Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 24764. 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 09-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-cor rect.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.6733 1.98947 0.16979 C -1.50759 1.07188 -0.90633 C 0.40907 1.30788 -0.05015 C -0.49635 1.8657 0.89518 H -2.48751 2.68175 0.29138 H -1.79119 1.36385 -1.92358 H 0.6656 1.81826 -0.9856 H -0.30765 2.03405 1.94228 C -1.39805 -0.39904 -0.75117 O -0.96112 -1.19238 -1.55502 O -1.94438 -0.79165 0.4487 C -1.77931 -2.19096 0.81214 H -0.7818 -2.30109 1.25453 H -2.57272 -2.34502 1.55004 H -1.8994 -2.83829 -0.06313 C 1.40371 0.29377 0.38228 O 1.39574 -0.43971 1.34337 O 2.43185 0.28642 -0.53466 C 3.48012 -0.70083 -0.34089 H 3.10562 -1.67123 -0.68265 H 4.28635 -0.3264 -0.98016 H 3.77625 -0.74454 0.71258 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.673301 1.989467 0.169788 2 6 0 -1.507591 1.071884 -0.906331 3 6 0 0.409066 1.307883 -0.050147 4 6 0 -0.496351 1.865703 0.895183 5 1 0 -2.487505 2.681754 0.291383 6 1 0 -1.791185 1.363853 -1.923582 7 1 0 0.665604 1.818263 -0.985597 8 1 0 -0.307652 2.034049 1.942283 9 6 0 -1.398053 -0.399039 -0.751172 10 8 0 -0.961123 -1.192384 -1.555015 11 8 0 -1.944379 -0.791650 0.448702 12 6 0 -1.779307 -2.190964 0.812142 13 1 0 -0.781800 -2.301092 1.254534 14 1 0 -2.572720 -2.345024 1.550044 15 1 0 -1.899398 -2.838288 -0.063134 16 6 0 1.403705 0.293767 0.382282 17 8 0 1.395738 -0.439713 1.343370 18 8 0 2.431852 0.286422 -0.534659 19 6 0 3.480120 -0.700828 -0.340893 20 1 0 3.105624 -1.671225 -0.682654 21 1 0 4.286353 -0.326400 -0.980159 22 1 0 3.776246 -0.744540 0.712578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423886 0.000000 3 C 2.202085 2.112421 0.000000 4 C 1.388066 2.213189 1.422882 0.000000 5 H 1.075628 2.233032 3.224017 2.234996 0.000000 6 H 2.188033 1.095660 2.890328 3.142274 2.669793 7 H 2.614326 2.299161 1.096069 2.211272 3.509757 8 H 2.238018 3.237316 2.238477 1.077203 2.810116 9 C 2.574663 1.483134 2.582769 2.941532 3.430031 10 O 3.688674 2.417918 3.223877 3.946059 4.554994 11 O 2.808182 2.345135 3.193054 3.059028 3.519129 12 C 4.230823 3.697723 4.215975 4.255516 4.951375 13 H 4.514459 4.071004 4.018091 4.191992 5.354049 14 H 4.637011 4.340914 4.979497 4.740293 5.182662 15 H 4.838656 4.019196 4.745515 5.001444 5.562591 16 C 3.519733 3.277443 1.484834 2.518782 4.566427 17 O 4.086222 3.971826 2.443257 3.015927 5.092132 18 O 4.499877 4.034142 2.317282 3.621181 5.533537 19 C 5.835772 5.323485 3.681145 4.891553 6.888700 20 H 6.079922 5.371818 4.067748 5.289012 7.154038 21 H 6.496391 5.960741 4.309195 5.585381 7.520037 22 H 6.121028 5.817147 4.016477 5.010169 7.152026 6 7 8 9 10 6 H 0.000000 7 H 2.668729 0.000000 8 H 4.194633 3.092939 0.000000 9 C 2.153343 3.038102 3.789933 0.000000 10 O 2.712783 3.469074 4.802914 1.210978 0.000000 11 O 3.208955 3.959908 3.590854 1.375614 2.267656 12 C 4.485649 5.028256 4.614512 2.408381 2.696297 13 H 4.954907 4.907367 4.414891 2.832036 3.025716 14 H 5.141269 5.852280 4.945772 3.234547 3.683370 15 H 4.596843 5.395706 5.504091 2.583540 2.411445 16 C 4.082819 2.177148 2.896710 3.100733 3.399143 17 O 4.907372 3.325002 3.062635 3.491995 3.810767 18 O 4.574277 2.381074 4.085869 3.896782 3.839306 19 C 5.878305 3.831835 5.199967 4.904689 4.630374 20 H 5.893245 4.268723 5.680652 4.680412 4.186733 21 H 6.378360 4.208258 5.934414 5.689480 5.349429 22 H 6.510833 4.373540 5.090280 5.388442 5.271168 11 12 13 14 15 11 O 0.000000 12 C 1.455135 0.000000 13 H 2.068664 1.096749 0.000000 14 H 2.005178 1.094412 1.815668 0.000000 15 H 2.110148 1.095243 1.809379 1.816319 0.000000 16 C 3.520257 4.060817 3.502934 4.913130 4.573691 17 O 3.475726 3.664696 2.866059 4.406993 4.311535 18 O 4.613094 5.068054 4.497110 6.026295 5.361518 19 C 5.482417 5.586731 4.823919 6.551022 5.795265 20 H 5.249395 5.134890 4.388792 6.138610 5.176494 21 H 6.409378 6.594026 5.880428 7.584435 6.738993 22 H 5.726901 5.741622 4.846891 6.600929 6.099053 16 17 18 19 20 16 C 0.000000 17 O 1.209027 0.000000 18 O 1.377651 2.264464 0.000000 19 C 2.413234 2.692503 1.452953 0.000000 20 H 2.809237 2.923201 2.075633 1.094860 0.000000 21 H 3.248155 3.710429 2.003296 1.094929 1.814162 22 H 2.610771 2.481459 2.103777 1.095172 1.804204 21 22 21 H 0.000000 22 H 1.816703 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2838436 0.7343000 0.6108510 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.8336743922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150584718085 A.U. after 17 cycles NFock= 16 Conv=0.77D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=2.45D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.49D-04 Max=6.09D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.49D-04 Max=2.31D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.57D-05 Max=5.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.99D-06 Max=7.80D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.36D-06 Max=1.33D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 57 RMS=2.87D-07 Max=4.93D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 31 RMS=6.63D-08 Max=7.97D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=9.72D-08 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.88D-09 Max=1.51D-08 NDo= 69 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 -- -1.18423 -1.17956 -1.13066 -1.12291 -1.11286 Alpha occ. eigenvalues -- -0.99157 -0.96272 -0.90415 -0.87440 -0.79649 Alpha occ. eigenvalues -- -0.75817 -0.70558 -0.66478 -0.64270 -0.63545 Alpha occ. eigenvalues -- -0.61610 -0.60976 -0.60112 -0.58028 -0.55331 Alpha occ. eigenvalues -- -0.53451 -0.52678 -0.52484 -0.51034 -0.50775 Alpha occ. eigenvalues -- -0.48060 -0.47695 -0.42412 -0.41774 -0.41268 Alpha occ. eigenvalues -- -0.40874 -0.38529 -0.37914 Alpha virt. eigenvalues -- -0.05385 -0.00356 0.03171 0.03832 0.04516 Alpha virt. eigenvalues -- 0.05070 0.10542 0.10890 0.12432 0.12931 Alpha virt. eigenvalues -- 0.13172 0.14280 0.15947 0.16828 0.17533 Alpha virt. eigenvalues -- 0.18559 0.18735 0.19211 0.19379 0.19808 Alpha virt. eigenvalues -- 0.19881 0.19914 0.20419 0.20811 0.21371 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.127471 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.198220 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.246059 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.075597 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.830346 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.822522 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.801181 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.826584 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.387267 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.515941 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.417566 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.181856 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.842206 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844584 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.844891 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.390794 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.501323 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.426814 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 19 C 4.177967 0.000000 0.000000 0.000000 20 H 0.000000 0.849922 0.000000 0.000000 21 H 0.000000 0.000000 0.843342 0.000000 22 H 0.000000 0.000000 0.000000 0.847546 Mulliken charges: 1 1 C -0.127471 2 C -0.198220 3 C -0.246059 4 C -0.075597 5 H 0.169654 6 H 0.177478 7 H 0.198819 8 H 0.173416 9 C 0.612733 10 O -0.515941 11 O -0.417566 12 C -0.181856 13 H 0.157794 14 H 0.155416 15 H 0.155109 16 C 0.609206 17 O -0.501323 18 O -0.426814 19 C -0.177967 20 H 0.150078 21 H 0.156658 22 H 0.152454 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042182 2 C -0.020742 3 C -0.047240 4 C 0.097819 9 C 0.612733 10 O -0.515941 11 O -0.417566 12 C 0.286463 16 C 0.609206 17 O -0.501323 18 O -0.426814 19 C 0.281223 APT charges: 1 1 C -0.127471 2 C -0.198220 3 C -0.246059 4 C -0.075597 5 H 0.169654 6 H 0.177478 7 H 0.198819 8 H 0.173416 9 C 0.612733 10 O -0.515941 11 O -0.417566 12 C -0.181856 13 H 0.157794 14 H 0.155416 15 H 0.155109 16 C 0.609206 17 O -0.501323 18 O -0.426814 19 C -0.177967 20 H 0.150078 21 H 0.156658 22 H 0.152454 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.042182 2 C -0.020742 3 C -0.047240 4 C 0.097819 9 C 0.612733 10 O -0.515941 11 O -0.417566 12 C 0.286463 16 C 0.609206 17 O -0.501323 18 O -0.426814 19 C 0.281223 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1270 Y= 1.7924 Z= 0.3165 Tot= 1.8246 N-N= 4.288336743922D+02 E-N=-7.731043171119D+02 KE=-3.963160573379D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.714 -11.969 54.095 -4.398 1.833 74.016 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 -0.000011367 0.000001443 -0.000007365 2 6 0.000001646 -0.000001738 0.000001160 3 6 -0.000000820 -0.000000255 -0.000000356 4 6 0.000011211 -0.000000234 0.000007269 5 1 -0.000000590 -0.000000184 -0.000000211 6 1 -0.000000549 0.000000446 -0.000000217 7 1 -0.000000284 -0.000000572 0.000000033 8 1 0.000000636 -0.000000224 -0.000000074 9 6 -0.000000322 0.000002010 0.000000177 10 8 0.000000188 -0.000000733 -0.000000988 11 8 -0.000000953 0.000000151 -0.000000155 12 6 0.000000824 -0.000000192 0.000000037 13 1 -0.000000073 0.000000052 -0.000000173 14 1 0.000000011 0.000000177 0.000000156 15 1 -0.000000191 -0.000000130 0.000000000 16 6 0.000001086 -0.000000044 0.000001110 17 8 -0.000000073 -0.000000091 -0.000000484 18 8 -0.000000397 0.000000349 0.000000003 19 6 0.000000151 -0.000000162 -0.000000169 20 1 0.000000004 -0.000000074 -0.000000008 21 1 -0.000000111 0.000000043 0.000000128 22 1 -0.000000025 -0.000000040 0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011367 RMS 0.000002414 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 0.1772 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.661312 1.975615 0.169583 2 6 0 -1.512754 1.059010 -0.901282 3 6 0 0.428318 1.297578 -0.035365 4 6 0 -0.481059 1.846994 0.900416 5 1 0 -2.464512 2.682363 0.289021 6 1 0 -1.810555 1.344842 -1.916130 7 1 0 0.663677 1.787142 -0.987857 8 1 0 -0.303265 2.005388 1.951704 9 6 0 -1.385129 -0.411160 -0.745191 10 8 0 -0.949042 -1.205377 -1.548389 11 8 0 -1.932285 -0.804906 0.455037 12 6 0 -1.767479 -2.204302 0.818450 13 1 0 -0.770019 -2.314726 1.260869 14 1 0 -2.560994 -2.358257 1.556247 15 1 0 -1.887636 -2.851529 -0.056870 16 6 0 1.419207 0.282048 0.391485 17 8 0 1.407947 -0.454268 1.350410 18 8 0 2.444315 0.272489 -0.528142 19 6 0 3.492113 -0.714885 -0.334660 20 1 0 3.117454 -1.685257 -0.676313 21 1 0 4.298478 -0.340681 -0.973882 22 1 0 3.788296 -0.758730 0.718823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417387 0.000000 3 C 2.206421 2.138805 0.000000 4 C 1.394151 2.220682 1.415807 0.000000 5 H 1.076516 2.226643 3.223557 2.237349 0.000000 6 H 2.184112 1.095583 2.924391 3.154781 2.660698 7 H 2.603990 2.296633 1.096498 2.208976 3.495340 8 H 2.240790 3.240066 2.232633 1.077918 2.809591 9 C 2.570950 1.483931 2.590797 2.936770 3.435774 10 O 3.684762 2.421564 3.232823 3.941145 4.559304 11 O 2.808240 2.343030 3.198965 3.055649 3.531554 