299 2.760361 1.090246 0.000000 11 H 2.496555 4.702716 5.274325 3.916981 3.736095 12 H 4.312619 3.917026 3.735832 4.702781 5.274190 13 C 3.996132 3.661572 3.506898 3.931802 4.061716 14 H 4.758022 3.145356 2.714052 3.596528 3.686575 15 H 4.754448 4.725927 4.441455 5.037383 5.094057 16 O 3.717268 2.356228 3.382973 2.356227 3.382972 17 C 4.290222 1.497228 2.268267 2.303776 3.379169 18 O 4.908850 2.507167 2.926553 3.504764 4.564886 19 C 3.579311 2.303776 3.379169 1.497228 2.268266 20 O 3.626577 3.504764 4.564886 2.507166 2.926550 21 C 3.495881 3.932221 4.062302 3.661804 3.507114 22 H 4.133434 3.597739 3.688025 3.146179 2.714691 23 H 4.128970 5.037905 5.094807 4.726352 4.442031 11 12 13 14 15 11 H 0.000000 12 H 5.021218 0.000000 13 C 3.527860 2.191870 0.000000 14 H 4.197672 2.508581 1.125788 0.000000 15 H 4.194869 2.504532 1.125417 1.801788 0.000000 16 O 4.818284 4.818949 4.988272 4.933362 6.078223 17 C 5.209693 3.966472 4.378611 4.110502 5.423156 18 O 6.161231 3.954798 4.932417 4.678024 5.863648 19 C 3.965965 5.210118 4.757070 4.692705 5.876593 20 O 3.954130 6.161721 5.576079 5.648943 6.663782 21 C 2.191870 3.527858 1.521840 2.168234 2.167497 22 H 2.508388 4.198081 2.168221 2.256360 2.886694 23 H 2.504723 4.194454 2.167509 2.887095 2.254836 16 17 18 19 20 16 O 0.000000 17 C 1.409325 0.000000 18 O 2.241644 1.216910 0.000000 19 C 1.409325 2.272800 3.403894 0.000000 20 O 2.241644 3.403895 4.446332 1.216911 0.000000 21 C 4.988345 4.757358 5.576404 4.378613 4.932240 22 H 4.934025 4.693736 5.650043 4.110950 4.678096 23 H 6.078213 5.876822 6.663974 5.423207 5.863504 21 22 23 21 C 0.000000 22 H 1.125783 0.000000 23 H 1.125421 1.801787 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): 1.1335048 0.6413303 0.5376650 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.6606792934 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000329 0.000000 0.000159 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.914749969351E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.25D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.34D-05 Max=8.13D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.61D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.78D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.44D-07 Max=4.39D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.02D-08 Max=7.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.15D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.06D-09 Max=2.13D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000826438 -0.000003183 0.000513638 2 6 0.000610173 0.000006086 0.000358205 3 6 0.000609738 -0.000006111 0.000357910 4 6 0.000825925 0.000003163 0.000513254 5 1 0.000086422 0.000001145 0.000051615 6 1 0.000086288 -0.000001128 0.000051555 7 6 -0.000816444 -0.000002882 -0.000528145 8 1 -0.000090503 0.000002983 -0.000054918 9 6 -0.000816519 0.000002959 -0.000528173 10 1 -0.000090523 -0.000002977 -0.000054923 11 1 0.000051218 -0.000000430 0.000029698 12 1 0.000051313 0.000000429 0.000029767 13 6 0.000356756 -0.000002876 0.000168486 14 1 0.000012430 0.000000907 0.000025828 15 1 0.000027350 0.000001010 -0.000007454 16 8 -0.000302077 0.000000001 -0.000115690 17 6 -0.000456673 0.000003268 -0.000261078 18 8 -0.000456409 0.000003287 -0.000238230 19 6 -0.000456734 -0.000003238 -0.000261078 20 8 -0.000456470 -0.000003275 -0.000238163 21 6 0.000357955 0.000002738 0.000169276 22 1 0.000012759 -0.000000761 0.000025739 23 1 0.000027588 -0.000001117 -0.000007120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826438 RMS 0.000303075 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 39 Maximum DWI gradient std dev = 0.003316490 at pt 71 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 11.64580 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.221919 -0.724550 1.579207 2 6 0 1.913436 -1.409278 0.654753 3 6 0 1.913012 1.409202 0.655352 4 6 0 1.221634 0.723873 1.579465 5 1 0 0.638624 -1.231946 2.362821 6 1 0 0.638025 1.230761 2.363175 7 6 0 -0.790503 -0.674412 -1.537460 8 1 0 -0.274198 -1.380191 -2.188564 9 6 0 -0.790506 0.674432 -1.537462 10 1 0 -0.274204 1.380212 -2.188569 11 1 0 1.924089 2.510552 0.648278 12 1 0 1.924934 -2.510621 0.647277 13 6 0 2.713597 -0.760608 -0.410848 14 1 0 2.334051 -1.127518 -1.405172 15 1 0 3.773950 -1.127158 -0.322141 16 8 0 -2.181715 0.000011 0.240593 17 6 0 -1.661359 -1.136384 -0.410559 18 8 0 -1.986620 -2.223161 0.029852 19 6 0 -1.661359 1.136405 -0.410560 20 8 0 -1.986617 2.223184 0.029850 21 6 0 2.713672 0.761224 -0.410295 22 1 0 2.334739 1.128878 -1.404574 23 1 0 3.774009 1.127620 -0.320710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342261 0.000000 3 C 2.425698 2.818480 0.000000 4 C 1.448422 2.425699 1.342261 0.000000 5 H 1.100789 2.138712 3.393402 2.186041 0.000000 6 H 2.186041 3.393403 2.138712 1.100789 2.462707 7 C 3.710252 3.557684 4.056953 3.964734 4.191115 8 H 4.106620 3.587623 4.544498 4.567564 4.644387 9 C 3.964925 4.056964 3.557714 3.710307 4.570437 10 H 4.567772 4.544393 3.587846 4.106871 5.326516 11 H 3.438830 3.919850 1.101428 2.133723 4.312583 12 H 2.133723 1.101428 3.919849 3.438830 2.496536 13 C 2.487312 1.482072 2.546722 2.896719 3.495842 14 H 3.210256 2.121226 3.295145 3.684179 4.133177 15 H 3.207816 2.120243 3.294193 3.681948 4.129198 16 O 3.728485 4.350619 4.350245 3.728181 3.738434 17 C 3.527331 3.740123 4.515783 3.966408 3.604260 18 O 3.865367 4.032784 5.365859 4.623765 3.649269 19 C 3.966814 4.516033 3.739882 3.527326 4.311688 20 O 4.624321 5.366163 4.032484 3.865503 4.926720 21 C 2.896717 2.546721 1.482071 2.487312 3.996089 22 H 3.684631 3.295536 2.121257 3.210532 4.758525 23 H 3.681491 3.293799 2.120211 3.207537 4.753896 6 7 8 9 10 6 H 0.000000 7 C 4.570046 0.000000 8 H 5.326119 1.090244 0.000000 9 C 4.191082 1.348844 2.216300 0.000000 10 H 4.644660 2.216300 2.760403 1.090244 0.000000 11 H 2.496537 4.721277 5.293205 3.939266 3.762694 12 H 4.312583 3.939333 3.762453 4.721362 5.293091 13 C 3.996092 3.681766 3.531441 3.950612 4.082934 14 H 4.757985 3.160007 2.735052 3.609346 3.702082 15 H 4.754443 4.745126 4.464870 5.055392 5.114490 16 O 3.737784 2.356223 3.382955 2.356223 3.382954 17 C 4.310932 1.497235 2.268251 2.303769 3.379167 18 O 4.925722 2.507147 2.926493 3.504741 4.564872 19 C 3.604119 2.303769 3.379167 1.497235 2.268249 20 O 3.649391 3.504741 4.564871 2.507146 2.926490 21 C 3.495842 3.951050 4.083535 3.682023 3.531685 22 H 4.133418 3.610630 3.703595 3.160907 2.735763 23 H 4.128955 5.055944 5.115268 4.745593 4.465504 11 12 13 14 15 11 H 0.000000 12 H 5.021172 0.000000 13 C 3.527826 2.191840 0.000000 14 H 4.197651 2.508565 1.125770 0.000000 15 H 4.194834 2.504516 1.125423 1.801740 0.000000 16 O 4.829767 4.830449 4.996699 4.936802 6.087457 17 C 5.222711 3.983597 4.391064 4.117358 5.436036 18 O 6.171235 3.970404 4.942198 4.682727 5.874462 19 C 3.983071 5.223152 4.768532 4.698713 5.888474 20 O 3.969718 6.171739 5.584733 5.652846 6.673292 21 C 2.191840 3.527823 1.521832 2.168234 2.167476 22 H 2.508357 4.198092 2.168220 2.256395 2.886639 23 H 2.504723 4.194386 2.167488 2.887072 2.254778 16 17 18 19 20 16 O 0.000000 17 C 1.409313 0.000000 18 O 2.241644 1.216899 0.000000 19 C 1.409312 2.272788 3.403886 0.000000 20 O 2.241645 3.403887 4.446345 1.216899 0.000000 21 C 4.996790 4.768837 5.585072 4.391088 4.942041 22 H 4.937537 4.699816 5.654015 4.117878 4.682862 23 H 6.087463 5.888718 6.673490 5.436117 5.874348 21 22 23 21 C 0.000000 22 H 1.125766 0.000000 23 H 1.125427 1.801738 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): 1.1313946 0.6364614 0.5347101 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.1374909244 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000337 0.000000 0.000162 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.916635026650E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.30D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.34D-05 Max=8.26D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.43D-07 Max=4.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.97D-08 Max=6.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.15D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.02D-09 Max=2.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000781484 -0.000003258 0.000479765 2 6 0.000577038 0.000006028 0.000334646 3 6 0.000576570 -0.000006049 0.000334333 4 6 0.000780916 0.000003247 0.000479341 5 1 0.000081634 0.000001117 0.000048000 6 1 0.000081484 -0.000001096 0.000047934 7 6 -0.000765434 -0.000002728 -0.000488275 8 1 -0.000084649 0.000002852 -0.000050487 9 6 -0.000765517 0.000002808 -0.000488306 10 1 -0.000084671 -0.000002846 -0.000050492 11 1 0.000048254 -0.000000419 0.000027602 12 1 0.000048361 0.000000419 0.000027678 13 6 0.000342038 -0.000002776 0.000159825 14 1 0.000012654 0.000000850 0.000024396 15 1 0.000026071 0.000000975 -0.000006498 16 8 -0.000293599 -0.000000002 -0.000113987 17 6 -0.000433388 0.000003183 -0.000244816 18 8 -0.000439210 0.000002976 -0.000227384 19 6 -0.000433462 -0.000003155 -0.000244818 20 8 -0.000439297 -0.000002967 -0.000227329 21 6 0.000343370 0.000002619 0.000160706 22 1 0.000013016 -0.000000685 0.000024295 23 1 0.000026338 -0.000001094 -0.000006129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781484 RMS 0.000285784 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 46 Maximum DWI gradient std dev = 0.003383067 at pt 95 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 11.90462 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.234511 -0.724543 1.586968 2 6 0 1.922792 -1.409265 0.660120 3 6 0 1.922360 1.409188 0.660712 4 6 0 1.234216 0.723866 1.587219 5 1 0 0.653933 -1.231937 2.372578 6 1 0 0.653307 1.230752 2.372912 7 6 0 -0.802763 -0.674403 -1.545368 8 1 0 -0.289726 -1.380213 -2.199016 9 6 0 -0.802767 0.674425 -1.545371 10 1 0 -0.289737 1.380236 -2.199022 11 1 0 1.933370 2.510529 0.653548 12 1 0 1.934237 -2.510599 0.652564 13 6 0 2.719200 -0.760604 -0.408280 14 1 0 2.336264 -1.127525 -1.401279 15 1 0 3.779868 -1.127141 -0.323278 16 8 0 -2.185440 0.000011 0.239327 17 6 0 -1.668422 -1.136378 -0.414464 18 8 0 -1.992017 -2.223168 0.027108 19 6 0 -1.668424 1.136399 -0.414466 20 8 0 -1.992015 2.223191 0.027107 21 6 0 2.719298 0.761220 -0.407712 22 1 0 2.337036 1.128914 -1.400678 23 1 0 3.779959 1.127572 -0.321770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342245 0.000000 3 C 2.425674 2.818453 0.000000 4 C 1.448410 2.425675 1.342246 0.000000 5 H 1.100773 2.138682 3.393366 2.186020 0.000000 6 H 2.186020 3.393367 2.138683 1.100773 2.462689 7 C 3.736915 3.582297 4.078534 3.989680 4.217003 8 H 4.133628 3.615347 4.566413 4.591854 4.670326 9 C 3.989883 4.078557 3.582317 3.736959 4.594183 10 H 4.592074 4.566321 3.615562 4.133869 5.349157 11 H 3.438804 3.919814 1.101419 2.133711 4.312549 12 H 2.133711 1.101419 3.919813 3.438804 2.496518 13 C 2.487291 1.482061 2.546703 2.896696 3.495805 14 H 3.210276 2.121250 3.295154 3.684193 4.133175 15 H 3.207798 2.120235 3.294168 3.681925 4.129176 16 O 3.746623 4.363564 4.363183 3.746308 3.759056 17 C 3.549981 3.758459 4.530963 3.986546 3.629059 18 O 3.884524 4.048317 5.377529 4.639778 3.672169 19 C 3.986964 4.531222 3.758211 3.549964 4.332433 20 O 4.640343 5.377840 4.048011 3.884648 4.943702 21 C 2.896694 2.546702 1.482061 2.487291 3.996051 22 H 3.684685 3.295579 2.121283 3.210578 4.758563 23 H 3.681429 3.293740 2.120201 3.207495 4.753823 6 7 8 9 10 6 H 0.000000 7 C 4.593765 0.000000 8 H 5.348735 1.090242 0.000000 9 C 4.216941 1.348829 2.216303 0.000000 10 H 4.670573 2.216303 2.760448 1.090242 0.000000 11 H 2.496519 4.739773 5.311981 3.961435 3.789053 12 H 4.312549 3.961526 3.788837 4.739882 5.311891 13 C 3.996053 3.701976 3.555880 3.969450 4.104101 14 H 4.757975 3.174834 2.756095 3.622334 3.717679 15 H 4.754417 4.764346 4.488211 5.073431 5.134885 16 O 3.758376 2.356219 3.382937 2.356218 3.382936 17 C 4.331651 1.497241 2.268233 2.303761 3.379166 18 O 4.942682 2.507126 2.926431 3.504719 4.564859 19 C 3.628886 2.303761 3.379166 1.497240 2.268232 20 O 3.672256 3.504719 4.564858 2.507125 2.926428 21 C 3.495805 3.969911 4.104720 3.702262 3.556158 22 H 4.133437 3.623704 3.719266 3.175824 2.756891 23 H 4.128911 5.074017 5.135696 4.764863 4.488912 11 12 13 14 15 11 H 0.000000 12 H 5.021128 0.000000 13 C 3.527792 2.191811 0.000000 14 H 4.197627 2.508543 1.125752 0.000000 15 H 4.194805 2.504511 1.125430 1.801688 0.000000 16 O 4.841371 4.842072 5.005339 4.940519 6.096876 17 C 5.235789 4.000773 4.403688 4.124487 5.449062 18 O 6.181342 3.986136 4.952194 4.687723 5.885466 19 C 4.000226 5.236250 4.780157 4.704964 5.900494 20 O 3.985429 6.181862 5.593581 5.656995 6.682974 21 C 2.191811 3.527790 1.521824 2.168236 2.167452 22 H 2.508317 4.198107 2.168221 2.256439 2.886580 23 H 2.504736 4.194318 2.167465 2.887050 2.254714 16 17 18 19 20 16 O 0.000000 17 C 1.409301 0.000000 18 O 2.241646 1.216887 0.000000 19 C 1.409301 2.272777 3.403880 0.000000 20 O 2.241646 3.403880 4.446360 1.216887 0.000000 21 C 5.005452 4.780482 5.593937 4.403738 4.952060 22 H 4.941339 4.706152 5.658245 4.125092 4.687932 23 H 6.096901 5.900756 6.683180 5.449179 5.885387 21 22 23 21 C 0.000000 22 H 1.125746 0.000000 23 H 1.125434 1.801686 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): 1.1293594 0.6316158 0.5317369 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.6166425083 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000345 0.000000 0.000165 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.918409731094E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.34D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.33D-05 Max=8.37D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.42D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.92D-08 Max=6.93D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.14D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.85D-09 Max=2.17D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000737199 -0.000003269 0.000446535 2 6 0.000545493 0.000005899 0.000312123 3 6 0.000544972 -0.000005915 0.000311779 4 6 0.000736578 0.000003265 0.000446068 5 1 0.000076859 0.000001080 0.000044461 6 1 0.000076694 -0.000001054 0.000044392 7 6 -0.000717127 -0.000002584 -0.000450819 8 1 -0.000079107 0.000002727 -0.000046346 9 6 -0.000717224 0.000002666 -0.000450858 10 1 -0.000079132 -0.000002721 -0.000046353 11 1 0.000045469 -0.000000404 0.000025632 12 1 0.000045583 0.000000404 0.000025713 13 6 0.000328758 -0.000002658 0.000151908 14 1 0.000012938 0.000000797 0.000023009 15 1 0.000024948 0.000000929 -0.000005524 16 8 -0.000285352 -0.000000003 -0.000111793 17 6 -0.000411086 0.000003081 -0.000229160 18 8 -0.000421997 0.000002725 -0.000216156 19 6 -0.000411177 -0.000003056 -0.000229169 20 8 -0.000422115 -0.000002720 -0.000216111 21 6 0.000330237 0.000002485 0.000152888 22 1 0.000013341 -0.000000611 0.000022893 23 1 0.000025250 -0.000001063 -0.000005112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737199 RMS 0.000269190 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 43 Maximum DWI gradient std dev = 0.003439726 at pt 95 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 12.16344 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.247124 -0.724537 1.594641 2 6 0 1.932196 -1.409252 0.665434 3 6 0 1.931756 1.409175 0.666019 4 6 0 1.246817 0.723860 1.594883 5 1 0 0.669220 -1.231929 2.382200 6 1 0 0.668562 1.230744 2.382511 7 6 0 -0.814971 -0.674395 -1.553132 8 1 0 -0.305143 -1.380236 -2.209248 9 6 0 -0.814977 0.674419 -1.553135 10 1 0 -0.305158 1.380261 -2.209256 11 1 0 1.942672 2.510507 0.658746 12 1 0 1.943563 -2.510577 0.657781 13 6 0 2.724933 -0.760601 -0.405684 14 1 0 2.338709 -1.127533 -1.397381 15 1 0 3.785897 -1.127126 -0.324287 16 8 0 -2.189287 0.000011 0.238006 17 6 0 -1.675545 -1.136372 -0.418347 18 8 0 -1.997527 -2.223176 0.024340 19 6 0 -1.675549 1.136395 -0.418349 20 8 0 -1.997527 2.223199 0.024340 21 6 0 2.725059 0.761215 -0.405098 22 1 0 2.339581 1.128956 -1.396779 23 1 0 3.786026 1.127518 -0.322689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342231 0.000000 3 C 2.425652 2.818427 0.000000 4 C 1.448398 2.425652 1.342231 0.000000 5 H 1.100758 2.138653 3.393332 2.186000 0.000000 6 H 2.186001 3.393332 2.138654 1.100758 2.462673 7 C 3.763406 3.606796 4.100050 4.014485 4.242700 8 H 4.160414 3.642846 4.588212 4.615974 4.696038 9 C 4.014702 4.100085 3.606807 3.763437 4.617777 10 H 4.616210 4.588135 3.643053 4.160645 5.371631 11 H 3.438779 3.919779 1.101411 2.133700 4.312517 12 H 2.133699 1.101410 3.919778 3.438779 2.496500 13 C 2.487272 1.482051 2.546685 2.896675 3.495770 14 H 3.210321 2.121279 3.295166 3.684228 4.133198 15 H 3.207761 2.120224 3.294141 3.681887 4.129132 16 O 3.764884 4.376682 4.376292 3.764556 3.779723 17 C 3.572636 3.776883 4.546238 4.006715 3.653782 18 O 3.903783 4.064012 5.389340 4.655899 3.695079 19 C 4.007145 4.546507 3.776627 3.572605 4.353156 20 O 4.656474 5.389659 4.063699 3.903894 4.960741 21 C 2.896673 2.546684 1.482051 2.487272 3.996014 22 H 3.684766 3.295632 2.121316 3.210651 4.758631 23 H 3.681343 3.293672 2.120187 3.207430 4.753724 6 7 8 9 10 6 H 0.000000 7 C 4.617327 0.000000 8 H 5.371180 1.090240 0.000000 9 C 4.242605 1.348814 2.216308 0.000000 10 H 4.696255 2.216308 2.760496 1.090240 0.000000 11 H 2.496501 4.758214 5.330661 3.983499 3.815185 12 H 4.312517 3.983618 3.814998 4.758350 5.330598 13 C 3.996017 3.722230 3.580245 3.988344 4.125241 14 H 4.757988 3.189873 2.777218 3.635523 3.733391 15 H 4.754375 4.783619 4.511513 5.091529 5.155272 16 O 3.779008 2.356214 3.382918 2.356213 3.382917 17 C 4.352343 1.497246 2.268214 2.303755 3.379165 18 O 4.959694 2.507105 2.926368 3.504698 4.564846 19 C 3.653570 2.303755 3.379165 1.497246 2.268213 20 O 3.695127 3.504698 4.564846 2.507104 2.926364 21 C 3.495769 3.988832 4.125882 3.722550 3.580562 22 H 4.133485 3.636994 3.735066 3.190970 2.778114 23 H 4.128843 5.092157 5.156123 4.784195 4.512295 11 12 13 14 15 11 H 0.000000 12 H 5.021084 0.000000 13 C 3.527760 2.191784 0.000000 14 H 4.197600 2.508514 1.125732 0.000000 15 H 4.194783 2.504514 1.125437 1.801634 0.000000 16 O 4.853112 4.853835 5.014223 4.944552 6.106508 17 C 5.248939 4.018014 4.416512 4.131927 5.462260 18 O 6.191558 4.002004 4.962426 4.693044 5.896682 19 C 4.017442 5.249422 4.791972 4.711490 5.912678 20 O 4.001273 6.192098 5.602643 5.661417 6.692847 21 C 2.191783 3.527758 1.521817 2.168240 2.167427 22 H 2.508267 4.198125 2.168224 2.256490 2.886516 23 H 2.504760 4.194250 2.167441 2.887031 2.254645 16 17 18 19 20 16 O 0.000000 17 C 1.409290 0.000000 18 O 2.241649 1.216876 0.000000 19 C 1.409289 2.272767 3.403874 0.000000 20 O 2.241649 3.403875 4.446375 1.216876 0.000000 21 C 5.014361 4.792320 5.603020 4.416592 4.962321 22 H 4.945471 4.712779 5.662762 4.132632 4.693341 23 H 6.106555 5.912961 6.693061 5.462419 5.896645 21 22 23 21 C 0.000000 22 H 1.125726 0.000000 23 H 1.125442 1.801631 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): 1.1274012 0.6267924 0.5287447 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.0980099975 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000354 0.000000 0.000167 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.920078774875E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.38D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=8.47D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.76D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.41D-07 Max=4.35D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.87D-08 Max=6.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.14D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.84D-09 Max=2.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000693779 -0.000003230 0.000414130 2 6 0.000515479 0.000005702 0.000290623 3 6 0.000514913 -0.000005711 0.000290255 4 6 0.000693084 0.000003235 0.000413613 5 1 0.000072125 0.000001035 0.000041026 6 1 0.000071941 -0.000001005 0.000040949 7 6 -0.000671520 -0.000002450 -0.000415730 8 1 -0.000073878 0.000002608 -0.000042490 9 6 -0.000671633 0.000002536 -0.000415778 10 1 -0.000073906 -0.000002603 -0.000042496 11 1 0.000042845 -0.000000388 0.000023775 12 1 0.000042974 0.000000388 0.000023866 13 6 0.000316796 -0.000002529 0.000144674 14 1 0.000013278 0.000000748 0.000021661 15 1 0.000023972 0.000000875 -0.000004532 16 8 -0.000277262 -0.000000006 -0.000109144 17 6 -0.000389748 0.000003016 -0.000214140 18 8 -0.000404861 0.000002497 -0.000204682 19 6 -0.000389853 -0.000002993 -0.000214153 20 8 -0.000405014 -0.000002496 -0.000204653 21 6 0.000318452 0.000002331 0.000145770 22 1 0.000013724 -0.000000535 0.000021530 23 1 0.000024313 -0.000001025 -0.000004072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693779 RMS 0.000253308 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 47 Maximum DWI gradient std dev = 0.003484088 at pt 95 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 12.42227 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259740 -0.724531 1.602206 2 6 0 1.941655 -1.409239 0.670694 3 6 0 1.941205 1.409161 0.671270 4 6 0 1.259419 0.723855 1.602438 5 1 0 0.684451 -1.231921 2.391657 6 1 0 0.683756 1.230738 2.391941 7 6 0 -0.827135 -0.674388 -1.560751 8 1 0 -0.320455 -1.380259 -2.219265 9 6 0 -0.827143 0.674413 -1.560755 10 1 0 -0.320476 1.380287 -2.219276 11 1 0 1.952004 2.510486 0.663873 12 1 0 1.952924 -2.510556 0.662931 13 6 0 2.730820 -0.760598 -0.403052 14 1 0 2.341420 -1.127541 -1.393478 15 1 0 3.792058 -1.127111 -0.325148 16 8 0 -2.193263 0.000011 0.236636 17 6 0 -1.682732 -1.136367 -0.422205 18 8 0 -2.003148 -2.223185 0.021556 19 6 0 -1.682738 1.136390 -0.422207 20 8 0 -2.003150 2.223207 0.021556 21 6 0 2.730980 0.761211 -0.402444 22 1 0 2.342412 1.129005 -1.392874 23 1 0 3.792233 1.127459 -0.323441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342218 0.000000 3 C 2.425630 2.818401 0.000000 4 C 1.448386 2.425630 1.342218 0.000000 5 H 1.100743 2.138626 3.393299 2.185982 0.000000 6 H 2.185982 3.393300 2.138626 1.100743 2.462659 7 C 3.789705 3.631191 4.121505 4.039128 4.268169 8 H 4.186961 3.670129 4.609899 4.639905 4.721488 9 C 4.039363 4.121555 3.631190 3.789720 4.641184 10 H 4.640158 4.609839 3.670326 4.187179 5.393906 11 H 3.438755 3.919745 1.101402 2.133689 4.312486 12 H 2.133688 1.101402 3.919744 3.438755 2.496482 13 C 2.487255 1.482041 2.546668 2.896655 3.495736 14 H 3.210385 2.121314 3.295181 3.684278 4.133242 15 H 3.207709 2.120209 3.294114 3.681837 4.129072 16 O 3.783249 4.389982 4.389582 3.782906 3.800396 17 C 3.595273 3.795401 4.561614 4.026892 3.678384 18 O 3.923118 4.079872 5.401294 4.672106 3.717953 19 C 4.027338 4.561895 3.795135 3.595227 4.373821 20 O 4.672694 5.401624 4.079551 3.923214 4.977800 21 C 2.896652 2.546667 1.482041 2.487254 3.995980 22 H 3.684872 3.295694 2.121354 3.210749 4.758727 23 H 3.681237 3.293597 2.120168 3.207343 4.753603 6 7 8 9 10 6 H 0.000000 7 C 4.640697 0.000000 8 H 5.393420 1.090238 0.000000 9 C 4.268035 1.348801 2.216314 0.000000 10 H 4.721670 2.216314 2.760546 1.090238 0.000000 11 H 2.496483 4.776608 5.349248 4.005470 3.841102 12 H 4.312487 4.005622 3.840948 4.776775 5.349217 13 C 3.995983 3.742559 3.604566 4.007323 4.146380 14 H 4.758018 3.205163 2.798459 3.648946 3.749244 15 H 4.754321 4.802980 4.534814 5.109719 5.175684 16 O 3.799640 2.356209 3.382899 2.356208 3.382898 17 C 4.372970 1.497251 2.268195 2.303748 3.379165 18 O 4.976722 2.507085 2.926304 3.504678 4.564835 19 C 3.678127 2.303748 3.379165 1.497250 2.268193 20 O 3.717955 3.504678 4.564835 2.507083 2.926301 21 C 3.495735 4.007842 4.147046 3.742920 3.604929 22 H 4.133559 3.650539 3.751026 3.206386 2.799474 23 H 4.128753 5.110396 5.176582 4.803626 4.535690 11 12 13 14 15 11 H 0.000000 12 H 5.021042 0.000000 13 C 3.527729 2.191757 0.000000 14 H 4.197568 2.508482 1.125710 0.000000 15 H 4.194768 2.504523 1.125445 1.801577 0.000000 16 O 4.865002 4.865751 5.023377 4.948939 6.116377 17 C 5.262167 4.035332 4.429561 4.139716 5.475658 18 O 6.201889 4.018015 4.972917 4.698726 5.908130 19 C 4.034731 5.262677 4.804001 4.718326 5.925053 20 O 4.017256 6.202451 5.611940 5.666139 6.702931 21 C 2.191757 3.527727 1.521809 2.168246 2.167400 22 H 2.508209 4.198148 2.168228 2.256547 2.886447 23 H 2.504795 4.194180 2.167416 2.887016 2.254571 16 17 18 19 20 16 O 0.000000 17 C 1.409280 0.000000 18 O 2.241652 1.216865 0.000000 19 C 1.409279 2.272757 3.403870 0.000000 20 O 2.241652 3.403870 4.446392 1.216866 0.000000 21 C 5.023545 4.804377 5.612339 4.429678 4.972846 22 H 4.949977 4.719734 5.667599 4.140540 4.699127 23 H 6.116452 5.925361 6.703154 5.475868 5.908143 21 22 23 21 C 0.000000 22 H 1.125704 0.000000 23 H 1.125450 1.801574 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): 1.1255220 0.6219899 0.5257328 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.5814781383 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000364 0.000000 0.000170 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.921646948095E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=8.55D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.74D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.75D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.40D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.82D-08 Max=6.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.13D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.83D-09 Max=2.