12 C 4.231313 3.697508 4.220626 4.251422 4.964438 13 H 4.515788 4.075371 4.020569 4.187283 5.365323 14 H 4.638396 4.337738 4.983407 4.737128 5.198368 15 H 4.837750 4.018195 4.751757 4.997097 5.574621 16 C 3.522359 3.297167 1.481676 2.513778 4.566759 17 O 4.088892 3.986304 2.439059 3.011087 5.095188 18 O 4.499293 4.051697 2.314710 3.616304 5.529180 19 C 5.835310 5.340080 3.677829 4.886178 6.885612 20 H 6.078991 5.387062 4.066887 5.283196 7.153063 21 H 6.495525 5.977862 4.306141 5.580581 7.514769 22 H 6.121809 5.833529 4.010818 5.005014 7.150067 6 7 8 9 10 6 H 0.000000 7 H 2.679392 0.000000 8 H 4.203378 3.102197 0.000000 9 C 2.153051 3.014801 3.779335 0.000000 10 O 2.716811 3.445320 4.793401 1.210819 0.000000 11 O 3.202916 3.942039 3.576517 1.376576 2.267346 12 C 4.480648 5.010478 4.598878 2.409672 2.696222 13 H 4.956660 4.892604 4.399829 2.833055 3.025662 14 H 5.131619 5.835692 4.929009 3.235810 3.683244 15 H 4.590460 5.375240 5.489467 2.584899 2.411515 16 C 4.109256 2.176860 2.893284 3.104331 3.403549 17 O 4.926037 3.323455 3.056093 3.492087 3.810853 18 O 4.602214 2.382475 4.086780 3.896040 3.839254 19 C 5.904389 3.832344 5.199253 4.903904 4.630073 20 H 5.916411 4.263289 5.677028 4.679884 4.186549 21 H 6.406958 4.211841 5.936255 5.688643 5.349227 22 H 6.535681 4.376925 5.089323 5.387808 5.270874 11 12 13 14 15 11 O 0.000000 12 C 1.455177 0.000000 13 H 2.068764 1.096747 0.000000 14 H 2.005203 1.094401 1.815691 0.000000 15 H 2.110144 1.095228 1.809326 1.816281 0.000000 16 C 3.523919 4.064382 3.505963 4.916288 4.577722 17 O 3.475886 3.664550 2.865808 4.406817 4.311399 18 O 4.613247 5.068236 4.497353 6.026494 5.361660 19 C 5.482318 5.586710 4.823999 6.551054 5.795180 20 H 5.249269 5.134811 4.388775 6.138569 5.176372 21 H 6.409347 6.594040 5.880530 7.584493 6.738938 22 H 5.726846 5.741623 4.846976 6.601004 6.098993 16 17 18 19 20 16 C 0.000000 17 O 1.209060 0.000000 18 O 1.377190 2.265214 0.000000 19 C 2.412074 2.692792 1.452661 0.000000 20 H 2.809719 2.923244 2.075533 1.094859 0.000000 21 H 3.246878 3.710850 2.003143 1.094924 1.814180 22 H 2.608247 2.481464 2.103478 1.095205 1.804130 21 22 21 H 0.000000 22 H 1.816673 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2844630 0.7333640 0.6103853 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.7759014802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.021623 -0.026048 0.012127 Rot= 1.000000 0.000038 -0.000032 -0.000006 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150865200526 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.38D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=2.73D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.55D-04 Max=6.64D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.52D-04 Max=2.19D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.53D-05 Max=5.05D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.92D-06 Max=7.26D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.21D-06 Max=1.24D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 57 RMS=2.72D-07 Max=4.22D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 33 RMS=6.52D-08 Max=9.23D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=1.11D-08 Max=1.23D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.02D-09 Max=2.04D-08 NDo= 69 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 -0.000058068 -0.000048881 -0.002865438 2 6 -0.006687775 0.000314122 -0.000485862 3 6 0.002998867 0.001471164 0.003112156 4 6 0.001607091 -0.002041101 -0.000368740 5 1 0.000454495 0.000427132 -0.000313545 6 1 -0.001053595 -0.000208880 0.000115942 7 1 -0.000473170 -0.000703138 -0.000078643 8 1 -0.000259386 -0.000511816 0.000036304 9 6 0.000430942 0.000619419 -0.000281717 10 8 0.000234323 0.000373488 0.000088279 11 8 0.000247864 0.000226816 -0.000103570 12 6 0.000070656 0.000126659 -0.000079761 13 1 0.000004474 0.000000658 -0.000005454 14 1 0.000002140 0.000014624 -0.000009819 15 1 0.000003233 0.000013613 -0.000008015 16 6 0.001578827 0.000774421 0.001092924 17 8 0.000295471 -0.000478242 0.000275839 18 8 0.000432478 -0.000148284 0.000007760 19 6 0.000135273 -0.000168859 -0.000106557 20 1 0.000006214 -0.000013082 -0.000005616 21 1 0.000015451 -0.000021115 -0.000007659 22 1 0.000014193 -0.000018717 -0.000008809 ------------------------------------------------------------------- Cartesian Forces: Max 0.006687775 RMS 0.001165575 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 = 0.000000674 at pt 1 Maximum DWI gradient std dev = 0.020316032 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17722 NET REACTION COORDINATE UP TO THIS POINT = 0.17722 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.661115 1.975449 0.162639 2 6 0 -1.529429 1.059695 -0.902450 3 6 0 0.435772 1.301013 -0.027214 4 6 0 -0.477295 1.841928 0.899287 5 1 0 -2.452663 2.696636 0.279761 6 1 0 -1.842241 1.339094 -1.914389 7 1 0 0.650534 1.769143 -0.995349 8 1 0 -0.310694 1.990327 1.954406 9 6 0 -1.384065 -0.409667 -0.745848 10 8 0 -0.948595 -1.204696 -1.548257 11 8 0 -1.931825 -0.804491 0.454839 12 6 0 -1.767306 -2.203976 0.818247 13 1 0 -0.769889 -2.314685 1.260692 14 1 0 -2.560919 -2.357816 1.555950 15 1 0 -1.887537 -2.851122 -0.057101 16 6 0 1.423126 0.283990 0.394217 17 8 0 1.408502 -0.455167 1.350935 18 8 0 2.445134 0.272213 -0.528124 19 6 0 3.492455 -0.715309 -0.334929 20 1 0 3.117629 -1.685647 -0.676483 21 1 0 4.298945 -0.341320 -0.974116 22 1 0 3.788720 -0.759293 0.718557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410802 0.000000 3 C 2.210847 2.164783 0.000000 4 C 1.400682 2.228257 1.408789 0.000000 5 H 1.077207 2.220261 3.222585 2.239736 0.000000 6 H 2.179862 1.095415 2.958415 3.167443 2.651383 7 H 2.593688 2.294380 1.096609 2.206114 3.480801 8 H 2.243722 3.242378 2.226923 1.078450 2.809153 9 C 2.567272 1.484816 2.598974 2.932299 3.441350 10 O 3.680785 2.425263 3.241700 3.936307 4.563361 11 O 2.808333 2.340801 3.204847 3.052331 3.543984 12 C 4.231866 3.697152 4.225317 4.247356 4.977517 13 H 4.517218 4.079526 4.023133 4.182542 5.376551 14 H 4.639843 4.334407 4.987343 4.733977 5.214198 15 H 4.836874 4.017132 4.758034 4.992813 5.586633 16 C 3.525224 3.316721 1.478786 2.508758 4.566804 17 O 4.091759 4.000498 2.435091 3.006137 5.098026 18 O 4.498827 4.069078 2.312331 3.611384 5.524393 19 C 5.834985 5.356495 3.674718 4.880744 6.882125 20 H 6.078170 5.402139 4.066207 5.277339 7.151710 21 H 6.494763 5.994824 4.303253 5.575722 7.509034 22 H 6.122791 5.849709 4.005408 4.999790 7.147787 6 7 8 9 10 6 H 0.000000 7 H 2.691375 0.000000 8 H 4.211569 3.110295 0.000000 9 C 2.152574 2.991496 3.768748 0.000000 10 O 2.720941 3.421496 4.783695 1.210606 0.000000 11 O 3.196283 3.923674 3.561991 1.377526 2.267002 12 C 4.475070 4.992068 4.583094 2.410977 2.696143 13 H 4.957941 4.876984 4.384658 2.834169 3.025592 14 H 5.121219 5.818448 4.912089 3.237057 3.683119 15 H 4.583610 5.354340 5.474690 2.586226 2.411613 16 C 4.135882 2.175654 2.889967 3.108251 3.407998 17 O 4.944597 3.320710 3.049631 3.492420 3.810907 18 O 4.630501 2.383209 4.087720 3.895526 3.839183 19 C 5.930788 3.832124 5.198602 4.903338 4.629751 20 H 5.939846 4.257206 5.673426 4.679550 4.186345 21 H 6.435997 4.214903 5.938147 5.688003 5.348994 22 H 6.560743 4.379347 5.088509 5.387432 5.270578 11 12 13 14 15 11 O 0.000000 12 C 1.455228 0.000000 13 H 2.068860 1.096747 0.000000 14 H 2.005248 1.094392 1.815715 0.000000 15 H 2.110152 1.095211 1.809276 1.816240 0.000000 16 C 3.527629 4.068001 3.509018 4.919489 4.581823 17 O 3.476032 3.664402 2.865544 4.406631 4.311269 18 O 4.613380 5.068419 4.497586 6.026688 5.361821 19 C 5.482199 5.586683 4.824064 6.551075 5.795102 20 H 5.249125 5.134732 4.388751 6.138523 5.176259 21 H 6.409286 6.594047 5.880614 7.584538 6.738886 22 H 5.726800 5.741644 4.847069 6.601092 6.098959 16 17 18 19 20 16 C 0.000000 17 O 1.209081 0.000000 18 O 1.376718 2.265955 0.000000 19 C 2.410887 2.693079 1.452380 0.000000 20 H 2.810197 2.923289 2.075446 1.094856 0.000000 21 H 3.245564 3.711265 2.002985 1.094922 1.814196 22 H 2.605700 2.481499 2.103199 1.095235 1.804060 21 22 21 H 0.000000 22 H 1.816638 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2851104 0.7324182 0.6099052 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.7205695432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000408 -0.000264 -0.000143 Rot= 1.000000 0.000037 -0.000032 -0.000006 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151681370746 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.42D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=2.82D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.59D-04 Max=6.79D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.53D-04 Max=2.08D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.48D-05 Max=4.78D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.92D-06 Max=6.19D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.16D-06 Max=1.09D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 58 RMS=2.45D-07 Max=3.10D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 33 RMS=6.12D-08 Max=1.11D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=1.20D-08 Max=1.44D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.11D-09 Max=1.93D-08 NDo= 69 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 0.000080910 -0.000038163 -0.005389711 2 6 -0.012862913 0.000481695 -0.000908874 3 6 0.005750141 0.002713614 0.006042302 4 6 0.002878614 -0.003888413 -0.000759665 5 1 0.000837816 0.000871796 -0.000607887 6 1 -0.002055391 -0.000397416 0.000186624 7 1 -0.000853871 -0.001245498 -0.000292885 8 1 -0.000497138 -0.000977387 0.000115033 9 6 0.000736692 0.001157777 -0.000550954 10 8 0.000477956 0.000729672 0.000149427 11 8 0.000491775 0.000435929 -0.000216150 12 6 0.000137286 0.000256148 -0.000159345 13 1 0.000008593 0.000002294 -0.000010921 14 1 0.000004688 0.000029038 -0.000019496 15 1 0.000006696 0.000026879 -0.000015256 16 6 0.003074599 0.001495838 0.002133933 17 8 0.000585162 -0.000928784 0.000538634 18 8 0.000856004 -0.000284581 0.000019522 19 6 0.000270945 -0.000335249 -0.000209544 20 1 0.000011535 -0.000025637 -0.000011398 21 1 0.000030896 -0.000042023 -0.000015734 22 1 0.000029006 -0.000037527 -0.000017655 ------------------------------------------------------------------- Cartesian Forces: Max 0.012862913 RMS 0.002231562 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 = 0.000001557 at pt 18 Maximum DWI gradient std dev = 0.011342687 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17716 NET REACTION COORDINATE UP TO THIS POINT = 0.35439 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.660907 1.975383 0.155643 2 6 0 -1.546124 1.060268 -0.903538 3 6 0 0.443178 1.304446 -0.019227 4 6 0 -0.473614 1.836872 0.898236 5 1 0 -2.440433 2.710899 0.270365 6 1 0 -1.874427 1.333096 -1.912178 7 1 0 0.637908 1.751112 -1.001930 8 1 0 -0.318287 1.975319 1.956919 9 6 0 -1.383178 -0.408194 -0.746581 10 8 0 -0.948114 -1.203975 -1.548118 11 8 0 -1.931339 -0.804065 0.454624 12 6 0 -1.767125 -2.203635 0.818035 13 1 0 -0.769755 -2.314638 1.260517 14 1 0 -2.560840 -2.357354 1.555641 15 1 0 -1.887429 -2.850704 -0.057337 16 6 0 1.427144 0.285939 0.397008 17 8 0 1.409085 -0.456080 1.351471 18 8 0 2.445986 0.271934 -0.528100 19 