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000651378 -0.000003135 0.000382703 2 6 0.000486962 0.000005439 0.000270149 3 6 0.000486328 -0.000005444 0.000269741 4 6 0.000650609 0.000003149 0.000382132 5 1 0.000067457 0.000000980 0.000037709 6 1 0.000067248 -0.000000945 0.000037625 7 6 -0.000628575 -0.000002320 -0.000382957 8 1 -0.000068962 0.000002496 -0.000038905 9 6 -0.000628697 0.000002410 -0.000383007 10 1 -0.000068993 -0.000002490 -0.000038912 11 1 0.000040375 -0.000000366 0.000022028 12 1 0.000040519 0.000000366 0.000022129 13 6 0.000306049 -0.000002379 0.000138067 14 1 0.000013660 0.000000700 0.000020350 15 1 0.000023137 0.000000811 -0.000003532 16 8 -0.000269265 -0.000000009 -0.000106053 17 6 -0.000369390 0.000002890 -0.000199758 18 8 -0.000387862 0.000002335 -0.000193115 19 6 -0.000369514 -0.000002868 -0.000199783 20 8 -0.000388055 -0.000002339 -0.000193098 21 6 0.000307910 0.000002158 0.000139304 22 1 0.000014157 -0.000000458 0.000020200 23 1 0.000023525 -0.000000981 -0.000003018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651378 RMS 0.000238152 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 47 Maximum DWI gradient std dev = 0.003511768 at pt 95 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 12.68109 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.272342 -0.724525 1.609644 2 6 0 1.951174 -1.409227 0.675895 3 6 0 1.950711 1.409148 0.676460 4 6 0 1.272005 0.723850 1.609863 5 1 0 0.699593 -1.231915 2.400920 6 1 0 0.698853 1.230733 2.401171 7 6 0 -0.839260 -0.674381 -1.568228 8 1 0 -0.335670 -1.380284 -2.229072 9 6 0 -0.839270 0.674408 -1.568234 10 1 0 -0.335697 1.380314 -2.229085 11 1 0 1.961373 2.510465 0.668928 12 1 0 1.962328 -2.510536 0.668014 13 6 0 2.736885 -0.760595 -0.400373 14 1 0 2.344436 -1.127547 -1.389567 15 1 0 3.798376 -1.127100 -0.325834 16 8 0 -2.197372 0.000011 0.235220 17 6 0 -1.689986 -1.136363 -0.426033 18 8 0 -2.008880 -2.223193 0.018763 19 6 0 -1.689994 1.136386 -0.426036 20 8 0 -2.008886 2.223216 0.018763 21 6 0 2.737084 0.761206 -0.399739 22 1 0 2.345570 1.129061 -1.388960 23 1 0 3.798606 1.127392 -0.323998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342206 0.000000 3 C 2.425609 2.818375 0.000000 4 C 1.448375 2.425610 1.342206 0.000000 5 H 1.100728 2.138599 3.393268 2.185964 0.000000 6 H 2.185965 3.393269 2.138600 1.100728 2.462648 7 C 3.815789 3.655490 4.142905 4.063588 4.293373 8 H 4.213247 3.697204 4.631477 4.663626 4.746641 9 C 4.063843 4.142972 3.655474 3.815786 4.664370 10 H 4.663901 4.631438 3.697389 4.213451 5.415950 11 H 3.438731 3.919711 1.101394 2.133678 4.312458 12 H 2.133678 1.101394 3.919711 3.438732 2.496465 13 C 2.487239 1.482032 2.546650 2.896636 3.495704 14 H 3.210464 2.121351 3.295195 3.684340 4.133303 15 H 3.207646 2.120192 3.294088 3.681778 4.128999 16 O 3.801698 4.403473 4.403062 3.801336 3.821034 17 C 3.617869 3.814019 4.577094 4.047055 3.702821 18 O 3.942503 4.095899 5.413394 4.688376 3.740740 19 C 4.047520 4.577390 3.813743 3.617804 4.394389 20 O 4.688980 5.413736 4.095569 3.942581 4.994843 21 C 2.896634 2.546649 1.482031 2.487238 3.995947 22 H 3.685000 3.295767 2.121397 3.210868 4.758848 23 H 3.681111 3.293513 2.120146 3.207238 4.753460 6 7 8 9 10 6 H 0.000000 7 C 4.663838 0.000000 8 H 5.415422 1.090236 0.000000 9 C 4.293192 1.348789 2.216321 0.000000 10 H 4.746782 2.216321 2.760598 1.090236 0.000000 11 H 2.496465 4.794962 5.367749 4.027357 3.866814 12 H 4.312459 4.027547 3.866700 4.795167 5.367757 13 C 3.995950 3.762995 3.628877 4.026415 4.167546 14 H 4.758059 3.220745 2.819860 3.662642 3.765271 15 H 4.754259 4.822465 4.558152 5.128036 5.196157 16 O 3.820228 2.356204 3.382880 2.356203 3.382879 17 C 4.393493 1.497255 2.268175 2.303742 3.379165 18 O 4.993726 2.507064 2.926241 3.504659 4.564825 19 C 3.702512 2.303742 3.379165 1.497254 2.268173 20 O 3.740687 3.504659 4.564824 2.507063 2.926238 21 C 3.495703 4.026973 4.168243 3.763406 3.629295 22 H 4.133656 3.664380 3.767180 3.222120 2.821015 23 H 4.128643 5.128771 5.197112 4.823195 4.559143 11 12 13 14 15 11 H 0.000000 12 H 5.021001 0.000000 13 C 3.527699 2.191731 0.000000 14 H 4.197531 2.508447 1.125688 0.000000 15 H 4.194760 2.504536 1.125453 1.801519 0.000000 16 O 4.877053 4.877833 5.032832 4.953719 6.126513 17 C 5.275483 4.052738 4.442865 4.147896 5.489285 18 O 6.212338 4.034178 4.983689 4.704806 5.919831 19 C 4.052101 5.276025 4.816270 4.725506 5.937645 20 O 4.033384 6.212928 5.621490 5.671192 6.713245 21 C 2.191730 3.527696 1.521802 2.168253 2.167373 22 H 2.508144 4.198176 2.168233 2.256608 2.886373 23 H 2.504838 4.194106 2.167390 2.887005 2.254493 16 17 18 19 20 16 O 0.000000 17 C 1.409269 0.000000 18 O 2.241655 1.216855 0.000000 19 C 1.409269 2.272748 3.403866 0.000000 20 O 2.241656 3.403867 4.446409 1.216855 0.000000 21 C 5.033035 4.816681 5.621918 4.443026 4.983658 22 H 4.954900 4.727059 5.672788 4.148862 4.705332 23 H 6.126619 5.937983 6.713479 5.489556 5.919905 21 22 23 21 C 0.000000 22 H 1.125681 0.000000 23 H 1.125459 1.801516 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): 1.1237236 0.6172076 0.5227009 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.0669443208 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000374 0.000000 0.000172 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.923119109797E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=8.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.74D-06 Max=2.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.39D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.77D-08 Max=6.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.13D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.82D-09 Max=2.19D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000610147 -0.000002987 0.000352389 2 6 0.000459895 0.000005117 0.000250679 3 6 0.000459194 -0.000005115 0.000250238 4 6 0.000609274 0.000003009 0.000351743 5 1 0.000062872 0.000000917 0.000034527 6 1 0.000062637 -0.000000876 0.000034434 7 6 -0.000588246 -0.000002199 -0.000352423 8 1 -0.000064354 0.000002389 -0.000035584 9 6 -0.000588383 0.000002293 -0.000352481 10 1 -0.000064389 -0.000002384 -0.000035591 11 1 0.000038047 -0.000000341 0.000020382 12 1 0.000038209 0.000000341 0.000020495 13 6 0.000296411 -0.000002214 0.000132041 14 1 0.000014074 0.000000654 0.000019074 15 1 0.000022433 0.000000738 -0.000002532 16 8 -0.000261309 -0.000000012 -0.000102566 17 6 -0.000349985 0.000002751 -0.000186032 18 8 -0.000371089 0.000002213 -0.000181557 19 6 -0.000350130 -0.000002730 -0.000186067 20 8 -0.000371326 -0.000002222 -0.000181556 21 6 0.000298510 0.000001964 0.000133436 22 1 0.000014632 -0.000000378 0.000018901 23 1 0.000022874 -0.000000930 -0.000001952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000610147 RMS 0.000223731 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 47 Maximum DWI gradient std dev = 0.003520149 at pt 95 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 12.93991 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.284910 -0.724520 1.616933 2 6 0 1.960756 -1.409215 0.681033 3 6 0 1.960279 1.409135 0.681586 4 6 0 1.284553 0.723845 1.617138 5 1 0 0.714610 -1.231909 2.409957 6 1 0 0.713815 1.230729 2.410169 7 6 0 -0.851353 -0.674374 -1.575564 8 1 0 -0.350794 -1.380308 -2.238670 9 6 0 -0.851367 0.674403 -1.575571 10 1 0 -0.350829 1.380342 -2.238687 11 1 0 1.970788 2.510445 0.673909 12 1 0 1.971784 -2.510517 0.673027 13 6 0 2.743153 -0.760593 -0.397641 14 1 0 2.347795 -1.127549 -1.385648 15 1 0 3.804876 -1.127094 -0.326320 16 8 0 -2.201618 0.000011 0.233762 17 6 0 -1.697312 -1.136358 -0.429829 18 8 0 -2.014723 -2.223201 0.015969 19 6 0 -1.697323 1.136382 -0.429833 20 8 0 -2.014733 2.223224 0.015969 21 6 0 2.743400 0.761202 -0.396974 22 1 0 2.349101 1.129124 -1.385037 23 1 0 3.805171 1.127319 -0.324329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342194 0.000000 3 C 2.425589 2.818350 0.000000 4 C 1.448364 2.425590 1.342194 0.000000 5 H 1.100714 2.138573 3.393239 2.185948 0.000000 6 H 2.185948 3.393240 2.138574 1.100714 2.462638 7 C 3.841637 3.679698 4.164255 4.087843 4.318271 8 H 4.239253 3.724079 4.652951 4.687118 4.771461 9 C 4.088122 4.164344 3.679666 3.841612 4.687295 10 H 4.687418 4.652936 3.724251 4.239440 5.437729 11 H 3.438709 3.919679 1.101387 2.133668 4.312431 12 H 2.133668 1.101386 3.919678 3.438710 2.496447 13 C 2.487224 1.482023 2.546634 2.896619 3.495673 14 H 3.210553 2.121392 3.295208 3.684408 4.133376 15 H 3.207574 2.120172 3.294066 3.681715 4.128915 16 O 3.820207 4.417163 4.416738 3.819824 3.841592 17 C 3.640397 3.832744 4.592685 4.067179 3.727046 18 O 3.961907 4.112094 5.425639 4.704683 3.763389 19 C 4.067667 4.592998 3.832454 3.640310 4.414818 20 O 4.705308 5.425996 4.111753 3.961965 5.011829 21 C 2.896616 2.546633 1.482022 2.487223 3.995915 22 H 3.685148 3.295848 2.121443 3.211007 4.758992 23 H 3.680967 3.293421 2.120120 3.207117 4.753298 6 7 8 9 10 6 H 0.000000 7 C 4.686709 0.000000 8 H 5.437151 1.090235 0.000000 9 C 4.318034 1.348778 2.216329 0.000000 10 H 4.771553 2.216329 2.760650 1.090234 0.000000 11 H 2.496448 4.813282 5.386169 4.049169 3.892333 12 H 4.312432 4.049406 3.892265 4.813532 5.386222 13 C 3.995919 3.783572 3.653211 4.045653 4.188768 14 H 4.758108 3.236663 2.841464 3.676648 3.781503 15 H 4.754194 4.842110 4.581571 5.146515 5.216729 16 O 3.840725 2.356199 3.382862 2.356199 3.382860 17 C 4.413867 1.497259 2.268155 2.303737 3.379166 18 O 5.010664 2.507044 2.926179 3.504641 4.564815 19 C 3.726674 2.303737 3.379166 1.497258 2.268153 20 O 3.763272 3.504641 4.564815 2.507043 2.926175 21 C 3.495672 4.046258 4.189504 3.784042 3.653696 22 H 4.133772 3.678561 3.783566 3.238220 2.842789 23 H 4.128517 5.147320 5.217753 4.842942 4.582698 11 12 13 14 15 11 H 0.000000 12 H 5.020962 0.000000 13 C 3.527670 2.191705 0.000000 14 H 4.197488 2.508412 1.125666 0.000000 15 H 4.194762 2.504552 1.125462 1.801460 0.000000 16 O 4.889272 4.890091 5.042614 4.958936 6.136940 17 C 5.288891 4.070241 4.456452 4.156508 5.503169 18 O 6.222909 4.050496 4.994766 4.711322 5.931808 19 C 4.069562 5.289472 4.828807 4.733069 5.950481 20 O 4.049661 6.223531 5.631316 5.676606 6.723811 21 C 2.191705 3.527667 1.521795 2.168261 2.167345 22 H 2.508072 4.198211 2.168239 2.256673 2.886291 23 H 2.504891 4.194028 2.167364 2.887000 2.254414 16 17 18 19 20 16 O 0.000000 17 C 1.409260 0.000000 18 O 2.241659 1.216846 0.000000 19 C 1.409259 2.272740 3.403862 0.000000 20 O 2.241659 3.403863 4.446425 1.216846 0.000000 21 C 5.042861 4.829258 5.631777 4.456665 4.994783 22 H 4.960288 4.734795 5.678368 4.157645 4.711997 23 H 6.137085 5.950855 6.724058 5.503513 5.931955 21 22 23 21 C 0.000000 22 H 1.125658 0.000000 23 H 1.125468 1.801456 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): 1.1220077 0.6124447 0.5196487 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.5543238484 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000385 0.000000 0.000174 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.924500158786E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=8.70D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.78D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.73D-06 Max=2.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.38D-07 Max=4.32D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.73D-08 Max=6.86D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.13D-08 Max=1.10D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=2.19D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000570193 -0.000002794 0.000323275 2 6 0.000434247 0.000004737 0.000232217 3 6 0.000433451 -0.000004728 0.000231721 4 6 0.000569218 0.000002824 0.000322555 5 1 0.000058391 0.000000845 0.000031491 6 1 0.000058124 -0.000000798 0.000031388 7 6 -0.000550478 -0.000002087 -0.000324050 8 1 -0.000060047 0.000002289 -0.000032514 9 6 -0.000550633 0.000002187 -0.000324117 10 1 -0.000060085 -0.000002284 -0.000032522 11 1 0.000035856 -0.000000313 0.000018835 12 1 0.000036036 0.000000313 0.000018960 13 6 0.000287781 -0.000002032 0.000126541 14 1 0.000014509 0.000000609 0.000017829 15 1 0.000021851 0.000000658 -0.000001539 16 8 -0.000253359 -0.000000013 -0.000098722 17 6 -0.000331515 0.000002612 -0.000172967 18 8 -0.000354609 0.000002114 -0.000170116 19 6 -0.000331684 -0.000002594 -0.000173006 20 8 -0.000354897 -0.000002126 -0.000170138 21 6 0.000290159 0.000001751 0.000128125 22 1 0.000015140 -0.000000294 0.000017632 23 1 0.000022353 -0.000000875 -0.000000881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000570193 RMS 0.000210049 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 14 Maximum DWI gradient std dev = 0.003506753 at pt 71 Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 13.19873 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.297422 -0.724514 1.624054 2 6 0 1.970406 -1.409203 0.686104 3 6 0 1.969912 1.409123 0.686643 4 6 0 1.297042 0.723840 1.624241 5 1 0 0.729461 -1.231903 2.418735 6 1 0 0.728602 1.230726 2.418901 7 6 0 -0.863423 -0.674368 -1.582761 8 1 0 -0.365838 -1.380333 -2.248066 9 6 0 -0.863440 0.674399 -1.582769 10 1 0 -0.365882 1.380370 -2.248087 11 1 0 1.980253 2.510426 0.678812 12 1 0 1.981299 -2.510498 0.677970 13 6 0 2.749649 -0.760591 -0.394844 14 1 0 2.351538 -1.127545 -1.381719 15 1 0 3.811581 -1.127093 -0.326579 16 8 0 -2.206006 0.000010 0.232270 17 6 0 -1.704712 -1.136355 -0.433589 18 8 0 -2.020675 -2.223209 0.013182 19 6 0 -1.704727 1.136378 -0.433594 20 8 0 -2.020690 2.223232 0.013181 21 6 0 2.749954 0.761197 -0.394139 22 1 0 2.353052 1.129195 -1.381103 23 1 0 3.811956 1.127237 -0.324399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342183 0.000000 3 C 2.425570 2.818326 0.000000 4 C 1.448354 2.425571 1.342184 0.000000 5 H 1.100701 2.138549 3.393211 2.185932 0.000000 6 H 2.185933 3.393212 2.138550 1.100701 2.462629 7 C 3.867225 3.703824 4.185560 4.111867 4.342821 8 H 4.264956 3.750763 4.674324 4.710358 4.795910 9 C 4.112177 4.185674 3.703773 3.867174 4.709921 10 H 4.710689 4.674338 3.750920 4.265123 5.459211 11 H 3.438688 3.919648 1.101379 2.133659 4.312405 12 H 2.133659 1.101379 3.919647 3.438688 2.496430 13 C 2.487210 1.482014 2.546618 2.896603 3.495643 14 H 3.210649 2.121435 3.295216 3.684479 4.133459 15 H 3.207496 2.120150 3.294049 3.681652 4.128825 16 O 3.838751 4.431057 4.430614 3.838340 3.862021 17 C 3.662829 3.851577 4.608387 4.087237 3.751011 18 O 3.981302 4.128457 5.438030 4.721002 3.785845 19 C 4.087754 4.608721 3.851271 3.662716 4.435066 20 O 4.721651 5.438405 4.128102 3.981335 5.028715 21 C 2.896600 2.546616 1.482013 2.487209 3.995886 22 H 3.685316 3.295940 2.121492 3.211162 4.759160 23 H 3.680806 3.293319 2.120092 3.206980 4.753115 6 7 8 9 10 6 H 0.000000 7 C 4.709270 0.000000 8 H 5.458572 1.090233 0.000000 9 C 4.342518 1.348767 2.216337 0.000000 10 H 4.795943 2.216338 2.760702 1.090233 0.000000 11 H 2.496431 4.831575 5.404513 4.070913 3.917667 12 H 4.312406 4.071206 3.917654 4.831879 5.404620 13 C 3.995890 3.804322 3.677604 4.065068 4.210078 14 H 4.758160 3.252962 2.863318 3.691004 3.797974 15 H 4.754128 4.861955 4.605113 5.165192 5.237438 16 O 3.861080 2.356195 3.382844 2.356194 3.382842 17 C 4.434048 1.497262 2.268135 2.303732 3.379167 18 O 5.027492 2.507025 2.926119 3.504624 4.564807 19 C 3.750562 2.303732 3.379167 1.497262 2.268133 20 O 3.785652 3.504623 4.564806 2.507024 2.926114 21 C 3.495643 4.065729 4.210861 3.804864 3.678169 22 H 4.133905 3.693130 3.800226 3.254739 2.864847 23 H 4.128375 5.166084 5.238546 4.862909 4.606407 11 12 13 14 15 11 H 0.000000 12 H 5.020924 0.000000 13 C 3.527642 2.191681 0.000000 14 H 4.197437 2.508377 1.125642 0.000000 15 H 4.194773 2.504568 1.125470 1.801401 0.000000 16 O 4.901668 4.902532 5.052752 4.964630 6.147684 17 C 5.302396 4.087849 4.470350 4.165596 5.517338 18 O 6.233602 4.066973 5.006169 4.718313 5.944082 19 C 4.087118 5.303024 4.841638 4.741053 5.963590 20 O 4.066090 6.234265 5.641438 5.682415 6.734649 21 C 2.191681 3.527639 1.521788 2.168271 2.167316 22 H 2.507993 4.198255 2.168245 2.256741 2.886202 23 H 2.504951 4.193944 2.167338 2.887004 2.254332 16 17 18 19 20 16 O 0.000000 17 C 1.409251 0.000000 18 O 2.241663 1.216836 0.000000 19 C 1.409250 2.272733 3.403860 0.000000 20 O 2.241664 3.403861 4.446441 1.216837 0.000000 21 C 5.053051 4.842138 5.641940 4.470626 5.006246 22 H 4.966189 4.742988 5.684376 4.166941 4.719170 23 H 6.147876 5.964008 6.734912 5.517771 5.944319 21 22 23 21 C 0.000000 22 H 1.125633 0.000000 23 H 1.125477 1.801396 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): 1.1203762 0.6077009 0.5165761 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.0435548580 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000397 0.000000 0.000175 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.925795004071E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=8.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.72D-06 Max=2.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.37D-07 Max=4.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.69D-08 Max=6.85D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.12D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=2.19D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000531633 -0.000002551 0.000295451 2 6 0.000409972 0.000004305 0.000214737 3 6 0.000409075 -0.000004290 0.000214185 4 6 0.000530517 0.000002590 0.000294632 5 1 0.000054027 0.000000766 0.000028608 6 1 0.000053725 -0.000000712 0.000028493 7 6 -0.000515200 -0.000001984 -0.000297753 8 1 -0.000056032 0.000002195 -0.000029683 9 6 -0.000515375 0.000002089 -0.000297830 10 1 -0.000056075 -0.000002191 -0.000029692 11 1 0.000033790 -0.000000281 0.000017380 12 1 0.000033995 0.000000280 0.000017521 13 6 0.000280054 -0.000001837 0.000121521 14 1 0.000014954 0.000000566 0.000016618 15 1 0.000021377 0.000000569 -0.000000561 16 8 -0.000245382 -0.000000016 -0.000094566 17 6 -0.000313960 0.000002465 -0.000160562 18 8 -0.000338490 0.000002043 -0.000158875 19 6 -0.000314154 -0.000002448 -0.000160613 20 8 -0.000338836 -0.000002059 -0.000158918 21 6 0.000282762 0.000001523 0.000123325 22 1 0.000015673 -0.000000205 0.000016394 23 1 0.000021951 -0.000000818 0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531633 RMS 0.000197105 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 19 Maximum DWI gradient std dev = 0.003470020 at pt 95 Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 13.45755 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.309857 -0.724508 1.630985 2 6 0 1.980126 -1.409191 0.691103 3 6 0 1.979611 1.409111 0.691624 4 6 0 1.309448 0.723836 1.631150 5 1 0 0.744108 -1.231897 2.427224 6 1 0 0.743169 1.230724 2.427332 7 6 0 -0.875475 -0.674362 -1.589819 8 1 0 -0.380810 -1.380357 -2.257264 9 6 0 -0.875497 0.674396 -1.589830 10 1 0 -0.380865 1.380398 -2.257290 11 1 0 1.989772 2.510407 0.683635 12 1 0 1.990879 -2.510479 0.682841 13 6 0 2.756399 -0.760589 -0.391974 14 1 0 2.355707 -1.127535 -1.377780 15 1 0 3.818517 -1.127101 -0.326584 16 8 0 -2.210535 0.000010 0.230749 17 6 0 -1.712189 -1.136351 -0.437308 18 8 0 -2.026734 -2.223217 0.010410 19 6 0 -1.712209 1.136375 -0.437314 20 8 0 -2.026756 2.223239 0.010408 21 6 0 2.756774 0.761192 -0.391223 22 1 0 2.357473 1.129275 -1.377158 23 1 0 3.818989 1.127146 -0.324173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342173 0.000000 3 C 2.425552 2.818302 0.000000 4 C 1.448344 2.425552 1.342174 0.000000 5 H 1.100687 2.138525 3.393184 2.185918 0.000000 6 H 2.185918 3.393186 2.138526 1.100687 2.462622 7 C 3.892528 3.727873 4.206823 4.135637 4.366982 8 H 4.290334 3.777263 4.695600 4.733325 4.819948 9 C 4.135983 4.206967 3.727798 3.892446 4.732208 10 H 4.733693 4.695648 3.777402 4.290478 5.480358 11 H 3.438667 3.919617 1.101372 2.133650 4.312380 12 H 2.133650 1.101372 3.919616 3.438668 2.496414 13 C 2.487197 1.482005 2.546602 2.896587 3.495615 14 H 3.210748 2.121478 3.295217 3.684549 4.133546 15 H 3.207418 2.120128 3.294039 3.681592 4.128732 16 O 3.857298 4.445157 4.444693 3.856855 3.882269 17 C 3.685134 3.870522 4.624203 4.107201 3.774661 18 O 4.000654 4.144986 5.450565 4.737302 3.808053 19 C 4.107753 4.624562 3.870197 3.684989 4.455085 20 O 4.737982 5.450963 4.144616 4.000659 5.045459 21 C 2.896584 2.546601 1.482005 2.487196 3.995857 22 H 3.685503 3.296044 2.121543 3.211333 4.759349 23 H 3.680626 3.293207 2.120061 3.206828 4.752911 6 7 8 9 10 6 H 0.000000 7 C 4.731476 0.000000 8 H 5.479645 1.090231 0.000000 9 C 4.366597 1.348758 2.216346 0.000000 10 H 4.819911 2.216347 2.760755 1.090231 0.000000 11 H 2.496415 4.849845 5.422784 4.092597 3.942827 12 H 4.312382 4.092957 3.942880 4.850214 5.422957 13 C 3.995862 3.825281 3.702093 4.084691 4.231507 14 H 4.758209 3.269688 2.885469 3.705752 3.814720 15 H 4.754068 4.882038 4.628824 5.184105 5.258325 16 O 3.881237 2.356190 3.382826 2.356189 3.382824 17 C 4.453986 1.497266 2.268115 2.303728 3.379169 18 O 5.044164 2.507007 2.926059 3.504607 4.564799 19 C 3.774120 2.303728 3.379168 1.497265 2.268113 20 O 3.807767 3.504607 4.564798 2.507005 2.926054 21 C 3.495614 4.085423 4.232348 3.825910 3.702756 22 H 4.134056 3.708138 3.817202 3.271734 2.887246 23 H 4.128218 5.185103 5.259536 4.883142 4.630319 11 12 13 14 15 11 H 0.000000 12 H 5.020887 0.000000 13 C 3.527615 2.191658 0.000000 14 H 4.197376 2.508345 1.125618 0.000000 15 H 4.194796 2.504582 1.125479 1.801341 0.000000 16 O 4.914243 4.915163 5.063272 4.970844 6.158772 17 C 5.316002 4.105566 4.484587 4.175205 5.531821 18 O 6.244418 4.083613 5.017923 4.725820 5.956676 19 C 4.104773 5.316687 4.854790 4.749495 5.976999 20 O 4.082671 6.245130 5.651877 5.688650 6.745781 21 C 2.191658 3.527611 1.521781 2.168281 2.167286 22 H 2.507907 4.198309 2.168252 2.256811 2.886103 23 H 2.505019 4.193850 2.167312 2.887018 2.254249 16 17 18 19 20 16 O 0.000000 17 C 1.409243 0.000000 18 O 2.241667 1.216827 0.000000 19 C 1.409242 2.272726 3.403857 0.000000 20 O 2.241668 3.403858 4.446457 1.216828 0.000000 21 C 5.063636 4.855350 5.652429 4.484941 5.018072 22 H 4.972656 4.751687 5.690854 4.176802 4.726898 23 H 6.159021 5.977470 6.746063 5.532363 5.957021 21 22 23 21 C 0.000000 22 H 1.125608 0.000000 23 H 1.125486 1.801336 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): 1.1188307 0.6029760 0.5134833 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 441.5346053404 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000409 0.000000 0.000177 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.927008536606E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=8.80D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.72D-06 Max=2.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.35D-07 Max=4.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.64D-08 Max=6.83D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 5 RMS=1.12D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.80D-09 Max=2.19D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000494539 -0.000002279 0.000268960 2 6 0.000387039 0.000003833 0.000198237 3 6 0.000386015 -0.000003809 0.000197612 4 6 0.000493262 0.000002327 0.000268027 5 1 0.000049801 0.000000681 0.000025885 6 1 0.000049451 -0.000000619 0.000025752 7 6 -0.000482324 -0.000001888 -0.000273439 8 1 -0.000052302 0.000002108 -0.000027080 9 6 -0.000482521 0.000002002 -0.000273526 10 1 -0.000052350 -0.000002104 -0.000027089 11 1 0.000031845 -0.000000246 0.000016012 12 1 0.000032079 0.000000245 0.000016173 13 6 0.000273122 -0.000001632 0.000116929 14 1 0.000015402 0.000000527 0.000015442 15 1 0.000020999 0.000000472 0.000000394 16 8 -0.000237369 -0.000000019 -0.000090148 17 6 -0.000297296 0.000002321 -0.000148816 18 8 -0.000322785 0.000001991 -0.000147908 19 6 -0.000297519 -0.000002305 -0.000148879 20 8 -0.000323196 -0.000002011 -0.000147977 21 6 0.000276231 0.000001276 0.000119000 22 1 0.000016223 -0.000000111 0.000015189 23 1 0.000021653 -0.000000759 0.000001251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494539 RMS 0.000184894 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 12 Maximum DWI gradient std dev = 0.003412369 at pt 95 Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 13.71637 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322191 -0.724503 1.637704 2 6 0 1.989919 -1.409180 0.696025 3 6 0 1.989378 1.409099 0.696524 4 6 0 1.321746 0.723833 1.637843 5 1 0 0.758506 -1.231892 2.435389 6 1 0 0.757470 1.230723 2.435427 7 6 0 -0.887518 -0.674356 -1.596741 8 1 0 -0.395719 -1.380380 -2.266267 9 6 0 -0.887545 0.674393 -1.596753 10 1 0 -0.395788 1.380426 -2.266299 11 1 0 1.999349 2.510389 0.688372 12 1 0 2.000531 -2.510462 0.687636 13 6 0 2.763428 -0.760587 -0.389023 14 1 0 2.360342 -1.127514 -1.373832 15 1 0 3.825709 -1.127120 -0.326305 16 8 0 -2.215207 0.000009 0.229206 17 6 0 -1.719744 -1.136348 -0.440983 18 8 0 -2.032898 -2.223225 0.007661 19 6 0 -1.719771 1.136372 -0.440991 20 8 0 -2.032929 2.223247 0.007658 21 6 0 2.763890 0.761187 -0.388213 22 1 0 2.362419 1.129367 -1.373201 23 1 0 3.826301 1.127043 -0.323612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342164 0.000000 3 C 2.425534 2.818279 0.000000 4 C 1.448335 2.425535 1.342165 0.000000 5 H 1.100675 2.138503 3.393159 2.185904 0.000000 6 H 2.185904 3.393161 2.138504 1.100675 2.462615 7 C 3.917520 3.751850 4.228047 4.159124 4.390707 8 H 4.315366 3.803587 4.716780 4.755994 4.843537 9 C 4.159514 4.228227 3.751747 3.917401 4.754111 10 H 4.756408 4.716870 3.803704 4.315480 5.501134 11 H 3.438648 3.919588 1.101365 2.133642 4.312357 12 H 2.133641 1.101365 3.919587 3.438648 2.496398 13 C 2.487185 1.481997 2.546587 2.896573 3.495588 14 H 3.210845 2.121522 3.295208 3.684611 4.133634 15 H 3.207341 2.120104 3.294040 3.681540 4.128639 16 O 3.875818 4.459464 4.458975 3.875334 3.902280 17 C 3.707280 3.889579 4.640131 4.127039 3.797943 18 O 4.019929 4.161678 5.463242 4.753554 3.829953 19 C 4.127634 4.640522 3.889230 3.707097 4.474829 20 O 4.754272 5.463669 4.161289 4.019899 5.062012 21 C 2.896569 2.546585 1.481996 2.487183 3.995829 22 H 3.685710 3.296160 2.121597 3.211518 4.759563 23 H 3.680428 3.293081 2.120028 3.206662 4.752686 6 7 8 9 10 6 H 0.000000 7 C 4.753282 0.000000 8 H 5.500330 1.090230 0.000000 9 C 4.390223 1.348749 2.216356 0.000000 10 H 4.843412 2.216357 2.760807 1.090230 0.000000 11 H 2.496400 4.868095 5.440986 4.114224 3.967818 12 H 4.312359 4.114667 3.967951 4.868543 5.441239 13 C 3.995835 3.846481 3.726714 4.104556 4.253087 14 H 4.758249 3.286888 2.907964 3.720932 3.831777 15 H 4.754017 4.902398 4.652746 5.203293 5.279432 16 O 3.901137 2.356186 3.382809 2.356185 3.382807 17 C 4.473628 1.497269 2.268096 2.303724 3.379170 18 O 5.060628 2.506989 2.926002 3.504592 4.564792 19 C 3.797289 2.303723 3.379170 1.497268 2.268093 20 O 3.829555 3.504592 4.564791 2.506988 2.925997 21 C 3.495587 4.105374 4.254001 3.847217 3.727496 22 H 4.134221 3.723637 3.834544 3.289262 2.910045 23 H 4.128047 5.204419 5.280770 4.903685 4.654490 11 12 13 14 15 11 H 0.000000 12 H 5.020851 0.000000 13 C 3.527589 2.191635 0.000000 14 H 4.197302 2.508318 1.125594 0.000000 15 H 4.194834 2.504593 1.125487 1.801281 0.000000 16 O 4.926999 4.927988 5.074201 4.977619 6.170225 17 C 5.329708 4.123398 4.499192 4.185378 5.546647 18 O 6.255357 4.100416 5.030050 4.733884 5.969611 19 C 4.122529 5.330463 4.868288 4.758435 5.990735 20 O 4.099401 6.256130 5.662654 5.695344 6.757228 21 C 2.191635 3.527585 1.521775 2.168292 2.167256 22 H 2.507813 4.198376 2.168258 2.256882 2.885991 23 H 2.505097 4.193745 2.167286 2.887045 2.254165 16 17 18 19 20 16 O 0.000000 17 C 1.409235 0.000000 18 O 2.241671 1.216819 0.000000 19 C 1.409234 2.272720 3.403855 0.000000 20 O 2.241672 3.403856 4.446471 1.216819 0.000000 21 C 5.074643 4.868922 5.663268 4.499641 5.030288 22 H 4.979740 4.760940 5.697847 4.187283 4.735232 23 H 6.170545 5.991271 6.757532 5.547322 5.970090 21 22 23 21 C 0.000000 22 H 1.125583 0.000000 23 H 1.125496 1.801276 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): 1.1173728 0.5982704 0.5103708 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 441.0274789762 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000421 0.000000 0.000178 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.928145601687E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=8.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.82D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.60D-08 Max=6.81D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.11D-08 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.79D-09 Max=2.