6 0 3.492819 -0.715754 -0.335205 20 1 0 3.117806 -1.686050 -0.676666 21 1 0 4.299432 -0.341986 -0.974366 22 1 0 3.789188 -0.759890 0.718277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404448 0.000000 3 C 2.215381 2.190651 0.000000 4 C 1.407229 2.236019 1.402043 0.000000 5 H 1.077871 2.214141 3.221364 2.241991 0.000000 6 H 2.175778 1.095250 2.992554 3.180329 2.642385 7 H 2.583568 2.292802 1.096875 2.203058 3.466426 8 H 2.246602 3.244551 2.221498 1.078936 2.808745 9 C 2.563704 1.485788 2.607251 2.927978 3.446840 10 O 3.676845 2.428970 3.250442 3.931482 4.567290 11 O 2.808532 2.338532 3.210714 3.048984 3.556417 12 C 4.232521 3.696717 4.230021 4.243265 4.990585 13 H 4.518758 4.083610 4.025757 4.177797 5.387726 14 H 4.641388 4.330976 4.991304 4.730775 5.230069 15 H 4.836092 4.015999 4.764289 4.988523 5.598628 16 C 3.528248 3.336364 1.476074 2.503897 4.566686 17 O 4.094736 4.014677 2.431304 3.001267 5.100719 18 O 4.498423 4.086485 2.310037 3.606595 5.519347 19 C 5.834727 5.372914 3.671697 4.875435 6.878383 20 H 6.077411 5.417193 4.065578 5.271583 7.150108 21 H 6.494056 6.011810 4.300433 5.570999 7.503016 22 H 6.123872 5.865903 4.000147 4.994701 7.145291 6 7 8 9 10 6 H 0.000000 7 H 2.704647 0.000000 8 H 4.219471 3.117589 0.000000 9 C 2.152216 2.968601 3.758196 0.000000 10 O 2.725312 3.397988 4.773874 1.210376 0.000000 11 O 3.189428 3.905318 3.547365 1.378437 2.266635 12 C 4.469234 4.973578 4.567258 2.412271 2.696068 13 H 4.959059 4.861122 4.369500 2.835359 3.025528 14 H 5.110417 5.801090 4.895112 3.238262 3.683000 15 H 4.576548 5.333506 5.459847 2.587505 2.411733 16 C 4.162841 2.174086 2.886842 3.112479 3.412507 17 O 4.963265 3.317364 3.043367 3.492971 3.810951 18 O 4.659152 2.383616 4.088770 3.895229 3.839095 19 C 5.957513 3.831510 5.198099 4.902976 4.629406 20 H 5.963566 4.250855 5.669932 4.679387 4.186111 21 H 6.465441 4.217651 5.940174 5.687559 5.348734 22 H 6.586078 4.381188 5.087922 5.387288 5.270274 11 12 13 14 15 11 O 0.000000 12 C 1.455277 0.000000 13 H 2.068954 1.096749 0.000000 14 H 2.005297 1.094384 1.815739 0.000000 15 H 2.110157 1.095193 1.809227 1.816198 0.000000 16 C 3.531407 4.071682 3.512124 4.922748 4.585995 17 O 3.476184 3.664261 2.865284 4.406453 4.311144 18 O 4.613512 5.068612 4.497832 6.026893 5.361993 19 C 5.482072 5.586659 4.824137 6.551102 5.795023 20 H 5.248960 5.134645 4.388728 6.138474 5.176134 21 H 6.409215 6.594054 5.880707 7.584588 6.738832 22 H 5.726770 5.741686 4.847188 6.601207 6.098939 16 17 18 19 20 16 C 0.000000 17 O 1.209098 0.000000 18 O 1.376249 2.266706 0.000000 19 C 2.409676 2.693372 1.452101 0.000000 20 H 2.810668 2.923336 2.075359 1.094853 0.000000 21 H 3.244225 3.711690 2.002827 1.094922 1.814214 22 H 2.603119 2.481558 2.102929 1.095266 1.803993 21 22 21 H 0.000000 22 H 1.816599 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2857551 0.7314483 0.6094037 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.6629658207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000404 -0.000267 -0.000133 Rot= 1.000000 0.000036 -0.000033 -0.000006 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.152973862533 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9961 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.45D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=2.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.62D-04 Max=6.77D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.53D-04 Max=1.99D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.44D-05 Max=4.46D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.98D-06 Max=5.63D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.22D-06 Max=1.18D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 58 RMS=2.46D-07 Max=2.57D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 29 RMS=6.54D-08 Max=1.17D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=1.20D-08 Max=1.56D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.98D-09 Max=1.59D-08 NDo= 69 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 0.000211519 0.000059144 -0.007619595 2 6 -0.018203064 0.000522699 -0.001191563 3 6 0.008060202 0.003765073 0.008417189 4 6 0.003892684 -0.005472133 -0.001035086 5 1 0.001189529 0.001254982 -0.000870472 6 1 -0.002959245 -0.000576683 0.000279771 7 1 -0.001134199 -0.001702389 -0.000414229 8 1 -0.000711779 -0.001371820 0.000171878 9 6 0.000824248 0.001609364 -0.000853354 10 8 0.000735385 0.001092308 0.000210860 11 8 0.000735112 0.000631525 -0.000332241 12 6 0.000205778 0.000381524 -0.000235323 13 1 0.000012657 0.000004330 -0.000015889 14 1 0.000007398 0.000043453 -0.000028443 15 1 0.000010208 0.000039152 -0.000021856 16 6 0.004459410 0.002122520 0.003090041 17 8 0.000876434 -0.001338624 0.000783491 18 8 0.001268657 -0.000406123 0.000039530 19 6 0.000411239 -0.000501296 -0.000306844 20 1 0.000016354 -0.000037618 -0.000017496 21 1 0.000045993 -0.000062532 -0.000023908 22 1 0.000045481 -0.000056856 -0.000026463 ------------------------------------------------------------------- Cartesian Forces: Max 0.018203064 RMS 0.003146653 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 = 0.000001954 at pt 14 Maximum DWI gradient std dev = 0.006654353 at pt 16 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 0.53156 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.660646 1.975453 0.148618 2 6 0 -1.562876 1.060690 -0.904553 3 6 0 0.450531 1.307844 -0.011444 4 6 0 -0.470094 1.831834 0.897257 5 1 0 -2.427809 2.725155 0.260830 6 1 0 -1.907247 1.326826 -1.909455 7 1 0 0.626013 1.733283 -1.007526 8 1 0 -0.326066 1.960402 1.959229 9 6 0 -1.382522 -0.406740 -0.747400 10 8 0 -0.947584 -1.203196 -1.547973 11 8 0 -1.930819 -0.803625 0.454389 12 6 0 -1.766929 -2.203275 0.817814 13 1 0 -0.769610 -2.314582 1.260338 14 1 0 -2.560752 -2.356862 1.555322 15 1 0 -1.887310 -2.850270 -0.057580 16 6 0 1.431292 0.287897 0.399883 17 8 0 1.409712 -0.457017 1.352027 18 8 0 2.446888 0.271651 -0.528066 19 6 0 3.493215 -0.716230 -0.335494 20 1 0 3.117986 -1.686470 -0.676867 21 1 0 4.299952 -0.342695 -0.974639 22 1 0 3.789715 -0.760538 0.717975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398399 0.000000 3 C 2.219998 2.216424 0.000000 4 C 1.413684 2.243960 1.395655 0.000000 5 H 1.078510 2.208319 3.219899 2.244039 0.000000 6 H 2.171909 1.095101 3.026866 3.193442 2.633713 7 H 2.573737 2.292208 1.097256 2.199854 3.452299 8 H 2.249365 3.246603 2.216414 1.079379 2.808333 9 C 2.560282 1.486801 2.615629 2.923806 3.452234 10 O 3.672967 2.432643 3.258983 3.926647 4.571081 11 O 2.808873 2.336189 3.216540 3.045570 3.568859 12 C 4.233307 3.696167 4.234708 4.239127 5.003640 13 H 4.520428 4.087602 4.028417 4.173045 5.398851 14 H 4.643056 4.327402 4.995263 4.727482 5.245978 15 H 4.835441 4.014751 4.770486 4.984206 5.610605 16 C 3.531439 3.356159 1.473558 2.499278 4.566424 17 O 4.097829 4.028879 2.427718 2.996552 5.103283 18 O 4.498075 4.103965 2.307820 3.602013 5.514047 19 C 5.834535 5.389371 3.668761 4.870330 6.874392 20 H 6.076712 5.432236 4.064974 5.265989 7.148255 21 H 6.493399 6.028859 4.297681 5.566498 7.496723 22 H 6.125051 5.882151 3.995048 4.989841 7.142594 6 7 8 9 10 6 H 0.000000 7 H 2.719575 0.000000 8 H 4.227087 3.124048 0.000000 9 C 2.151966 2.946452 3.747707 0.000000 10 O 2.729951 3.375085 4.763938 1.210136 0.000000 11 O 3.182316 3.887222 3.532651 1.379292 2.266245 12 C 4.463103 4.955252 4.551387 2.413545 2.696003 13 H 4.960005 4.845223 4.354385 2.836641 3.025470 14 H 5.099147 5.783853 4.878087 3.239403 3.682893 15 H 4.569241 5.313017 5.444958 2.588725 2.411889 16 C 4.190257 2.172191 2.883946 3.117103 3.417097 17 O 4.982125 3.313470 3.037357 3.493807 3.810987 18 O 4.688296 2.383660 4.089963 3.895216 3.838987 19 C 5.984682 3.830481 5.197790 4.902883 4.629031 20 H 5.987669 4.244287 5.666584 4.679450 4.185837 21 H 6.495421 4.220022 5.942380 5.687376 5.348439 22 H 6.611797 4.382409 5.087621 5.387443 5.269959 11 12 13 14 15 11 O 0.000000 12 C 1.455320 0.000000 13 H 2.069046 1.096750 0.000000 14 H 2.005346 1.094378 1.815762 0.000000 15 H 2.110156 1.095175 1.809177 1.816157 0.000000 16 C 3.535277 4.075441 3.515288 4.926075 4.590259 17 O 3.476354 3.664129 2.865030 4.406283 4.311033 18 O 4.613649 5.068817 4.498094 6.027110 5.362184 19 C 5.481943 5.586639 4.824219 6.551135 5.794947 20 H 5.248770 5.134544 4.388700 6.138417 5.175996 21 H 6.409140 6.594064 5.880809 7.584644 6.738779 22 H 5.726766 5.741755 4.847335 6.601351 6.098941 16 17 18 19 20 16 C 0.000000 17 O 1.209107 0.000000 18 O 1.375786 2.267474 0.000000 19 C 2.408438 2.693678 1.451824 0.000000 20 H 2.811129 2.923382 2.075271 1.094851 0.000000 21 H 3.242863 3.712132 2.002671 1.094924 1.814233 22 H 2.600492 2.481645 2.102670 1.095296 1.803928 21 22 21 H 0.000000 22 H 1.816556 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2863947 0.7304475 0.6088760 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.6020552073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000400 -0.000267 -0.000121 Rot= 1.000000 0.000035 -0.000033 -0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.154663553314 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9961 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.47D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=2.72D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.63D-04 Max=6.67D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.52D-04 Max=1.90D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.42D-05 Max=4.19D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.07D-06 Max=5.69D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.26D-06 Max=1.27D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 58 RMS=2.58D-07 Max=2.69D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 29 RMS=6.60D-08 Max=1.09D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=1.62D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.84D-09 Max=1.48D-08 NDo= 69 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 0.000388806 0.000265610 -0.009419054 2 6 -0.022579211 0.000421264 -0.001379335 3 6 0.009875024 0.004554967 0.010146336 4 6 0.004529371 -0.006729791 -0.001213375 5 1 0.001496835 0.001561804 -0.001087859 6 1 -0.003731861 -0.000739321 0.000390688 7 1 -0.001300620 -0.002039855 -0.000451000 8 1 -0.000897623 -0.001679093 0.000204383 9 6 0.000682477 0.001959762 -0.001164771 10 8 0.001004437 0.001462228 0.000267760 11 8 0.000970084 0.000802904 -0.000442727 12 6 0.000276680 0.000500978 -0.000305372 13 1 0.000016936 0.000006512 -0.000020212 14 1 0.000010506 0.000057427 -0.000036481 15 1 0.000013987 0.000050501 -0.000027771 16 6 0.005694728 0.002634004 0.003940869 17 8 0.001175488 -0.001703490 0.001014975 18 8 0.001670564 -0.000512179 0.000072664 19 6 0.000558201 -0.000665836 -0.000398161 20 1 0.000020404 -0.000048729 -0.000023929 21 1 0.000061080 -0.000082839 -0.000032297 22 1 0.000063708 -0.000076828 -0.000035334 ------------------------------------------------------------------- Cartesian Forces: Max 0.022579211 RMS 0.003882451 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 = 0.000002097 at pt 19 Maximum DWI gradient std dev = 0.004889443 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 0.70874 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.660289 1.975691 0.141589 2 6 0 -1.579717 1.060933 -0.905511 3 6 0 0.457825 1.311173 -0.003905 4 6 0 -0.466808 1.826822 0.896336 5 1 0 -2.414790 2.739385 0.251184 6 1 0 -1.940772 1.320269 -1.906179 7 1 0 0.615025 1.715883 -1.012110 8 1 0 -0.334053 1.945632 1.961318 9 6 0 -1.382143 -0.405306 -0.748308 10 8 0 -0.946994 -1.202343 -1.547822 11 8 0 -1.930262 -0.803172 0.454137 12 6 0 -1.766713 -2.202890 0.817581 13 1 0 -0.769451 -2.314516 1.260155 14 1 0 -2.560651 -2.356335 1.554991 15 1 0 -1.887177 -2.849813 -0.057830 16 6 0 1.435596 0.289864 0.402861 17 8 0 1.410400 -0.457986 1.352614 18 8 0 2.447856 0.271361 -0.528016 19 6 0 3.493653 -0.716746 -0.335799 20 1 0 3.118167 -1.686913 -0.677092 21 1 0 4.300515 -0.343461 -0.974939 22 1 0 3.790319 -0.761254 0.717647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392728 0.000000 3 C 2.224671 2.242118 0.000000 4 C 1.419931 2.252067 1.389703 0.000000 5 H 1.079125 2.202837 3.218195 2.245802 0.000000 6 H 2.168318 1.094967 3.061372 3.206752 2.625414 7 H 2.564289 2.292862 1.097716 2.196551 3.438494 8 H 2.251937 3.248551 2.211722 1.079781 2.807858 9 C 2.557035 1.487819 2.624103 2.919775 3.457517 10 O 3.669169 2.436251 3.267256 3.921776 4.574720 11 O 2.809386 2.333755 3.222299 3.042056 3.581294 12 C 4.234245 3.695478 4.239345 4.234919 5.016662 13 H 4.522241 4.091491 4.031088 4.168290 5.409906 14 H 4.644869 4.323658 4.999196 4.724067 5.261896 15 H 4.834949 4.013356 4.776583 4.979839 5.622544 16 C 3.534796 3.376166 1.471246 2.494974 4.566030 17 O 4.101036 4.043148 2.424348 2.992064 5.105723 18 O 4.497774 4.121562 2.305673 3.597709 5.508505 19 C 5.834402 5.405904 3.665905 4.865506 6.870159 20 H 6.076064 5.447288 4.064372 5.260614 7.146147 21 H 6.492788 6.046013 4.294996 5.562299 7.490169 22 H 6.126323 5.898499 3.990126 4.985298 7.139708 6 7 8 9 10 6 H 0.000000 7 H 2.736415 0.000000 8 H 4.234402 3.129666 0.000000 9 C 2.151823 2.925357 3.737309 0.000000 10 O 2.734883 3.353049 4.753894 1.209895 0.000000 11 O 3.174934 3.869626 3.517869 1.380075 2.265831 12 C 4.456660 4.937330 4.535514 2.414790 2.695953 13 H 4.960779 4.829501 4.339362 2.838027 3.025423 14 H 5.087373 5.766965 4.861045 3.240460 3.682802 15 H 4.561672 5.293132 5.430051 2.589872 2.412089 16 C 4.218206 2.170026 2.881322 3.122195 3.421780 17 O 5.001227 3.309116 3.031669 3.494988 3.811024 18 O 4.718008 2.383331 4.091331 3.895549 3.838857 19 C 6.012362 3.829045 5.197725 4.903116 4.628624 20 H 6.012210 4.237568 5.663428 4.679784 4.185513 21 H 6.526015 4.221980 5.944811 5.687511 5.348105 22 H 6.637966 4.383008 5.087671 5.387957 5.269634 11 12 13 14 15 11 O 0.000000 12 C 1.455353 0.000000 13 H 2.069132 1.096752 0.000000 14 H 2.005389 1.094375 1.815785 0.000000 15 H 2.110144 1.095155 1.809127 1.816117 0.000000 16 C 3.539259 4.079289 3.518519 4.929478 4.594630 17 O 3.476555 3.664014 2.864787 4.406124 4.310940 18 O 4.613801 5.069038 4.498375 6.027341 5.362398 19 C 5.481818 5.586624 4.824313 6.551178 5.794876 20 H 5.248553 5.134426 4.388665 6.138346 5.175838 21 H 6.409069 6.594078 5.880923 7.584708 6.738726 22 H 5.726799 5.741855 4.847518 6.601533 6.098967 16 17 18 19 20 16 C 0.000000 17 O 1.209109 0.000000 18 O 1.375335 2.268266 0.000000 19 C 2.407173 2.694001 1.451548 0.000000 20 H 2.811582 2.923429 2.075181 1.094849 0.000000 21 H 3.241481 3.712598 2.002521 1.094928 1.814255 22 H 2.597818 2.481767 2.102421 1.095326 1.803865 21 22 21 H 0.000000 22 H 1.816507 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2870271 0.7294096 0.6083182 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.5368614208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000394 -0.000265 -0.000110 Rot= 1.000000 0.000033 -0.000033 -0.000004 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.156662892046 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9960 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.09D-03 Max=2.63D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.63D-04 Max=6.53D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.51D-04 Max=1.82D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.41D-05 Max=4.28D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.13D-06 Max=5.73D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.29D-06 Max=1.40D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 57 RMS=2.60D-07 Max=2.71D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 28 RMS=6.32D-08 Max=9.40D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-08 Max=1.63D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.51D-09 Max=9.02D-09 NDo= 69 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 0.000631850 0.000568841 -0.010750132 2 6 -0.025960600 0.000194049 -0.001487057 3 6 0.011181025 0.005060086 0.011234237 4 6 0.004764776 -0.007649160 -0.001324983 5 1 0.001750101 0.001787718 -0.001254982 6 1 -0.004357977 -0.000879417 0.000512704 7 1 -0.001354428 -0.002243619 -0.000418806 8 1 -0.001051072 -0.001895062 0.000214034 9 6 0.000324908 0.002208846 -0.001467923 10 8 0.001279862 0.001838391 0.000316065 11 8 0.001188380 0.000944023 -0.000539187 12 6 0.000350488 0.000612190 -0.000367771 13 1 0.000021538 0.000008799 -0.000023940 14 1 0.000014116 0.000070530 -0.000043429 15 1 0.000018215 0.000060817 -0.000032979 16 6 0.006754600 0.003023582 0.004674543 17 8 0.001486434 -0.002020345 0.001235809 18 8 0.002061313 -0.000602678 0.000123346 19 6 0.000713004 -0.000828178 -0.000483669 20 1 0.000023575 -0.000058865 -0.000030680 21 1 0.000076247 -0.000103046 -0.000040945 22 1 0.000083644 -0.000097504 -0.000044254 ------------------------------------------------------------------- Cartesian Forces: Max 0.025960600 RMS 0.004434651 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 = 0.000002032 at pt 29 Maximum DWI gradient std dev = 0.003933787 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 0.88591 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.659802 1.976119 0.134577 2 6 0 -1.596670 1.060979 -0.906415 3 6 0 0.465047 1.314401 0.003360 4 6 0 -0.463819 1.821842 0.895456 5 1 0 -2.401390 2.753556 0.241453 6 1 0 -1.975031 1.313425 -1.902308 7 1 0 0.605099 1.699144 -1.015679 8 1 0 -0.342261 1.931066 1.963167 9 6 0 -1.382083 -0.403890 -0.749309 10 8 0 -0.946336 -1.201399 -1.547665 11 8 0 -1.929663 -0.802706 0.453870 12 6 0 -1.766472 -2.202478 0.817335 13 1 0 -0.769271 -2.314440 1.259964 14 1 0 -2.560531 -2.355768 1.554646 15 1 0 -1.887025 -2.849330 -0.058092 16 6 0 1.440069 0.291839 0.405959 17 8 0 1.411168 -0.458994 1.353243 18 8 0 2.448907 0.271061 -0.527942 19 6 0 3.494147 -0.717310 -0.336125 20 1 0 3.118351 -1.687383 -0.677345 21 1 0 4.301135 -0.344299 -0.975274 22 1 0 3.791015 -0.762053 0.717285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387491 0.000000 3 C 2.229366 2.267729 0.000000 4 C 1.425873 2.260310 1.384241 0.000000 5 H 1.079715 2.197724 3.216258 2.247219 0.000000 6 H 2.165048 1.094846 3.096054 3.220206 2.617531 7 H 2.555305 2.294991 1.098218 2.193189 3.425075 8 H 2.254259 3.250399 2.207456 1.080145 2.807277 9 C 2.553982 1.488816 2.632665 2.915877 3.462667 10 O 3.665459 2.439772 3.275199 3.916841 4.578187 11 O 2.810096 2.331219 3.227962 3.038412 3.593695 12 C 4.235352 3.694631 4.243898 4.230622 5.029616 13 H 4.524205 4.095270 4.033742 4.163531 5.420863 14 H 4.646843 4.319723 5.003074 4.720503 5.277783 15 H 4.834636 4.011792 4.782538 4.975400 5.634415 16 C 3.538311 3.396423 1.469144 2.491045 4.565514 17 O 4.104361 4.057520 2.421210 2.987868 5.108048 18 O 4.497516 4.139313 2.303593 3.593739 5.502739 19 C 5.834322 5.422542 3.663133 4.861026 6.865702 20 H 6.075460 5.462361 4.063753 5.255502 7.143785 21 H 6.492217 6.063304 4.292386 5.558469 7.483379 22 H 6.127687 5.914981 3.985400 4.981152 7.136652 6 7 8 9 10 6 H 0.000000 7 H 2.755351 0.000000 8 H 4.241381 3.134454 0.000000 9 C 2.151782 2.905615 3.727033 0.000000 10 O 2.740132 3.332132 4.743752 1.209656 0.000000 11 O 3.167276 3.852771 3.503046 1.380774 2.265399 12 C 4.449891 4.920056 4.519679 2.415998 2.695925 13 H 4.961373 4.814177 4.324482 2.839527 3.025392 14 H 5.075068 5.750660 4.844022 3.241416 3.682734 15 H 4.553834 5.274113 5.415160 2.590931 2.412343 16 C 4.246721 2.167657 2.879003 3.127814 3.426563 17 O 5.020600 3.304406 3.026368 3.496571 3.811070 18 O 4.748329 2.382632 4.092903 3.896287 3.838704 19 C 6.040589 3.827223 5.197948 4.903730 4.628181 20 H 6.037211 4.230776 5.660504 4.680431 4.185130 21 H 6.557262 4.223502 5.947507 5.688020 5.347728 22 H 6.664620 4.383003 5.088131 5.388889 5.269299 11 12 13 14 15 11 O 0.000000 12 C 1.455370 0.000000 13 H 2.069212 1.096752 0.000000 14 H 2.005419 1.094374 1.815807 0.000000 15 H 2.110117 1.095136 1.809075 1.816078 0.000000 16 C 3.543362 4.083228 3.521817 4.932960 4.599112 17 O 3.476803 3.663923 2.864558 4.405985 4.310875 18 O 4.613980 5.069279 4.498677 6.027593 5.362639 19 C 5.481706 5.586619 4.824423 6.551235 5.794810 20 H 5.248309 5.134286 4.388619 6.138259 5.175653 21 H 6.409012 6.594098 5.881051 7.584784 6.738673 22 H 5.726884 5.741994 4.847743 6.601760 6.099022 16 17 18 19 20 16 C 0.000000 17 O 1.209104 0.000000 18 O 1.374903 2.269084 0.000000 19 C 2.405890 2.694345 1.451274 0.000000 20 H 2.812027 2.923474 2.075085 1.094849 0.000000 21 H 3.240089 3.713093 2.002379 1.094933 1.814280 22 H 2.595103 2.481927 2.102182 1.095357 1.803803 21 22 21 H 0.000000 22 H 1.816452 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2876521 0.7283297 0.6077266 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.4665833743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000387 -0.000261 -0.000097 Rot= 1.000000 0.000031 -0.000033 -0.000004 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.158886119636 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 0.9960 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.09D-03 Max=2.60D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.62D-04 Max=6.36D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.49D-04 Max=1.73D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.39D-05 Max=4.38D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.14D-06 Max=5.69D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.30D-06 Max=1.42D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 57 RMS=2.56D-07 Max=2.61D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 26 RMS=5.85D-08 Max=7.71D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 2 RMS=1.04D-08 Max=1.59D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.59D-09 Max=1.23D-08 NDo= 69 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 0.000932634 0.000936796 -0.011641849 2 6 -0.028396178 -0.000121023 -0.001517860 3 6 0.012004282 0.005294579 0.011754802 4 6 0.004642438 -0.008254024 -0.001403878 5 1 0.001945189 0.001935782 -0.001372962 6 1 -0.004835095 -0.000993501 0.000640209 7 1 -0.001309655 -0.002316924 -0.000338816 8 1 -0.001171517 -0.002025369 0.000204199 9 6 -0.000214201 0.002364126 -0.001750906 10 8 0.001553387 0.002218876 0.000352824 11 8 0.001381434 0.001051948 -0.000614544 12 6 0.000427106 0.000712645 -0.000421329 13 1 0.000026599 0.000011271 -0.000027180 14 1 0.000018350 0.000082252 -0.000049151 15 1 0.000023049 0.000069943 -0.000037456 16 6 0.007623588 0.003295344 0.005285142 17 8 0.001811313 -0.002287341 0.001447480 18 8 