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000458984 -0.000001966 0.000243843 2 6 0.000365405 0.000003327 0.000182697 3 6 0.000364222 -0.000003295 0.000181975 4 6 0.000457514 0.000002024 0.000242772 5 1 0.000045723 0.000000590 0.000023321 6 1 0.000045320 -0.000000520 0.000023168 7 6 -0.000451755 -0.000001801 -0.000251006 8 1 -0.000048843 0.000002027 -0.000024691 9 6 -0.000451979 0.000001925 -0.000251107 10 1 -0.000048897 -0.000002023 -0.000024699 11 1 0.000030014 -0.000000210 0.000014728 12 1 0.000030284 0.000000207 0.000014914 13 6 0.000266888 -0.000001419 0.000112720 14 1 0.000015838 0.000000492 0.000014304 15 1 0.000020700 0.000000367 0.000001316 16 8 -0.000229321 -0.000000033 -0.000085527 17 6 -0.000281500 0.000002180 -0.000137713 18 8 -0.000307535 0.000001955 -0.000137279 19 6 -0.000281748 -0.000002151 -0.000137795 20 8 -0.000308022 -0.000001983 -0.000137378 21 6 0.000270474 0.000001023 0.000115113 22 1 0.000016786 -0.000000013 0.000014020 23 1 0.000021448 -0.000000702 0.000002303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458984 RMS 0.000173408 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 16 Maximum DWI gradient std dev = 0.003336746 at pt 95 Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 13.97519 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.334398 -0.724497 1.644189 2 6 0 1.999785 -1.409169 0.700863 3 6 0 1.999213 1.409088 0.701336 4 6 0 1.333909 0.723830 1.644296 5 1 0 0.772613 -1.231886 2.443196 6 1 0 0.771456 1.230723 2.443147 7 6 0 -0.899557 -0.674350 -1.603527 8 1 0 -0.410576 -1.380403 -2.275081 9 6 0 -0.899592 0.674390 -1.603542 10 1 0 -0.410661 1.380455 -2.275120 11 1 0 2.008985 2.510372 0.693017 12 1 0 2.010258 -2.510445 0.692352 13 6 0 2.770761 -0.760586 -0.385981 14 1 0 2.365483 -1.127480 -1.369875 15 1 0 3.833181 -1.127154 -0.325718 16 8 0 -2.220019 0.000009 0.227651 17 6 0 -1.727380 -1.136345 -0.444607 18 8 0 -2.039164 -2.223232 0.004943 19 6 0 -1.727415 1.136370 -0.444618 20 8 0 -2.039205 2.223253 0.004938 21 6 0 2.771330 0.761182 -0.385100 22 1 0 2.367943 1.129472 -1.369234 23 1 0 3.833920 1.126925 -0.322675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342155 0.000000 3 C 2.425517 2.818257 0.000000 4 C 1.448326 2.425519 1.342156 0.000000 5 H 1.100662 2.138482 3.393135 2.185890 0.000000 6 H 2.185891 3.393137 2.138483 1.100662 2.462609 7 C 3.942173 3.775759 4.249232 4.182300 4.413951 8 H 4.340026 3.829740 4.737869 4.778340 4.866634 9 C 4.182745 4.249458 3.775621 3.942007 4.775588 10 H 4.778811 4.738009 3.829831 4.340104 5.521501 11 H 3.438629 3.919560 1.101359 2.133634 4.312335 12 H 2.133633 1.101358 3.919558 3.438630 2.496383 13 C 2.487173 1.481989 2.546572 2.896560 3.495562 14 H 3.210937 2.121565 3.295185 3.684660 4.133720 15 H 3.207271 2.120080 3.294055 3.681502 4.128550 16 O 3.894273 4.473976 4.473455 3.893738 3.921995 17 C 3.729232 3.908746 4.656169 4.146716 3.820799 18 O 4.039090 4.178530 5.476057 4.769724 3.851484 19 C 4.147365 4.656599 3.908368 3.729001 4.494245 20 O 4.770490 5.476518 4.178117 4.039018 5.078328 21 C 2.896555 2.546570 1.481988 2.487171 3.995803 22 H 3.685938 3.296292 2.121652 3.211719 4.759802 23 H 3.680208 3.292941 2.119992 3.206481 4.752435 6 7 8 9 10 6 H 0.000000 7 C 4.774637 0.000000 8 H 5.520585 1.090229 0.000000 9 C 4.413344 1.348741 2.216366 0.000000 10 H 4.866402 2.216367 2.760858 1.090228 0.000000 11 H 2.496385 4.886326 5.459122 4.135798 3.992648 12 H 4.312337 4.136342 3.992880 4.886873 5.459472 13 C 3.995810 3.867957 3.751503 4.124694 4.274851 14 H 4.758275 3.304604 2.930849 3.736583 3.849180 15 H 4.753983 4.923072 4.676925 5.222790 5.300799 16 O 3.920714 2.356181 3.382793 2.356181 3.382791 17 C 4.492919 1.497272 2.268076 2.303720 3.379173 18 O 5.076832 2.506973 2.925947 3.504578 4.564786 19 C 3.820006 2.303720 3.379172 1.497271 2.268074 20 O 3.850948 3.504577 4.564785 2.506971 2.925941 21 C 3.495561 4.125619 4.275855 3.868824 3.752431 22 H 4.134402 3.739683 3.852298 3.307383 2.933303 23 H 4.127861 5.224077 5.302295 4.924585 4.678973 11 12 13 14 15 11 H 0.000000 12 H 5.020816 0.000000 13 C 3.527564 2.191614 0.000000 14 H 4.197211 2.508297 1.125570 0.000000 15 H 4.194890 2.504597 1.125496 1.801222 0.000000 16 O 4.939935 4.941008 5.085561 4.984992 6.182066 17 C 5.343515 4.141348 4.514189 4.196157 5.561840 18 O 6.266415 4.117382 5.042571 4.742543 5.982905 19 C 4.140383 5.344357 4.882157 4.767907 6.004823 20 O 4.116277 6.267263 5.673790 5.702527 6.769009 21 C 2.191613 3.527559 1.521769 2.168303 2.167226 22 H 2.507711 4.198460 2.168264 2.256954 2.885864 23 H 2.505183 4.193624 2.167260 2.887088 2.254082 16 17 18 19 20 16 O 0.000000 17 C 1.409228 0.000000 18 O 2.241675 1.216811 0.000000 19 C 1.409227 2.272714 3.403853 0.000000 20 O 2.241676 3.403854 4.446485 1.216811 0.000000 21 C 5.086099 4.882882 5.674478 4.514755 5.042919 22 H 4.987497 4.770800 5.705399 4.198443 4.744224 23 H 6.182473 6.005441 6.769343 5.562680 5.983550 21 22 23 21 C 0.000000 22 H 1.125557 0.000000 23 H 1.125506 1.801216 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): 1.1160041 0.5935847 0.5072396 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 440.5222220513 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000434 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.929210972030E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=8.88D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.70D-06 Max=2.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.33D-07 Max=4.28D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.56D-08 Max=6.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.11D-08 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.79D-09 Max=2.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000425033 -0.000001638 0.000220123 2 6 0.000345026 0.000002800 0.000168096 3 6 0.000343657 -0.000002762 0.000167261 4 6 0.000423319 0.000001707 0.000218876 5 1 0.000041807 0.000000498 0.000020915 6 1 0.000041342 -0.000000419 0.000020736 7 6 -0.000423386 -0.000001722 -0.000230354 8 1 -0.000045643 0.000001952 -0.000022501 9 6 -0.000423639 0.000001856 -0.000230468 10 1 -0.000045703 -0.000001950 -0.000022511 11 1 0.000028288 -0.000000171 0.000013523 12 1 0.000028602 0.000000168 0.000013738 13 6 0.000261240 -0.000001204 0.000108851 14 1 0.000016255 0.000000464 0.000013212 15 1 0.000020463 0.000000258 0.000002194 16 8 -0.000221239 -0.000000024 -0.000080748 17 6 -0.000266529 0.000002028 -0.000127256 18 8 -0.000292781 0.000001937 -0.000127038 19 6 -0.000266831 -0.000002015 -0.000127351 20 8 -0.000293353 -0.000001964 -0.000127163 21 6 0.000265400 0.000000761 0.000111627 22 1 0.000017359 0.000000090 0.000012896 23 1 0.000021316 -0.000000651 0.000003342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425033 RMS 0.000162634 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 20 Maximum DWI gradient std dev = 0.003252257 at pt 95 Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 14.23400 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.346452 -0.724491 1.650418 2 6 0 2.009726 -1.409159 0.705612 3 6 0 2.009114 1.409077 0.706052 4 6 0 1.345908 0.723827 1.650484 5 1 0 0.786383 -1.231880 2.450612 6 1 0 0.785075 1.230723 2.450456 7 6 0 -0.911600 -0.674345 -1.610177 8 1 0 -0.425388 -1.380425 -2.283709 9 6 0 -0.911642 0.674389 -1.610196 10 1 0 -0.425493 1.380483 -2.283757 11 1 0 2.018677 2.510355 0.697563 12 1 0 2.020066 -2.510428 0.696987 13 6 0 2.778421 -0.760586 -0.382840 14 1 0 2.371169 -1.127429 -1.365910 15 1 0 3.840956 -1.127206 -0.324796 16 8 0 -2.224968 0.000008 0.226092 17 6 0 -1.735095 -1.136342 -0.448177 18 8 0 -2.045527 -2.223239 0.002265 19 6 0 -1.735140 1.136367 -0.448190 20 8 0 -2.045583 2.223259 0.002256 21 6 0 2.779123 0.761176 -0.381870 22 1 0 2.374105 1.129594 -1.365256 23 1 0 3.841878 1.126790 -0.321320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342147 0.000000 3 C 2.425502 2.818236 0.000000 4 C 1.448318 2.425503 1.342148 0.000000 5 H 1.100650 2.138462 3.393112 2.185878 0.000000 6 H 2.185879 3.393114 2.138463 1.100650 2.462603 7 C 3.966459 3.799602 4.270379 4.205133 4.436666 8 H 4.364289 3.855729 4.758865 4.800338 4.889197 9 C 4.205646 4.270659 3.799420 3.966235 4.796594 10 H 4.800879 4.759067 3.855786 4.364323 5.541420 11 H 3.438611 3.919532 1.101352 2.133626 4.312314 12 H 2.133625 1.101352 3.919531 3.438612 2.496369 13 C 2.487163 1.481981 2.546558 2.896547 3.495538 14 H 3.211018 2.121607 3.295144 3.684690 4.133799 15 H 3.207211 2.120057 3.294090 3.681484 4.128470 16 O 3.912626 4.488688 4.488127 3.912028 3.941354 17 C 3.750954 3.928020 4.672313 4.166196 3.843170 18 O 4.058100 4.195533 5.489002 4.785776 3.872584 19 C 4.166912 4.672791 3.927605 3.750664 4.513283 20 O 4.786603 5.489508 4.195091 4.057975 5.094356 21 C 2.896541 2.546556 1.481980 2.487160 3.995778 22 H 3.686189 3.296443 2.121709 3.211935 4.760070 23 H 3.679965 3.292781 2.119954 3.206284 4.752155 6 7 8 9 10 6 H 0.000000 7 C 4.795491 0.000000 8 H 5.540364 1.090227 0.000000 9 C 4.435906 1.348733 2.216376 0.000000 10 H 4.888832 2.216377 2.760908 1.090227 0.000000 11 H 2.496371 4.904539 5.477190 4.157319 4.017318 12 H 4.312316 4.157989 4.017673 4.905208 5.477662 13 C 3.995786 3.889737 3.776493 4.145133 4.296828 14 H 4.758279 3.322879 2.954166 3.752742 3.866961 15 H 4.753973 4.944095 4.701399 5.242632 5.322464 16 O 3.939901 2.356177 3.382777 2.356177 3.382775 17 C 4.511799 1.497275 2.268058 2.303717 3.379175 18 O 5.092720 2.506957 2.925895 3.504564 4.564781 19 C 3.842205 2.303716 3.379175 1.497274 2.268055 20 O 3.871878 3.504564 4.564779 2.506955 2.925888 21 C 3.495536 4.146191 4.297947 3.890767 3.777603 22 H 4.134598 3.756333 3.870519 3.326160 2.957082 23 H 4.127661 5.244120 5.324158 4.945890 4.703826 11 12 13 14 15 11 H 0.000000 12 H 5.020783 0.000000 13 C 3.527539 2.191593 0.000000 14 H 4.197099 2.508287 1.125546 0.000000 15 H 4.194969 2.504593 1.125504 1.801164 0.000000 16 O 4.953045 4.954225 5.097373 4.993001 6.194314 17 C 5.357418 4.159417 4.529602 4.207579 5.577424 18 O 6.277588 4.134509 5.055506 4.751832 5.996577 19 C 4.158333 5.358369 4.896421 4.777944 6.019288 20 O 4.133290 6.278530 5.685301 5.710226 6.781145 21 C 2.191593 3.527534 1.521763 2.168315 2.167195 22 H 2.507598 4.198565 2.168270 2.257025 2.885716 23 H 2.505281 4.193483 2.167236 2.887154 2.253999 16 17 18 19 20 16 O 0.000000 17 C 1.409221 0.000000 18 O 2.241679 1.216803 0.000000 19 C 1.409220 2.272710 3.403851 0.000000 20 O 2.241679 3.403853 4.446498 1.216804 0.000000 21 C 5.098032 4.897259 5.686084 4.530313 5.055989 22 H 4.995981 4.781321 5.713558 4.210338 4.753928 23 H 6.194830 6.020008 6.781514 5.578469 5.997428 21 22 23 21 C 0.000000 22 H 1.125531 0.000000 23 H 1.125516 1.801158 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): 1.1147262 0.5889202 0.5040908 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 440.0189303635 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000447 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.930209321784E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=8.92D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.69D-06 Max=2.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.32D-07 Max=4.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.52D-08 Max=6.77D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.11D-08 Max=1.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.78D-09 Max=2.17D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000392723 -0.000001300 0.000197795 2 6 0.000325860 0.000002269 0.000154423 3 6 0.000324262 -0.000002223 0.000153439 4 6 0.000390709 0.000001381 0.000196335 5 1 0.000038069 0.000000404 0.000018665 6 1 0.000037528 -0.000000317 0.000018450 7 6 -0.000397100 -0.000001647 -0.000211375 8 1 -0.000042686 0.000001884 -0.000020497 9 6 -0.000397384 0.000001796 -0.000211507 10 1 -0.000042754 -0.000001882 -0.000020507 11 1 0.000026666 -0.000000134 0.000012395 12 1 0.000027033 0.000000129 0.000012647 13 6 0.000256066 -0.000000995 0.000105270 14 1 0.000016642 0.000000446 0.000012170 15 1 0.000020267 0.000000142 0.000003021 16 8 -0.000213133 -0.000000027 -0.000075874 17 6 -0.000252384 0.000001894 -0.000117425 18 8 -0.000278540 0.000001927 -0.000117216 19 6 -0.000252730 -0.000001880 -0.000117536 20 8 -0.000279216 -0.000001959 -0.000117378 21 6 0.000260927 0.000000505 0.000108517 22 1 0.000017939 0.000000196 0.000011826 23 1 0.000021236 -0.000000608 0.000004363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397384 RMS 0.000152555 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 20 Maximum DWI gradient std dev = 0.003172073 at pt 95 Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 14.49282 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.358326 -0.724485 1.656368 2 6 0 2.019739 -1.409149 0.710267 3 6 0 2.019077 1.409066 0.710666 4 6 0 1.357713 0.723825 1.656384 5 1 0 0.799771 -1.231873 2.457604 6 1 0 0.798275 1.230724 2.457313 7 6 0 -0.923651 -0.674339 -1.616694 8 1 0 -0.440165 -1.380446 -2.292155 9 6 0 -0.923703 0.674387 -1.616717 10 1 0 -0.440293 1.380512 -2.292214 11 1 0 2.028425 2.510338 0.702002 12 1 0 2.029957 -2.510412 0.701537 13 6 0 2.786431 -0.760586 -0.379594 14 1 0 2.377430 -1.127355 -1.361938 15 1 0 3.849053 -1.127283 -0.323519 16 8 0 -2.230050 0.000007 0.224538 17 6 0 -1.742889 -1.136340 -0.451686 18 8 0 -2.051984 -2.223245 -0.000365 19 6 0 -1.742945 1.136365 -0.451703 20 8 0 -2.052057 2.223264 -0.000378 21 6 0 2.787299 0.761170 -0.378513 22 1 0 2.380962 1.129737 -1.361268 23 1 0 3.850203 1.126631 -0.319499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342140 0.000000 3 C 2.425486 2.818215 0.000000 4 C 1.448310 2.425488 1.342141 0.000000 5 H 1.100639 2.138443 3.393090 2.185866 0.000000 6 H 2.185867 3.393093 2.138444 1.100639 2.462598 7 C 3.990347 3.823380 4.291483 4.227591 4.458804 8 H 4.388130 3.881557 4.779768 4.821958 4.911183 9 C 4.228190 4.291833 3.823143 3.990050 4.817083 10 H 4.822586 4.780047 3.881572 4.388108 5.560853 11 H 3.438594 3.919505 1.101346 2.133619 4.312294 12 H 2.133618 1.101346 3.919504 3.438595 2.496356 13 C 2.487153 1.481974 2.546544 2.896535 3.495515 14 H 3.211082 2.121646 3.295077 3.684693 4.133865 15 H 3.207167 2.120036 3.294149 3.681493 4.128402 16 O 3.930836 4.503595 4.502983 3.930158 3.960294 17 C 3.772406 3.947395 4.688555 4.185440 3.864998 18 O 4.076918 4.212681 5.502071 4.801674 3.893191 19 C 4.186240 4.689095 3.946933 3.772042 4.531890 20 O 4.802577 5.502633 4.212201 4.076728 5.110046 21 C 2.896528 2.546541 1.481973 2.487150 3.995754 22 H 3.686469 3.296617 2.121767 3.212169 4.760373 23 H 3.679692 3.292597 2.119913 3.206068 4.751840 6 7 8 9 10 6 H 0.000000 7 C 4.815789 0.000000 8 H 5.559621 1.090227 0.000000 9 C 4.457852 1.348726 2.216386 0.000000 10 H 4.910651 2.216387 2.760958 1.090226 0.000000 11 H 2.496358 4.922730 5.495190 4.178784 4.041832 12 H 4.312296 4.179613 4.042341 4.923552 5.495814 13 C 3.995763 3.911849 3.801715 4.165899 4.319046 14 H 4.758251 3.341745 2.977952 3.769439 3.885147 15 H 4.753996 4.965498 4.726205 5.262850 5.344463 16 O 3.958624 2.356174 3.382763 2.356173 3.382760 17 C 4.530208 1.497278 2.268040 2.303714 3.379178 18 O 5.108234 2.506943 2.925845 3.504552 4.564776 19 C 3.863816 2.303714 3.379177 1.497277 2.268037 20 O 3.892271 3.504551 4.564774 2.506941 2.925838 21 C 3.495513 4.167125 4.320309 3.913083 3.803050 22 H 4.134811 3.773645 3.889258 3.345655 2.981447 23 H 4.127444 5.264589 5.346407 4.967644 4.729103 11 12 13 14 15 11 H 0.000000 12 H 5.020751 0.000000 13 C 3.527516 2.191573 0.000000 14 H 4.196959 2.508290 1.125523 0.000000 15 H 4.195077 2.504575 1.125512 1.801108 0.000000 16 O 4.966321 4.967635 5.109654 5.001673 6.206984 17 C 5.371412 4.177603 4.545452 4.219677 5.593419 18 O 6.288868 4.151792 5.068871 4.761782 6.010641 19 C 4.176370 5.372499 4.911097 4.788575 6.034151 20 O 4.150431 6.289930 5.697204 5.718466 6.793651 21 C 2.191573 3.527510 1.521757 2.168328 2.167164 22 H 2.507474 4.198697 2.168274 2.257095 2.885543 23 H 2.505392 4.193316 2.167213 2.887246 2.253918 16 17 18 19 20 16 O 0.000000 17 C 1.409216 0.000000 18 O 2.241682 1.216796 0.000000 19 C 1.409214 2.272705 3.403850 0.000000 20 O 2.241683 3.403851 4.446509 1.216796 0.000000 21 C 5.110463 4.912078 5.698104 4.546344 5.069524 22 H 5.005247 4.792556 5.722373 4.223027 4.764397 23 H 6.207636 6.034998 6.794066 5.594719 6.011749 21 22 23 21 C 0.000000 22 H 1.125505 0.000000 23 H 1.125526 1.801101 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): 1.1135405 0.5842785 0.5009261 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 439.5177547904 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000461 0.000000 0.000180 Rot= 1.000000 0.000000 -0.000031 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.931145200311E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=8.95D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.69D-06 Max=2.44D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.30D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.49D-08 Max=6.80D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.10D-08 Max=1.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=2.16D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000362096 -0.000000963 0.000176855 2 6 0.000307865 0.000001749 0.000141662 3 6 0.000305974 -0.000001700 0.000140473 4 6 0.000359724 0.000001057 0.000175141 5 1 0.000034518 0.000000315 0.000016561 6 1 0.000033886 -0.000000218 0.000016296 7 6 -0.000372767 -0.000001578 -0.000193957 8 1 -0.000039959 0.000001822 -0.000018667 9 6 -0.000373094 0.000001745 -0.000194110 10 1 -0.000040033 -0.000001822 -0.000018677 11 1 0.000025133 -0.000000098 0.000011334 12 1 0.000025567 0.000000091 0.000011633 13 6 0.000251251 -0.000000796 0.000101930 14 1 0.000016987 0.000000440 0.000011188 15 1 0.000020091 0.000000020 0.000003786 16 8 -0.000205043 -0.000000028 -0.000070951 17 6 -0.000239010 0.000001768 -0.000108207 18 8 -0.000264835 0.000001925 -0.000107850 19 6 -0.000239411 -0.000001757 -0.000108337 20 8 -0.000265630 -0.000001959 -0.000108051 21 6 0.000256971 0.000000261 0.000105759 22 1 0.000018529 0.000000306 0.000010825 23 1 0.000021188 -0.000000581 0.000005364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373094 RMS 0.000143151 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.003109269 at pt 190 Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 14.75163 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.369993 -0.724479 1.662018 2 6 0 2.029824 -1.409139 0.714820 3 6 0 2.029098 1.409056 0.715167 4 6 0 1.369293 0.723824 1.661970 5 1 0 0.812733 -1.231866 2.464141 6 1 0 0.810998 1.230726 2.463680 7 6 0 -0.935714 -0.674333 -1.623076 8 1 0 -0.454911 -1.380465 -2.300422 9 6 0 -0.935779 0.674387 -1.623104 10 1 0 -0.455068 1.380540 -2.300494 11 1 0 2.038220 2.510323 0.706325 12 1 0 2.039936 -2.510397 0.706000 13 6 0 2.794807 -0.760586 -0.376237 14 1 0 2.384294 -1.127251 -1.357963 15 1 0 3.857490 -1.127390 -0.321869 16 8 0 -2.235259 0.000006 0.222998 17 6 0 -1.750759 -1.136338 -0.455128 18 8 0 -2.058528 -2.223250 -0.002939 19 6 0 -1.750829 1.136364 -0.455150 20 8 0 -2.058623 2.223269 -0.002959 21 6 0 2.795885 0.761164 -0.375015 22 1 0 2.388575 1.129908 -1.357271 23 1 0 3.858926 1.126443 -0.317165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342133 0.000000 3 C 2.425472 2.818195 0.000000 4 C 1.448302 2.425474 1.342134 0.000000 5 H 1.100628 2.138425 3.393069 2.185854 0.000000 6 H 2.185855 3.393072 2.138427 1.100628 2.462592 7 C 4.013806 3.847091 4.312540 4.249639 4.480318 8 H 4.411521 3.907226 4.800573 4.843171 4.932551 9 C 4.250345 4.312977 3.846784 4.013417 4.837010 10 H 4.843908 4.800949 3.907186 4.411427 5.579760 11 H 3.438577 3.919480 1.101340 2.133612 4.312274 12 H 2.133611 1.101340 3.919478 3.438579 2.496343 13 C 2.487144 1.481967 2.546531 2.896524 3.495493 14 H 3.211124 2.121683 3.294978 3.684657 4.133912 15 H 3.207146 2.120016 3.294240 3.681540 4.128355 16 O 3.948860 4.518685 4.518008 3.948082 3.978754 17 C 3.793551 3.966863 4.704884 4.204406 3.886225 18 O 4.095505 4.229962 5.515253 4.817378 3.913243 19 C 4.205314 4.705502 3.966340 3.793093 4.550013 20 O 4.818378 5.515885 4.229434 4.095233 5.125350 21 C 2.896515 2.546528 1.481965 2.487140 3.995730 22 H 3.686782 3.296820 2.121826 3.212423 4.760719 23 H 3.679384 3.292383 2.119870 3.205831 4.751481 6 7 8 9 10 6 H 0.000000 7 C 4.835476 0.000000 8 H 5.578307 1.090226 0.000000 9 C 4.479124 1.348720 2.216396 0.000000 10 H 4.931807 2.216398 2.761005 1.090225 0.000000 11 H 2.496345 4.940893 5.513117 4.200187 4.066184 12 H 4.312276 4.201217 4.066889 4.941908 5.513932 13 C 3.995742 3.934315 3.827193 4.187015 4.341529 14 H 4.758179 3.361231 3.002238 3.786698 3.903761 15 H 4.754063 4.987304 4.751370 5.283468 5.366826 16 O 3.976809 2.356170 3.382749 2.356169 3.382746 17 C 4.548080 1.497280 2.268023 2.303711 3.379181 18 O 5.123314 2.506930 2.925799 3.504540 4.564772 19 C 3.884769 2.303711 3.379180 1.497279 2.268019 20 O 3.912055 3.504540 4.564770 2.506928 2.925791 21 C 3.495491 4.188453 4.342976 3.935806 3.828810 22 H 4.135044 3.791680 3.908570 3.365931 3.006458 23 H 4.127208 5.285525 5.369086 4.989892 4.754861 11 12 13 14 15 11 H 0.000000 12 H 5.020720 0.000000 13 C 3.527493 2.191553 0.000000 14 H 4.196783 2.508310 1.125500 0.000000 15 H 4.195221 2.504541 1.125520 1.801054 0.000000 16 O 4.979751 4.981236 5.122417 5.011030 6.220088 17 C 5.385487 4.195906 4.561752 4.232476 5.609838 18 O 6.300247 4.169228 5.082677 4.772418 6.025105 19 C 4.194482 5.386746 4.926201 4.799819 6.049428 20 O 4.167686 6.301460 5.709511 5.727262 6.806542 21 C 2.191554 3.527487 1.521751 2.168341 2.167133 22 H 2.507334 4.198864 2.168276 2.257163 2.885336 23 H 2.505519 4.193113 2.167191 2.887375 2.253839 16 17 18 19 20 16 O 0.000000 17 C 1.409210 0.000000 18 O 2.241685 1.216789 0.000000 19 C 1.409208 2.272702 3.403848 0.000000 20 O 2.241685 3.403850 4.446519 1.216789 0.000000 21 C 5.123416 4.927362 5.710560 4.562872 5.083544 22 H 5.015354 4.804562 5.731894 4.236570 4.775685 23 H 6.220911 6.050436 6.807015 5.611461 6.026537 21 22 23 21 C 0.000000 22 H 1.125478 0.000000 23 H 1.125537 1.801046 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): 1.1124483 0.5796619 0.4977478 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 439.0189052806 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000474 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.932023006347E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=8.97D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=2.44D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.29D-07 Max=4.25D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.45D-08 Max=6.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.10D-08 Max=1.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=2.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000333186 -0.000000638 0.000157287 2 6 0.000290985 0.000001264 0.000129787 3 6 0.000288744 -0.000001209 0.000128343 4 6 0.000330354 0.000000751 0.000155243 5 1 0.000031172 0.000000231 0.000014596 6 1 0.000030433 -0.000000127 0.000014266 7 6 -0.000350259 -0.000001513 -0.000177995 8 1 -0.000037442 0.000001764 -0.000016994 9 6 -0.000350627 0.000001700 -0.000178167 10 1 -0.000037527 -0.000001766 -0.000017005 11 1 0.000023690 -0.000000066 0.000010340 12 1 0.000024204 0.000000055 0.000010698 13 6 0.000246672 -0.000000615 0.000098785 14 1 0.000017282 0.000000454 0.000010274 15 1 0.000019913 -0.000000106 0.000004476 16 8 -0.000196987 -0.000000032 -0.000066048 17 6 -0.000226381 0.000001651 -0.000099575 18 8 -0.000251676 0.000001930 -0.000098959 19 6 -0.000226852 -0.000001637 -0.000099734 20 8 -0.000252607 -0.000001969 -0.000099205 21 6 0.000253447 0.000000041 0.000103330 22 1 0.000019132 0.000000414 0.000009909 23 1 0.000021144 -0.000000576 0.000006347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350627 RMS 0.000134397 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 24 Maximum DWI gradient std dev = 0.003081983 at pt 190 Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 15.01044 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.381426 -0.724472 1.667347 2 6 0 2.039977 -1.409130 0.719266 3 6 0 2.039170 1.409045 0.719547 4 6 0 1.380615 0.723823 1.667219 5 1 0 0.825227 -1.231857 2.470194 6 1 0 0.823189 1.230729 2.469517 7 6 0 -0.947792 -0.674326 -1.629323 8 1 0 -0.469632 -1.380483 -2.308512 9 6 0 -0.947871 0.674387 -1.629358 10 1 0 -0.469823 1.380568 -2.308600 11 1 0 2.048055 2.510307 0.710521 12 1 0 2.050005 -2.510382 0.710375 13 6 0 2.803564 -0.760588 -0.372766 14 1 0 2.391776 -1.127108 -1.353986 15 1 0 3.866276 -1.127539 -0.319840 16 8 0 -2.240588 0.000005 0.221483 17 6 0 -1.758700 -1.136336 -0.458498 18 8 0 -2.065153 -2.223255 -0.005450 19 6 0 -1.758788 1.136363 -0.458527 20 8 0 -2.065275 2.223272 -0.005477 21 6 0 2.804906 0.761156 -0.371364 22 1 0 2.397006 1.130114 -1.353266 23 1 0 3.868075 1.126216 -0.314266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342127 0.000000 3 C 2.425458 2.818175 0.000000 4 C 1.448295 2.425461 1.342127 0.000000 5 H 1.100618 2.138409 3.393050 2.185843 0.000000 6 H 2.185844 3.393053 2.138411 1.100618 2.462587 7 C 4.036806 3.870732 4.333540 4.271239 4.501163 8 H 4.434436 3.932734 4.821275 4.863944 4.953259 9 C 4.272083 4.334088 3.870334 4.036299 4.856333 10 H 4.864820 4.821772 3.932624 4.434250 5.598106 11 H 3.438562 3.919455 1.101335 2.133606 4.312256 12 H 2.133605 1.101334 3.919453 3.438563 2.496331 13 C 2.487135 1.481960 2.546518 2.896514 3.495473 14 H 3.211133 2.121714 3.294836 3.684572 4.133932 15 H 3.207157 2.120000 3.294374 3.681637 4.128335 16 O 3.966658 4.533948 4.533188 3.965750 3.996674 17 C 3.814347 3.986414 4.721290 4.223052 3.906795 18 O 4.113820 4.247365 5.528535 4.832847 3.932682 19 C 4.224096 4.722007 3.985812 3.813769 4.567604 20 O 4.833972 5.529258 4.246774 4.113443 5.140220 21 C 2.896503 2.546514 1.481958 2.487131 3.995708 22 H 3.687140 3.297062 2.121887 3.212702 4.761118 23 H 3.679030 3.292128 2.119824 3.205567 4.751068 6 7 8 9 10 6 H 0.000000 7 C 4.854492 0.000000 8 H 5.596371 1.090225 0.000000 9 C 4.499660 1.348714 2.216406 0.000000 10 H 4.952245 2.216408 2.761051 1.090225 0.000000 11 H 2.496334 4.959018 5.530963 4.221517 4.090368 12 H 4.312258 4.222804 4.091323 4.960279 5.532020 13 C 3.995723 3.957151 3.852946 4.208496 4.364294 14 H 4.758049 3.381350 3.027040 3.804530 3.922815 15 H 4.754189 5.009530 4.776912 5.304506 5.389575 16 O 3.994379 2.356167 3.382736 2.356166 3.382732 17 C 4.565350 1.497283 2.268007 2.303709 3.379184 18 O 5.137897 2.506918 2.925756 3.504530 4.564769 19 C 3.904990 2.303709 3.379183 1.497282 2.268003 20 O 3.931152 3.504529 4.564767 2.506916 2.925746 21 C 3.495470 4.210203 4.365977 3.958965 3.854919 22 H 4.135299 3.810497 3.928512 3.387051 3.032178 23 H 4.126948 5.306967 5.392240 5.012678 4.781152 11 12 13 14 15 11 H 0.000000 12 H 5.020690 0.000000 13 C 3.527472 2.191535 0.000000 14 H 4.196560 2.508354 1.125477 0.000000 15 H 4.195413 2.504483 1.125527 1.801002 0.000000 16 O 4.993319 4.995022 5.135669 5.021083 6.233632 17 C 5.399630 4.214321 4.578514 4.245990 5.626691 18 O 6.311712 4.186810 5.096933 4.783754 6.039974 19 C 4.212654 5.401110 4.941744 4.811686 6.065132 20 O 4.185036 6.313118 5.722230 5.736621 6.819828 21 C 2.191535 3.527464 1.521745 2.168355 2.167102 22 H 2.507174 4.199076 2.168276 2.257228 2.885085 23 H 2.505667 4.192865 2.167172 2.887550 2.253763 16 17 18 19 20 16 O 0.000000 17 C 1.409205 0.000000 18 O 2.241687 1.216782 0.000000 19 C 1.409203 2.272699 3.403846 0.000000 20 O 2.241688 3.403849 4.446527 1.216783 0.000000 21 C 5.136908 4.943134 5.723468 4.579921 5.098070 22 H 5.026357 4.817396 5.742174 4.251027 4.787848 23 H 6.234672 6.066345 6.820375 5.628721 6.041814 21 22 23 21 C 0.000000 22 H 1.125452 0.000000 23 H 1.125547 1.800994 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): 1.1114507 0.5750731 0.4945583 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 438.5226526912 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000488 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.932846962912E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=9.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.67D-06 Max=2.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.28D-07 Max=4.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.41D-08 Max=6.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.10D-08 Max=1.06D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.76D-09 Max=2.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000306020 -0.000000344 0.000139065 2 6 0.000275166 0.000000830 0.000118789 3 6 0.000272497 -0.000000777 0.000117003 4 6 0.000302612 0.000000479 0.000136607 5 1 0.000028043 0.000000157 0.000012762 6 1 0.000027172 -0.000000050 0.000012339 7 6 -0.000329424 -0.000001452 -0.000163366 8 1 -0.000035120 0.000001712 -0.000015469 9 6 -0.000329855 0.000001663 -0.000163569 10 1 -0.000035216 -0.000001716 -0.000015479 11 1 0.000022324 -0.000000040 0.000009406 12 1 0.000022943 0.000000023 0.000009841 13 6 0.000242201 -0.000000453 0.000095779 14 1 0.000017511 0.000000489 0.000009436 15 1 0.000019709 -0.000000240 0.000005077 16 8 -0.000189009 -0.000000035 -0.000061214 17 6 -0.000214456 0.000001540 -0.000091520 18 8 -0.000239069 0.000001943 -0.000090553 19 6 -0.000215002 -0.000001527 -0.000091704 20 8 -0.000240160 -0.000001982 -0.000090856 21 6 0.000250286 -0.000000140 0.000101214 22 1 0.000019755 0.000000521 0.000009098 23 1 0.000021073 -0.000000603 0.000007313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329855 RMS 0.000126265 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 26 Maximum DWI gradient std dev = 0.003097843 at pt 190 Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 15.26925 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.392600 -0.724465 1.672338 2 6 0 2.050196 -1.409121 0.723601 3 6 0 2.049283 1.409035 0.723797 4 6 0 1.391646 0.723823 1.672106 5 1 0 0.837219 -1.231847 2.475739 6 1 0 0.834791 1.230733 2.474785 7 6 0 -0.959883 -0.674320 -1.635433 8 1 0 -0.484329 -1.380498 -2.316426 9 6 0 -0.959980 0.674389 -1.635476 10 1 0 -0.484562 1.380597 -2.316533 11 1 0 2.057917 2.510292 0.714578 12 1 0 2.060169 -2.510368 0.714662 13 6 0 2.812708 -0.760590 -0.369179 14 1 0 2.399877 -1.126914 -1.350010 15 1 0 3.875416 -1.127740 -0.317432 16 8 0 -2.246027 0.000003 0.220000 17 6 0 -1.766708 -1.136335 -0.461790 18 8 0 -2.071851 -2.223259 -0.007889 19 6 0 -1.766818 1.136362 -0.461827 20 8 0 -2.072006 2.223275 -0.007925 21 6 0 2.814387 0.761148 -0.367549 22 1 0 2.406320 1.130366 -1.349254 23 1 0 3.877675 1.125940 -0.310747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342121 0.000000 3 C 2.425445 2.818156 0.000000 4 C 1.448288 2.425448 1.342122 0.000000 5 H 1.100608 2.138393 3.393031 2.185832 0.000000 6 H 2.185834 3.393034 2.138397 1.100608 2.462581 7 C 4.059316 3.894298 4.354471 4.292355 4.521300 8 H 4.456846 3.958080 4.841863 4.884244 4.973271 9 C 4.293374 4.355161 3.893783 4.058657 4.875013 10 H 4.885296 4.842514 3.957876 4.456540 5.615856 11 H 3.438547 3.919431 1.101329 2.133600 4.312238 12 H 2.133599 1.101329 3.919429 3.438548 2.496321 13 C 2.487128 1.481953 2.546505 2.896505 3.495454 14 H 3.211100 2.121740 3.294637 3.684419 4.133917 15 H 3.207209 2.119989 3.294563 3.681801 4.128351 16 O 3.984187 4.549371 4.548502 3.983114 4.014003 17 C 3.834758 4.006036 4.737754 4.241333 3.926657 18 O 4.131824 4.264877 5.541902 4.848040 3.951455 19 C 4.242554 4.738599 4.005332 3.834026 4.584617 20 O 4.849325 5.542742 4.264203 4.131314 5.154614 21 C 2.896492 2.546501 1.481951 2.487122 3.995686 22 H 3.687553 3.297355 2.121951 3.213014 4.761586 23 H 3.678617 3.291822 2.119775 3.205268 4.750583 6 7 8 9 10 6 H 0.000000 7 C 4.872779 0.000000 8 H 5.613760 1.090225 0.000000 9 C 4.519399 1.348709 2.216415 0.000000 10 H 4.971908 2.216418 2.761095 1.090225 0.000000 11 H 2.496325 4.977090 5.548716 4.242759 4.114371 12 H 4.312241 4.244377 4.115649 4.978667 5.550082 13 C 3.995704 3.980363 3.878983 4.230349 4.387352 14 H 4.757841 3.402102 3.052361 3.822934 3.942305 15 H 4.754395 5.032180 4.802836 5.325971 5.412722 16 O 4.011257 2.356165 3.382724 2.356163 3.382720 17 C 4.581951 1.497285 2.267992 2.303708 3.379188 18 O 5.151922 2.506908 2.925716 3.504520 4.564767 19 C 3.924406 2.303707 3.379187 1.497284 2.267987 20 O 3.949488 3.504519 4.564765 2.506905 2.925705 21 C 3.495450 4.232401 4.389339 3.982589 3.881407 22 H 4.135584 3.830159 3.949141 3.409079 3.058667 23 H 4.126659 5.328949 5.415908 5.036042 4.808029 11 12 13 14 15 11 H 0.000000 12 H 5.020661 0.000000 13 C 3.527451 2.191517 0.000000 14 H 4.196276 2.508429 1.125456 0.000000 15 H 4.195667 2.504396 1.125533 1.800953 0.000000 16 O 5.007004 5.008990 5.149411 5.031829 6.247616 17 C 5.413824 4.232848 4.595739 4.260218 5.643977 18 O 6.323247 4.204534 5.111639 4.795791 6.055243 19 C 4.230864 5.415589 4.957729 4.824172 6.081267 20 O 4.202459 6.324902 5.735363 5.746538 6.833515 21 C 2.191518 3.527441 1.521740 2.168369 2.167070 22 H 2.506988 4.199347 2.168274 2.257289 2.884777 23 H 2.505842 4.192556 2.167156 2.887785 2.253690 16 17 18 19 20 16 O 0.000000 17 C 1.409201 0.000000 18 O 2.241688 1.216776 0.000000 19 C 1.409199 2.272697 3.403845 0.000000 20 O 2.241689 3.403847 4.446534 1.216777 0.000000 21 C 5.150956 4.959411 5.736843 4.597512 5.113119 22 H 5.038315 4.831117 5.753267 4.266456 4.800940 23 H 6.248932 6.082743 6.834158 5.646525 6.057603 21 22 23 21 C 0.000000 22 H 1.125426 0.000000 23 H 1.125558 1.800944 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): 1.1105488 0.5705155 0.4913607 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 438.0293273261 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000502 0.000000 0.000178 Rot= 1.000000 -0.000001 -0.000019 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.933621091814E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=9.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.67D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.26D-07 Max=4.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.38D-08 Max=6.85D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.09D-08 Max=1.06D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.76D-09 Max=2.14D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000280614 -0.000000099 0.000122154 2 6 0.000260370 0.000000474 0.000108657 3 6 0.000257156 -0.000000428 0.000106410 4 6 0.000276489 0.000000263 0.000119177 5 1 0.000025143 0.000000097 0.000011049 6 1 0.000024115 0.000000007 0.000010499 7 6 -0.000310130 -0.000001392 -0.000149966 8 1 -0.000032975 0.000001663 -0.000014077 9 6 -0.000310616 0.000001632 -0.000150197 10 1 -0.000033082 -0.000001669 -0.000014085 11 1 0.000021027 -0.000000021 0.000008524 12 1 0.000021777 -0.000000004 0.000009060 13 6 0.000237701 -0.000000318 0.000092848 14 1 0.000017660 0.000000553 0.000008682 15 1 0.000019455 -0.000000383 0.000005575 16 8 -0.000181148 -0.000000036 -0.000056493 17 6 -0.000203195 0.000001436 -0.000084014 18 8 -0.000227012 0.000001961 -0.000082645 19 6 -0.000203830 -0.000001420 -0.000084236 20 8 -0.000228295 -0.000002001 -0.000083010 21 6 0.000247421 -0.000000266 0.000099404 22 1 0.000020414 0.000000623 0.000008420 23 1 0.000020941 -0.000000671 0.000008267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310616 RMS 0.000118724 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 28 Maximum DWI gradient std dev = 0.003154361 at pt 143 Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 15.52806 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403493 -0.724457 1.676975 2 6 0 2.060477 -1.409113 0.727821 3 6 0 2.059424 1.409025 0.727907 4 6 0 1.402354 0.723824 1.676609 5 1 0 0.848679 -1.231835 2.480757 6 1 0 0.845746 1.230738 2.479445 7 6 0 -0.971987 -0.674312 -1.641406 8 1 0 -0.499000 -1.380511 -2.324163 9 6 0 -0.972106 0.674391 -1.641459 10 1 0 -0.499285 1.380626 -2.324293 11 1 0 2.067788 2.510277 0.718483 12 1 0 2.070434 -2.510354 0.718863 13 6 0 2.822240 -0.760593 -0.365480 14 1 0 2.408583 -1.126653 -1.346039 15 1 0 3.884906 -1.128009 -0.314662 16 8 0 -2.251568 0.000001 0.218560 17 6 0 -1.774777 -1.136333 -0.464998 18 8 0 -2.078613 -2.223263 -0.010249 19 6 0 -1.774914 1.136362 -0.465044 20 8 0 -2.078810 2.223277 -0.010299 21 6 0 2.824351 0.761139 -0.363555 22 1 0 2.416585 1.130679 -1.345235 23 1 0 3.887755 1.125597 -0.306547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342115 0.000000 3 C 2.425433 2.818138 0.000000 4 C 1.448282 2.425437 1.342117 0.000000 5 H 1.100599 2.138380 3.393012 2.185821 0.000000 6 H 2.185824 3.393017 2.138384 1.100599 2.462575 7 C 4.081308 3.917781 4.375317 4.312947 4.540692 8 H 4.478727 3.983258 4.862323 4.904034 4.992555 9 C 4.314192 4.376189 3.917111 4.080451 4.893017 10 H 4.905312 4.863170 3.982929 4.478263 5.632980 11 H 3.438532 3.919408 1.101324 2.133594 4.312221 12 H 2.133593 1.101323 3.919406 3.438534 2.496311 13 C 2.487121 1.481947 2.546493 2.896497 3.495437 14 H 3.211010 2.121758 3.294364 3.684178 4.133853 15 H 3.207317 2.119984 3.294826 3.682053 4.128417 16 O 4.001411 4.564941 4.563928 4.000123 4.030694 17 C 3.854749 4.025717 4.754258 4.259205 3.945772 18 O 4.149483 4.282482 5.555335 4.862916 3.969519 19 C 4.260653 4.755269 4.024876 3.853816 4.601015 20 O 4.864408 5.556327 4.281698 4.148798 5.168496 21 C 2.896480 2.546487 1.481945 2.487114 3.995665 22 H 3.688040 3.297713 2.122017 3.213368 4.762144 23 H 3.678127 3.291446 2.119721 3.204925 4.750004 6 7 8 9 10 6 H 0.000000 7 C 4.890274 0.000000 8 H 5.630418 1.090225 0.000000 9 C 4.538276 1.348704 2.216425 0.000000 10 H 4.990738 2.216428 2.761137 1.090225 0.000000 11 H 2.496316 4.995090 5.566357 4.263890 4.138171 12 H 4.312224 4.265940 4.139872 4.997076 5.568122 13 C 3.995688 4.003947 3.905301 4.252572 4.410703 14 H 4.757529 3.423465 3.078183 3.841887 3.962212 15 H 4.754704 5.055245 4.829128 5.347860 5.436267 16 O 4.027365 2.356162 3.382713 2.356161 3.382709 17 C 4.597816 1.497288 2.267978 2.303706 3.379192 18 O 5.165324 2.506899 2.925680 3.504512 4.564766 19 C 3.942941 2.303705 3.379190 1.497287 2.267972 20 O 3.966987 3.504510 4.564763 2.506895 2.925668 21 C 3.495433 4.255068 4.413084 4.006700 3.908301 22 H 4.135906 3.850731 3.970518 3.432080 3.085989 23 H 4.126332 5.351505 5.440126 5.060022 4.835541 11 12 13 14 15 11 H 0.000000 12 H 5.020633 0.000000 13 C 3.527431 2.191501 0.000000 14 H 4.195909 2.508544 1.125437 0.000000 15 H 4.196002 2.504269 1.125538 1.800908 0.000000 16 O 5.020782 5.023136 5.163636 5.043247 6.262033 17 C 5.428048 4.251483 4.613420 4.275141 5.661685 18 O 6.334832 4.222395 5.126788 4.808515 6.070898 19 C 4.249087 5.430182 4.974151 4.837255 6.097832 20 O 4.219926 6.336811 5.748907 5.756991 6.847603 21 C 2.191502 3.527419 1.521735 2.168385 2.167037 22 H 2.506767 4.199695 2.168268 2.257346 2.884392 23 H 2.506053 4.192167 2.167143 2.888100 2.253623 16 17 18 19 20 16 O 0.000000 17 C 1.409198 0.000000 18 O 2.241689 1.216770 0.000000 19 C 1.409194 2.272695 3.403843 0.000000 20 O 2.241690 3.403846 4.446540 1.216771 0.000000 21 C 5.165573 4.976210 5.750699 4.615661 5.128707 22 H 5.051291 4.845789 5.765233 4.282923 4.815019 23 H 6.263704 6.099647 6.848372 5.664896 6.073925 21 22 23 21 C 0.000000 22 H 1.125401 0.000000 23 H 1.125570 1.800899 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): 1.1097431 0.5659927 0.4881585 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 437.5393144222 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000515 0.000000 0.000177 Rot= 1.000000 -0.000001 -0.000015 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.934349191603E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=9.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.66D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.25D-07 Max=4.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.35D-08 Max=6.86D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.09D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.75D-09 Max=2.13D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000257001 0.000000094 0.000106533 2 6 0.000246542 0.000000211 0.000099377 3 6 0.000242652 -0.000000184 0.000096507 4 6 0.000251946 0.000000110 0.000102884 5 1 0.000022484 0.000000051 0.000009448 6 1 0.000021270 0.000000039 0.000008720 7 6 -0.000292215 -0.000001333 -0.000137677 8 1 -0.000030989 0.000001616 -0.000012806 9 6 -0.000292773 0.000001606 -0.000137946 10 1 -0.000031107 -0.000001625 -0.000012812 11 1 0.000019792 -0.000000013 0.000007689 12 1 0.000020703 -0.000000023 0.000008355 13 6 0.000233028 -0.000000204 0.000089923 14 1 0.000017709 0.000000653 0.000008017 15 1 0.000019134 -0.000000536 0.000005948 16 8 -0.000173449 -0.000000035 -0.000051934 17 6 -0.000192565 0.000001341 -0.000077038 18 8 -0.000215496 0.000001979 -0.000075238 19 6 -0.000193299 -0.000001324 -0.000077292 20 8 -0.000217008 -0.000002020 -0.000075681 21 6 0.000244804 -0.000000319 0.000097899 22 1 0.000021128 0.000000714 0.000007908 23 1 0.000020707 -0.000000799 0.000009216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292773 RMS 0.000111740 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 30 Maximum DWI gradient std dev = 0.003237111 at pt 143 Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 15.78687 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414088 -0.724449 1.681247 2 6 0 2.070816 -1.409105 0.731924 3 6 0 2.069580 1.409016 0.731865 4 6 0 1.412707 0.723826 1.680706 5 1 0 0.859588 -1.231821 2.485238 6 1 0 0.856000 1.230744 2.483458 7 6 0 -0.984097 -0.674304 -1.647238 8 1 0 -0.513640 -1.380521 -2.331722 9 6 0 -0.984243 0.674395 -1.647302 10 1 0 -0.513988 1.380655 -2.331880 11 1 0 2.077647 2.510263 0.722216 12 1 0 2.080807 -2.510341 0.722984 13 6 0 2.832151 -0.760598 -0.361675 14 1 0 2.417857 -1.126304 -1.342078 15 1 0 3.894731 -1.128370 -0.311566 16 8 0 -2.257202 -0.000001 0.217168 17 6 0 -1.782897 -1.136332 -0.468117 18 8 0 -2.085430 -2.223266 -0.012525 19 6 0 -1.783068 1.136362 -0.468175 20 8 0 -2.085680 2.223278 -0.012590 21 6 0 2.834820 0.761128 -0.359369 22 1 0 2.427874 1.131072 -1.341208 23 1 0 3.898338 1.125167 -0.301597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342111 0.000000 3 C 2.425421 2.818121 0.000000 4 C 1.448276 2.425426 1.342112 0.000000 5 H 1.100590 2.138367 3.392995 2.185811 0.000000 6 H 2.185814 3.393001 2.138372 1.100591 2.462569 7 C 4.102757 3.941172 4.396055 4.332972 4.559316 8 H 4.500054 4.008260 4.882634 4.923278 5.011084 9 C 4.334512 4.397166 3.940297 4.101640 4.910322 10 H 4.924847 4.883734 4.007763 4.499380 5.649457 11 H 3.438518 3.919386 1.101319 2.133589 4.312204 12 H 2.133588 1.101318 3.919383 3.438521 2.496303 13 C 2.487115 1.481941 2.546481 2.896490 3.495421 14 H 3.210846 2.121767 3.293992 3.683820 4.133725 15 H 3.207499 2.119988 3.295186 3.682420 4.128548 16 O 4.018299 4.580643 4.579442 4.016728 4.046716 17 C 3.874290 4.045442 4.770779 4.276624 3.964108 18 O 4.166766 4.300168 5.568815 4.877432 3.986843 19 C 4.278368 4.772007 4.044420 3.873093 4.616771 20 O 4.879196 5.570006 4.299236 4.165852 5.181840 21 C 2.896468 2.546474 1.481939 2.487107 3.995644 22 H 3.688625 3.298160 2.122088 3.213779 4.762822 23 H 3.677533 3.290978 2.119662 3.204522 4.749299 6 7 8 9 10 6 H 0.000000 7 C 4.906915 0.000000 8 H 5.646289 1.090225 0.000000 9 C 4.556226 1.348699 2.216434 0.000000 10 H 5.008674 2.216437 2.761176 1.090225 0.000000 11 H 2.496310 5.012989 5.583861 4.284880 4.161740 12 H 4.312209 4.287496 4.163998 5.015510 5.586144 13 C 3.995673 4.027886 3.931883 4.275150 4.434333 14 H 4.757079 3.445391 3.104464 3.861342 3.982494 15 H 4.755152 5.078697 4.855754 5.370153 5.460190 16 O 4.042627 2.356160 3.382704 2.356158 3.382699 17 C 4.612876 1.497290 2.267965 2.303705 3.379196 18 O 5.178043 2.506891 2.925648 3.504504 4.564765 19 C 3.960521 2.303704 3.379194 1.497289 2.267959 20 O 3.983574 3.504503 4.564762 2.506887 2.925634 21 C 3.495416 4.278224 4.437231 4.031319 3.935622 22 H 4.136278 3.872285 3.992709 3.456124 3.114205 23 H 4.125955 5.374665 5.464927 5.084655 4.863737 11 12 13 14 15 11 H 0.000000 12 H 5.020606 0.000000 13 C 3.527411 2.191485 0.000000 14 H 4.195435 2.508713 1.125420 0.000000 15 H 4.196445 2.504089 1.125542 1.800866 0.000000 16 O 5.034621 5.037458 5.178328 5.055292 6.276867 17 C 5.442274 4.270226 4.631541 4.290715 5.679792 18 O 6.346444 4.240391 5.142364 4.821890 6.086917 19 C 4.267289 5.444891 4.990996 4.850889 6.114813 20 O 4.237404 6.348845 5.762850 5.767935 6.862088 21 C 2.191486 3.527397 1.521730 2.168403 2.167002 22 H 2.506501 4.200147 2.168257 2.257399 2.883905 23 H 2.506313 4.191671 2.167135 2.888520 2.253561 16 17 18 19 20 16 O 0.000000 17 C 1.409195 0.000000 18 O 2.241690 1.216764 0.000000 19 C 1.409191 2.272694 3.403842 0.000000 20 O 2.241691 3.403845 4.446544 1.216766 0.000000 21 C 5.180772 4.993544 5.765047 4.634385 5.144847 22 H 5.065353 4.861482 5.778140 4.300494 4.830146 23 H 6.278997 6.117069 6.863020 5.683858 6.090800 21 22 23 21 C 0.000000 22 H 1.125376 0.000000 23 H 1.125582 1.800858 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): 1.1090343 0.5615088 0.4849556 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 437.0530465861 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000528 0.000000 0.000175 Rot= 1.000000 -0.000001 -0.000011 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.935034818555E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=9.06D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.66D-06 Max=2.41D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.23D-07 Max=4.21D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.31D-08 Max=6.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.09D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.74D-09 Max=2.12D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000235180 0.000000215 0.000092162 2 6 0.000233641 0.000000063 0.000090948 3 6 0.000228900 -0.000000071 0.000087229 4 6 0.000228955 0.000000042 0.000087658 5 1 0.000020081 0.000000023 0.000007960 6 1 0.000018642 0.000000034 0.000006979 7 6 -0.000275532 -0.000001272 -0.000126392 8 1 -0.000029142 0.000001569 -0.000011645 9 6 -0.000276174 0.000001585 -0.000126703 10 1 -0.000029272 -0.000001583 -0.000011648 11 1 0.000018608 -0.000000018 0.000006891 12 1 0.000019727 -0.000000032 0.000007728 13 6 0.000228030 -0.000000101 0.000086919 14 1 0.000017634 0.000000799 0.000007439 15 1 0.000018722 -0.000000710 0.000006176 16 8 -0.000165947 -0.000000036 -0.000047579 17 6 -0.000182513 0.000001251 -0.000070554 18 8 -0.000204525 0.000002000 -0.000068333 19 6 -0.000183377 -0.000001232 -0.000070858 20 8 -0.000206295 -0.000002037 -0.000068863 21 6 0.000242410 -0.000000270 0.000096704 22 1 0.000021928 0.000000790 0.000007608 23 1 0.000020319 -0.000001008 0.000010173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276174 RMS 0.000105275 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 30 Maximum DWI gradient std dev = 0.003329809 at pt 143 Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 16.04567 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.424371 -0.724439 1.685147 2 6 0 2.081212 -1.409098 0.735909 3 6 0 2.079733 1.409006 0.735661 4 6 0 1.422672 0.723830 1.684376 5 1 0 0.869942 -1.231805 2.489180 6 1 0 0.865494 1.230752 2.486787 7 6 0 -0.996206 -0.674295 -1.652925 8 1 0 -0.528239 -1.380528 -2.339097 9 6 0 -0.996384 0.674400 -1.653003 10 1 0 -0.528662 1.380685 -2.339289 11 1 0 2.087462 2.510249 0.725759 12 1 0 2.091303 -2.510329 0.727037 13 6 0 2.842420 -0.760604 -0.357779 14 1 0 2.427629 -1.125837 -1.338130 15 1 0 3.904864 -1.128849 -0.308203 16 8 0 -2.262920 -0.000003 0.215831 17 6 0 -1.791061 -1.136331 -0.471141 18 8 0 -2.092293 -2.223268 -0.014710 19 6 0 -1.791273 1.136362 -0.471215 20 8 0 -2.092608 2.223278 -0.014797 21 6 0 2.845814 0.761114 -0.354973 22 1 0 2.440274 1.131574 -1.337171 23 1 0 3.909453 1.124619 -0.295813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342106 0.000000 3 C 2.425409 2.818104 0.000000 4 C 1.448270 2.425416 1.342108 0.000000 5 H 1.100582 2.138356 3.392978 2.185801 0.000000 6 H 2.185805 3.392986 2.138363 1.100583 2.462562 7 C 4.123643 3.964462 4.416660 4.352390 4.577156 8 H 4.520805 4.033077 4.902770 4.941934 5.028846 9 C 4.354314 4.418083 3.963314 4.122181 4.926913 10 H 4.943882 4.904199 4.032350 4.519850 5.665273 11 H 3.438505 3.919364 1.101315 2.133585 4.312188 12 H 2.133583 1.101314 3.919361 3.438509 2.496296 13 C 2.487110 1.481936 2.546470 2.896484 3.495407 14 H 3.210584 2.121763 3.293489 3.683306 4.133511 15 H 3.207777 2.120004 3.295673 3.682942 4.128765 16 O 4.034824 4.596467 4.595015 4.032883 4.062053 17 C 3.893357 4.065202 4.787291 4.293545 3.981652 18 O 4.183650 4.317921 5.582317 4.891550 4.003412 19 C 4.295677 4.788804 4.063935 3.891812 4.631870 20 O 4.893668 5.583769 4.316787 4.182431 5.194632 21 C 2.896456 2.546460 1.481933 2.487100 3.995623 22 H 3.689342 3.298726 2.122166 3.214267 4.763660 23 H 3.676799 3.290385 2.119596 3.204037 4.748425 6 7 8 9 10 6 H 0.000000 7 C 4.922636 0.000000 8 H 5.661311 1.090226 0.000000 9 C 4.573181 1.348695 2.216442 0.000000 10 H 5.025651 2.216446 2.761213 1.090225 0.000000 11 H 2.496305 5.030752 5.601195 4.305689 4.185038 12 H 4.312194 4.309054 4.188034 5.033975 5.604156 13 C 3.995659 4.052148 3.958696 4.298054 4.458217 14 H 4.756445 3.467799 3.131127 3.881220 4.003078 15 H 4.755782 5.102488 4.882651 5.392813 5.484454 16 O 4.056966 2.356158 3.382695 2.356156 3.382689 17 C 4.627062 1.497292 2.267953 2.303705 3.379200 18 O 5.190014 2.506885 2.925620 3.504497 4.564766 19 C 3.977071 2.303703 3.379198 1.497291 2.267946 20 O 3.999174 3.504496 4.564761 2.506881 2.925604 21 C 3.495401 4.301883 4.461795 4.056463 3.963391 22 H 4.136717 3.894902 4.015792 3.481290 3.143387 23 H 4.125508 5.398456 5.490344 5.109980 4.892671 11 12 13 14 15 11 H 0.000000 12 H 5.020579 0.000000 13 C 3.527392 2.191470 0.000000 14 H 4.194815 2.508953 1.125405 0.000000 15 H 4.197030 2.503839 1.125544 1.800829 0.000000 16 O 5.048486 5.051962 5.193461 5.067893 6.292095 17 C 5.456468 4.289085 4.650072 4.306869 5.698260 18 O 6.358052 4.258528 5.158340 4.835854 6.103260 19 C 4.285428 5.459721 5.008239 4.864999 6.132188 20 O 4.254851 6.361011 5.777170 5.779301 6.876955 21 C 2.191472 3.527375 1.521725 2.168424 2.166965 22 H 2.506172 4.200737 2.168241 2.257447 2.883282 23 H 2.506637 4.191031 2.167133 2.889080 2.253508 16 17 18 19 20 16 O 0.000000 17 C 1.409192 0.000000 18 O 2.241689 1.216759 0.000000 19 C 1.409188 2.272693 3.403840 0.000000 20 O 2.241690 3.403844 4.446546 1.216761 0.000000 21 C 5.196564 5.011427 5.779898 4.653697 5.161555 22 H 5.080582 4.878278 5.792066 4.319247 4.846391 23 H 6.294818 6.135021 6.878104 5.703435 6.108253 21 22 23 21 C 0.000000 22 H 1.125351 0.000000 23 H 1.125594 1.800822 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): 1.1084225 0.5570682 0.4817559 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 436.5709958339 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000541 0.000000 0.000174 Rot= 1.000000 -0.000001 -0.000007 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.935681275088E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=9.07D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.85D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.65D-06 Max=2.41D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.22D-07 Max=4.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.28D-08 Max=6.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.08D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.74D-09 Max=2.11D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000215185 0.000000265 0.000079031 2 6 0.000221629 0.000000038 0.000083371 3 6 0.000215822 -0.000000108 0.000078490 4 6 0.000207439 0.000000066 0.000073411 5 1 0.000017938 0.000000009 0.000006583 6 1 0.000016231 -0.000000015 0.000005243 7 6 -0.000259933 -0.000001207 -0.000116009 8 1 -0.000027415 0.000001521 -0.000010583 9 6 -0.000260668 0.000001565 -0.000116366 10 1 -0.000027559 -0.000001540 -0.000010583 11 1 0.000017460 -0.000000042 0.000006117 12 1 0.000018845 -0.000000030 0.000007185 13 6 0.000222550 0.000000012 0.000083729 14 1 0.000017405 0.000001002 0.000006948 15 1 0.000018204 -0.000000906 0.000006228 16 8 -0.000158684 -0.000000036 -0.000043453 17 6 -0.000173011 0.000001169 -0.000064542 18 8 -0.000194081 0.000002017 -0.000061922 19 6 -0.000174011 -0.000001144 -0.000064903 20 8 -0.000196160 -0.000002050 -0.000062558 21 6 0.000240245 -0.000000094 0.000095845 22 1 0.000022860 0.000000835 0.000007582 23 1 0.000019710 -0.000001327 0.000011155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260668 RMS 0.000099292 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 45 Maximum DWI gradient std dev = 0.003436979 at pt 286 Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 16.30447 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.434338 -0.724429 1.688674 2 6 0 2.091664 -1.409091 0.739780 3 6 0 2.089859 1.408996 0.739279 4 6 0 1.432219 0.723834 1.687598 5 1 0 0.879754 -1.231785 2.492594 6 1 0 0.874168 1.230762 2.489391 7 6 0 -1.008301 -0.674284 -1.658462 8 1 0 -0.542782 -1.380531 -2.346284 9 6 0 -1.008520 0.674407 -1.658558 10 1 0 -0.543297 1.380716 -2.346517 11 1 0 2.097194 2.510234 0.729084 12 1 0 2.101941 -2.510317 0.731038 13 6 0 2.853014 -0.760612 -0.353811 14 1 0 2.437794 -1.125213 -1.334202 15 1 0 3.915260 -1.129488 -0.304667 16 8 0 -2.268712 -0.000006 0.214554 17 6 0 -1.799258 -1.136330 -0.474067 18 8 0 -2.099192 -2.223270 -0.016801 19 6 0 -1.799521 1.136363 -0.474160 20 8 0 -2.099587 2.223278 -0.016914 21 6 0 2.857357 0.761098 -0.350348 22 1 0 2.453889 1.132222 -1.333120 23 1 0 3.921127 1.123914 -0.289094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342103 0.000000 3 C 2.425398 2.818087 0.000000 4 C 1.448265 2.425406 1.342105 0.000000 5 H 1.100574 2.138346 3.392962 2.185791 0.000000 6 H 2.185797 3.392972 2.138355 1.100576 2.462556 7 C 4.143950 3.987642 4.437095 4.371154 4.594217 8 H 4.540964 4.057698 4.922698 4.959958 5.045838 9 C 4.373586 4.438933 3.986125 4.142029 4.942794 10 H 4.962403 4.924558 4.056655 4.539630 5.680426 11 H 3.438493 3.919343 1.101310 2.133581 4.312173 12 H 2.133578 1.101309 3.919340 3.438498 2.496290 13 C 2.487105 1.481931 2.546458 2.896479 3.495395 14 H 3.210191 2.121743 3.292809 3.682585 4.133185 15 H 3.208185 2.120034 3.296333 3.683668 4.129096 16 O 4.050975 4.612403 4.610614 4.048542 4.076713 17 C 3.911937 4.084984 4.803761 4.309924 3.998411 18 O 4.200119 4.335732 5.595816 4.905227 4.019232 19 C 4.312567 4.805654 4.083385 3.909925 4.646318 20 O 4.907813 5.597613 4.334322 4.198493 5.206877 21 C 2.896443 2.546446 1.481928 2.487093 3.995600 22 H 3.690240 3.299453 2.122253 3.214860 4.764716 23 H 3.675875 3.289624 2.119520 3.203442 4.747321 6 7 8 9 10 6 H 0.000000 7 C 4.937365 0.000000 8 H 5.675417 1.090226 0.000000 9 C 4.589066 1.348691 2.216450 0.000000 10 H 5.041597 2.216455 2.761247 1.090226 0.000000 11 H 2.496302 5.048330 5.618311 4.326263 4.208008 12 H 4.312181 4.330628 4.211994 5.052485 5.622168 13 C 3.995647 4.076681 3.985685 4.321237 4.482309 14 H 4.755566 3.490567 3.158058 3.901399 4.023850 15 H 4.756656 5.126541 4.909721 5.415779 5.508993 16 O 4.070303 2.356156 3.382688 2.356155 3.382681 17 C 4.640303 1.497294 2.267943 2.303705 3.379205 18 O 5.201173 2.506880 2.925595 3.504492 4.564767 19 C 3.992512 2.303702 3.379201 1.497293 2.267935 20 O 4.013711 3.504489 4.564761 2.506875 2.925577 21 C 3.495388 4.326060 4.486790 4.082148 3.991624 22 H 4.137247 3.918682 4.039859 3.507674 3.173617 23 H 4.124967 5.422910 5.516409 5.136040 4.922400 11 12 13 14 15 11 H 0.000000 12 H 5.020554 0.000000 13 C 3.527373 2.191455 0.000000 14 H 4.193999 2.509288 1.125393 0.000000 15 H 4.197807 2.503497 1.125544 1.800796 0.000000 16 O 5.062329 5.066658 5.208996 5.080938 6.307679 17 C 5.470588 4.308071 4.668968 4.323490 5.717032 18 O 6.369620 4.276818 5.174677 4.850310 6.119873 19 C 4.303452 5.474686 5.025841 4.879471 6.149921 20 O 4.272216 6.373319 5.791835 5.790981 6.892185 21 C 2.191460 3.527351 1.521720 2.168449 2.166925 22 H 2.505760 4.201512 2.168217 2.257492 2.882473 23 H 2.507050 4.190196 2.167139 2.889827 2.253463 16 17 18 19 20 16 O 0.000000 17 C 1.409190 0.000000 18 O 2.241688 1.216754 0.000000 19 C 1.409185 2.272693 3.403838 0.000000 20 O 2.241689 3.403843 4.446547 1.216756 0.000000 21 C 5.212962 5.029871 5.795263 4.673613 5.178845 22 H 5.097076 4.896279 5.807113 4.339276 4.863840 23 H 6.311178 6.153513 6.893622 5.723654 6.126311 21 22 23 21 C 0.000000 22 H 1.125327 0.000000 23 H 1.125609 1.800791 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): 1.1079076 0.5526754 0.4785640 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 436.0936695411 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000553 0.000000 0.000172 Rot= 1.000000 -0.000002 -0.000002 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.936291609488E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=9.09D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.85D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.64D-06 Max=2.