0.002439454 -0.000677805 0.000195685 19 6 0.000875438 -0.000987604 -0.000563599 20 1 0.000025865 -0.000067981 -0.000037718 21 1 0.000091420 -0.000123136 -0.000049893 22 1 0.000105101 -0.000118856 -0.000053201 ------------------------------------------------------------------- Cartesian Forces: Max 0.028396178 RMS 0.004816854 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 = 0.000001865 at pt 67 Maximum DWI gradient std dev = 0.003309708 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 1.06309 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.659160 1.976747 0.127592 2 6 0 -1.613744 1.060820 -0.907260 3 6 0 0.472177 1.317499 0.010330 4 6 0 -0.461173 1.816898 0.894589 5 1 0 -2.387642 2.767626 0.231658 6 1 0 -2.010008 1.306304 -1.897795 7 1 0 0.596367 1.683286 -1.018260 8 1 0 -0.350697 1.916754 1.964754 9 6 0 -1.382385 -0.402496 -0.750406 10 8 0 -0.945600 -1.200345 -1.547505 11 8 0 -1.929024 -0.802228 0.453591 12 6 0 -1.766201 -2.202037 0.817076 13 1 0 -0.769066 -2.314350 1.259764 14 1 0 -2.560386 -2.355161 1.554288 15 1 0 -1.886845 -2.848818 -0.058366 16 6 0 1.444717 0.293819 0.409187 17 8 0 1.412033 -0.460046 1.353924 18 8 0 2.450056 0.270750 -0.527836 19 6 0 3.494707 -0.717931 -0.336476 20 1 0 3.118537 -1.687883 -0.677632 21 1 0 4.301821 -0.345224 -0.975652 22 1 0 3.791822 -0.762954 0.716884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382716 0.000000 3 C 2.234045 2.293234 0.000000 4 C 1.431436 2.268641 1.379295 0.000000 5 H 1.080280 2.192997 3.214097 2.248254 0.000000 6 H 2.162124 1.094736 3.130864 3.233729 2.610103 7 H 2.546861 2.298777 1.098736 2.189802 3.412096 8 H 2.256289 3.252134 2.203634 1.080477 2.806556 9 C 2.551134 1.489774 2.641307 2.912104 3.467660 10 O 3.661835 2.443194 3.282755 3.911808 4.581452 11 O 2.811015 2.328576 3.233495 3.034615 3.606029 12 C 4.236636 3.693618 4.248330 4.226221 5.042465 13 H 4.526323 4.098933 4.036347 4.158769 5.431692 14 H 4.648989 4.315585 5.006863 4.716776 5.293594 15 H 4.834511 4.010047 4.788309 4.970872 5.646181 16 C 3.541976 3.416943 1.467256 2.487529 4.564889 17 O 4.107808 4.072016 2.418314 2.984019 5.110273 18 O 4.497296 4.157240 2.301589 3.590142 5.496776 19 C 5.834295 5.439303 3.660456 4.856940 6.861043 20 H 6.074890 5.477461 4.063107 5.250685 7.141175 21 H 6.491687 6.080752 4.289870 5.555060 7.476386 22 H 6.129147 5.931622 3.980898 4.977468 7.133458 6 7 8 9 10 6 H 0.000000 7 H 2.776488 0.000000 8 H 4.247970 3.138441 0.000000 9 C 2.151839 2.887506 3.716908 0.000000 10 O 2.745716 3.312565 4.733517 1.209425 0.000000 11 O 3.159348 3.836890 3.488209 1.381379 2.264951 12 C 4.442794 4.903664 4.503916 2.417160 2.695925 13 H 4.961779 4.799468 4.309790 2.841149 3.025381 14 H 5.062224 5.735168 4.827056 3.242252 3.682697 15 H 4.545735 5.256206 5.400319 2.591889 2.412662 16 C 4.275794 2.165161 2.877016 3.134009 3.431439 17 O 5.040242 3.299461 3.021508 3.498613 3.811137 18 O 4.779261 2.381583 4.094698 3.897487 3.838531 19 C 6.069360 3.825055 5.198495 4.904779 4.627703 20 H 6.062667 4.223997 5.657844 4.681433 4.184683 21 H 6.589164 4.224578 5.950501 5.688956 5.347305 22 H 6.691757 4.382437 5.089055 5.390296 5.268959 11 12 13 14 15 11 O 0.000000 12 C 1.455368 0.000000 13 H 2.069283 1.096752 0.000000 14 H 2.005431 1.094376 1.815830 0.000000 15 H 2.110073 1.095116 1.809020 1.816042 0.000000 16 C 3.547593 4.087256 3.525175 4.936517 4.603702 17 O 3.477119 3.663865 2.864350 4.405874 4.310846 18 O 4.614198 5.069544 4.499000 6.027867 5.362911 19 C 5.481621 5.586627 4.824551 6.551310 5.794749 20 H 5.248040 5.134117 4.388555 6.138150 5.175433 21 H 6.408980 6.594127 5.881193 7.584875 6.738618 22 H 5.727037 5.742179 4.848015 6.602039 6.099106 16 17 18 19 20 16 C 0.000000 17 O 1.209095 0.000000 18 O 1.374500 2.269928 0.000000 19 C 2.404602 2.694714 1.451001 0.000000 20 H 2.812471 2.923518 2.074982 1.094851 0.000000 21 H 3.238703 3.713621 2.002248 1.094939 1.814308 22 H 2.592364 2.482130 2.101953 1.095387 1.803741 21 22 21 H 0.000000 22 H 1.816391 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2882714 0.7272037 0.6070985 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.3906348361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000378 -0.000254 -0.000085 Rot= 1.000000 0.000029 -0.000034 -0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.161256168606 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9959 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.09D-03 Max=2.55D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.60D-04 Max=6.19D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.46D-04 Max=1.65D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.35D-05 Max=4.40D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.10D-06 Max=6.04D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.30D-06 Max=1.36D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 57 RMS=2.49D-07 Max=2.45D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 28 RMS=5.31D-08 Max=6.66D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 2 RMS=9.74D-09 Max=1.52D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.48D-09 Max=1.18D-08 NDo= 69 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 0.001266234 0.001329802 -0.012161190 2 6 -0.029984652 -0.000478475 -0.001470617 3 6 0.012398650 0.005296930 0.011817727 4 6 0.004243845 -0.008588768 -0.001480833 5 1 0.002082504 0.002014117 -0.001447120 6 1 -0.005169817 -0.001080038 0.000768337 7 1 -0.001187848 -0.002275956 -0.000232219 8 1 -0.001260625 -0.002082044 0.000179011 9 6 -0.000888944 0.002437854 -0.002005932 10 8 0.001815155 0.002601254 0.000376115 11 8 0.001541304 0.001126066 -0.000663772 12 6 0.000506025 0.000799887 -0.000465298 13 1 0.000032231 0.000014061 -0.000030079 14 1 0.000023319 0.000092036 -0.000053540 15 1 0.000028608 0.000077711 -0.000041152 16 6 0.008295945 0.003459363 0.005771984 17 8 0.002150200 -0.002503120 0.001649866 18 8 0.002802418 -0.000737605 0.000293021 19 6 0.001043962 -0.001143291 -0.000638002 20 1 0.000027329 -0.000076067 -0.000045001 21 1 0.000106369 -0.000142951 -0.000059168 22 1 0.000127790 -0.000140767 -0.000062137 ------------------------------------------------------------------- Cartesian Forces: Max 0.029984652 RMS 0.005052736 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 = 0.000001637 at pt 67 Maximum DWI gradient std dev = 0.002890905 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 1.24026 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.658350 1.977579 0.120636 2 6 0 -1.630934 1.060459 -0.908028 3 6 0 0.479189 1.320444 0.016992 4 6 0 -0.458899 1.811996 0.893706 5 1 0 -2.373595 2.781545 0.221816 6 1 0 -2.045648 1.298931 -1.892594 7 1 0 0.588927 1.668510 -1.019903 8 1 0 -0.359361 1.902742 1.966062 9 6 0 -1.383086 -0.401126 -0.751602 10 8 0 -0.944781 -1.199163 -1.547342 11 8 0 -1.928346 -0.801742 0.453307 12 6 0 -1.765893 -2.201565 0.816803 13 1 0 -0.768827 -2.314243 1.259552 14 1 0 -2.560211 -2.354516 1.553917 15 1 0 -1.886631 -2.848275 -0.058653 16 6 0 1.449536 0.295798 0.412548 17 8 0 1.413017 -0.461144 1.354667 18 8 0 2.451316 0.270428 -0.527686 19 6 0 3.495344 -0.718619 -0.336856 20 1 0 3.118723 -1.688419 -0.677960 21 1 0 4.302583 -0.346250 -0.976081 22 1 0 3.792759 -0.763974 0.716436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378409 0.000000 3 C 2.238670 2.318594 0.000000 4 C 1.436571 2.276998 1.374868 0.000000 5 H 1.080821 2.188660 3.211721 2.248894 0.000000 6 H 2.159551 1.094635 3.165720 3.247226 2.603157 7 H 2.539017 2.304349 1.099247 2.186419 3.399596 8 H 2.258002 3.253726 2.200253 1.080782 2.805678 9 C 2.548491 1.490681 2.650021 2.908448 3.472470 10 O 3.658282 2.446512 3.289871 3.906645 4.584482 11 O 2.812151 2.325829 3.238869 3.030652 3.618257 12 C 4.238096 3.692433 4.252604 4.221708 5.055165 13 H 4.528589 4.102469 4.038867 4.154003 5.442356 14 H 4.651311 4.311240 5.010531 4.712877 5.309279 15 H 4.834576 4.008120 4.793855 4.966239 5.657798 16 C 3.545779 3.437721 1.465583 2.484450 4.564170 17 O 4.111386 4.086650 2.415670 2.980557 5.112417 18 O 4.497115 4.175354 2.299672 3.586940 5.490650 19 C 5.834324 5.456197 3.657892 4.853280 6.856217 20 H 6.074349 5.492587 4.062431 5.246181 7.138328 21 H 6.491201 6.098368 4.287471 5.552103 7.469232 22 H 6.130715 5.948435 3.976652 4.974298 7.130166 6 7 8 9 10 6 H 0.000000 7 H 2.799851 0.000000 8 H 4.254102 3.141672 0.000000 9 C 2.151986 2.871274 3.706956 0.000000 10 O 2.751650 3.294541 4.723192 1.209205 0.000000 11 O 3.151164 3.822193 3.473382 1.381885 2.264496 12 C 4.435377 4.888369 4.488259 2.418267 2.695963 13 H 4.961988 4.785576 4.295321 2.842899 3.025396 14 H 5.048850 5.720696 4.810182 3.242957 3.682698 15 H 4.537394 5.239632 5.385554 2.592735 2.413057 16 C 4.305376 2.162614 2.875375 3.140811 3.436398 17 O 5.060131 3.294409 3.017131 3.501166 3.811239 18 O 4.810767 2.380211 4.096722 3.899200 3.838343 19 C 6.098641 3.822590 5.199395 4.906312 4.627193 20 H 6.088540 4.217317 5.655471 4.682823 4.184168 21 H 6.621681 4.225213 5.953813 5.690364 5.346834 22 H 6.719346 4.381368 5.090484 5.392232 5.268621 11 12 13 14 15 11 O 0.000000 12 C 1.455344 0.000000 13 H 2.069342 1.096752 0.000000 14 H 2.005418 1.094382 1.815855 0.000000 15 H 2.110010 1.095096 1.808962 1.816010 0.000000 16 C 3.551949 4.091360 3.528578 4.940137 4.608388 17 O 3.477523 3.663855 2.864169 4.405802 4.310864 18 O 4.614471 5.069837 4.499341 6.028167 5.363216 19 C 5.481577 5.586651 4.824696 6.551406 5.794695 20 H 5.247749 5.133918 4.388468 6.138017 5.175170 21 H 6.408987 6.594167 5.881348 7.584983 6.738559 22 H 5.727277 5.742417 4.848337 6.602380 6.099225 16 17 18 19 20 16 C 0.000000 17 O 1.209084 0.000000 18 O 1.374135 2.270796 0.000000 19 C 2.403326 2.695112 1.450732 0.000000 20 H 2.812918 2.923561 2.074872 1.094855 0.000000 21 H 3.237344 3.714187 2.002134 1.094944 1.814337 22 H 2.589625 2.482381 2.101736 1.095416 1.803680 21 22 21 H 0.000000 22 H 1.816323 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2888889 0.7260291 0.6064318 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.3086558627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000367 -0.000246 -0.000074 Rot= 1.000000 0.000027 -0.000034 -0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.163708072573 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9959 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.08D-03 Max=2.50D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.57D-04 Max=6.00D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.44D-04 Max=1.56D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.30D-05 Max=4.36D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.01D-06 Max=6.33D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.28D-06 Max=1.32D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 58 RMS=2.40D-07 Max=2.26D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 28 RMS=4.95D-08 Max=6.19D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=9.09D-09 Max=1.42D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.27D-09 Max=6.27D-09 NDo= 69 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 0.001600695 0.001710505 -0.012388143 2 6 -0.030847799 -0.000835960 -0.001346171 3 6 0.012434260 0.005116365 0.011540493 4 6 0.003661945 -0.008705171 -0.001578459 5 1 0.002165738 