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.20D-07 Max=4.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.25D-08 Max=6.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.08D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.73D-09 Max=2.11D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000197038 0.000000241 0.000067125 2 6 0.000210482 0.000000142 0.000076659 3 6 0.000203329 -0.000000311 0.000070170 4 6 0.000187312 0.000000194 0.000060050 5 1 0.000016062 0.000000009 0.000005328 6 1 0.000014045 -0.000000124 0.000003482 7 6 -0.000245273 -0.000001138 -0.000106422 8 1 -0.000025794 0.000001470 -0.000009612 9 6 -0.000246118 0.000001545 -0.000106837 10 1 -0.000025950 -0.000001496 -0.000009607 11 1 0.000016338 -0.000000091 0.000005352 12 1 0.000018063 -0.000000011 0.000006731 13 6 0.000216414 0.000000169 0.000080216 14 1 0.000016982 0.000001284 0.000006540 15 1 0.000017560 -0.000001134 0.000006062 16 8 -0.000151703 -0.000000025 -0.000039588 17 6 -0.000164008 0.000001087 -0.000058978 18 8 -0.000184153 0.000002029 -0.000055993 19 6 -0.000165179 -0.000001068 -0.000059389 20 8 -0.000186590 -0.000002051 -0.000056761 21 6 0.000238371 0.000000249 0.000095354 22 1 0.000023991 0.000000833 0.000007928 23 1 0.000018779 -0.000001805 0.000012190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246118 RMS 0.000093755 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 32 Maximum DWI gradient std dev = 0.003674471 at pt 51 Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 16.56327 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.443995 -0.724417 1.691834 2 6 0 2.102178 -1.409085 0.743544 3 6 0 2.099932 1.408985 0.742704 4 6 0 1.441313 0.723840 1.690352 5 1 0 0.889058 -1.231762 2.495509 6 1 0 0.881959 1.230774 2.491224 7 6 0 -1.020368 -0.674272 -1.663842 8 1 0 -0.557248 -1.380530 -2.353273 9 6 0 -1.020634 0.674416 -1.663960 10 1 0 -0.557875 1.380748 -2.353556 11 1 0 2.106792 2.510219 0.732155 12 1 0 2.112754 -2.510306 0.735015 13 6 0 2.863882 -0.760621 -0.349803 14 1 0 2.448196 -1.124375 -1.330301 15 1 0 3.925852 -1.130339 -0.301098 16 8 0 -2.274570 -0.000009 0.213339 17 6 0 -1.807477 -1.136328 -0.476889 18 8 0 -2.106117 -2.223270 -0.018795 19 6 0 -1.807802 1.136365 -0.477006 20 8 0 -2.106612 2.223276 -0.018941 21 6 0 2.869475 0.761079 -0.345467 22 1 0 2.468852 1.133067 -1.329048 23 1 0 3.933399 1.122993 -0.281305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342099 0.000000 3 C 2.425387 2.818071 0.000000 4 C 1.448260 2.425398 1.342102 0.000000 5 H 1.100567 2.138337 3.392946 2.185782 0.000000 6 H 2.185790 3.392959 2.138349 1.100570 2.462549 7 C 4.163672 4.010705 4.457319 4.389215 4.610521 8 H 4.560520 4.082112 4.942375 4.977301 5.062076 9 C 4.392321 4.459710 4.008685 4.161134 4.957985 10 H 4.980400 4.944803 4.080632 4.558670 5.694932 11 H 3.438481 3.919323 1.101306 2.133577 4.312159 12 H 2.133575 1.101304 3.919319 3.438488 2.496286 13 C 2.487101 1.481926 2.546445 2.896473 3.495383 14 H 3.209624 2.121703 3.291892 3.681583 4.132707 15 H 3.208764 2.120086 3.297223 3.684669 4.129578 16 O 4.066748 4.628449 4.626203 4.063657 4.090728 17 C 3.930025 4.104784 4.820152 4.325713 4.014418 18 O 4.216172 4.353597 5.609278 4.918425 4.034338 19 C 4.329037 4.822552 4.102731 3.927387 4.660142 20 O 4.921631 5.611537 4.351802 4.213996 5.218600 21 C 2.896427 2.546429 1.481923 2.487085 3.995574 22 H 3.691383 3.300398 2.122355 3.215600 4.766068 23 H 3.674688 3.288632 2.119431 3.202693 4.745901 6 7 8 9 10 6 H 0.000000 7 C 4.951022 0.000000 8 H 5.688530 1.090227 0.000000 9 C 4.603797 1.348688 2.216457 0.000000 10 H 5.056432 2.216464 2.761278 1.090226 0.000000 11 H 2.496301 5.065660 5.635149 4.346531 4.230575 12 H 4.312169 4.352239 4.235897 5.071061 5.640197 13 C 3.995636 4.101409 4.012769 4.344630 4.506541 14 H 4.754353 3.513513 3.185087 3.921704 4.044645 15 H 4.757857 5.150744 4.936822 5.438958 5.533710 16 O 4.082555 2.356155 3.382681 2.356153 3.382674 17 C 4.652519 1.497296 2.267934 2.303705 3.379210 18 O 5.211450 2.506876 2.925575 3.504487 4.564768 19 C 4.006759 2.303702 3.379205 1.497295 2.267925 20 O 4.027102 3.504484 4.564762 2.506871 2.925554 21 C 3.495375 4.350772 4.512228 4.108392 4.020340 22 H 4.137905 3.943757 4.065033 3.535398 3.205002 23 H 4.124296 5.448061 5.543157 5.162887 4.952999 11 12 13 14 15 11 H 0.000000 12 H 5.020529 0.000000 13 C 3.527352 2.191443 0.000000 14 H 4.192917 2.509752 1.125384 0.000000 15 H 4.198840 2.503031 1.125542 1.800767 0.000000 16 O 5.076095 5.081569 5.224878 5.094266 6.323570 17 C 5.484578 4.327209 4.688166 4.340415 5.736027 18 O 6.381101 4.295286 5.191320 4.865119 6.136680 19 C 4.321295 5.489805 5.043746 4.894137 6.167957 20 O 4.289435 6.385788 5.806800 5.802819 6.907747 21 C 2.191449 3.527325 1.521716 2.168481 2.166879 22 H 2.505234 4.202538 2.168185 2.257537 2.881413 23 H 2.507586 4.189095 2.167155 2.890828 2.253432 16 17 18 19 20 16 O 0.000000 17 C 1.409189 0.000000 18 O 2.241686 1.216749 0.000000 19 C 1.409182 2.272694 3.403836 0.000000 20 O 2.241687 3.403842 4.446546 1.216752 0.000000 21 C 5.229983 5.048891 5.811159 4.694152 5.196738 22 H 5.114966 4.915620 5.823410 4.360707 4.882603 23 H 6.328087 6.172555 6.909568 5.744551 6.145013 21 22 23 21 C 0.000000 22 H 1.125303 0.000000 23 H 1.125625 1.800768 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): 1.1074894 0.5483351 0.4753842 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 435.6216137348 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000564 0.000000 0.000170 Rot= 1.000000 -0.000002 0.000002 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.936868632770E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=9.10D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.85D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.64D-06 Max=2.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=4.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.22D-08 Max=6.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.08D-08 Max=1.03D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.73D-09 Max=2.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180763 0.000000161 0.000056455 2 6 0.000200211 0.000000372 0.000070840 3 6 0.000191355 -0.000000697 0.000062117 4 6 0.000168449 0.000000418 0.000047465 5 1 0.000014467 0.000000015 0.000004218 6 1 0.000012079 -0.000000309 0.000001645 7 6 -0.000231419 -0.000001062 -0.000097546 8 1 -0.000024261 0.000001414 -0.000008723 9 6 -0.000232390 0.000001525 -0.000098026 10 1 -0.000024428 -0.000001449 -0.000008711 11 1 0.000015221 -0.000000173 0.000004578 12 1 0.000017386 0.000000031 0.000006374 13 6 0.000209430 0.000000435 0.000076186 14 1 0.000016325 0.000001677 0.000006225 15 1 0.000016753 -0.000001396 0.000005629 16 8 -0.000145033 -0.000000024 -0.000035995 17 6 -0.000155472 0.000001013 -0.000053815 18 8 -0.000174730 0.000002034 -0.000050536 19 6 -0.000156834 -0.000000984 -0.000054312 20 8 -0.000177585 -0.000002044 -0.000051457 21 6 0.000236911 0.000000815 0.000095283 22 1 0.000025427 0.000000743 0.000008800 23 1 0.000017375 -0.000002516 0.000013307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236911 RMS 0.000088629 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 8 Maximum DWI gradient std dev = 0.004561547 at pt 69 Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 16.82207 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.453357 -0.724403 1.694644 2 6 0 2.112762 -1.409080 0.747213 3 6 0 2.109915 1.408974 0.745915 4 6 0 1.449919 0.723848 1.692614 5 1 0 0.897916 -1.231733 2.497971 6 1 0 0.888788 1.230787 2.492232 7 6 0 -1.032384 -0.674258 -1.669058 8 1 0 -0.571610 -1.380524 -2.360051 9 6 0 -1.032710 0.674428 -1.669202 10 1 0 -0.572371 1.380782 -2.360395 11 1 0 2.116183 2.510203 0.734926 12 1 0 2.123788 -2.510294 0.739007 13 6 0 2.874951 -0.760631 -0.345799 14 1 0 2.458609 -1.123245 -1.326437 15 1 0 3.936549 -1.131477 -0.297696 16 8 0 -2.280488 -0.000012 0.212189 17 6 0 -1.815706 -1.136327 -0.479604 18 8 0 -2.113058 -2.223270 -0.020689 19 6 0 -1.816108 1.136368 -0.479751 20 8 0 -2.113677 2.223274 -0.020878 21 6 0 2.882203 0.761054 -0.340296 22 1 0 2.485345 1.134182 -1.324944 23 1 0 3.946312 1.121778 -0.272266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342096 0.000000 3 C 2.425377 2.818056 0.000000 4 C 1.448256 2.425391 1.342100 0.000000 5 H 1.100560 2.138330 3.392930 2.185773 0.000000 6 H 2.185784 3.392948 2.138346 1.100565 2.462544 7 C 4.182811 4.033643 4.477275 4.406514 4.626118 8 H 4.579469 4.106307 4.961744 4.993902 5.077600 9 C 4.410523 4.480408 4.030935 4.179437 4.972534 10 H 4.997871 4.964927 4.104219 4.576910 5.708827 11 H 3.438470 3.919304 1.101302 2.133575 4.312145 12 H 2.133572 1.101300 3.919299 3.438479 2.496284 13 C 2.487097 1.481923 2.546430 2.896467 3.495373 14 H 3.208822 2.121636 3.290648 3.680201 4.132025 15 H 3.209575 2.120165 3.298425 3.686040 4.130265 16 O 4.082158 4.644606 4.641739 4.078182 4.104168 17 C 3.947633 4.124601 4.836419 4.340862 4.029739 18 O 4.231818 4.371514 5.622667 4.931097 4.048797 19 C 4.345096 4.839500 4.121920 3.944144 4.673398 20 O 4.935133 5.625543 4.369185 4.228894 5.229853 21 C 2.896406 2.546409 1.481920 2.487077 3.995542 22 H 3.692864 3.301641 2.122479 3.216542 4.767826 23 H 3.673138 3.287322 2.119322 3.201731 4.744043 6 7 8 9 10 6 H 0.000000 7 C 4.963510 0.000000 8 H 5.700558 1.090228 0.000000 9 C 4.617275 1.348685 2.216464 0.000000 10 H 5.070057 2.216472 2.761306 1.090227 0.000000 11 H 2.496303 5.082657 5.651626 4.366397 4.252638 12 H 4.312158 4.373926 4.259778 5.089735 5.658271 13 C 3.995623 4.126226 4.039834 4.368134 4.530814 14 H 4.752687 3.536385 3.211974 3.941881 4.065226 15 H 4.759499 5.174937 4.963751 5.462220 5.558464 16 O 4.093626 2.356154 3.382676 2.356152 3.382668 17 C 4.663617 1.497298 2.267926 2.303705 3.379215 18 O 5.220763 2.506874 2.925559 3.504483 4.564771 19 C 4.019709 2.303701 3.379208 1.497296 2.267916 20 O 4.039251 3.504480 4.564763 2.506868 2.925535 21 C 3.495364 4.376040 4.538127 4.135219 4.049561 22 H 4.138739 3.970301 4.091475 3.564631 3.237684 23 H 4.123443 5.473955 5.570636 5.190588 4.984562 11 12 13 14 15 11 H 0.000000 12 H 5.020505 0.000000 13 C 3.527329 2.191432 0.000000 14 H 4.191470 2.510393 1.125380 0.000000 15 H 4.200223 2.502398 1.125536 1.800744 0.000000 16 O 5.089710 5.096734 5.241034 5.107648 6.339696 17 C 5.498365 4.346539 4.707580 4.357415 5.755132 18 O 6.392433 4.313975 5.208190 4.880080 6.153575 19 C 4.338868 5.505115 5.061875 4.908761 6.186220 20 O 4.306423 6.398452 5.821998 5.814591 6.923598 21 C 2.191441 3.527295 1.521712 2.168522 2.166825 22 H 2.504552 4.203905 2.168140 2.257585 2.880006 23 H 2.508292 4.187627 2.167184 2.892173 2.253420 16 17 18 19 20 16 O 0.000000 17 C 1.409188 0.000000 18 O 2.241683 1.216745 0.000000 19 C 1.409180 2.272695 3.403834 0.000000 20 O 2.241684 3.403841 4.446544 1.216748 0.000000 21 C 5.247651 5.068512 5.827605 4.715340 5.215259 22 H 5.134427 4.936481 5.841137 4.383703 4.902827 23 H 6.345561 6.192162 6.925937 5.766172 6.164410 21 22 23 21 C 0.000000 22 H 1.125278 0.000000 23 H 1.125645 1.800752 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): 1.1071677 0.5440525 0.4722217 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 435.1554411939 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000575 0.000000 0.000167 Rot= 1.000000 -0.000003 0.000006 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.937414963495E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=9.11D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.63D-06 Max=2.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.17D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.19D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.07D-08 Max=1.03D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.72D-09 Max=2.09D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166428 0.000000049 0.000047068 2 6 0.000190836 0.000000712 0.000065943 3 6 0.000179825 -0.000001280 0.000054105 4 6 0.000150688 0.000000735 0.000035530 5 1 0.000013151 0.000000023 0.000003284 6 1 0.000010336 -0.000000603 -0.000000328 7 6 -0.000218247 -0.000000979 -0.000089295 8 1 -0.000022799 0.000001351 -0.000007911 9 6 -0.000219368 0.000001500 -0.000089858 10 1 -0.000022981 -0.000001397 -0.000007890 11 1 0.000014097 -0.000000308 0.000003766 12 1 0.000016836 0.000000109 0.000006135 13 6 0.000201396 0.000000903 0.000071372 14 1 0.000015387 0.000002247 0.000006039 15 1 0.000015706 -0.000001683 0.000004852 16 8 -0.000138709 -0.000000014 -0.000032683 17 6 -0.000147357 0.000000941 -0.000049036 18 8 -0.000165804 0.000002026 -0.000045530 19 6 -0.000148953 -0.000000905 -0.000049634 20 8 -0.000169134 -0.000002019 -0.000046634 21 6 0.000236098 0.000001678 0.000095703 22 1 0.000027328 0.000000490 0.000010453 23 1 0.000015240 -0.000003576 0.000014550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236098 RMS 0.000083889 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 8 Maximum DWI gradient std dev = 0.006655334 at pt 70 Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 17.08087 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.462453 -0.724387 1.697130 2 6 0 2.123431 -1.409076 0.750807 3 6 0 2.119761 1.408962 0.748883 4 6 0 1.457990 0.723856 1.694357 5 1 0 0.906429 -1.231698 2.500055 6 1 0 0.894559 1.230801 2.492346 7 6 0 -1.044324 -0.674241 -1.674097 8 1 0 -0.585830 -1.380513 -2.366602 9 6 0 -1.044721 0.674442 -1.674274 10 1 0 -0.586755 1.380817 -2.367021 11 1 0 2.125270 2.510186 0.737328 12 1 0 2.135111 -2.510282 0.743070 13 6 0 2.886115 -0.760640 -0.341864 14 1 0 2.468715 -1.121712 -1.322623 15 1 0 3.947216 -1.133002 -0.294748 16 8 0 -2.286458 -0.000015 0.211102 17 6 0 -1.823928 -1.136325 -0.482208 18 8 0 -2.120004 -2.223270 -0.022482 19 6 0 -1.824425 1.136371 -0.482392 20 8 0 -2.120774 2.223271 -0.022726 21 6 0 2.895588 0.761022 -0.334788 22 1 0 2.503616 1.135665 -1.320787 23 1 0 3.959927 1.120156 -0.261729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342094 0.000000 3 C 2.425366 2.818041 0.000000 4 C 1.448253 2.425386 1.342099 0.000000 5 H 1.100553 2.138323 3.392914 2.185764 0.000000 6 H 2.185779 3.392938 2.138345 1.100560 2.462539 7 C 4.201383 4.056453 4.496888 4.422978 4.641092 8 H 4.597813 4.130273 4.980728 5.009687 5.092478 9 C 4.428206 4.501027 4.052796 4.196866 4.986519 10 H 5.014824 4.984923 4.127333 4.594276 5.722173 11 H 3.438459 3.919285 1.101298 2.133574 4.312131 12 H 2.133570 1.101296 3.919279 3.438472 2.496284 13 C 2.487091 1.481920 2.546410 2.896458 3.495362 14 H 3.207700 2.121536 3.288954 3.678296 4.131066 15 H 3.210699 2.120281 3.300052 3.687913 4.131229 16 O 4.097234 4.660885 4.657165 4.092057 4.117144 17 C 3.964784 4.144438 4.852500 4.355307 4.044482 18 O 4.247083 4.389491 5.635931 4.943191 4.062721 19 C 4.360768 4.856505 4.140887 3.960133 4.686182 20 O 4.948344 5.639643 4.386412 4.243132 5.240724 21 C 2.896377 2.546383 1.481917 2.487066 3.995500 22 H 3.694812 3.303294 2.122634 3.217765 4.770142 23 H 3.671082 3.285569 2.119188 3.200471 4.741574 6 7 8 9 10 6 H 0.000000 7 C 4.974706 0.000000 8 H 5.711383 1.090229 0.000000 9 C 4.629370 1.348683 2.216470 0.000000 10 H 5.082346 2.216479 2.761331 1.090229 0.000000 11 H 2.496310 5.099203 5.667626 4.385730 4.274054 12 H 4.312150 4.395742 4.283685 5.108556 5.676431 13 C 3.995607 4.150983 4.066720 4.391611 4.554989 14 H 4.750397 3.558821 3.238382 3.961573 4.085256 15 H 4.761740 5.198897 4.990225 5.485378 5.583054 16 O 4.103395 2.356152 3.382672 2.356151 3.382663 17 C 4.673481 1.497299 2.267919 2.303707 3.379220 18 O 5.229011 2.506873 2.925548 3.504481 4.564774 19 C 4.031235 2.303700 3.379212 1.497298 2.267909 20 O 4.050039 3.504476 4.564764 2.506866 2.925520 21 C 3.495353 4.401890 4.564506 4.162662 4.079317 22 H 4.139819 3.998558 4.119413 3.595604 3.271864 23 H 4.122336 5.500652 5.598906 5.219238 5.017222 11 12 13 14 15 11 H 0.000000 12 H 5.020481 0.000000 13 C 3.527299 2.191423 0.000000 14 H 4.189515 2.511276 1.125382 0.000000 15 H 4.202081 2.501538 1.125525 1.800727 0.000000 16 O 5.103074 5.112211 5.257360 5.120761 6.355960 17 C 5.511849 4.366126 4.727086 4.374163 5.774189 18 O 6.403535 4.332949 5.225181 4.894910 6.170411 19 C 4.356050 5.520666 5.080117 4.923005 6.204603 20 O 4.323065 6.411359 5.837338 5.825981 6.939673 21 C 2.191437 3.527256 1.521708 2.168577 2.166760 22 H 2.503655 4.205738 2.168080 2.257647 2.878122 23 H 2.509236 4.185649 2.167230 2.893990 2.253435 16 17 18 19 20 16 O 0.000000 17 C 1.409189 0.000000 18 O 2.241680 1.216740 0.000000 19 C 1.409178 2.272696 3.403831 0.000000 20 O 2.241680 3.403840 4.446541 1.216745 0.000000 21 C 5.266002 5.088762 5.844630 4.737214 5.234448 22 H 5.155702 4.959112 5.860538 4.408496 4.924716 23 H 6.363622 6.212351 6.942715 5.788582 6.184571 21 22 23 21 C 0.000000 22 H 1.125253 0.000000 23 H 1.125670 1.800746 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): 1.1069420 0.5398338 0.4690822 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 434.6959004940 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000585 0.000001 0.000165 Rot= 1.000000 -0.000004 0.000010 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.937933117604E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=9.10D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.63D-06 Max=2.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.15D-07 Max=4.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.16D-08 Max=6.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.07D-08 Max=1.02D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.72D-09 Max=2.08D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154102 -0.000000034 0.000039039 2 6 0.000182475 0.000001141 0.000062026 3 6 0.000168714 -0.000002076 0.000045810 4 6 0.000133814 0.000001110 0.000024097 5 1 0.000012128 0.000000022 0.000002572 6 1 0.000008824 -0.000001054 -0.000002529 7 6 -0.000205653 -0.000000886 -0.000081603 8 1 -0.000021400 0.000001279 -0.000007169 9 6 -0.000206953 0.000001470 -0.000082264 10 1 -0.000021589 -0.000001337 -0.000007138 11 1 0.000012937 -0.000000527 0.000002874 12 1 0.000016426 0.000000249 0.000006029 13 6 0.000192088 0.000001715 0.000065371 14 1 0.000014142 0.000003105 0.000006109 15 1 0.000014243 -0.000001945 0.000003626 16 8 -0.000132755 0.000000000 -0.000029653 17 6 -0.000139645 0.000000865 -0.000044613 18 8 -0.000157349 0.000002006 -0.000040951 19 6 -0.000141499 -0.000000827 -0.000045321 20 8 -0.000161240 -0.000001974 -0.000042286 21 6 0.000236311 0.000002947 0.000096681 22 1 0.000029949 -0.000000063 0.000013332 23 1 0.000011931 -0.000005187 0.000015961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236311 RMS 0.000079529 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 8 Maximum DWI gradient std dev = 0.010809842 at pt 71 Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 17.33966 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471331 -0.724367 1.699332 2 6 0 2.134208 -1.409072 0.754353 3 6 0 2.129403 1.408949 0.751570 4 6 0 1.465470 0.723867 1.695543 5 1 0 0.914739 -1.231654 2.501871 6 1 0 0.899141 1.230814 2.491472 7 6 0 -1.056148 -0.674223 -1.678945 8 1 0 -0.599859 -1.380497 -2.372904 9 6 0 -1.056632 0.674458 -1.679163 10 1 0 -0.600980 1.380855 -2.373415 11 1 0 2.133916 2.510165 0.739268 12 1 0 2.146820 -2.510268 0.747284 13 6 0 2.897228 -0.760647 -0.338088 14 1 0 2.478064 -1.119619 -1.318877 15 1 0 3.957665 -1.135053 -0.292658 16 8 0 -2.292470 -0.000019 0.210077 17 6 0 -1.832124 -1.136323 -0.484695 18 8 0 -2.126940 -2.223268 -0.024172 19 6 0 -1.832736 1.136375 -0.484926 20 8 0 -2.127896 2.223267 -0.024486 21 6 0 2.909691 0.760979 -0.328875 22 1 0 2.524005 1.137654 -1.316549 23 1 0 3.974322 1.117967 -0.249353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342092 0.000000 3 C 2.425356 2.818027 0.000000 4 C 1.448251 2.425382 1.342099 0.000000 5 H 1.100547 2.138318 3.392896 2.185756 0.000000 6 H 2.185777 3.392930 2.138348 1.100557 2.462539 7 C 4.219410 4.079131 4.516054 4.438512 4.655572 8 H 4.615565 4.153995 4.999222 5.024560 5.106819 9 C 4.445395 4.521566 4.074157 4.213322 5.000061 10 H 5.031272 5.004785 4.149856 4.610669 5.735069 11 H 3.438450 3.919266 1.101294 2.133575 4.312119 12 H 2.133570 1.101291 3.919259 3.438468 2.496288 13 C 2.487082 1.481918 2.546381 2.896440 3.495351 14 H 3.206138 2.121392 3.286636 3.675666 4.129728 15 H 3.212249 2.120451 3.302257 3.690469 4.132568 16 O 4.112026 4.677301 4.672405 4.105209 4.129823 17 C 3.981519 4.164303 4.868312 4.368967 4.058808 18 O 4.262010 4.407539 5.649003 4.954638 4.076274 19 C 4.376094 4.873577 4.159539 3.975270 4.698631 20 O 4.961303 5.653849 4.403404 4.256640 5.251341 21 C 2.896335 2.546346 1.481917 2.487051 3.995440 22 H 3.697402 3.305509 2.122835 3.219382 4.773226 23 H 3.668315 3.283195 2.119020 3.198793 4.738248 6 7 8 9 10 6 H 0.000000 7 C 4.984446 0.000000 8 H 5.720848 1.090231 0.000000 9 C 4.639911 1.348681 2.216475 0.000000 10 H 5.093132 2.216486 2.761353 1.090230 0.000000 11 H 2.496323 5.115133 5.682992 4.404341 4.294623 12 H 4.312144 4.417766 4.307691 5.127595 5.694735 13 C 3.995582 4.175469 4.093202 4.414863 4.578869 14 H 4.747241 3.580319 3.263839 3.980276 4.104258 15 H 4.764795 5.222305 5.015844 5.508166 5.607190 16 O 4.111702 2.356151 3.382669 2.356150 3.382659 17 C 4.681957 1.497301 2.267914 2.303708 3.379226 18 O 5.236059 2.506873 2.925540 3.504479 4.564778 19 C 4.041165 2.303700 3.379214 1.497299 2.267903 20 O 4.059305 3.504472 4.564766 2.506865 2.925508 21 C 3.495342 4.428360 4.591396 4.190761 4.109647 22 H 4.141242 4.028862 4.149156 3.628636 3.307816 23 H 4.120873 5.528228 5.628048 5.248958 5.051152 11 12 13 14 15 11 H 0.000000 12 H 5.020456 0.000000 13 C 3.527258 2.191420 0.000000 14 H 4.186852 2.512499 1.125391 0.000000 15 H 4.204586 2.500371 1.125509 1.800717 0.000000 16 O 5.116049 5.128083 5.273709 5.133148 6.372224 17 C 5.524893 4.386057 4.746514 4.390201 5.792973 18 O 6.414291 4.352303 5.242143 4.909213 6.186980 19 C 4.372674 5.536534 5.098314 4.936394 6.222949 20 O 4.339202 6.424576 5.852688 5.836541 6.955881 21 C 2.191440 3.527201 1.521704 2.168652 2.166679 22 H 2.502467 4.208208 2.168000 2.257741 2.875575 23 H 2.510514 4.182958 2.167301 2.896456 2.253498 16 17 18 19 20 16 O 0.000000 17 C 1.409189 0.000000 18 O 2.241676 1.216736 0.000000 19 C 1.409175 2.272698 3.403829 0.000000 20 O 2.241675 3.403839 4.446535 1.216742 0.000000 21 C 5.285080 5.109682 5.862272 4.759820 5.254353 22 H 5.179124 4.983856 5.881950 4.435402 4.948552 23 H 6.382293 6.233140 6.959882 5.811864 6.205588 21 22 23 21 C 0.000000 22 H 1.125228 0.000000 23 H 1.125702 1.800754 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): 1.1068124 0.5356874 0.4659733 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 434.2440252868 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000593 0.000001 0.000163 Rot= 1.000000 -0.000006 0.000014 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.938425674065E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=9.09D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.62D-06 Max=2.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.13D-07 Max=4.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.14D-08 Max=6.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.07D-08 Max=1.02D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.71D-09 Max=2.07D-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 0.000143933 0.000000009 0.000032519 2 6 0.000175303 0.000001622 0.000059106 3 6 0.000158048 -0.000003109 0.000036744 4 6 0.000117549 0.000001479 0.000012992 5 1 0.000011417 0.000000016 0.000002141 6 1 0.000007566 -0.000001739 -0.000005096 7 6 -0.000193562 -0.000000785 -0.000074421 8 1 -0.000020050 0.000001193 -0.000006496 9 6 -0.000195052 0.000001429 -0.000075186 10 1 -0.000020245 -0.000001269 -0.000006452 11 1 0.000011722 -0.000000890 0.000001849 12 1 0.000016197 0.000000504 0.000006091 13 6 0.000181296 0.000003077 0.000057569 14 1 0.000012620 0.000004480 0.000006747 15 1 0.000011970 -0.000002053 0.000001798 16 8 -0.000127199 0.000000020 -0.000026896 17 6 -0.000132302 0.000000796 -0.000040515 18 8 -0.000149364 0.000001961 -0.000036771 19 6 -0.000134463 -0.000000747 -0.000041368 20 8 -0.000153898 -0.000001902 -0.000038393 21 6 0.000238159 0.000004771 0.000098258 22 1 0.000033692 -0.000001183 0.000018210 23 1 0.000006660 -0.000007681 0.000017571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238159 RMS 0.000075576 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.018381313 at pt 106 Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 17.59843 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.480052 -0.724344 1.701308 2 6 0 2.145121 -1.409070 0.757886 3 6 0 2.138746 1.408935 0.753920 4 6 0 1.472276 0.723877 1.696124 5 1 0 0.923048 -1.231595 2.503574 6 1 0 0.902357 1.230822 2.489485 7 6 0 -1.067802 -0.674201 -1.683580 8 1 0 -0.613624 -1.380475 -2.378926 9 6 0 -1.068391 0.674478 -1.683848 10 1 0 -0.614981 1.380896 -2.379548 11 1 0 2.141928 2.510139 0.740613 12 1 0 2.159045 -2.510250 0.751758 13 6 0 2.908077 -0.760645 -0.334600 14 1 0 2.486030 -1.116744 -1.315223 15 1 0 3.967627 -1.137816 -0.291991 16 8 0 -2.298510 -0.000022 0.209112 17 6 0 -1.840262 -1.136321 -0.487059 18 8 0 -2.133844 -2.223265 -0.025759 19 6 0 -1.841014 1.136379 -0.487349 20 8 0 -2.135025 2.223264 -0.026160 21 6 0 2.924588 0.760918 -0.322469 22 1 0 2.546976 1.140331 -1.312183 23 1 0 3.989590 1.114987 -0.234671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342092 0.000000 3 C 2.425345 2.818014 0.000000 4 C 1.448251 2.425381 1.342101 0.000000 5 H 1.100540 2.138314 3.392876 2.185749 0.000000 6 H 2.185779 3.392923 2.138356 1.100555 2.462545 7 C 4.236926 4.101666 4.534624 4.452979 4.669736 8 H 4.632741 4.177449 5.017078 5.038384 5.120775 9 C 4.462123 4.542014 4.094859 4.228669 5.013327 10 H 5.047234 5.024496 4.171620 4.625950 5.747654 11 H 3.438443 3.919247 1.101289 2.133580 4.312108 12 H 2.133574 1.101286 3.919238 3.438468 2.496298 13 C 2.487066 1.481919 2.546335 2.896407 3.495335 14 H 3.203971 2.121192 3.283445 3.672029 4.127871 15 H 3.214378 2.120695 3.305250 3.693952 4.134421 16 O 4.126598 4.693870 4.687345 4.117531 4.142435 17 C 3.997894 4.184203 4.883734 4.381727 4.072941 18 O 4.276653 4.425670 5.661784 4.965343 4.089685 19 C 4.391126 4.890725 4.177741 3.989437 4.710941 20 O 4.974064 5.668176 4.420042 4.269314 5.261884 21 C 2.896267 2.546288 1.481920 2.487027 3.995346 22 H 3.700873 3.308492 2.123106 3.221541 4.777361 23 H 3.664551 3.279954 2.118807 3.196530 4.733721 6 7 8 9 10 6 H 0.000000 7 C 4.992506 0.000000 8 H 5.728743 1.090232 0.000000 9 C 4.648664 1.348679 2.216479 0.000000 10 H 5.102187 2.216493 2.761371 1.090232 0.000000 11 H 2.496345 5.130214 5.697496 4.421969 4.314063 12 H 4.312144 4.440100 4.331890 5.146942 5.713257 13 C 3.995536 4.199385 4.118960 4.437606 4.602167 14 H 4.742878 3.600174 3.287685 3.997283 4.121560 15 H 4.768955 5.244712 5.040044 5.530204 5.630462 16 O 4.118328 2.356150 3.382666 2.356149 3.382656 17 C 4.688832 1.497302 2.267910 2.303710 3.379232 18 O 5.241726 2.506874 2.925536 3.504478 4.564783 19 C 4.049265 2.303699 3.379217 1.497300 2.267898 20 O 4.066829 3.504470 4.564767 2.506865 2.925500 21 C 3.495327 4.455488 4.618823 4.219563 4.140591 22 H 4.143143 4.061660 4.181123 3.664155 3.345909 23 H 4.118913 5.556775 5.658156 5.279899 5.086578 11 12 13 14 15 11 H 0.000000 12 H 5.020430 0.000000 13 C 3.527193 2.191425 0.000000 14 H 4.183198 2.514198 1.125411 0.000000 15 H 4.207971 2.498791 1.125487 1.800716 0.000000 16 O 5.128439 5.144463 5.289869 5.144170 6.388282 17 C 5.537299 4.406450 4.765616 4.404889 5.811164 18 O 6.424536 4.372160 5.258860 4.922433 6.202985 19 C 4.388500 5.552816 5.116239 4.948257 6.241029 20 O 4.354603 6.438194 5.867855 5.845638 6.972079 21 C 2.191454 3.527118 1.521701 2.168757 2.166576 22 H 2.500881 4.211542 2.167896 2.257900 2.872107 23 H 2.512266 4.179268 2.167406 2.899812 2.253639 16 17 18 19 20 16 O 0.000000 17 C 1.409191 0.000000 18 O 2.241671 1.216732 0.000000 19 C 1.409173 2.272700 3.403825 0.000000 20 O 2.241669 3.403839 4.446529 1.216739 0.000000 21 C 5.304937 5.131316 5.880572 4.783212 5.275029 22 H 5.205139 5.011170 5.905822 4.464842 4.974708 23 H 6.401592 6.254539 6.977393 5.836115 6.227572 21 22 23 21 C 0.000000 22 H 1.125202 0.000000 23 H 1.125745 1.800780 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): 1.1067791 0.5316264 0.4629062 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 433.8014215639 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000598 0.000001 0.000161 Rot= 1.000000 -0.000008 0.000018 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.938895571212E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=9.14D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.62D-06 Max=2.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.11D-07 Max=4.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.11D-08 Max=6.93D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.07D-08 Max=1.02D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.71D-09 Max=2.07D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000136097 0.000000361 0.000027732 2 6 0.000169693 0.000002114 0.000057134 3 6 0.000147984 -0.000004415 0.000026172 4 6 0.000101543 0.000001713 0.000002025 5 1 0.000011065 0.000000028 0.000002048 6 1 0.000006616 -0.000002790 -0.000008231 7 6 -0.000181893 -0.000000674 -0.000067696 8 1 -0.000018739 0.000001092 -0.000005890 9 6 -0.000183630 0.000001371 -0.000068608 10 1 -0.000018937 -0.000001187 -0.000005836 11 1 0.000010426 -0.000001509 0.000000611 12 1 0.000016201 0.000000978 0.000006351 13 6 0.000168867 0.000005274 0.000047000 14 1 0.000011009 0.000006787 0.000008674 15 1 0.000008044 -0.000001693 -0.000000841 16 8 -0.000122070 0.000000051 -0.000024403 17 6 -0.000125320 0.000000713 -0.000036711 18 8 -0.000141842 0.000001897 -0.000032975 19 6 -0.000127841 -0.000000670 -0.000037742 20 8 -0.000147103 -0.000001795 -0.000034949 21 6 0.000242589 0.000007344 0.000100349 22 1 0.000039182 -0.000003370 0.000026423 23 1 -0.000001941 -0.000011621 0.000019360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242589 RMS 0.000072132 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.031832257 at pt 106 Point Number: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25875 NET REACTION COORDINATE UP TO THIS POINT = 17.85718 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.488693 -0.724314 1.703137 2 6 0 2.156196 -1.409067 0.761454 3 6 0 2.147652 1.408917 0.755855 4 6 0 1.478295 0.723887 1.696035 5 1 0 0.931623 -1.231515 2.505379 6 1 0 0.903972 1.230819 2.486222 7 6 0 -1.079200 -0.674178 -1.687971 8 1 0 -0.627016 -1.380448 -2.384622 9 6 0 -1.079916 0.674500 -1.688301 10 1 0 -0.628656 1.380938 -2.385380 11 1 0 2.149041 2.510102 0.741180 12 1 0 2.171949 -2.510223 0.756632 13 6 0 2.918366 -0.760624 -0.331577 14 1 0 2.491764 -1.112786 -1.311691 15 1 0 3.976722 -1.141524 -0.293504 16 8 0 -2.304546 -0.000025 0.208204 17 6 0 -1.848290 -1.136318 -0.489288 18 8 0 -2.140675 -2.223261 -0.027237 19 6 0 -1.849212 1.136385 -0.489652 20 8 0 -2.142128 2.223260 -0.027751 21 6 0 2.940359 0.760830 -0.315457 22 1 0 2.573111 1.143929 -1.307618 23 1 0 4.005818 1.110913 -0.217083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342093 0.000000 3 C 2.425334 2.818002 0.000000 4 C 1.448256 2.425383 1.342104 0.000000 5 H 1.100533 2.138312 3.392852 2.185746 0.000000 6 H 2.185788 3.392917 2.138371 1.100555 2.462564 7 C 4.253963 4.124019 4.552378 4.466191 4.683825 8 H 4.649355 4.200581 5.034077 5.050972 5.134554 9 C 4.478424 4.562343 4.114664 4.242713 5.026543 10 H 5.062728 5.044015 4.192377 4.639925 5.760113 11 H 3.438440 3.919228 1.101284 2.133592 4.312100 12 H 2.133584 1.101280 3.919216 3.438474 2.496321 13 C 2.487035 1.481924 2.546256 2.896341 3.495313 14 H 3.200976 2.120924 3.279046 3.667002 4.125307 15 H 3.217286 2.121045 3.309291 3.698671 4.136965 16 O 4.141025 4.710596 4.701819 4.128871 4.155282 17 C 4.013967 4.204124 4.898587 4.393423 4.087176 18 O 4.291078 4.443878 5.674125 4.975168 4.103257 19 C 4.405920 4.907941 4.195292 4.002460 4.723368 20 O 4.986685 5.682625 4.436147 4.281007 5.272586 21 C 2.896154 2.546193 1.481929 2.486986 3.995194 22 H 3.705528 3.312501 2.123478 3.224437 4.782904 23 H 3.659401 3.275505 2.118536 3.193459 4.727520 6 7 8 9 10 6 H 0.000000 7 C 4.998587 0.000000 8 H 5.734785 1.090234 0.000000 9 C 4.655314 1.348678 2.216482 0.000000 10 H 5.109206 2.216499 2.761386 1.090233 0.000000 11 H 2.496385 5.144118 5.710823 4.438240 4.331972 12 H 4.312150 4.462860 4.356383 5.166700 5.732081 13 C 3.995450 4.222300 4.143539 4.459433 4.624474 14 H 4.736846 3.617423 3.309020 4.011624 4.136240 15 H 4.774587 5.265482 5.062042 5.550945 5.652280 16 O 4.122976 2.356149 3.382665 2.356149 3.382654 17 C 4.693820 1.497302 2.267907 2.303713 3.379238 18 O 5.245762 2.506876 2.925536 3.504478 4.564788 19 C 4.055215 2.303697 3.379218 1.497302 2.267894 20 O 4.072312 3.504467 4.564769 2.506866 2.925495 21 C 3.495307 4.483291 4.646792 4.249090 4.172167 22 H 4.145697 4.097507 4.215831 3.702687 3.386599 23 H 4.116270 5.586364 5.689310 5.312215 5.123745 11 12 13 14 15 11 H 0.000000 12 H 5.020401 0.000000 13 C 3.527083 2.191446 0.000000 14 H 4.178163 2.516560 1.125447 0.000000 15 H 4.212525 2.496664 1.125456 1.800731 0.000000 16 O 5.139965 5.161480 5.305534 5.152952 6.403833 17 C 5.548791 4.427443 4.784040 4.417349 5.828304 18 O 6.434039 4.392667 5.275020 4.933809 6.218007 19 C 4.403188 5.569624 5.133559 4.957679 6.258502 20 O 4.368943 6.452315 5.882557 5.852406 6.988041 21 C 2.191488 3.526984 1.521698 2.168906 2.166444 22 H 2.498767 4.216027 2.167759 2.258183 2.867376 23 H 2.514680 4.174185 2.167558 2.904369 2.253921 16 17 18 19 20 16 O 0.000000 17 C 1.409194 0.000000 18 O 2.241666 1.216727 0.000000 19 C 1.409170 2.272703 3.403822 0.000000 20 O 2.241662 3.403839 4.446521 1.216737 0.000000 21 C 5.325613 5.153693 5.899557 4.807429 5.296522 22 H 5.234300 5.041625 5.932717 4.497340 5.003648 23 H 6.421506 6.276521 6.995150 5.861425 6.250631 21 22 23 21 C 0.000000 22 H 1.125175 0.000000 23 H 1.125805 1.800834 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): 1.1068431 0.5276728 0.4598991 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 433.3707636697 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000600 0.000001 0.000158 Rot= 1.000000 -0.000010 0.000021 0.000007 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) = -0.939346611848E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.51D-04 Max=5.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=9.16D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=2.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.10D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.09D-08 Max=6.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.06D-08 Max=1.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.71D-09 Max=2.06D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130843 0.000001313 0.000025012 2 6 0.000166253 0.000002565 0.000055828 3 6 0.000138917 -0.000006031 0.000013057 4 6 0.000085370 0.000001571 -0.000009000 5 1 0.000011163 0.000000137 0.000002313 6 1 0.000006073 -0.000004408 -0.000012211 7 6 -0.000170630 -0.000000557 -0.000061420 8 1 -0.000017463 0.000000972 -0.000005357 9 6 -0.000172648 0.000001289 -0.000062504 10 1 -0.000017657 -0.000001090 -0.000005291 11 1 0.000009031 -0.000002583 -0.000000950 12 1 0.000016515 0.000001862 0.000006840 13 6 0.000154851 0.000008648 0.000032203 14 1 0.000009833 0.000010777 0.000013370 15 1 0.000000797 -0.000000201 -0.000004558 16 8 -0.000117401 0.000000091 -0.000022151 17 6 -0.000118705 0.000000631 -0.000033192 18 8 -0.000134794 0.000001793 -0.000029527 19 6 -0.000121631 -0.000000584 -0.000034445 20 8 -0.000140888 -0.000001651 -0.000031948 21 6 0.000250993 0.000010852 0.000102612 22 1 0.000047319 -0.000007500 0.000040158 23 1 -0.000016140 -0.000017897 0.000021160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250993 RMS 0.000069456 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 6 Maximum DWI gradient std dev = 0.055312701 at pt 107 Point Number: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25870 NET REACTION COORDINATE UP TO THIS POINT = 18.11588 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.497337 -0.724276 1.704919 2 6 0 2.167440 -1.409063 0.765105 3 6 0 2.155930 1.408895 0.757275 4 6 0 1.483378 0.723892 1.695203 5 1 0 0.940782 -1.231400 2.507558 6 1 0 0.903704 1.230788 2.481498 7 6 0 -1.090212 -0.674153 -1.692071 8 1 0 -0.639876 -1.380416 -2.389927 9 6 0 -1.091078 0.674524 -1.692478 10 1 0 -0.641848 1.380981 -2.390851 11 1 0 2.154912 2.510047 0.740737 12 1 0 2.185705 -2.510178 0.762067 13 6 0 2.927694 -0.760565 -0.329244 14 1 0 2.494199 -1.107361 -1.308311 15 1 0 3.984437 -1.146435 -0.298141 16 8 0 -2.310527 -0.000026 0.207353 17 6 0 -1.856126 -1.136315 -0.491364 18 8 0 -2.147368 -2.223256 -0.028599 19 6 0 -1.857249 1.136391 -0.491822 20 8 0 -2.149143 2.223257 -0.029254 21 6 0 2.957051 0.760695 -0.307716 22 1 0 2.603057 1.148704 -1.302752 23 1 0 4.023038 1.105362 -0.195901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342096 0.000000 3 C 2.425323 2.817993 0.000000 4 C 1.448268 2.425390 1.342112 0.000000 5 H 1.100526 2.138316 3.392821 2.185749 0.000000 6 H 2.185807 3.392911 2.138395 1.100557 2.462605 7 C 4.270534 4.146096 4.569007 4.477892 4.698122 8 H 4.665400 4.223277 5.049918 5.062075 5.148402 9 C 4.494312 4.582466 4.133238 4.255190 5.039971 10 H 5.077750 5.063250 4.211774 4.652331 5.772665 11 H 3.438444 3.919206 1.101276 2.133615 4.312098 12 H 2.133604 1.101271 3.919190 3.438490 2.496366 13 C 2.486978 1.481937 2.546115 2.896212 3.495276 14 H 3.196880 2.120578 3.273014 3.660101 4.121813 15 H 3.221201 2.121543 3.314672 3.704974 4.140411 16 O 4.155366 4.727438 4.715582 4.139018 4.168721 17 C 4.029782 4.224002 4.912615 4.403831 4.101861 18 O 4.305333 4.462112 5.685815 4.983923 4.117346 19 C 4.420520 4.925173 4.211901 4.014103 4.736211 20 O 4.999212 5.697161 4.451457 4.291510 5.283721 21 C 2.895963 2.546032 1.481946 2.486915 3.994940 22 H 3.711705 3.317826 2.123990 3.228294 4.790252 23 H 3.652377 3.269420 2.118199 3.189304 4.719052 6 7 8 9 10 6 H 0.000000 7 C 5.002317 0.000000 8 H 5.738624 1.090236 0.000000 9 C 4.659470 1.348677 2.216484 0.000000 10 H 5.113811 2.216505 2.761398 1.090236 0.000000 11 H 2.496451 5.156405 5.722552 4.452655 4.347815 12 H 4.312169 4.486136 4.381248 5.186948 5.751267 13 C 3.995284 4.243623 4.166316 4.479779 4.645220 14 H 4.728559 3.630832 3.326692 4.022053 4.147111 15 H 4.782102 5.283763 5.080805 5.569643 5.671840 16 O 4.125278 2.356147 3.382664 2.356148 3.382652 17 C 4.696567 1.497303 2.267904 2.303717 3.379245 18 O 5.247861 2.506878 2.925539 3.504479 4.564794 19 C 4.058620 2.303696 3.379219 1.497302 2.267892 20 O 4.075383 3.504465 4.564770 2.506868 2.925493 21 C 3.495273 4.511714 4.675237 4.279292 4.204316 22 H 4.149106 4.136981 4.253823 3.744778 3.430352 23 H 4.112717 5.616986 5.721504 5.345985 5.162841 11 12 13 14 15 11 H 0.000000 12 H 5.020365 0.000000 13 C 3.526890 2.191496 0.000000 14 H 4.171254 2.519827 1.125504 0.000000 15 H 4.218565 2.493847 1.125419 1.800772 0.000000 16 O 5.150254 5.179255 5.320275 5.158374 6.418438 17 C 5.558997 4.449156 4.801292 4.426462 5.843767 18 O 6.442488 4.413955 5.290190 4.942370 6.231470 19 C 4.416284 5.587055 5.149811 4.963485 6.274878 20 O 4.381783 6.467032 5.896394 5.855735 7.003422 21 C 2.191555 3.526758 1.521695 2.169114 2.166277 22 H 2.495984 4.221976 2.167583 2.258697 2.860964 23 H 2.518000 4.167209 2.167773 2.910490 2.254447 16 17 18 19 20 16 O 0.000000 17 C 1.409198 0.000000 18 O 2.241662 1.216723 0.000000 19 C 1.409167 2.272706 3.403818 0.000000 20 O 2.241654 3.403840 4.446513 1.216736 0.000000 21 C 5.347090 5.176779 5.919202 4.832445 5.318820 22 H 5.267192 5.075822 5.963230 4.533441 5.035858 23 H 6.441937 6.298967 7.012959 5.887810 6.274813 21 22 23 21 C 0.000000 22 H 1.125149 0.000000 23 H 1.125889 1.800929 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): 1.1070059 0.5238631 0.4569819 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 432.9564824554 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000595 0.000002 0.000155 Rot= 1.000000 -0.000014 0.000024 0.000009 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) = -0.939784211312E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.51D-04 Max=5.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=9.17D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.08D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.07D-08 Max=6.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.06D-08 Max=1.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.70D-09 Max=2.06D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128385 0.000003321 0.000024770 2 6 0.000165926 0.000002942 0.000054435 3 6 0.000131542 -0.000007980 -0.000003886 4 6 0.000068615 0.000000628 -0.000020193 5 1 0.000011882 0.000000527 0.000002851 6 1 0.000006075 -0.000006853 -0.000017350 7 6 -0.000159785 -0.000000433 -0.000055607 8 1 -0.000016215 0.000000828 -0.000004897 9 6 -0.000162120 0.000001173 -0.000056884 10 1 -0.000016406 -0.000000970 -0.000004829 11 1 0.000007537 -0.000004414 -0.000002948 12 1 0.000017239 0.000003468 0.000007557 13 6 0.000139696 0.000013475 0.000011212 14 1 0.000010214 0.000017622 0.000023454 15 1 -0.000012639 0.000003616 -0.000009592 16 8 -0.000113260 0.000000131 -0.000020122 17 6 -0.000112472 0.000000533 -0.000029948 18 8 -0.000128273 0.000001657 -0.000026401 19 6 -0.000115866 -0.000000493 -0.000031482 20 8 -0.000135269 -0.000001459 -0.000029398 21 6 0.000265204 0.000015321 0.000104258 22 1 0.000059153 -0.000014928 0.000062502 23 1 -0.000039162 -0.000027712 0.000022499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265204 RMS 0.000068128 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 6 Maximum DWI gradient std dev = 0.094125940 at pt 108 Point Number: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25863 NET REACTION COORDINATE UP TO THIS POINT = 18.37451 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.506045 -0.724224 1.706763 2 6 0 2.178811 -1.409055 0.768875 3 6 0 2.163349 1.408867 0.758069 4 6 0 1.487365 0.723886 1.693561 5 1 0 0.950850 -1.231229 2.510409 6 1 0 0.901288 1.230707 2.475150 7 6 0 -1.100653 -0.674127 -1.695821 8 1 0 -0.651982 -1.380383 -2.394760 9 6 0 -1.101694 0.674549 -1.696321 10 1 0 -0.654336 1.381022 -2.395882 11 1 0 2.159167 2.509960 0.739039 12 1 0 2.200439 -2.510102 0.768204 13 6 0 2.935581 -0.760435 -0.327850 14 1 0 2.492199 -1.100062 -1.305100 15 1 0 3.990150 -1.152754 -0.306880 16 8 0 -2.316365 -0.000025 0.206559 17 6 0 -1.863645 -1.136312 -0.493264 18 8 0 -2.153822 -2.223249 -0.029833 19 6 0 -1.865003 1.136398 -0.493836 20 8 0 -2.155970 2.223254 -0.030664 21 6 0 2.974612 0.760484 -0.299149 22 1 0 2.637317 1.154866 -1.297446 23 1 0 4.041136 1.097926 -0.170529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342104 0.000000 3 C 2.425314 2.817986 0.000000 4 C 1.448291 2.425404 1.342125 0.000000 5 H 1.100518 2.138329 3.392779 2.185764 0.000000 6 H 2.185842 3.392902 2.138435 1.100561 2.462686 7 C 4.286604 4.167701 4.584120 4.487783 4.712897 8 H 4.680825 4.245327 5.064221 5.071403 5.162557 9 C 4.509751 4.602207 4.150151 4.265790 5.053860 10 H 5.092250 5.082021 4.229365 4.662859 5.785513 11 H 3.438460 3.919178 1.101265 2.133656 4.312108 12 H 2.133643 1.101259 3.919157 3.438523 2.496451 13 C 2.486873 1.481963 2.545867 2.895970 3.495213 14 H 3.191406 2.120156 3.264894 3.650814 4.117167 15 H 3.226325 2.122236 3.321630 3.713149 4.144951 16 O 4.169640 4.744278 4.728316 4.147721 4.183095 17 C 4.045337 4.243682 4.925489 4.412687 4.117334 18 O 4.319429 4.480240 5.696579 4.991386 4.132302 19 C 4.434920 4.942287 4.227188 4.024083 4.749754 20 O 5.011650 5.711678 4.465628 4.300575 5.295548 21 C 2.895640 2.545756 1.481978 2.486792 3.994514 22 H 3.719682 3.324696 2.124690 3.233305 4.799727 23 H 3.642958 3.261241 2.117797 3.183785 4.707681 6 7 8 9 10 6 H 0.000000 7 C 5.003315 0.000000 8 H 5.739901 1.090238 0.000000 9 C 4.660731 1.348676 2.216484 0.000000 10 H 5.115614 2.216511 2.761407 1.090238 0.000000 11 H 2.496564 5.166564 5.732192 4.464630 4.360966 12 H 4.312204 4.509926 4.406462 5.207683 5.770790 13 C 3.994972 4.262627 4.186534 4.497942 4.663700 14 H 4.717390 3.639049 3.339434 4.027203 4.152862 15 H 4.791831 5.298540 5.095140 5.585379 5.688163 16 O 4.124863 2.356145 3.382664 2.356147 3.382651 17 C 4.696713 1.497302 2.267903 2.303721 3.379253 18 O 5.247709 2.506882 2.925546 3.504481 4.564801 19 C 4.059081 2.303693 3.379219 1.497303 2.267892 20 O 4.075669 3.504463 4.564770 2.506870 2.925493 21 C 3.495213 4.540550 4.703943 4.309959 4.236817 22 H 4.153556 4.180471 4.295471 3.790779 3.477453 23 H 4.108028 5.648424 5.754527 5.381077 5.203825 11 12 13 14 15 11 H 0.000000 12 H 5.020316 0.000000 13 C 3.526550 2.191598 0.000000 14 H 4.161931 2.524267 1.125589 0.000000 15 H 4.226336 2.490234 1.125375 1.800854 0.000000 16 O 5.158871 5.197831 5.333550 5.159214 6.431527 17 C 5.567484 4.471619 4.816764 4.431001 5.856785 18 O 6.449519 4.436072 5.303835 4.947056 6.242684 19 C 4.427256 5.605134 5.164411 4.964384 6.289514 20 O 4.392613 6.482372 5.908859 5.854408 7.017729 21 C 2.191677 3.526374 1.521691 2.169398 2.166070 22 H 2.492424 4.229629 2.167363 2.259606 2.852454 23 H 2.522491 4.157794 2.168066 2.918494 2.255383 16 17 18 19 20 16 O 0.000000 17 C 1.409204 0.000000 18 O 2.241657 1.216718 0.000000 19 C 1.409162 2.272710 3.403813 0.000000 20 O 2.241645 3.403841 4.446504 1.216736 0.000000 21 C 5.369223 5.200408 5.939362 4.858095 5.341783 22 H 5.304222 5.114182 5.997792 4.573512 5.071665 23 H 6.462625 6.321583 7.030470 5.915107 6.300004 21 22 23 21 C 0.000000 22 H 1.125124 0.000000 23 H 1.126004 1.801081 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): 1.1072690 0.5202515 0.4541985 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 432.5651875289 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000578 0.000002 0.000152 Rot= 1.000000 -0.000018 0.000026 0.000012 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) = -0.940216187353E-01 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.51D-04 Max=5.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=9.18D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.06D-07 Max=4.14D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.05D-08 Max=6.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.06D-08 Max=1.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.70D-09 Max=2.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128755 0.000006884 0.000027306 2 6 0.000169789 0.000003244 0.000051606 3 6 0.000126744 -0.000010192 -0.000025566 4 6 0.000051049 -0.000001664 -0.000031482 5 1 0.000013473 0.000001504 0.000003379 6 1 0.000006740 -0.000010332 -0.000023798 7 6 -0.000149417 -0.000000323 -0.000050266 8 1 -0.000014994 0.000000664 -0.000004511 9 6 -0.000152120 0.000001012 -0.000051784 10 1 -0.000015193 -0.000000824 -0.000004460 11 1 0.000005983 -0.000007341 -0.000005452 12 1 0.000018475 0.000006171 0.000008436 13 6 0.000124311 0.000019674 -0.000017791 14 1 0.000013940 0.000028621 0.000042357 15 1 -0.000035910 0.000011391 -0.000015893 16 8 -0.000109688 0.000000191 -0.000018318 17 6 -0.000106701 0.000000417 -0.000026995 18 8 -0.000122338 0.000001475 -0.000023601 19 6 -0.000110583 -0.000000395 -0.000028863 20 8 -0.000130308 -0.000001225 -0.000027299 21 6 0.000286839 0.000020274 0.000104165 22 1 0.000075234 -0.000027139 0.000096358 23 1 -0.000074079 -0.000042088 0.000022471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286839 RMS 0.000069195 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000051 at pt 13 Maximum DWI gradient std dev = 0.150104311 at pt 110 Point Number: 72 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25853 NET REACTION COORDINATE UP TO THIS POINT = 18.63304 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.514835 -0.724153 1.708762 2 6 0 2.190200 -1.409041 0.772762 3 6 0 2.169698 1.408829 0.758153 4 6 0 1.490144 0.723861 1.691095 5 1 0 0.962047 -1.230970 2.514171 6 1 0 0.896609 1.230538 2.467135 7 6 0 -1.110319 -0.674104 -1.699162 8 1 0 -0.663096 -1.380352 -2.399040 9 6 0 -1.111555 0.674572 -1.699772 10 1 0 -0.665874 1.381059 -2.400392 11 1 0 2.161527 2.509822 0.735905 12 1 0 2.216146 -2.509972 0.775091 13 6 0 2.941589 -0.760190 -0.327584 14 1 0 2.484949 -1.090576 -1.302026 15 1 0 3.993280 -1.160501 -0.320382 16 8 0 -2.321951 -0.000022 0.205824 17 6 0 -1.870704 -1.136309 -0.494964 18 8 0 -2.159917 -2.223240 -0.030930 19 6 0 -1.872326 1.136405 -0.495672 20 8 0 -2.162481 2.223253 -0.031973 21 6 0 2.992828 0.760157 -0.289743 22 1 0 2.675939 1.162442 -1.291534 23 1 0 4.059758 1.088300 -0.140784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342119 0.000000 3 C 2.425307 2.817982 0.000000 4 C 1.448332 2.425425 1.342146 0.000000 5 H 1.100510 2.138358 3.392721 2.185796 0.000000 6 H 2.185898 3.392883 2.138496 1.100565 2.462826 7 C 4.302079 4.188552 4.597339 4.495616 4.728317 8 H 4.695531 4.266432 5.076625 5.078717 5.177166 9 C 4.524650 4.621304 4.164991 4.274254 5.068356 10 H 5.106129 5.100070 4.244720 4.671251 5.798771 11 H 3.438496 3.919141 1.101247 2.133729 4.312135 12 H 2.133712 1.101239 3.919113 3.438578 2.496599 13 C 2.486690 1.482010 2.545444 2.895543 3.495110 14 H 3.184372 2.119679 3.254343 3.638762 4.111241 15 H 3.232725 2.123166 3.330187 3.723244 4.150666 16 O 4.183792 4.760909 4.739709 4.154769 4.198612 17 C 4.060561 4.262916 4.936890 4.419772 4.133804 18 O 4.333312 4.498039 5.706149 4.997371 4.148349 19 C 4.449052 4.959066 4.240785 4.032165 4.764168 20 O 5.023944 5.725992 4.478321 4.307994 5.308218 21 C 2.895110 2.545299 1.482028 2.486584 3.993819 22 H 3.729501 3.333134 2.125607 3.239528 4.811365 23 H 3.630762 3.250619 2.117346 3.176714 4.692932 6 7 8 9 10 6 H 0.000000 7 C 5.001345 0.000000 8 H 5.738387 1.090240 0.000000 9 C 4.658855 1.348676 2.216484 0.000000 10 H 5.114375 2.216517 2.761412 1.090240 0.000000 11 H 2.496747 5.174158 5.739322 4.473670 4.370887 12 H 4.312262 4.534061 4.431838 5.228753 5.790497 13 C 3.994421 4.278621 4.203485 4.513249 4.679238 14 H 4.702868 3.641033 3.346281 4.026014 4.152478 15 H 4.803820 5.308892 5.104017 5.597280 5.700323 16 O 4.121520 2.356143 3.382665 2.356147 3.382652 17 C 4.694040 1.497302 2.267902 2.303727 3.379262 18 O 5.245117 2.506886 2.925555 3.504484 4.564809 19 C 4.056364 2.303689 3.379217 1.497304 2.267893 20 O 4.072966 3.504461 4.564771 2.506873 2.925497 21 C 3.495107 4.569397 4.732515 4.340676 4.269246 22 H 4.159116 4.227861 4.340682 3.840545 3.527757 23 H 4.102071 5.680167 5.787859 5.417018 5.246249 11 12 13 14 15 11 H 0.000000 12 H 5.020244 0.000000 13 C 3.525973 2.191779 0.000000 14 H 4.149774 2.530090 1.125705 0.000000 15 H 4.235839 2.485827 1.125324 1.800992 0.000000 16 O 5.165450 5.217110 5.344832 5.154533 6.442495 17 C 5.573885 4.494701 4.829870 4.430029 5.866632 18 O 6.454826 4.458902 5.315438 4.947059 6.251002 19 C 4.435654 5.623745 5.176785 4.959385 6.301733 20 O 4.401000 6.498242 5.919447 5.847487 7.030388 21 C 2.191881 3.525741 1.521681 2.169762 2.165818 22 H 2.488084 4.238983 2.167091 2.261123 2.841582 23 H 2.528357 4.145515 2.168435 2.928481 2.256941 16 17 18 19 20 16 O 0.000000 17 C 1.409211 0.000000 18 O 2.241653 1.216713 0.000000 19 C 1.409157 2.272714 3.403807 0.000000 20 O 2.241635 3.403844 4.446494 1.216736 0.000000 21 C 5.391691 5.224236 5.959733 4.884025 5.365101 22 H 5.345306 5.156621 6.036345 4.617444 5.110980 23 H 6.483115 6.343871 7.047178 5.942885 6.325837 21 22 23 21 C 0.000000 22 H 1.125094 0.000000 23 H 1.126146 1.801299 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): 1.1076336 0.5169000 0.4516002 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 432.2046756110 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000547 0.000003 0.000149 Rot= 1.000000 -0.000023 0.000027 0.000015 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) = -0.940652698723E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.51D-04 Max=5.