0.002033525 -0.001484885 6 1 -0.005374405 -0.001138992 0.000892661 7 1 -0.001013045 -0.002144369 -0.000116938 8 1 -0.001321519 -0.002080183 0.000142581 9 6 -0.001649848 0.002444282 -0.002227813 10 8 0.002055046 0.002982980 0.000384923 11 8 0.001661440 0.001167446 -0.000684293 12 6 0.000586523 0.000871707 -0.000499255 13 1 0.000038516 0.000017314 -0.000032770 14 1 0.000029125 0.000099344 -0.000056507 15 1 0.000034963 0.000083945 -0.000044035 16 6 0.008774053 0.003528771 0.006137902 17 8 0.002501444 -0.002667022 0.001841972 18 8 0.003146816 -0.000781935 0.000417659 19 6 0.001215899 -0.001294184 -0.000706678 20 1 0.000028050 -0.000083122 -0.000052469 21 1 0.000120749 -0.000162204 -0.000068774 22 1 0.000151351 -0.000163042 -0.000071002 ------------------------------------------------------------------- Cartesian Forces: Max 0.030847799 RMS 0.005169360 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 = 0.000001376 at pt 45 Maximum DWI gradient std dev = 0.002606375 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 1.41744 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.657368 1.978607 0.113703 2 6 0 -1.648228 1.059907 -0.908700 3 6 0 0.486058 1.323214 0.023340 4 6 0 -0.457012 1.807137 0.892773 5 1 0 -2.359310 2.795260 0.211940 6 1 0 -2.081854 1.291341 -1.886669 7 1 0 0.582844 1.654978 -1.020683 8 1 0 -0.368248 1.889058 1.967070 9 6 0 -1.384217 -0.399784 -0.752898 10 8 0 -0.943878 -1.197837 -1.547181 11 8 0 -1.927635 -0.801251 0.453023 12 6 0 -1.765544 -2.201063 0.816517 13 1 0 -0.768547 -2.314114 1.259326 14 1 0 -2.559995 -2.353840 1.553536 15 1 0 -1.886376 -2.847703 -0.058954 16 6 0 1.454514 0.297770 0.416041 17 8 0 1.414138 -0.462287 1.355478 18 8 0 2.452701 0.270094 -0.527480 19 6 0 3.496070 -0.719381 -0.337267 20 1 0 3.118910 -1.688991 -0.678333 21 1 0 4.303429 -0.347389 -0.976570 22 1 0 3.793842 -0.765130 0.715935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374555 0.000000 3 C 2.243208 2.343759 0.000000 4 C 1.441252 2.285313 1.370939 0.000000 5 H 1.081339 2.184702 3.209144 2.249147 0.000000 6 H 2.157316 1.094540 3.200519 3.260592 2.596712 7 H 2.531821 2.311781 1.099737 2.183064 3.387606 8 H 2.259384 3.255133 2.197295 1.081066 2.804641 9 C 2.546046 1.491534 2.658796 2.904900 3.477071 10 O 3.654777 2.449729 3.296506 3.901318 4.587240 11 O 2.813501 2.322986 3.244055 3.026516 3.630338 12 C 4.239728 3.691079 4.256686 4.217077 5.067674 13 H 4.530994 4.105873 4.041269 4.149232 5.452820 14 H 4.653810 4.306692 5.014047 4.708808 5.324789 15 H 4.834824 4.006021 4.799142 4.961492 5.669222 16 C 3.549708 3.458727 1.464123 2.481812 4.563372 17 O 4.115108 4.101421 2.413283 2.977512 5.114509 18 O 4.496977 4.193656 2.297858 3.584139 5.484402 19 C 5.834418 5.473225 3.655462 4.850066 6.851263 20 H 6.073832 5.507732 4.061729 5.241994 7.135264 21 H 6.490767 6.116151 4.285214 5.549615 7.461963 22 H 6.132412 5.965428 3.972695 4.971679 7.126828 6 7 8 9 10 6 H 0.000000 7 H 2.825381 0.000000 8 H 4.259697 3.144208 0.000000 9 C 2.152217 2.857111 3.697190 0.000000 10 O 2.757943 3.278206 4.712773 1.208997 0.000000 11 O 3.142751 3.808855 3.458582 1.382289 2.264039 12 C 4.427659 4.874350 4.472729 2.419314 2.696047 13 H 4.961993 4.772671 4.281098 2.844777 3.025442 14 H 5.034975 5.707422 4.793428 3.243521 3.682747 15 H 4.528846 5.224568 5.370884 2.593459 2.413542 16 C 4.335384 2.160092 2.874083 3.148236 3.441419 17 O 5.080225 3.289377 3.013265 3.504275 3.811391 18 O 4.842781 2.378554 4.098974 3.901473 3.838146 19 C 6.128367 3.819885 5.200662 4.908370 4.626657 20 H 6.114769 4.210815 5.653395 4.684631 4.183584 21 H 6.654740 4.225420 5.957457 5.692284 5.346316 22 H 6.747328 4.379872 5.092451 5.394743 5.268295 11 12 13 14 15 11 O 0.000000 12 C 1.455293 0.000000 13 H 2.069388 1.096751 0.000000 14 H 2.005378 1.094390 1.815882 0.000000 15 H 2.109926 1.095077 1.808900 1.815981 0.000000 16 C 3.556423 4.095524 3.532006 4.943805 4.613151 17 O 3.478041 3.663905 2.864022 4.405784 4.310942 18 O 4.614815 5.070162 4.499694 6.028498 5.363559 19 C 5.481591 5.586697 4.824856 6.551528 5.794647 20 H 5.247444 5.133682 4.388351 6.137853 5.174856 21 H 6.409048 6.594218 5.881512 7.585109 6.738492 22 H 5.727629 5.742717 4.848713 6.602790 6.099380 16 17 18 19 20 16 C 0.000000 17 O 1.209073 0.000000 18 O 1.373819 2.271680 0.000000 19 C 2.402087 2.695538 1.450468 0.000000 20 H 2.813377 2.923601 2.074754 1.094861 0.000000 21 H 3.236034 3.714789 2.002039 1.094950 1.814367 22 H 2.586919 2.482685 2.101531 1.095444 1.803618 21 22 21 H 0.000000 22 H 1.816250 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2895098 0.7248039 0.6057250 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.2204943273 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000355 -0.000236 -0.000062 Rot= 1.000000 0.000025 -0.000035 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166189675367 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9958 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.08D-03 Max=2.44D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.55D-04 Max=5.82D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.41D-04 Max=1.50D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.24D-05 Max=4.29D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.90D-06 Max=6.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.26D-06 Max=1.27D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 57 RMS=2.31D-07 Max=2.07D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 29 RMS=4.62D-08 Max=5.74D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=8.45D-09 Max=1.30D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.19D-09 Max=5.88D-09 NDo= 69 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 0.001905145 0.002049716 -0.012398391 2 6 -0.031111372 -0.001161244 -0.001150957 3 6 0.012187081 0.004803472 0.011030111 4 6 0.002982836 -0.008653427 -0.001709717 5 1 0.002200607 0.002005673 -0.001494112 6 1 -0.005464184 -0.001171474 0.001009132 7 1 -0.000808081 -0.001948488 -0.000006244 8 1 -0.001358036 -0.002035256 0.000098588 9 6 -0.002449537 0.002398430 -0.002413077 10 8 0.002263569 0.003361583 0.000379056 11 8 0.001737034 0.001178128 -0.000675848 12 6 0.000667833 0.000926329 -0.000523027 13 1 0.000045484 0.000021145 -0.000035357 14 1 0.000035849 0.000103694 -0.000057996 15 1 0.000042128 0.000088513 -0.000046086 16 6 0.009067466 0.003517015 0.006388621 17 8 0.002861962 -0.002779173 0.002022363 18 8 0.003468883 -0.000810558 0.000570540 19 6 0.001387702 -0.001438994 -0.000769169 20 1 0.000028109 -0.000089152 -0.000060048 21 1 0.000134145 -0.000180513 -0.000078673 22 1 0.000175376 -0.000185418 -0.000079708 ------------------------------------------------------------------- Cartesian Forces: Max 0.031111372 RMS 0.005192744 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 = 0.000001122 at pt 45 Maximum DWI gradient std dev = 0.002384127 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 1.59461 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.656226 1.979816 0.106784 2 6 0 -1.665603 1.059180 -0.909250 3 6 0 0.492758 1.325796 0.029377 4 6 0 -0.455510 1.802324 0.891755 5 1 0 -2.344859 2.808718 0.202033 6 1 0 -2.118501 1.283585 -1.879994 7 1 0 0.578144 1.642811 -1.020689 8 1 0 -0.377353 1.875718 1.967760 9 6 0 -1.385804 -0.398472 -0.754292 10 8 0 -0.942891 -1.196346 -1.547025 11 8 0 -1.926899 -0.800759 0.452747 12 6 0 -1.765147 -2.200534 0.816220 13 1 0 -0.768217 -2.313957 1.259081 14 1 0 -2.559731 -2.353143 1.553148 15 1 0 -1.886068 -2.847104 -0.059266 16 6 0 1.459630 0.299724 0.419660 17 8 0 1.415417 -0.463471 1.356366 18 8 0 2.454222 0.269750 -0.527204 19 6 0 3.496894 -0.720225 -0.337714 20 1 0 3.119096 -1.689603 -0.678760 21 1 0 4.304364 -0.348650 -0.977129 22 1 0 3.795092 -0.766440 0.715375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371125 0.000000 3 C 2.247635 2.368676 0.000000 4 C 1.445476 2.293513 1.367475 0.000000 5 H 1.081834 2.181106 3.206390 2.249040 0.000000 6 H 2.155394 1.094449 3.235143 3.273716 2.590773 7 H 2.525308 2.321087 1.100195 2.179754 3.376142 8 H 2.260439 3.256303 2.194729 1.081334 2.803455 9 C 2.543783 1.492330 2.667627 2.901451 3.481438 10 O 3.651292 2.452848 3.302625 3.895794 4.589690 11 O 2.815058 2.320061 3.249034 3.022210 3.642234 12 C 4.241520 3.689565 4.260547 4.212330 5.079950 13 H 4.533524 4.109138 4.043518 4.144452 5.463053 14 H 4.656482 4.301955 5.017386 4.704582 5.340083 15 H 4.835241 4.003764 4.804141 4.956623 5.680412 16 C 3.553753 3.479921 1.462869 2.479605 4.562515 17 O 4.118992 4.116329 2.411157 2.974905 5.116579 18 O 4.496894 4.212139 2.296162 3.581728 5.478077 19 C 5.834591 5.490384 3.653190 4.847304 6.846229 20 H 6.073337 5.522887 4.061003 5.238118 7.132005 21 H 6.490397 6.134093 4.283126 5.547596 7.454634 22 H 6.134262 5.982598 3.969063 4.969636 7.123501 6 7 8 9 10 6 H 0.000000 7 H 2.852953 0.000000 8 H 4.264672 3.146117 0.000000 9 C 2.152525 2.845153 3.687611 0.000000 10 O 2.764594 3.263647 4.702247 1.208801 0.000000 11 O 3.134147 3.797011 3.443818 1.382592 2.263592 12 C 4.419673 4.861744 4.457336 2.420297 2.696187 13 H 4.961790 4.760888 4.267128 2.846782 3.025524 14 H 5.020651 5.695485 4.776813 3.243936 3.682856 15 H 4.520140 5.211143 5.356314 2.594055 2.414128 16 C 4.365708 2.157662 2.873130 3.156284 3.446474 17 O 5.100471 3.284485 3.009922 3.507982 3.811614 18 O 4.875213 2.376656 4.101439 3.904342 3.837949 19 C 6.158453 3.817001 5.202300 4.910988 4.626102 20 H 6.141273 4.204561 5.651614 4.686880 4.182933 21 H 6.688240 4.225225 5.961431 5.694747 5.345752 22 H 6.775627 4.378032 5.094975 5.397870 5.267994 11 12 13 14 15 11 O 0.000000 12 C 1.455214 0.000000 13 H 2.069418 1.096750 0.000000 14 H 2.005307 1.094402 1.815912 0.000000 15 H 2.109823 1.095057 1.808833 1.815957 0.000000 16 C 3.561002 4.099724 3.535429 4.947501 4.617964 17 O 3.478702 3.664032 2.863916 4.405835 4.311093 18 O 4.615248 5.070520 4.500052 6.028861 5.363941 19 C 5.481683 5.586767 4.825029 6.551679 5.794604 20 H 5.247135 5.133405 4.388194 6.137653 5.174481 21 H 6.409180 6.594281 5.881678 7.585255 6.738412 22 H 5.728118 5.743088 4.849145 6.603277 6.099575 16 17 18 19 20 16 C 0.000000 17 O 1.209066 0.000000 18 O 1.373559 2.272568 0.000000 19 C 2.400908 2.695994 1.450214 0.000000 20 H 2.813854 2.923638 2.074630 1.094869 0.000000 21 H 3.234798 3.715427 2.001968 1.094955 1.814398 22 H 2.584286 2.483045 2.101338 1.095470 1.803555 21 22 21 H 0.000000 22 H 1.816171 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2901404 0.7235271 0.6049774 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.1261733631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000342 -0.000225 -0.000052 Rot= 1.000000 0.000022 -0.000035 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.168660680676 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9957 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.47D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.08D-03 Max=2.38D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.52D-04 Max=5.64D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.39D-04 Max=1.51D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.18D-05 Max=4.18D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.76D-06 Max=6.63D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.23D-06 Max=1.21D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 55 RMS=2.22D-07 Max=1.87D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 29 RMS=4.31D-08 Max=5.30D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=7.83D-09 Max=1.18D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.11D-09 Max=5.42D-09 NDo= 69 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 0.002154741 0.002328590 -0.012254693 2 6 -0.030893786 -0.001433834 -0.000897542 3 6 0.011731444 0.004403898 0.010374017 4 6 0.002276002 -0.008477533 -0.001878399 5 1 0.002193886 0.001941814 -0.001482051 6 1 -0.005455683 -0.001179468 0.001114041 7 1 -0.000592335 -0.001713694 0.000091419 8 1 -0.001374154 -0.001961345 0.000050123 9 6 -0.003246238 0.002314523 -0.002559155 10 8 0.002432513 0.003734722 0.000359003 11 8 0.001765238 0.001160746 -0.000640248 12 6 0.000749254 0.000962515 -0.000536685 13 1 0.000053130 0.000025614 -0.000037902 14 1 0.000043538 0.000104723 -0.000057983 15 1 0.000050077 0.000091340 -0.000047297 16 6 0.009191345 0.003436885 0.006531922 17 8 0.003227508 -0.002840803 0.002189830 18 8 0.003765100 -0.000823309 0.000751016 19 6 0.001555293 -0.001576193 -0.000824832 20 1 0.000027575 -0.000094158 -0.000067644 21 1 0.000146125 -0.000197454 -0.000088788 22 1 0.000199428 -0.000207580 -0.000088150 ------------------------------------------------------------------- Cartesian Forces: Max 0.030893786 RMS 0.005145603 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000895 at pt 45 Maximum DWI gradient std dev = 0.002220859 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 1.77178 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.654941 1.981189 0.099867 2 6 0 -1.683033 1.058299 -0.909654 3 6 0 0.499270 1.328179 0.035108 4 6 0 -0.454386 1.797559 0.890615 5 1 0 -2.330317 2.821872 0.192095 6 1 0 -2.155441 1.275718 -1.872557 7 1 0 0.574821 1.632078 -1.020020 8 1 0 -0.386666 1.862719 1.968114 9 6 0 -1.387862 -0.397193 -0.755781 10 8 0 -0.941825 -1.194672 -1.546878 11 8 0 -1.926149 -0.800271 0.452487 12 6 0 -1.764698 -2.199980 0.815913 13 1 0 -0.767827 -2.313765 1.258815 14 1 0 -2.559408 -2.352439 1.552759 15 1 0 -1.885699 -2.846481 -0.059589 16 6 0 1.464860 0.301649 0.423393 17 8 0 1.416874 -0.464691 1.357338 18 8 0 2.455890 0.269398 -0.526840 19 6 0 3.497826 -0.721160 -0.338198 20 1 0 3.119280 -1.690256 -0.679244 21 1 0 4.305390 -0.350042 -0.977765 22 1 0 3.796525 -0.767921 0.714750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368082 0.000000 3 C 2.251941 2.393294 0.000000 4 C 1.449253 2.301531 1.364430 0.000000 5 H 1.082306 2.177847 3.203486 2.248614 0.000000 6 H 2.153751 1.094360 3.269469 3.286491 2.585336 7 H 2.519496 2.332233 1.100617 2.176505 3.365213 8 H 2.261173 3.257178 2.192516 1.081590 2.802142 9 C 2.541685 1.493070 2.676505 2.898091 3.485551 10 O 3.647793 2.455875 3.308203 3.890040 4.591793 11 O 2.816810 2.317070 3.253792 3.017741 3.653913 12 C 4.243459 3.687903 4.264166 4.207471 5.091961 13 H 4.536162 4.112259 4.045584 4.139662 5.473028 14 H 4.659322 4.297050 5.020530 4.700216 5.355126 15 H 4.835812 4.001373 4.808829 4.951631 5.691331 16 C 3.557904 3.501252 1.461812 2.477811 4.561622 17 O 4.123058 4.131364 2.409289 2.972746 5.118664 18 O 4.496879 4.230792 2.294595 3.579687 5.471725 19 C 5.834860 5.507662 3.651094 4.844988 6.841165 20 H 6.072867 5.538037 4.060259 5.234539 7.128579 21 H 6.490106 6.152177 4.281226 5.546035 7.447297 22 H 6.136299 5.999944 3.965784 4.968185 7.120251 6 7 8 9 10 6 H 0.000000 7 H 2.882385 0.000000 8 H 4.268945 3.147475 0.000000 9 C 2.152904 2.835470 3.678206 0.000000 10 O 2.771598 3.250894 4.691589 1.208618 0.000000 11 O 3.125401 3.786746 3.429089 1.382799 2.263162 12 C 4.411465 4.850636 4.442079 2.421212 2.696395 13 H 4.961386 4.750313 4.253399 2.848910 3.025650 14 H 5.005946 5.684976 4.760344 3.244204 3.683035 15 H 4.511334 5.199431 5.341839 2.594521 2.414829 16 C 4.396223 2.155377 2.872499 3.164942 3.451533 17 O 5.120808 3.279836 3.007098 3.512317 3.811929 18 O 4.907953 2.374562 4.104095 3.907837 3.837766 19 C 6.188797 3.813996 5.204305 4.914192 4.625540 20 H 6.167956 4.198607 5.650115 4.689584 4.182220 21 H 6.722060 4.224658 5.965728 5.697774 5.345143 22 H 6.804154 4.375934 5.098066 5.401645 5.267735 11 12 13 14 15 11 O 0.000000 12 C 1.455105 0.000000 13 H 2.069429 1.096750 0.000000 14 H 2.005203 1.094418 1.815946 0.000000 15 H 2.109699 1.095038 1.808760 1.815937 0.000000 16 C 3.565672 4.103933 3.538815 4.951200 4.622796 17 O 3.479535 3.664255 2.863860 4.405972 4.311333 18 O 4.615792 5.070914 4.500405 6.029259 5.364366 19 C 5.481874 5.586863 4.825209 6.551860 5.794563 20 H 5.246831 5.133084 4.387988 6.137411 5.174036 21 H 6.409400 6.594355 5.881839 7.585420 6.738312 22 H 5.728771 5.743538 4.849634 6.603850 6.099810 16 17 18 19 20 16 C 0.000000 17 O 1.209063 0.000000 18 O 1.373362 2.273448 0.000000 19 C 2.399815 2.696476 1.449973 0.000000 20 H 2.814356 2.923673 2.074502 1.094878 0.000000 21 H 3.233660 3.716098 2.001922 1.094959 1.814427 22 H 2.581769 2.483467 2.101161 1.095494 1.803492 21 22 21 H 0.000000 22 H 1.816088 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2907876 0.7221982 0.6041884 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.0258501545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000327 -0.000213 -0.000044 Rot= 1.000000 0.000020 -0.000035 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.171090921480 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9957 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.46D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.07D-03 Max=2.31D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.49D-04 Max=5.46D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.36D-04 Max=1.51D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.13D-05 Max=4.06D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.61D-06 Max=6.67D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.21D-06 Max=1.14D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 55 RMS=2.14D-07 Max=1.68D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 29 RMS=4.03D-08 Max=4.87D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=7.25D-09 Max=1.04D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.04D-09 Max=5.75D-09 NDo= 69 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 0.002333007 0.002538047 -0.012004450 2 6 -0.030300305 -0.001644122 -0.000603146 3 6 0.011134376 0.003955673 0.009638024 4 6 0.001591552 -0.008213773 -0.002081273 5 1 0.002152675 0.001852049 -0.001454772 6 1 -0.005365440 -0.001165635 0.001204170 7 1 -0.000380744 -0.001462088 0.000171694 8 1 -0.001373587 -0.001870160 -0.000000342 9 6 -0.004005699 0.002205407 -0.002664129 10 8 0.002555385 0.004100074 0.000325766 11 8 0.001745169 0.001118210 -0.000580902 12 6 0.000830206 0.000979644 -0.000540503 13 1 0.000061412 0.000030739 -0.000040431 14 1 0.000052212 0.000102211 -0.000056490 15 1 0.000058743 0.000092410 -0.000047690 16 6 0.009165147 0.003300028 0.006577258 17 8 0.003592970 -0.002854381 0.002343730 18 8 0.004032654 -0.000820289 0.000956780 19 6 0.001714446 -0.001704106 -0.000872944 20 1 0.000026486 -0.000098138 -0.000075147 21 1 0.000156298 -0.000212619 -0.000098991 22 1 0.000223038 -0.000229180 -0.000096210 ------------------------------------------------------------------- Cartesian Forces: Max 0.030300305 RMS 0.005046620 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 = 0.000000704 at pt 45 Maximum DWI gradient std dev = 0.002112994 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 1.94895 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.653539 1.982704 0.092938 2 6 0 -1.700491 1.057286 -0.909890 3 6 0 0.505579 1.330357 0.040542 4 6 0 -0.453621 1.792841 0.889320 5 1 0 -2.315764 2.834679 0.182122 6 1 0 -2.192514 1.267804 -1.864367 7 1 0 0.572837 1.622801 -1.018777 8 1 0 -0.396178 1.850042 1.968116 9 6 0 -1.390403 -0.395948 -0.757358 10 8 0 -0.940687 -1.192795 -1.546744 11 8 0 -1.925397 -0.799795 0.452250 12 6 0 -1.764189 -2.199407 0.815598 13 1 0 -0.767367 -2.313530 1.258525 14 1 0 -2.559011 -2.351746 1.552375 15 1 0 -1.885258 -2.845840 -0.059920 16 6 0 1.470176 0.303531 0.427226 17 8 0 1.418529 -0.465940 1.358400 18 8 0 2.457713 0.269042 -0.526371 19 6 0 3.498872 -0.722191 -0.338721 20 1 0 3.119459 -1.690951 -0.679794 21 1 0 4.306508 -0.351569 -0.978490 22 1 0 3.798158 -0.769589 0.714054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365382 0.000000 3 C 2.256124 2.417568 0.000000 4 C 1.452610 2.309303 1.361756 0.000000 5 H 1.082755 2.174898 3.200470 2.247918 0.000000 6 H 2.152352 1.094271 3.303376 3.298818 2.580389 7 H 2.514396 2.345140 1.101001 2.173329 3.354820 8 H 2.261603 3.257701 2.190613 1.081838 2.800732 9 C 2.539729 1.493756 2.685427 2.894806 3.489393 10 O 3.644243 2.458811 3.313225 3.884027 4.593513 11 O 2.818742 2.314035 3.258327 3.013124 3.665346 12 C 4.245531 3.686111 4.267528 4.202508 5.103681 13 H 4.538889 4.115233 4.047441 4.134855 5.482721 14 H 4.662327 4.292005 5.023468 4.695733 5.369895 15 H 4.836517 3.998872 4.813192 4.946514 5.701949 16 C 3.562157 3.522663 1.460939 2.476402 4.560716 17 O 4.127330 4.146521 2.407677 2.971038 5.120807 18 O 4.496952 4.249597 2.293165 3.577989 5.465395 19 C 5.835249 5.525047 3.649191 4.843105 6.836124 20 H 6.072427 5.553167 4.059501 5.231235 7.125018 21 H 6.489911 6.170382 4.279527 5.544910 7.440005 22 H 6.138558 6.017458 3.962886 4.967332 7.117144 6 7 8 9 10 6 H 0.000000 7 H 2.913453 0.000000 8 H 4.272441 3.148358 0.000000 9 C 2.153351 2.828073 3.668946 0.000000 10 O 2.778939 3.239921 4.680769 1.208446 0.000000 11 O 3.116573 3.778103 3.414381 1.382918 2.262760 12 C 4.403093 4.841064 4.426940 2.422059 2.696680 13 H 4.960791 4.740986 4.239886 2.851154 3.025825 14 H 4.990950 5.675942 4.744019 3.244327 3.683297 15 H 4.502499 5.189450 5.327439 2.594855 2.415661 16 C 4.426795 2.153280 2.872162 3.174181 3.456561 17 O 5.141179 3.275516 3.004777 3.517304 3.812359 18 O 4.940887 2.372317 4.106911 3.911977 3.837610 19 C 6.219289 3.810925 5.206659 4.917999 4.624984 20 H 6.194716 4.192988 5.648873 4.692751 4.181453 21 H 6.756066 4.223749 5.970329 5.701374 5.344495 22 H 6.832816 4.373663 5.101724 5.406092 5.267539 11 12 13 14 15 11 O 0.000000 12 C 1.454966 0.000000 13 H 2.069422 1.096751 0.000000 14 H 2.005067 1.094436 1.815984 0.000000 15 H 2.109557 1.095018 1.808682 1.815921 0.000000 16 C 3.570416 4.108120 3.542127 4.954877 4.627611 17 O 3.480576 3.664592 2.863862 4.406213 4.311678 18 O 4.616466 5.071348 4.500740 6.029696 5.364835 19 C 5.482185 5.586988 4.825386 6.552072 5.794521 20 H 5.246547 5.132713 4.387722 6.137121 5.173510 21 H 6.409724 6.594438 5.881983 7.585600 6.738184 22 H 5.729619 5.744075 4.850177 6.604514 6.100088 16 17 18 19 20 16 C 0.000000 17 O 1.209065 0.000000 18 O 1.373232 2.274305 0.000000 19 C 2.398831 2.696982 1.449747 0.000000 20 H 2.814887 2.923705 2.074371 1.094889 0.000000 21 H 3.232642 3.716794 2.001902 1.094961 1.814455 22 H 2.579410 2.483952 2.101000 1.095515 1.803428 21 22 21 H 0.000000 22 H 1.816002 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2914583 0.7208168 0.6033582 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.9197717992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000311 -0.000202 -0.000036 Rot= 1.000000 0.000018 -0.000036 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173458439161 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9956 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.45D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.07D-03 Max=2.25D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.46D-04 Max=5.