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=9.20D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=2.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.14D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.03D-08 Max=6.97D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.06D-08 Max=1.00D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.70D-09 Max=2.04D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131543 0.000012155 0.000032413 2 6 0.000178183 0.000003544 0.000045909 3 6 0.000124971 -0.000012452 -0.000051176 4 6 0.000033041 -0.000005652 -0.000042520 5 1 0.000016108 0.000003360 0.000003456 6 1 0.000007985 -0.000014731 -0.000031201 7 6 -0.000139638 -0.000000228 -0.000045415 8 1 -0.000013810 0.000000488 -0.000004182 9 6 -0.000142753 0.000000802 -0.000047212 10 1 -0.000014049 -0.000000660 -0.000004176 11 1 0.000004440 -0.000011438 -0.000008373 12 1 0.000020228 0.000010127 0.000009311 13 6 0.000109695 0.000026544 -0.000054562 14 1 0.000022635 0.000044042 0.000071963 15 1 -0.000070815 0.000024160 -0.000022708 16 8 -0.000106723 0.000000238 -0.000016781 17 6 -0.000101459 0.000000295 -0.000024325 18 8 -0.000117068 0.000001256 -0.000021132 19 6 -0.000105841 -0.000000291 -0.000026612 20 8 -0.000126015 -0.000000964 -0.000025690 21 6 0.000315601 0.000024458 0.000101736 22 1 0.000094282 -0.000044494 0.000141329 23 1 -0.000120542 -0.000060560 0.000019949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315601 RMS 0.000073746 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000100 at pt 13 Maximum DWI gradient std dev = 0.213636369 at pt 113 Point Number: 73 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25848 NET REACTION COORDINATE UP TO THIS POINT = 18.89153 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.523673 -0.724054 1.710949 2 6 0 2.201460 -1.409013 0.776716 3 6 0 2.174905 1.408779 0.757523 4 6 0 1.491743 0.723806 1.687871 5 1 0 0.974393 -1.230587 2.518920 6 1 0 0.889832 1.230240 2.457596 7 6 0 -1.119068 -0.674085 -1.702066 8 1 0 -0.673059 -1.380326 -2.402729 9 6 0 -1.120517 0.674590 -1.702801 10 1 0 -0.676293 1.381087 -2.404341 11 1 0 2.161981 2.509610 0.731327 12 1 0 2.232657 -2.509764 0.782630 13 6 0 2.945519 -0.759777 -0.328472 14 1 0 2.472421 -1.078840 -1.298985 15 1 0 3.993518 -1.169412 -0.338598 16 8 0 -2.327196 -0.000015 0.205145 17 6 0 -1.877198 -1.136307 -0.496454 18 8 0 -2.165563 -2.223229 -0.031887 19 6 0 -1.879108 1.136411 -0.497321 20 8 0 -2.168577 2.223254 -0.033178 21 6 0 3.011355 0.759669 -0.279601 22 1 0 2.718318 1.171180 -1.284848 23 1 0 4.078347 1.076427 -0.107130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342145 0.000000 3 C 2.425304 2.817982 0.000000 4 C 1.448397 2.425452 1.342179 0.000000 5 H 1.100501 2.138412 3.392639 2.185852 0.000000 6 H 2.185979 3.392843 2.138583 1.100568 2.463043 7 C 4.316856 4.208371 4.608488 4.501344 4.744365 8 H 4.709424 4.286322 5.086964 5.083969 5.192220 9 C 4.538902 4.639498 4.177563 4.280534 5.083432 10 H 5.119285 5.117152 4.257638 4.677456 5.812410 11 H 3.438558 3.919085 1.101219 2.133844 4.312184 12 H 2.133821 1.101209 3.919048 3.438661 2.496842 13 C 2.486395 1.482083 2.544772 2.894844 3.494945 14 H 3.175799 2.119191 3.241294 3.623889 4.104085 15 H 3.240235 2.124337 3.340045 3.734934 4.157436 16 O 4.197723 4.777102 4.749604 4.160131 4.215253 17 C 4.075353 4.281446 4.946661 4.425049 4.151258 18 O 4.346892 4.515272 5.714395 5.001846 4.165487 19 C 4.462814 4.975278 4.252510 4.038309 4.779420 20 O 5.036002 5.739905 4.489367 4.313733 5.321699 21 C 2.894291 2.544585 1.482099 2.486253 3.992750 22 H 3.740840 3.342841 2.126742 3.246796 4.824771 23 H 3.615730 3.237484 2.116878 3.168105 4.674718 6 7 8 9 10 6 H 0.000000 7 C 4.996491 0.000000 8 H 5.734147 1.090242 0.000000 9 C 4.653939 1.348676 2.216483 0.000000 10 H 5.110179 2.216522 2.761415 1.090243 0.000000 11 H 2.497030 5.179053 5.743810 4.479628 4.377416 12 H 4.312345 4.558233 4.457054 5.249881 5.810120 13 C 3.993519 4.291266 4.216839 4.525355 4.691487 14 H 4.684905 3.636632 3.347117 4.018306 4.145775 15 H 4.817666 5.314408 5.107061 5.604886 5.707844 16 O 4.115377 2.356141 3.382667 2.356146 3.382653 17 C 4.688647 1.497301 2.267902 2.303733 3.379272 18 O 5.240173 2.506890 2.925567 3.504487 4.564817 19 C 4.050601 2.303685 3.379215 1.497304 2.267896 20 O 4.067418 3.504459 4.564771 2.506877 2.925503 21 C 3.494931 4.597765 4.760478 4.370938 4.301096 22 H 4.165662 4.278387 4.388767 3.893319 3.580602 23 H 4.094888 5.711500 5.820762 5.453056 5.289291 11 12 13 14 15 11 H 0.000000 12 H 5.020134 0.000000 13 C 3.525053 2.192071 0.000000 14 H 4.134672 2.537351 1.125841 0.000000 15 H 4.246701 2.480792 1.125258 1.801189 0.000000 16 O 5.169893 5.236849 5.353832 5.144181 6.450936 17 C 5.578093 4.518113 4.840309 4.423409 5.872931 18 O 6.458320 4.482173 5.324736 4.942273 6.256108 19 C 4.441357 5.642648 5.186623 4.948313 6.311081 20 O 4.406835 6.514434 5.927870 5.834805 7.040943 21 C 2.192192 3.524754 1.521657 2.170186 2.165520 22 H 2.483116 4.249668 2.166765 2.263460 2.828409 23 H 2.535642 4.130256 2.168857 2.940186 2.259329 16 17 18 19 20 16 O 0.000000 17 C 1.409219 0.000000 18 O 2.241649 1.216707 0.000000 19 C 1.409150 2.272718 3.403801 0.000000 20 O 2.241625 3.403847 4.446484 1.216737 0.000000 21 C 5.414077 5.247828 5.979926 4.909782 5.388367 22 H 5.389711 5.202386 6.078175 4.664518 5.153181 23 H 6.502863 6.365240 7.062563 5.970520 6.351750 21 22 23 21 C 0.000000 22 H 1.125048 0.000000 23 H 1.126301 1.801576 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): 1.1081005 0.5138506 0.4492231 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 431.8807154221 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000505 0.000004 0.000146 Rot= 1.000000 -0.000028 0.000028 0.000018 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) = -0.941103971047E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.51D-04 Max=5.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.33D-05 Max=9.21D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=2.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.03D-07 Max=4.13D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.01D-08 Max=6.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.06D-08 Max=1.00D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.69D-09 Max=2.04D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000135687 0.000018477 0.000038965 2 6 0.000189452 0.000003940 0.000037097 3 6 0.000125573 -0.000014436 -0.000077237 4 6 0.000015858 -0.000010930 -0.000052748 5 1 0.000019591 0.000006044 0.000002772 6 1 0.000009470 -0.000019424 -0.000038555 7 6 -0.000130570 -0.000000188 -0.000041020 8 1 -0.000012690 0.000000323 -0.000003877 9 6 -0.000134096 0.000000562 -0.000043121 10 1 -0.000013008 -0.000000499 -0.000003947 11 1 0.000003021 -0.000016186 -0.000011381 12 1 0.000022291 0.000014886 0.000009975 13 6 0.000096191 0.000033001 -0.000094703 14 1 0.000036052 0.000061694 0.000108942 15 1 -0.000113350 0.000040722 -0.000028465 16 8 -0.000104322 0.000000300 -0.000015578 17 6 -0.000096765 0.000000154 -0.000021994 18 8 -0.000112494 0.000001044 -0.000019000 19 6 -0.000101637 -0.000000212 -0.000024728 20 8 -0.000122394 -0.000000712 -0.000024559 21 6 0.000347435 0.000026294 0.000098028 22 1 0.000112452 -0.000064783 0.000190813 23 1 -0.000171744 -0.000080071 0.000014319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347435 RMS 0.000081443 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000167 at pt 13 Maximum DWI gradient std dev = 0.266836537 at pt 115 Point Number: 74 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25852 NET REACTION COORDINATE UP TO THIS POINT = 19.15005 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.532513 -0.723922 1.713295 2 6 0 2.212485 -1.408967 0.780658 3 6 0 2.179106 1.408712 0.756272 4 6 0 1.492354 0.723713 1.684022 5 1 0 0.987710 -1.230050 2.524527 6 1 0 0.881391 1.229778 2.446823 7 6 0 -1.126910 -0.674073 -1.704559 8 1 0 -0.681894 -1.380309 -2.405862 9 6 0 -1.128584 0.674602 -1.705434 10 1 0 -0.685606 1.381104 -2.407761 11 1 0 2.160849 2.509306 0.725493 12 1 0 2.249709 -2.509456 0.790597 13 6 0 2.947534 -0.759153 -0.330342 14 1 0 2.455496 -1.065070 -1.295814 15 1 0 3.990991 -1.179004 -0.360704 16 8 0 -2.332092 -0.000005 0.204513 17 6 0 -1.883127 -1.136307 -0.497751 18 8 0 -2.170759 -2.223217 -0.032718 19 6 0 -1.885342 1.136415 -0.498799 20 8 0 -2.174246 2.223256 -0.034293 21 6 0 3.029860 0.758981 -0.268895 22 1 0 2.763394 1.180610 -1.277252 23 1 0 4.096350 1.062532 -0.070561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342185 0.000000 3 C 2.425305 2.817983 0.000000 4 C 1.448487 2.425485 1.342226 0.000000 5 H 1.100488 2.138496 3.392524 2.185934 0.000000 6 H 2.186085 3.392771 2.138701 1.100565 2.463351 7 C 4.330905 4.227047 4.617730 4.505201 4.760872 8 H 4.722488 4.304899 5.095395 5.087378 5.207580 9 C 4.552473 4.656679 4.188046 4.284874 5.098919 10 H 5.131694 5.133170 4.268307 4.681705 5.826283 11 H 3.438651 3.919001 1.101175 2.134012 4.312258 12 H 2.133981 1.101163 3.918954 3.438775 2.497206 13 C 2.485956 1.482186 2.543787 2.893804 3.494701 14 H 3.165915 2.118739 3.225996 3.606496 4.095928 15 H 3.248490 2.125717 3.350647 3.747588 4.164956 16 O 4.211371 4.792734 4.758133 4.164025 4.232796 17 C 4.089667 4.299152 4.954940 4.428733 4.169491 18 O 4.360123 4.531822 5.721428 5.004997 4.183516 19 C 4.476152 4.990808 4.262521 4.042754 4.795319 20 O 5.047770 5.753312 4.498906 4.318008 5.335809 21 C 2.893117 2.543553 1.482194 2.485770 3.991219 22 H 3.753090 3.353268 2.128061 3.254757 4.839201 23 H 3.598169 3.222084 2.116440 3.158188 4.653393 6 7 8 9 10 6 H 0.000000 7 C 4.989178 0.000000 8 H 5.727562 1.090245 0.000000 9 C 4.646446 1.348677 2.216481 0.000000 10 H 5.103466 2.216528 2.761416 1.090247 0.000000 11 H 2.497435 5.181546 5.745927 4.482847 4.380916 12 H 4.312453 4.582138 4.481810 5.270793 5.829410 13 C 3.992173 4.300791 4.226861 4.534453 4.700646 14 H 4.663848 3.626787 3.342873 4.004982 4.133608 15 H 4.832603 5.315431 5.104806 5.608404 5.710967 16 O 4.106921 2.356139 3.382669 2.356146 3.382655 17 C 4.680965 1.497301 2.267903 2.303741 3.379282 18 O 5.233252 2.506894 2.925581 3.504491 4.564826 19 C 4.042303 2.303681 3.379212 1.497305 2.267901 20 O 4.059539 3.504457 4.564771 2.506880 2.925512 21 C 3.494666 4.625312 4.787515 4.400388 4.332028 22 H 4.172899 4.330924 4.438701 3.948022 3.635085 23 H 4.086705 5.741793 5.852581 5.488464 5.332081 11 12 13 14 15 11 H 0.000000 12 H 5.019970 0.000000 13 C 3.523703 2.192492 0.000000 14 H 4.116876 2.545920 1.125976 0.000000 15 H 4.258271 2.475410 1.125166 1.801431 0.000000 16 O 5.172483 5.256781 5.360674 5.128972 6.456848 17 C 5.580373 4.541554 4.848252 4.411987 5.875871 18 O 6.460223 4.505588 5.331884 4.933453 6.258204 19 C 4.444703 5.661587 5.194058 4.932002 6.317556 20 O 4.410460 6.530727 5.934226 5.817133 7.049260 21 C 2.192629 3.523328 1.521606 2.170627 2.165176 22 H 2.477798 4.261040 2.166386 2.266766 2.813331 23 H 2.544213 4.112271 2.169286 2.953022 2.262690 16 17 18 19 20 16 O 0.000000 17 C 1.409229 0.000000 18 O 2.241646 1.216701 0.000000 19 C 1.409143 2.272723 3.403795 0.000000 20 O 2.241614 3.403851 4.446474 1.216739 0.000000 21 C 5.436056 5.270856 5.999643 4.935029 5.411271 22 H 5.436309 5.250322 6.122154 4.713670 5.197340 23 H 6.521466 6.385258 7.076315 5.997456 6.377223 21 22 23 21 C 0.000000 22 H 1.124971 0.000000 23 H 1.126446 1.801893 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): 1.1086701 0.5110959 0.4470652 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 431.5935400125 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000460 0.000004 0.000146 Rot= 1.000000 -0.000032 0.000028 0.000019 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) = -0.941575688849E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.51D-04 Max=5.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.33D-05 Max=9.22D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=2.34D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.02D-07 Max=4.13D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.00D-08 Max=7.01D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.05D-08 Max=9.98D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.69D-09 Max=2.03D-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 0.000139506 0.000024535 0.000045017 2 6 0.000199862 0.000004470 0.000026651 3 6 0.000127316 -0.000015955 -0.000098937 4 6 0.000001461 -0.000016311 -0.000061403 5 1 0.000023185 0.000009026 0.000001446 6 1 0.000010886 -0.000023576 -0.000044685 7 6 -0.000122244 -0.000000214 -0.000037001 8 1 -0.000011654 0.000000188 -0.000003562 9 6 -0.000126168 0.000000304 -0.000039417 10 1 -0.000012087 -0.000000371 -0.000003728 11 1 0.000001919 -0.000020609 -0.000014002 12 1 0.000024216 0.000019465 0.000010270 13 6 0.000083960 0.000038489 -0.000130705 14 1 0.000051597 0.000077441 0.000144944 15 1 -0.000154069 0.000057610 -0.000031466 16 8 -0.000102373 0.000000357 -0.000014776 17 6 -0.000092602 0.000000026 -0.000019975 18 8 -0.000108552 0.000000858 -0.000017194 19 6 -0.000097906 -0.000000165 -0.000023184 20 8 -0.000119352 -0.000000502 -0.000023871 21 6 0.000375263 0.000025134 0.000094930 22 1 0.000125085 -0.000084020 0.000234692 23 1 -0.000217249 -0.000096180 0.000005958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375263 RMS 0.000089838 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000234 at pt 13 Maximum DWI gradient std dev = 0.302147475 at pt 540 Point Number: 75 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25863 NET REACTION COORDINATE UP TO THIS POINT = 19.40867 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.541331 -0.723751 1.715723 2 6 0 2.223259 -1.408899 0.784510 3 6 0 2.182612 1.408629 0.754563 4 6 0 1.492284 0.723576 1.679706 5 1 0 1.001720 -1.229340 2.530729 6 1 0 0.871842 1.229133 2.435146 7 6 0 -1.134010 -0.674072 -1.706715 8 1 0 -0.689797 -1.380305 -2.408533 9 6 0 -1.135921 0.674604 -1.707745 10 1 0 -0.694007 1.381105 -2.410748 11 1 0 2.158682 2.508900 0.718718 12 1 0 2.267068 -2.509034 0.798737 13 6 0 2.948099 -0.758295 -0.332891 14 1 0 2.435628 -1.049662 -1.292347 15 1 0 3.986202 -1.188753 -0.385429 16 8 0 -2.336721 0.000007 0.203909 17 6 0 -1.888605 -1.136309 -0.498895 18 8 0 -2.175603 -2.223204 -0.033450 19 6 0 -1.891141 1.136417 -0.500146 20 8 0 -2.179588 2.223258 -0.035352 21 6 0 3.048162 0.758078 -0.257790 22 1 0 2.810071 1.190222 -1.268660 23 1 0 4.113419 1.047016 -0.032209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342240 0.000000 3 C 2.425307 2.817980 0.000000 4 C 1.448606 2.425520 1.342289 0.000000 5 H 1.100471 2.138616 3.392367 2.186041 0.000000 6 H 2.186216 3.392659 2.138854 1.100557 2.463756 7 C 4.344306 4.244694 4.625528 4.507626 4.777614 8 H 4.734816 4.322295 5.102358 5.089351 5.223057 9 C 4.565436 4.672944 4.196953 4.287737 5.114604 10 H 5.143434 5.148227 4.277252 4.684446 5.840215 11 H 3.438774 3.918883 1.101114 2.134236 4.312352 12 H 2.134196 1.101099 3.918822 3.438920 2.497703 13 C 2.485358 1.482317 2.542457 2.892384 3.494366 14 H 3.155071 2.118370 3.208902 3.587112 4.087088 15 H 3.257063 2.127250 3.361385 3.760507 4.172860 16 O 4.224772 4.807862 4.765691 4.166871 4.250950 17 C 4.103559 4.316116 4.962124 4.431240 4.188228 18 O 4.373050 4.547762 5.727584 5.007177 4.202162 19 C 4.489116 5.005723 4.271283 4.045956 4.811616 20 O 5.059285 5.766264 4.507369 4.321240 5.350320 21 C 2.891558 2.542173 1.482314 2.485124 3.989185 22 H 3.765572 3.363820 2.129516 3.263002 4.853841 23 H 3.578619 3.204879 2.116079 3.147319 4.629592 6 7 8 9 10 6 H 0.000000 7 C 4.980024 0.000000 8 H 5.719187 1.090247 0.000000 9 C 4.637042 1.348677 2.216480 0.000000 10 H 5.094867 2.216533 2.761415 1.090250 0.000000 11 H 2.497976 5.182263 5.746255 4.484058 4.382159 12 H 4.312584 4.605617 4.505958 5.291346 5.848243 13 C 3.990331 4.307911 4.234321 4.541216 4.707384 14 H 4.640317 3.613182 3.335188 3.987683 4.117532 15 H 4.847788 5.312934 5.098491 5.608633 5.710556 16 O 4.096833 2.356137 3.382673 2.356146 3.382658 17 C 4.671614 1.497300 2.267905 2.303749 3.379294 18 O 5.224894 2.506899 2.925597 3.504496 4.564835 19 C 4.032196 2.303676 3.379210 1.497306 2.267908 20 O 4.050045 3.504456 4.564771 2.506884 2.925522 21 C 3.494305 4.651989 4.813597 4.428983 4.362021 22 H 4.180482 4.384434 4.489543 4.003687 3.690442 23 H 4.077846 5.770756 5.883000 5.522833 5.374050 11 12 13 14 15 11 H 0.000000 12 H 5.019742 0.000000 13 C 3.521878 2.193051 0.000000 14 H 4.096883 2.555546 1.126089 0.000000 15 H 4.269848 2.469982 1.125039 1.801701 0.000000 16 O 5.173802 5.276740 5.365865 5.110373 6.460637 17 C 5.581278 4.564849 4.854293 4.397280 5.876137 18 O 6.461006 4.528970 5.337410 4.921939 6.257941 19 C 4.446393 5.680415 5.199630 4.911971 6.321609 20 O 4.412573 6.546988 5.938970 5.795884 7.055589 21 C 2.193199 3.521417 1.521525 2.171044 2.164800 22 H 2.472427 4.272409 2.165972 2.271090 2.796945 23 H 2.553820 4.092062 2.169684 2.966309 2.267071 16 17 18 19 20 16 O 0.000000 17 C 1.409240 0.000000 18 O 2.241643 1.216695 0.000000 19 C 1.409135 2.272728 3.403788 0.000000 20 O 2.241603 3.403856 4.446464 1.216741 0.000000 21 C 5.457546 5.293251 6.018812 4.959697 5.433747 22 H 5.484026 5.299325 6.167185 4.763917 5.242606 23 H 6.538830 6.403827 7.088451 6.023430 6.401992 21 22 23 21 C 0.000000 22 H 1.124853 0.000000 23 H 1.126563 1.802231 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): 1.1093435 0.5085764 0.4450830 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 431.3371611910 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000422 0.000005 0.000148 Rot= 1.000000 -0.000035 0.000029 0.000021 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.942064544913E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.51D-04 Max=5.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.33D-05 Max=9.23D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.59D-06 Max=2.33D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.01D-07 Max=4.13D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.98D-08 Max=7.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.05D-08 Max=9.96D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.69D-09 Max=2.03D-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 0.000140934 0.000029208 0.000048605 2 6 0.000205316 0.000005042 0.000016416 3 6 0.000129669 -0.000017040 -0.000112742 4 6 -0.000008140 -0.000020566 -0.000067443 5 1 0.000025918 0.000011601 -0.000000151 6 1 0.000012292 -0.000026664 -0.000048892 7 6 -0.000114604 -0.000000311 -0.000033278 8 1 -0.000010726 0.000000087 -0.000003229 9 6 -0.000118829 0.000000041 -0.000035986 10 1 -0.000011276 -0.000000288 -0.000003489 11 1 0.000001391 -0.000023888 -0.000015819 12 1 0.000025432 0.000022975 0.000010085 13 6 0.000074387 0.000043153 -0.000155877 14 1 0.000066288 0.000087732 0.000171943 15 1 -0.000184005 0.000071387 -0.000030707 16 8 -0.000100728 0.000000400 -0.000014340 17 6 -0.000088866 -0.000000094 -0.000018228 18 8 -0.000105116 0.000000728 -0.000015664 19 6 -0.000094537 -0.000000154 -0.000021927 20 8 -0.000116755 -0.000000357 -0.000023538 21 6 0.000392351 0.000021822 0.000092862 22 1 0.000129338 -0.000099077 0.000265757 23 1 -0.000249735 -0.000105735 -0.000004358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392351 RMS 0.000096080 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000288 at pt 13 Maximum DWI gradient std dev = 0.334282449 at pt 356 Point Number: 76 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25873 NET REACTION COORDINATE UP TO THIS POINT = 19.66741 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.550140 -0.723541 1.718133 2 6 0 2.233854 -1.408805 0.788218 3 6 0 2.185832 1.408531 0.752586 4 6 0 1.491880 0.723397 1.675066 5 1 0 1.016123 -1.228455 2.537202 6 1 0 0.861737 1.228303 2.422850 7 6 0 -1.140632 -0.674082 -1.708629 8 1 0 -0.697076 -1.380319 -2.410864 9 6 0 -1.142792 0.674594 -1.709831 10 1 0 -0.701805 1.381089 -2.413429 11 1 0 2.156126 2.508394 0.711363 12 1 0 2.284569 -2.508497 0.806819 13 6 0 2.947854 -0.757203 -0.335770 14 1 0 2.414461 -1.033084 -1.288470 15 1 0 3.979904 -1.198219 -0.411392 16 8 0 -2.341240 0.000021 0.203307 17 6 0 -1.893829 -1.136316 -0.499935 18 8 0 -2.180266 -2.223191 -0.034116 19 6 0 -1.896706 1.136414 -0.501418 20 8 0 -2.184783 2.223260 -0.036398 21 6 0 3.066261 0.756963 -0.246405 22 1 0 2.857461 1.199583 -1.259042 23 1 0 4.129469 1.030354 0.006916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342310 0.000000 3 C 2.425307 2.817970 0.000000 4 C 1.448750 2.425554 1.342366 0.000000 5 H 1.100448 2.138771 3.392162 2.186172 0.000000 6 H 2.186371 3.392502 2.139040 1.100542 2.464258 7 C 4.357224 4.261598 4.632518 4.509153 4.794372 8 H 4.746573 4.338812 5.108450 5.090380 5.238461 9 C 4.577947 4.688554 4.204985 4.289686 5.130282 10 H 5.154661 5.162572 4.285190 4.686214 5.854037 11 H 3.438925 3.918724 1.101036 2.134516 4.312462 12 H 2.134467 1.101018 3.918648 3.439091 2.498337 13 C 2.484603 1.482474 2.540786 2.890587 3.493941 14 H 3.143649 2.118116 3.190558 3.566360 4.077902 15 H 3.265570 2.128873 3.371747 3.773085 4.180803 16 O 4.238051 4.822696 4.772839 4.169191 4.269439 17 C 4.117175 4.332592 4.968771 4.433079 4.207198 18 O 4.385801 4.563322 5.733334 5.008826 4.221147 19 C 4.501842 5.020242 4.279450 4.048479 4.828084 20 O 5.070667 5.778948 4.515369 4.323950 5.365031 21 C 2.889624 2.540452 1.482457 2.484321 3.986655 22 H 3.777706 3.373996 2.131054 3.271170 4.867993 23 H 3.557717 3.186422 2.115836 3.135892 4.604073 6 7 8 9 10 6 H 0.000000 7 C 4.969675 0.000000 8 H 5.709606 1.090250 0.000000 9 C 4.626422 1.348678 2.216478 0.000000 10 H 5.085037 2.216538 2.761413 1.090254 0.000000 11 H 2.498652 5.182000 5.745533 4.484179 4.382113 12 H 4.312735 4.628668 4.529513 5.311535 5.866627 13 C 3.987994 4.313626 4.240260 4.546589 4.712640 14 H 4.615053 3.597791 3.325959 3.968344 4.099375 15 H 4.862499 5.308242 5.089714 5.606727 5.707835 16 O 4.085843 2.356136 3.382677 2.356146 3.382662 17 C 4.661249 1.497300 2.267907 2.303758 3.379306 18 O 5.215676 2.506905 2.925614 3.504501 4.564845 19 C 4.021044 2.303672 3.379207 1.497307 2.267915 20 O 4.039694 3.504454 4.564772 2.506889 2.925534 21 C 3.493853 4.678028 4.838963 4.456964 4.391339 22 H 4.188086 4.438187 4.540631 4.059661 3.746189 23 H 4.068660 5.798462 5.912067 5.556124 5.415006 11 12 13 14 15 11 H 0.000000 12 H 5.019443 0.000000 13 C 3.519579 2.193738 0.000000 14 H 4.075307 2.565922 1.126169 0.000000 15 H 4.280855 2.464757 1.124874 1.801984 0.000000 16 O 5.174587 5.296698 5.370150 5.090127 6.463010 17 C 5.581513 4.587973 4.859277 4.381073 5.874726 18 O 6.461263 4.552288 5.342072 4.909305 6.256244 19 C 4.447315 5.699117 5.204132 4.890024 6.324015 20 O 4.414061 6.563205 5.942789 5.772738 7.060489 21 C 2.193895 3.519028 1.521415 2.171407 2.164417 22 H 2.467256 4.283205 2.165551 2.276382 2.779900 23 H 2.564162 4.070254 2.170025 2.979438 2.272419 16 17 18 19 20 16 O 0.000000 17 C 1.409251 0.000000 18 O 2.241641 1.216688 0.000000 19 C 1.409127 2.272733 3.403781 0.000000 20 O 2.241591 3.403862 4.446454 1.216744 0.000000 21 C 5.478711 5.315193 6.037585 4.983981 5.455969 22 H 5.532080 5.348591 6.212449 4.814571 5.288383 23 H 6.555168 6.421174 7.099295 6.048507 6.426093 21 22 23 21 C 0.000000 22 H 1.124697 0.000000 23 H 1.126643 1.802579 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): 1.1101220 0.5061973 0.4432040 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 431.1011317507 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000399 0.000005 0.000154 Rot= 1.000000 -0.000036 0.000030 0.000021 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.942556882610E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.51D-04 Max=5.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.34D-05 Max=9.24D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.59D-06 Max=2.33D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.99D-07 Max=4.12D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.97D-08 Max=7.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.05D-08 Max=9.94D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.69D-09 Max=2.03D-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 0.000137839 0.000031852 0.000048202 2 6 0.000202794 0.000005509 0.000007495 3 6 0.000132941 -0.000017838 -0.000117015 4 6 -0.000011382 -0.000022833 -0.000069614 5 1 0.000026919 0.000013220 -0.000001710 6 1 0.000014057 -0.000028548 -0.000050936 7 6 -0.000107529 -0.000000472 -0.000029790 8 1 -0.000009896 0.000000012 -0.000002884 9 6 -0.000111918 -0.000000237 -0.000032739 10 1 -0.000010538 -0.000000248 -0.000003219 11 1 0.000001698 -0.000025618 -0.000016515 12 1 0.000025436 0.000024924 0.000009359 13 6 0.000070336 0.000047191 -0.000166280 14 1 0.000078172 0.000090885 0.000185614 15 1 -0.000198273 0.000080090 -0.000026092 16 8 -0.000099248 0.000000436 -0.000014182 17 6 -0.000085442 -0.000000201 -0.000016683 18 8 -0.000102025 0.000000635 -0.000014339 19 6 -0.000091369 -0.000000182 -0.000020843 20 8 -0.000114415 -0.000000264 -0.000023449 21 6 0.000394043 0.000018072 0.000089959 22 1 0.000124733 -0.000108686 0.000281552 23 1 -0.000266932 -0.000107697 -0.000015889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394043 RMS 0.000098390 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= -0.0000012442 Current lowest Hessian eigenvalue = 0.0000012490 Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000317 at pt 13 Maximum DWI gradient std dev = 0.355799432 at pt 353 Point Number: 77 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 19.92620 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.558954 -0.723298 1.720403 2 6 0 2.244395 -1.408688 0.791734 3 6 0 2.189239 1.408420 0.750552 4 6 0 1.491512 0.723179 1.670230 5 1 0 1.030575 -1.227419 2.543565 6 1 0 0.851628 1.227306 2.410195 7 6 0 -1.147096 -0.674109 -1.710400 8 1 0 -0.704094 -1.380354 -2.412981 9 6 0 -1.149519 0.674568 -1.711794 10 1 0 -0.709367 1.381049 -2.415935 11 1 0 2.153891 2.507803 0.703830 12 1 0 2.302080 -2.507858 0.814631 13 6 0 2.947564 -0.755900 -0.338609 14 1 0 2.393753 -1.015876 -1.284150 15 1 0 3.973060 -1.207052 -0.437154 16 8 0 -2.345863 0.000037 0.202675 17 6 0 -1.899050 -1.136328 -0.500927 18 8 0 -2.184971 -2.223178 -0.034751 19 6 0 -1.902295 1.136408 -0.502678 20 8 0 -2.190075 2.223262 -0.037487 21 6 0 3.084285 0.755667 -0.234827 22 1 0 2.904838 1.208355 -1.248430 23 1 0 4.144624 1.013101 0.045919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342391 0.000000 3 C 2.425302 2.817949 0.000000 4 C 1.448917 2.425581 1.342455 0.000000 5 H 1.100418 2.138956 3.391909 2.186323 0.000000 6 H 2.186545 3.392297 2.139257 1.100520 2.464850 7 C 4.369844 4.278141 4.639434 4.510357 4.810886 8 H 4.757938 4.354835 5.114350 5.090987 5.253552 9 C 4.590188 4.703855 4.212955 4.291327 5.145721 10 H 5.165544 5.176531 4.292936 4.687579 5.867550 11 H 3.439096 3.918522 1.100942 2.134843 4.312580 12 H 2.134786 1.100921 3.918427 3.439284 2.499093 13 C 2.483713 1.482651 2.538821 2.888459 3.493438 14 H 3.132064 2.117995 3.171600 3.544956 4.068711 15 H 3.273680 2.130518 3.381325 3.784831 4.188475 16 O 4.251389 4.837557 4.780258 4.171582 4.287977 17 C 4.130701 4.348941 4.975545 4.434816 4.226101 18 O 4.398543 4.578838 5.739244 5.010440 4.240163 19 C 4.514515 5.034685 4.287800 4.050952 4.844482 20 O 5.082087 5.791648 4.523645 4.326734 5.379741 21 C 2.887368 2.538439 1.482621 2.483390 3.983694 22 H 3.789018 3.383396 2.132613 3.278942 4.881095 23 H 3.536194 3.167361 2.115731 3.124332 4.577715 6 7 8 9 10 6 H 0.000000 7 C 4.958788 0.000000 8 H 5.699403 1.090254 0.000000 9 C 4.615290 1.348679 2.216477 0.000000 10 H 5.074630 2.216542 2.761410 1.090259 0.000000 11 H 2.499448 5.181658 5.744593 4.484251 4.381866 12 H 4.312898 4.651369 4.552562 5.331434 5.884638 13 C 3.985220 4.319113 4.245888 4.551698 4.717517 14 H 4.588922 3.582751 3.317192 3.949083 4.081120 15 H 4.876150 5.302941 5.080324 5.604107 5.704293 16 O 4.074712 2.356135 3.382682 2.356146 3.382667 17 C 4.650551 1.497300 2.267910 2.303766 3.379318 18 O 5.206202 2.506911 2.925632 3.504507 4.564855 19 C 4.009637 2.303668 3.379206 1.497307 2.267924 20 O 4.029272 3.504454 4.564773 2.506893 2.925548 21 C 3.493328 4.703845 4.864026 4.484763 4.420421 22 H 4.195422 4.491688 4.591513 4.115513 3.802021 23 H 4.059497 5.825259 5.940109 5.588570 5.455029 11 12 13 14 15 11 H 0.000000 12 H 5.019072 0.000000 13 C 3.516866 2.194532 0.000000 14 H 4.052889 2.576683 1.126206 0.000000 15 H 4.290847 2.459926 1.124674 1.802265 0.000000 16 O 5.175696 5.316709 5.374457 5.070176 6.464923 17 C 5.581886 4.610995 4.864230 4.365330 5.872882 18 O 6.461687 4.575600 5.346789 4.897274 6.254261 19 C 4.448487 5.717757 5.208539 4.868167 6.325812 20 O 4.415943 6.579442 5.946546 5.749579 7.064773 21 C 2.194696 3.516220 1.521282 2.171699 2.164053 22 H 2.462479 4.292992 2.165155 2.282474 2.762872 23 H 2.574879 4.047598 2.170295 2.991886 2.278569 16 17 18 19 20 16 O 0.000000 17 C 1.409263 0.000000 18 O 2.241638 1.216682 0.000000 19 C 1.409119 2.272738 3.403774 0.000000 20 O 2.241579 3.403868 4.446444 1.216746 0.000000 21 C 5.499899 5.337048 6.056286 5.008262 5.478288 22 H 5.579929 5.397559 6.257364 4.865167 5.334281 23 H 6.570944 6.437786 7.109416 6.073006 6.449795 21 22 23 21 C 0.000000 22 H 1.124508 0.000000 23 H 1.126682 1.802923 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): 1.1110063 0.5038421 0.4413373 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 430.8719895525 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000398 0.000006 0.000163 Rot= 1.000000 -0.000036 0.000031 0.000021 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.943031049362E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.51D-04 Max=5.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.34D-05 Max=9.24D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.59D-06 Max=2.32D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.98D-07 Max=4.12D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.96D-08 Max=7.06D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 5 RMS=1.05D-08 Max=9.93D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.89D-09 Max=2.02D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128529 0.000032013 0.000042837 2 6 0.000190566 0.000005716 0.000000768 3 6 0.000137039 -0.000018440 -0.000111132 4 6 -0.000007345 -0.000022459 -0.000066890 5 1 0.000025532 0.000013441 -0.000002943 6 1 0.000016419 -0.000029115 -0.000050660 7 6 -0.000100910 -0.000000691 -0.000026504 8 1 -0.000009159 -0.000000047 -0.000002540 9 6 -0.000105238 -0.000000539 -0.000029595 10 1 -0.000009842 -0.000000243 -0.000002922 11 1 0.000002953 -0.000025539 -0.000015852 12 1 0.000023854 0.000024977 0.000008103 13 6 0.000074498 0.000050350 -0.000159837 14 1 0.000085485 0.000086404 0.000183721 15 1 -0.000194344 0.000082385 -0.000018355 16 8 -0.000097765 0.000000467 -0.000014169 17 6 -0.000082216 -0.000000303 -0.000015277 18 8 -0.000099123 0.000000573 -0.000013141 19 6 -0.000088222 -0.000000243 -0.000019827 20 8 -0.000112105 -0.000000213 -0.000023469 21 6 0.000377552 0.000015670 0.000083983 22 1 0.000112028 -0.000112123 0.000281234 23 1 -0.000268184 -0.000102042 -0.000027532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377552 RMS 0.000095872 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000319 at pt 13 Maximum DWI gradient std dev = 0.372903804 at pt 351 Point Number: 78 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 20.18500 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.567748 -0.723036 1.722354 2 6 0 2.255019 -1.408549 0.795002 3 6 0 2.193395 1.408308 0.748721 4 6 0 1.491614 0.722936 1.665351 5 1 0 1.044554 -1.226290 2.549301 6 1 0 0.842176 1.226197 2.397499 7 6 0 -1.153772 -0.674158 -1.712125 8 1 0 -0.711261 -1.380423 -2.415001 9 6 0 -1.156471 0.674519 -1.713736 10 1 0 -0.717097 1.380977 -2.418393 11 1 0 2.152835 2.507165 0.696642 12 1 0 2.319388 -2.507150 0.821916 13 6 0 2.948203 -0.754443 -0.340977 14 1 0 2.375637 -0.998783 -1.279476 15 1 0 3.966992 -1.214925 -0.460979 16 8 0 -2.350865 0.000054 0.201974 17 6 0 -1.904576 -1.136347 -0.501926 18 8 0 -2.190000 -2.223166 -0.035390 19 6 0 -1.908225 1.136394 -0.503997 20 8 0 -2.195773 2.223262 -0.038689 21 6 0 3.102423 0.754259 -0.223174 22 1 0 2.951375 1.216229 -1.236977 23 1 0 4.159176 0.996020 0.083777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342480 0.000000 3 C 2.425288 2.817911 0.000000 4 C 1.449096 2.425597 1.342551 0.000000 5 H 1.100382 2.139162 3.391612 2.186484 0.000000 6 H 2.186729 3.392051 2.139492 1.100492 2.465501 7 C 4.382317 4.294749 4.647144 4.511904 4.826721 8 H 4.769041 4.370781 5.120858 5.091763 5.267916 9 C 4.602308 4.719238 4.221817 4.293358 5.160530 10 H 5.176212 5.190456 4.301432 4.689177 5.880412 11 H 3.439274 3.918282 1.100838 2.135201 4.312693 12 H 2.135137 1.100813 3.918167 3.439483 2.499932 13 C 2.482735 1.482837 2.536664 2.886113 3.492883 14 H 3.120849 2.117997 3.152916 3.523892 4.059935 15 H 3.281046 2.132095 3.389744 3.795270 4.195540 16 O 4.264967 4.852836 4.788779 4.174766 4.306127 17 C 4.144307 4.365587 4.983247 4.437130 4.244460 18 O 4.411431 4.594708 5.746006 5.012615 4.258723 19 C 4.527307 5.049429 4.297269 4.054124 4.860433 20 O 5.093725 5.804709 4.533096 4.330306 5.394147 21 C 2.884910 2.536241 1.482797 2.482380 3.980455 22 H 3.799054 3.391653 2.134109 3.285993 4.892625 23 H 3.515051 3.148588 2.115756 3.113171 4.551741 6 7 8 9 10 6 H 0.000000 7 C 4.948147 0.000000 8 H 5.689270 1.090257 0.000000 9 C 4.604475 1.348681 2.216477 0.000000 10 H 5.064396 2.216547 2.761408 1.090263 0.000000 11 H 2.500324 5.182337 5.744450 4.485534 4.382722 12 H 4.313060 4.673763 4.575148 5.351088 5.902319 13 C 3.982152 4.325816 4.252659 4.557932 4.723356 14 H 4.563132 3.570615 3.311194 3.932468 4.065143 15 H 4.888194 5.299058 5.072637 5.602613 5.701830 16 O 4.064390 2.356134 3.382687 2.356146 3.382672 17 C 4.640358 1.497300 2.267913 2.303775 3.379330 18 O 5.197224 2.506917 2.925651 3.504512 4.564865 19 C 3.998931 2.303665 3.379205 1.497308 2.267932 20 O 4.019737 3.504454 4.564776 2.506898 2.925563 21 C 3.492759 4.729963 4.889291 4.512905 4.449775 22 H 4.202170 4.544399 4.641686 4.170749 3.857535 23 H 4.050775 5.851681 5.967623 5.620544 5.494277 11 12 13 14 15 11 H 0.000000 12 H 5.018643 0.000000 13 C 3.513879 2.195384 0.000000 14 H 4.030676 2.587312 1.126194 0.000000 15 H 4.299442 2.455659 1.124445 1.802517 0.000000 16 O 5.178186 5.336821 5.379979 5.052938 6.467688 17 C 5.583397 4.633954 4.870443 4.352439 5.872236 18 O 6.463135 4.598934 5.352724 4.887934 6.253497 19 C 4.451152 5.736390 5.214089 4.848898 6.328406 20 O 4.419469 6.595765 5.951352 5.728779 7.069592 21 C 2.195553 3.513139 1.521132 2.171900 2.163728 22 H 2.458264 4.301395 2.164804 2.289009 2.746664 23 H 2.585453 4.025154 2.170482 3.003116 2.285163 16 17 18 19 20 16 O 0.000000 17 C 1.409275 0.000000 18 O 2.241635 1.216676 0.000000 19 C 1.409111 2.272745 3.403768 0.000000 20 O 2.241567 3.403873 4.446433 1.216749 0.000000 21 C 5.521587 5.359303 6.075365 5.033039 5.501171 22 H 5.627025 5.445657 6.301348 4.915216 5.379883 23 H 6.586846 6.454387 7.119648 6.097420 6.473523 21 22 23 21 C 0.000000 22 H 1.124290 0.000000 23 H 1.126673 1.803237 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): 1.1119932 0.5013729 0.4393739 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 430.6331281354 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000425 0.000006 0.000175 Rot= 1.000000 -0.000036 0.000033 0.000020 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) = -0.943462897347E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.51D-04 Max=5.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.34D-05 Max=9.25D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.59D-06 Max=2.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.97D-07 Max=4.12D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.95D-08 Max=7.06D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 5 RMS=1.05D-08 Max=9.91D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.90D-09 Max=2.02D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112545 0.000028929 0.000032081 2 6 0.000168094 0.000005574 -0.000001984 3 6 0.000140027 -0.000018832 -0.000094589 4 6 0.000003920 -0.000018565 -0.000059326 5 1 0.000021333 0.000011748 -0.000003360 6 1 0.000019011 -0.000027913 -0.000047674 7 6 -0.000094675 -0.000000965 -0.000023406 8 1 -0.000008510 -0.000000096 -0.000002210 9 6 -0.000098629 -0.000000877 -0.000026492 10 1 -0.000009162 -0.000000264 -0.000002602 11 1 0.000004976 -0.000023168 -0.000013683 12 1 0.000020554 0.000022564 0.000006501 13 6 0.000087073 0.000051879 -0.000134964 14 1 0.000084816 0.000074012 0.000163228 15 1 -0.000169084 0.000076079 -0.000009304 16 8 -0.000096069 0.000000489 -0.000014156 17 6 -0.000079085 -0.000000385 -0.000013951 18 8 -0.000096280 0.000000524 -0.000011994 19 6 -0.000084904 -0.000000341 -0.000018765 20 8 -0.000109502 -0.000000184 -0.000023411 21 6 0.000341337 0.000015885 0.000074854 22 1 0.000092542 -0.000107425 0.000261850 23 1 -0.000250329 -0.000088668 -0.000036642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341337 RMS 0.000087810 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000286 at pt 13 Maximum DWI gradient std dev = 0.386849292 at pt 262 Point Number: 79 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25868 NET REACTION COORDINATE UP TO THIS POINT = 20.44368 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.576345 -0.722786 1.723698 2 6 0 2.265792 -1.408400 0.797911 3 6 0 2.198979 1.408214 0.747443 4 6 0 1.492733 0.722694 1.660664 5 1 0 1.057124 -1.225197 2.553603 6 1 0 0.834328 1.225086 2.385309 7 6 0 -1.161061 -0.674244 -1.713891 8 1 0 -0.719020 -1.380544 -2.417032 9 6 0 -1.164041 0.674434 -1.715748 10 1 0 -0.725413 1.380853 -2.420915 11 1 0 2.154072 2.506558 0.690584 12 1 0 2.335998 -2.506443 0.828272 13 6 0 2.951087 -0.752947 -0.342300 14 1 0 2.363052 -0.983022 -1.274738 15 1 0 3.963639 -1.221434 -0.480388 16 8 0 -2.356570 0.000074 0.201160 17 6 0 -1.910759 -1.136376 -0.502984 18 8 0 -2.195680 -2.223155 -0.036063 19 6 0 -1.914848 1.136370 -0.505444 20 8 0 -2.202231 2.223259 -0.040080 21 6 0 3.120790 0.752881 -0.211716 22 1 0 2.995633 1.222837 -1.225107 23 1 0 4.173499 0.980359 0.118894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342567 0.000000 3 C 2.425264 2.817859 0.000000 4 C 1.449268 2.425598 1.342644 0.000000 5 H 1.100341 2.139369 3.391298 2.186636 0.000000 6 H 2.186898 3.391781 2.139723 1.100457 2.466140 7 C 4.394629 4.311781 4.656679 4.514608 4.841012 8 H 4.779852 4.386996 5.128917 5.093434 5.280723 9 C 4.614296 4.735022 4.232688 4.296619 5.173928 10 H 5.186637 5.204621 4.311764 4.691763 5.891924 11 H 3.439441 3.918022 1.100731 2.135555 4.312787 12 H 2.135484 1.100704 3.917888 3.439666 2.500776 13 C 2.481768 1.483013 2.534527 2.883779 3.492331 14 H 3.110827 2.118083 3.135944 3.504784 4.052196 15 H 3.287220 2.133469 3.396563 3.803829 4.201541 16 O 4.278840 4.868896 4.799407 4.179649 4.323030 17 C 4.158012 4.382911 4.992840 4.440864 4.261332 18 O 4.424482 4.611299 5.754455 5.016105 4.275866 19 C 4.540260 5.064814 4.308967 4.058912 4.875181 20 O 5.105657 5.818454 4.544792 4.335549 5.407627 21 C 2.882486 2.534069 1.482964 2.481388 3.977247 22 H 3.807266 3.398335 2.135410 3.291888 4.901973 23 H 3.495898 3.131546 2.115860 3.103216 4.528143 6 7 8 9 10 6 H 0.000000 7 C 4.938873 0.000000 8 H 5.680200 1.090261 0.000000 9 C 4.595146 1.348682 2.216478 0.000000 10 H 5.055378 2.216550 2.761407 1.090268 0.000000 11 H 2.501198 5.185470 5.746433 4.489653 4.386350 12 H 4.313199 4.695633 4.597040 5.370315 5.919504 13 C 3.979088 4.335576 4.262402 4.567062 4.731849 14 H 4.539679 3.564769 3.310895 3.921994 4.054657 15 H 4.897987 5.299387 5.069832 5.604778 5.703048 16 O 4.056229 2.356133 3.382692 2.356145 3.382677 17 C 4.631873 1.497300 2.267915 2.303782 3.379341 18 O 5.189832 2.506924 2.925668 3.504517 4.564874 19 C 3.990275 2.303662 3.379205 1.497308 2.267941 20 O 4.012424 3.504454 4.564780 2.506903 2.925580 21 C 3.492195 4.756833 4.915186 4.541811 4.479753 22 H 4.207892 4.595208 4.690088 4.224259 3.911663 23 H 4.043092 5.878294 5.995125 5.652331 5.532664 11 12 13 14 15 11 H 0.000000 12 H 5.018190 0.000000 13 C 3.510906 2.196206 0.000000 14 H 4.010403 2.596958 1.126125 0.000000 15 H 4.306232 2.452153 1.124193 1.802695 0.000000 16 O 5.183424 5.356873 5.388285 5.041784 6.473147 17 C 5.587344 4.656637 4.879588 4.345639 5.875057 18 O 6.466726 4.622060 5.361390 4.884085 6.256044 19 C 4.456905 5.754874 5.222400 4.835707 6.333757 20 O 4.426228 6.612083 5.958677 5.713706 7.076563 21 C 2.196377 3.510080 1.520977 2.171990 2.163447 22 H 2.454798 4.308017 2.164499 2.295308 2.732418 23 H 2.595034 4.004674 2.170563 3.012440 2.291522 16 17 18 19 20 16 O 0.000000 17 C 1.409286 0.000000 18 O 2.241631 1.216670 0.000000 19 C 1.409105 2.272751 3.403762 0.000000 20 O 2.241555 3.403878 4.446421 1.216750 0.000000 21 C 5.544245 5.382435 6.095285 5.058753 5.525036 22 H 5.672342 5.491815 6.343376 4.963689 5.424290 23 H 6.603751 6.471900 7.131126 6.122263 6.497693 21 22 23 21 C 0.000000 22 H 1.124048 0.000000 23 H 1.126608 1.803470 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): 1.1130644 0.4986387 0.4371921 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 430.3650124694 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\endots_irc.chk" B after Tr= 0.000488 0.000006 0.000188 Rot= 1.000000 -0.000033 0.000037 0.000018 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) = -0.943834731263E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.51D-04 Max=5.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.35D-05 Max=9.25D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.58D-06 Max=2.30D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.95D-07 Max=4.12D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.94D-08 Max=7.06D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.05D-08 Max=9.89D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.92D-09 Max=2.01D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091893 0.000021525 0.000016430 2 6 0.000137094 0.000005270 0.000001944 3 6 0.000137048 -0.000018822 -0.000067274 4 6 0.000020581 -0.000010265 -0.000049145 5 1 0.000014525 0.000007729 -0.000002388 6 1 0.000020336 -0.000023973 -0.000041266 7 6 -0.000088821 -0.000001292 -0.000020516 8 1 -0.000007936 -0.000000139 -0.000001901 9 6 -0.000092030 -0.000001248 -0.000023432 10 1 -0.000008486 -0.000000304 -0.000002266 11 1 0.000007096 -0.000017792 -0.000010060 12 1 0.000015885 0.000016925 0.000004946 13 6 0.000103243 0.000050153 -0.000090940 14 1 0.000070650 0.000053817 0.000120292 15 1 -0.000119096 0.000057963 -0.000002081 16 8 -0.000093917 0.000000510 -0.000013958 17 6 -0.000075970 -0.000000476 -0.000012648 18 8 -0.000093415 0.000000497 -0.000010857 19 6 -0.000081201 -0.000000456 -0.000017535 20 8 -0.000106187 -0.000000171 -0.000023033 21 6 0.000286026 0.000018455 0.000066728 22 1 0.000068586 -0.000090507 0.000216809 23 1 -0.000205900 -0.000067398 -0.000037850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286026 RMS 0.000073702 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000208 at pt 11 Maximum DWI gradient std dev = 0.384760579 at pt 261 Point Number: 80 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25830 NET REACTION COORDINATE UP TO THIS POINT = 20.70198 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001307 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.051505 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04288 -20.70198 2 -0.04284 -20.44368 3 -0.04280 -20.18500 4 -0.04275 -19.92620 5 -0.04270 -19.66741 6 -0.04265 -19.40867 7 -0.04261 -19.15005 8 -0.04256 -18.89153 9 -0.04252 -18.63304 10 -0.04247 -18.37451 11 -0.04243 -18.11588 12 -0.04238 -17.85718 13 -0.04234 -17.59843 14 -0.04229 -17.33966 15 -0.04224 -17.08087 16 -0.04218 -16.82207 17 -0.04212 -16.56327 18 -0.04206 -16.30447 19 -0.04200 -16.04567 20 -0.04193 -15.78687 21 -0.04186 -15.52806 22 -0.04178 -15.26925 23 -0.04170 -15.01044 24 -0.04161 -14.75163 25 -0.04152 -14.49282 26 -0.04142 -14.23400 27 -0.04131 -13.97519 28 -0.04120 -13.71637 29 -0.04107 -13.45755 30 -0.04095 -13.19873 31 -0.04081 -12.93991 32 -0.04066 -12.68109 33 -0.04050 -12.42227 34 -0.04034 -12.16344 35 -0.04016 -11.90462 36 -0.03997 -11.64580 37 -0.03977 -11.38697 38 -0.03956 -11.12815 39 -0.03933 -10.86933 40 -0.03910 -10.61050 41 -0.03885 -10.35168 42 -0.03858 -10.09286 43 -0.03831 -9.83404 44 -0.03801 -9.57521 45 -0.03771 -9.31639 46 -0.03739 -9.05757 47 -0.03705 -8.79875 48 -0.03670 -8.53993 49 -0.03633 -8.28112 50 -0.03594 -8.02230 51 -0.03554 -7.76349 52 -0.03512 -7.50467 53 -0.03468 -7.24586 54 -0.03422 -6.98705 55 -0.03374 -6.72824 56 -0.03324 -6.46944 57 -0.03271 -6.21063 58 -0.03216 -5.95183 59 -0.03158 -5.69303 60 -0.03096 -5.43423 61 -0.03032 -5.17543 62 -0.02963 -4.91664 63 -0.02890 -4.65784 64 -0.02811 -4.39904 65 -0.02727 -4.14025 66 -0.02636 -3.88146 67 -0.02537 -3.62266 68 -0.02428 -3.36387 69 -0.02309 -3.10507 70 -0.02177 -2.84627 71 -0.02030 -2.58747 72 -0.01866 -2.32868 73 -0.01684 -2.06989 74 -0.01482 -1.81112 75 -0.01259 -1.55236 76 -0.01017 -1.29363 77 -0.00760 -1.03492 78 -0.00500 -0.77622 79 -0.00258 -0.51750 80 -0.00074 -0.25880 81 0.00000 0.00000 82 -0.00088 0.25885 83 -0.00359 0.51762 84 -0.00797 0.77639 85 -0.01365 1.03517 86 -0.02031 1.29394 87 -0.02773 1.55272 88 -0.03572 1.81151 89 -0.04415 2.07030 90 -0.05289 2.32910 91 -0.06178 2.58790 92 -0.07060 2.84671 93 -0.07911 3.10551 94 -0.08699 3.36430 95 -0.09389 3.62305 96 -0.09944 3.88166 97 -0.10337 4.13973 98 -0.10566 4.39566 99 -0.10678 4.64799 100 -0.10738 4.90136 101 -0.10779 5.15821 102 -0.10811 5.41641 103 -0.10835 5.67512 104 -0.10852 5.93391 105 -0.10863 6.19264 106 -0.10867 6.45025 -------------------------------------------------------------------------- Total number of points: 105 Total number of gradient calculations: 106 Total number of Hessian calculations: 106 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.576345 -0.722786 1.723698 2 6 0 2.265792 -1.408400 0.797911 3 6 0 2.198979 1.408214 0.747443 4 6 0 1.492733 0.722694 1.660664 5 1 0 1.057124 -1.225197 2.553603 6 1 0 0.834328 1.225086 2.385309 7 6 0 -1.161061 -0.674244 -1.713891 8 1 0 -0.719020 -1.380544 -2.417032 9 6 0 -1.164041 0.674434 -1.715748 10 1 0 -0.725413 1.380853 -2.420915 11 1 0 2.154072 2.506558 0.690584 12 1 0 2.335998 -2.506443 0.828272 13 6 0 2.951087 -0.752947 -0.342300 14 1 0 2.363052 -0.983022 -1.274738 15 1 0 3.963639 -1.221434 -0.480388 16 8 0 -2.356570 0.000074 0.201160 17 6 0 -1.910759 -1.136376 -0.502984 18 8 0 -2.195680 -2.223155 -0.036063 19 6 0 -1.914848 1.136370 -0.505444 20 8 0 -2.202231 2.223259 -0.040080 21 6 0 3.120790 0.752881 -0.211716 22 1 0 2.995633 1.222837 -1.225107 23 1 0 4.173499 0.980359 0.118894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342567 0.000000 3 C 2.425264 2.817859 0.000000 4 C 1.449268 2.425598 1.342644 0.000000 5 H 1.100341 2.139369 3.391298 2.186636 0.000000 6 H 2.186898 3.391781 2.139723 1.100457 2.466140 7 C 4.394629 4.311781 4.656679 4.514608 4.841012 8 H 4.779852 4.386996 5.128917 5.093434 5.280723 9 C 4.614296 4.735022 4.232688 4.296619 5.173928 10 H 5.186637 5.204621 4.311764 4.691763 5.891924 11 H 3.439441 3.918022 1.100731 2.135555 4.312787 12 H 2.135484 1.100704 3.917888 3.439666 2.500776 13 C 2.481768 1.483013 2.534527 2.883779 3.492331 14 H 3.110827 2.118083 3.135944 3.504784 4.052196 15 H 3.287220 2.133469 3.396563 3.803829 4.201541 16 O 4.278840 4.868896 4.799407 4.179649 4.323030 17 C 4.158012 4.382911 4.992840 4.440864 4.261332 18 O 4.424482 4.611299 5.754455 5.016105 4.275866 19 C 4.540260 5.064814 4.308967 4.058912 4.875181 20 O 5.105657 5.818454 4.544792 4.335549 5.407627 21 C 2.882486 2.534069 1.482964 2.481388 3.977247 22 H 3.807266 3.398335 2.135410 3.291888 4.901973 23 H 3.495898 3.131546 2.115860 3.103216 4.528143 6 7 8 9 10 6 H 0.000000 7 C 4.938873 0.000000 8 H 5.680200 1.090261 0.000000 9 C 4.595146 1.348682 2.216478 0.000000 10 H 5.055378 2.216550 2.761407 1.090268 0.000000 11 H 2.501198 5.185470 5.746433 4.489653 4.386350 12 H 4.313199 4.695633 4.597040 5.370315 5.919504 13 C 3.979088 4.335576 4.262402 4.567062 4.731849 14 H 4.539679 3.564769 3.310895 3.921994 4.054657 15 H 4.897987 5.299387 5.069832 5.604778 5.703048 16 O 4.056229 2.356133 3.382692 2.356145 3.382677 17 C 4.631873 1.497300 2.267915 2.303782 3.379341 18 O 5.189832 2.506924 2.925668 3.504517 4.564874 19 C 3.990275 2.303662 3.379205 1.497308 2.267941 20 O 4.012424 3.504454 4.564780 2.506903 2.925580 21 C 3.492195 4.756833 4.915186 4.541811 4.479753 22 H 4.207892 4.595208 4.690088 4.224259 3.911663 23 H 4.043092 5.878294 5.995125 5.652331 5.532664 11 12 13 14 15 11 H 0.000000 12 H 5.018190 0.000000 13 C 3.510906 2.196206 0.000000 14 H 4.010403 2.596958 1.126125 0.000000 15 H 4.306232 2.452153 1.124193 1.802695 0.000000 16 O 5.183424 5.356873 5.388285 5.041784 6.473147 17 C 5.587344 4.656637 4.879588 4.345639 5.875057 18 O 6.466726 4.622060 5.361390 4.884085 6.256044 19 C 4.456905 5.754874 5.222400 4.835707 6.333757 20 O 4.426228 6.612083 5.958677 5.713706 7.076563 21 C 2.196377 3.510080 1.520977 2.171990 2.163447 22 H 2.454798 4.308017 2.164499 2.295308 2.732418 23 H 2.595034 4.004674 2.170563 3.012440 2.291522 16 17 18 19 20 16 O 0.000000 17 C 1.409286 0.000000 18 O 2.241631 1.216670 0.000000 19 C 1.409105 2.272751 3.403762 0.000000 20 O 2.241555 3.403878 4.446421 1.216750 0.000000 21 C 5.544245 5.382435 6.095285 5.058753 5.525036 22 H 5.672342 5.491815 6.343376 4.963689 5.424290 23 H 6.603751 6.471900 7.131126 6.122263 6.497693 21 22 23 21 C 0.000000 22 H 1.124048 0.000000 23 H 1.126608 1.803470 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): 1.1130644 0.4986387 0.4371921 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55765 -1.46064 -1.42638 -1.39090 -1.27770 Alpha occ. eigenvalues -- -1.16458 -1.16398 -0.98733 -0.88472 -0.84739 Alpha occ. eigenvalues -- -0.83794 -0.83632 -0.69102 -0.65225 -0.65054 Alpha occ. eigenvalues -- -0.64363 -0.62156 -0.60968 -0.57616 -0.57054 Alpha occ. eigenvalues -- -0.56575 -0.56056 -0.55608 -0.51883 -0.49735 Alpha occ. eigenvalues -- -0.47334 -0.46848 -0.44862 -0.43994 -0.43777 Alpha occ. eigenvalues -- -0.43679 -0.42581 -0.42345 -0.32837 Alpha virt. eigenvalues -- -0.05546 0.01019 0.03860 0.03893 0.04811 Alpha virt. eigenvalues -- 0.06674 0.07654 0.08502 0.12294 0.12900 Alpha virt. eigenvalues -- 0.13350 0.13639 0.13690 0.13935 0.15150 Alpha virt. eigenvalues -- 0.15583 0.15734 0.16637 0.16953 0.17298 Alpha virt. eigenvalues -- 0.18040 0.18621 0.18636 0.20796 0.20891 Alpha virt. eigenvalues -- 0.21141 0.21391 0.22019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137931 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.162410 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.162455 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140563 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865174 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864609 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.151461 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.810849 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.150664 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.810649 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.874231 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873968 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.127338 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.923489 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.910712 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.252072 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.684357 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.227383 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.684432 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.228166 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.130294 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.918470 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.908324 Mulliken charges: 1 1 C -0.137931 2 C -0.162410 3 C -0.162455 4 C -0.140563 5 H 0.134826 6 H 0.135391 7 C -0.151461 8 H 0.189151 9 C -0.150664 10 H 0.189351 11 H 0.125769 12 H 0.126032 13 C -0.127338 14 H 0.076511 15 H 0.089288 16 O -0.252072 17 C 0.315643 18 O -0.227383 19 C 0.315568 20 O -0.228166 21 C -0.130294 22 H 0.081530 23 H 0.091676 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003105 2 C -0.036377 3 C -0.036686 4 C -0.005171 7 C 0.037689 9 C 0.038687 13 C 0.038461 16 O -0.252072 17 C 0.315643 18 O -0.227383 19 C 0.315568 20 O -0.228166 21 C 0.042912 APT charges: 1 1 C -0.137931 2 C -0.162410 3 C -0.162455 4 C -0.140563 5 H 0.134826 6 H 0.135391 7 C -0.151461 8 H 0.189151 9 C -0.150664 10 H 0.189351 11 H 0.125769 12 H 0.126032 13 C -0.127338 14 H 0.076511 15 H 0.089288 16 O -0.252072 17 C 0.315643 18 O -0.227383 19 C 0.315568 20 O -0.228166 21 C -0.130294 22 H 0.081530 23 H 0.091676 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003105 2 C -0.036377 3 C -0.036686 4 C -0.005171 7 C 0.037689 9 C 0.038687 13 C 0.038461 16 O -0.252072 17 C 0.315643 18 O -0.227383 19 C 0.315568 20 O -0.228166 21 C 0.042912 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6997 Y= 0.0026 Z= -4.0033 Tot= 4.8285 N-N= 4.303650124694D+02 E-N=-7.636814216995D+02 KE=-4.637327052386D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 40.016 -0.575 113.475 -25.709 -0.421 58.683 This type of calculation cannot be archived. THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 4 minutes 59.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 25 18:48:07 2016.