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.34D-04 Max=1.51D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.07D-05 Max=3.93D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.45D-06 Max=6.65D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.18D-06 Max=1.06D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 55 RMS=2.06D-07 Max=1.49D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 27 RMS=3.80D-08 Max=4.54D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=6.73D-09 Max=9.03D-08 NDo= 69 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 0.002432084 0.002676728 -0.011681121 2 6 -0.029421080 -0.001790655 -0.000287161 3 6 0.010452375 0.003488413 0.008868292 4 6 0.000961677 -0.007891008 -0.002310623 5 1 0.002083902 0.001744952 -0.001416978 6 1 -0.005209230 -0.001133097 0.001276946 7 1 -0.000183741 -0.001211292 0.000233306 8 1 -0.001359573 -0.001770716 -0.000050910 9 6 -0.004701614 0.002081970 -0.002726777 10 8 0.002627557 0.004455290 0.000280803 11 8 0.001677713 0.001053509 -0.000502276 12 6 0.000910282 0.000977723 -0.000534977 13 1 0.000070261 0.000036489 -0.000042943 14 1 0.000061840 0.000096109 -0.000053585 15 1 0.000068037 0.000091751 -0.000047311 16 6 0.009010990 0.003117033 0.006535392 17 8 0.003952650 -0.002823598 0.002484136 18 8 0.004269765 -0.000801948 0.001183888 19 6 0.001861120 -0.001821038 -0.000912806 20 1 0.000024865 -0.000101088 -0.000082431 21 1 0.000164367 -0.000225668 -0.000109110 22 1 0.000245755 -0.000249859 -0.000103752 ------------------------------------------------------------------- Cartesian Forces: Max 0.029421080 RMS 0.004910597 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 = 0.000000548 at pt 45 Maximum DWI gradient std dev = 0.002053485 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 2.12612 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.652053 1.984337 0.085988 2 6 0 -1.717946 1.056165 -0.909944 3 6 0 0.511679 1.332326 0.045687 4 6 0 -0.453192 1.788170 0.887837 5 1 0 -2.301275 2.847108 0.172106 6 1 0 -2.229556 1.259908 -1.855449 7 1 0 0.572131 1.614956 -1.017060 8 1 0 -0.405877 1.837658 1.967751 9 6 0 -1.393429 -0.394735 -0.759014 10 8 0 -0.939489 -1.190696 -1.546629 11 8 0 -1.924661 -0.799335 0.452044 12 6 0 -1.763615 -2.198822 0.815278 13 1 0 -0.766826 -2.313243 1.258206 14 1 0 -2.558529 -2.351086 1.552004 15 1 0 -1.884733 -2.845188 -0.060258 16 6 0 1.475548 0.305355 0.431142 17 8 0 1.420401 -0.467208 1.359559 18 8 0 2.459698 0.268685 -0.525779 19 6 0 3.500038 -0.723324 -0.339282 20 1 0 3.119631 -1.691687 -0.680413 21 1 0 4.307713 -0.353234 -0.979311 22 1 0 3.800006 -0.771458 0.713282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362984 0.000000 3 C 2.260195 2.441459 0.000000 4 C 1.455579 2.316776 1.359407 0.000000 5 H 1.083180 2.172230 3.197383 2.247005 0.000000 6 H 2.151159 1.094183 3.336755 3.310612 2.575913 7 H 2.510010 2.359697 1.101347 2.170236 3.344963 8 H 2.261748 3.257820 2.188973 1.082082 2.799262 9 C 2.537893 1.494391 2.694387 2.891581 3.492952 10 O 3.640607 2.461655 3.317680 3.877725 4.594820 11 O 2.820841 2.310979 3.262646 3.008375 3.676513 12 C 4.247720 3.684212 4.270625 4.197449 5.115090 13 H 4.541686 4.118060 4.049068 4.130028 5.492119 14 H 4.665489 4.286855 5.026201 4.691162 5.384377 15 H 4.837338 3.996291 4.817223 4.941275 5.712244 16 C 3.566510 3.544098 1.460235 2.475348 4.559824 17 O 4.131831 4.161794 2.406316 2.969782 5.123047 18 O 4.497135 4.268538 2.291873 3.576601 5.459137 19 C 5.835780 5.542526 3.647490 4.841638 6.831160 20 H 6.072025 5.568260 4.058730 5.228181 7.121353 21 H 6.489832 6.188682 4.278038 5.544193 7.432811 22 H 6.141079 6.035135 3.960389 4.967077 7.114248 6 7 8 9 10 6 H 0.000000 7 H 2.945913 0.000000 8 H 4.275098 3.148840 0.000000 9 C 2.153863 2.822919 3.659793 0.000000 10 O 2.786593 3.230653 4.669747 1.208285 0.000000 11 O 3.107727 3.771079 3.399678 1.382956 2.262393 12 C 4.394621 4.833019 4.411895 2.422841 2.697055 13 H 4.960024 4.732905 4.226549 2.853503 3.026058 14 H 4.975765 5.668387 4.727826 3.244313 3.683656 15 H 4.493710 5.181171 5.313086 2.595064 2.416636 16 C 4.457294 2.151396 2.872086 3.183964 3.461525 17 O 5.161531 3.271588 3.002931 3.522960 3.812932 18 O 4.973897 2.369961 4.109853 3.916774 3.837499 19 C 6.249818 3.807831 5.209338 4.922415 4.624449 20 H 6.221449 4.187718 5.647854 4.696379 4.180643 21 H 6.790121 4.222532 5.975208 5.705548 5.343812 22 H 6.861519 4.371297 5.105940 5.411224 5.267426 11 12 13 14 15 11 O 0.000000 12 C 1.454798 0.000000 13 H 2.069395 1.096752 0.000000 14 H 2.004901 1.094458 1.816025 0.000000 15 H 2.109398 1.094999 1.808599 1.815909 0.000000 16 C 3.575220 4.112254 3.545325 4.958506 4.632373 17 O 3.481858 3.665063 2.863928 4.406576 4.312143 18 O 4.617295 5.071823 4.501046 6.030172 5.365351 19 C 5.482640 5.587141 4.825551 6.552313 5.794473 20 H 5.246297 5.132286 4.387382 6.136773 5.172892 21 H 6.410170 6.594526 5.882098 7.585793 6.738018 22 H 5.730692 5.744706 4.850773 6.605273 6.100407 16 17 18 19 20 16 C 0.000000 17 O 1.209071 0.000000 18 O 1.373170 2.275121 0.000000 19 C 2.397978 2.697508 1.449541 0.000000 20 H 2.815447 2.923733 2.074242 1.094901 0.000000 21 H 3.231761 3.717509 2.001908 1.094962 1.814480 22 H 2.577253 2.484504 2.100856 1.095532 1.803363 21 22 21 H 0.000000 22 H 1.815916 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2921592 0.7193828 0.6024869 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.8082356229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000294 -0.000192 -0.000031 Rot= 1.000000 0.000015 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175747715160 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9956 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.43D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.07D-03 Max=2.21D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.43D-04 Max=5.14D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.32D-04 Max=1.51D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.01D-05 Max=3.79D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.28D-06 Max=6.60D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.15D-06 Max=9.77D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 54 RMS=1.99D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 24 RMS=3.59D-08 Max=4.38D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=6.27D-09 Max=7.69D-08 NDo= 69 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 0.002451703 0.002748531 -0.011307244 2 6 -0.028331286 -0.001877270 0.000031331 3 6 0.009730086 0.003023793 0.008095184 4 6 0.000404127 -0.007531757 -0.002556623 5 1 0.001993998 0.001627477 -0.001372066 6 1 -0.005001621 -0.001085240 0.001330586 7 1 -0.000007751 -0.000974141 0.000277010 8 1 -0.001334771 -0.001669425 -0.000100174 9 6 -0.005315450 0.001953068 -0.002746659 10 8 0.002646363 0.004797831 0.000225858 11 8 0.001565302 0.000969610 -0.000409397 12 6 0.000989219 0.000957358 -0.000520834 13 1 0.000079591 0.000042804 -0.000045414 14 1 0.000072356 0.000086537 -0.000049376 15 1 0.000077857 0.000089456 -0.000046226 16 6 0.008752185 0.002897709 0.006418011 17 8 0.004300551 -0.002753153 0.002611773 18 8 0.004475744 -0.000769143 0.001427012 19 6 0.001991807 -0.001925391 -0.000943808 20 1 0.000022714 -0.000103014 -0.000089351 21 1 0.000170147 -0.000236366 -0.000118940 22 1 0.000267127 -0.000269273 -0.000110653 ------------------------------------------------------------------- Cartesian Forces: Max 0.028331286 RMS 0.004748995 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 = 0.000000423 at pt 33 Maximum DWI gradient std dev = 0.002032397 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 2.30329 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.650517 1.986065 0.079008 2 6 0 -1.735369 1.054958 -0.909806 3 6 0 0.517569 1.334087 0.050552 4 6 0 -0.453075 1.783545 0.886139 5 1 0 -2.286924 2.859130 0.162041 6 1 0 -2.266405 1.252096 -1.845849 7 1 0 0.572626 1.608482 -1.014964 8 1 0 -0.415751 1.825525 1.967005 9 6 0 -1.396936 -0.393554 -0.760735 10 8 0 -0.938247 -1.188354 -1.546538 11 8 0 -1.923958 -0.798901 0.451876 12 6 0 -1.762968 -2.198231 0.814957 13 1 0 -0.766192 -2.312896 1.257857 14 1 0 -2.557945 -2.350484 1.551653 15 1 0 -1.884111 -2.844533 -0.060599 16 6 0 1.480948 0.307106 0.435122 17 8 0 1.422510 -0.468486 1.360823 18 8 0 2.461854 0.268332 -0.525046 19 6 0 3.501328 -0.724565 -0.339884 20 1 0 3.119791 -1.692465 -0.681108 21 1 0 4.309002 -0.355037 -0.980238 22 1 0 3.802083 -0.773544 0.712431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360850 0.000000 3 C 2.264174 2.464940 0.000000 4 C 1.458198 2.323905 1.357339 0.000000 5 H 1.083582 2.169816 3.194271 2.245930 0.000000 6 H 2.150140 1.094093 3.369506 3.321801 2.571887 7 H 2.506334 2.375771 1.101657 2.167234 3.335639 8 H 2.261626 3.257485 2.187553 1.082325 2.797771 9 C 2.536151 1.494974 2.703379 2.888395 3.496219 10 O 3.636848 2.464403 3.321567 3.871110 4.595682 11 O 2.823090 2.307929 3.266765 3.003516 3.687403 12 C 4.250011 3.682228 4.273457 4.192305 5.126180 13 H 4.544533 4.120741 4.050445 4.125171 5.501207 14 H 4.668808 4.281641 5.028733 4.686531 5.398569 15 H 4.838257 3.993658 4.820921 4.935917 5.722202 16 C 3.570965 3.565502 1.459685 2.474617 4.558975 17 O 4.136588 4.177180 2.405202 2.968970 5.125427 18 O 4.497453 4.287598 2.290718 3.575489 5.453000 19 C 5.836479 5.560082 3.645998 4.840563 6.826320 20 H 6.071672 5.583298 4.057942 5.225349 7.117617 21 H 6.489887 6.207050 4.276755 5.543850 7.425760 22 H 6.143900 6.052970 3.958310 4.967418 7.111627 6 7 8 9 10 6 H 0.000000 7 H 2.979509 0.000000 8 H 4.276868 3.148990 0.000000 9 C 2.154440 2.819921 3.650699 0.000000 10 O 2.794528 3.222979 4.658482 1.208134 0.000000 11 O 3.098935 3.765640 3.384955 1.382926 2.262069 12 C 4.386124 4.826455 4.396910 2.423559 2.697531 13 H 4.959112 4.726029 4.213339 2.855945 3.026355 14 H 4.960504 5.662279 4.711747 3.244172 3.684122 15 H 4.485045 5.174524 5.298745 2.595154 2.417768 16 C 4.487592 2.149739 2.872234 3.194246 3.466392 17 O 5.181818 3.268097 3.001524 3.529291 3.813676 18 O 5.006869 2.367531 4.112879 3.922231 3.837455 19 C 6.280275 3.804752 5.212312 4.927440 4.623953 20 H 6.248052 4.182793 5.647017 4.700460 4.179805 21 H 6.824085 4.221033 5.980333 5.710288 5.343102 22 H 6.890178 4.368905 5.110698 5.417047 5.267422 11 12 13 14 15 11 O 0.000000 12 C 1.454602 0.000000 13 H 2.069349 1.096755 0.000000 14 H 2.004709 1.094482 1.816069 0.000000 15 H 2.109224 1.094979 1.808509 1.815900 0.000000 16 C 3.580072 4.116306 3.548371 4.962064 4.637045 17 O 3.483419 3.665686 2.864064 4.407080 4.312746 18 O 4.618301 5.072342 4.501306 6.030693 5.365915 19 C 5.483260 5.587322 4.825691 6.552581 5.794413 20 H 5.246095 5.131797 4.386956 6.136358 5.172168 21 H 6.410754 6.594612 5.882166 7.585990 6.737802 22 H 5.732022 5.745436 4.851415 6.606132 6.100768 16 17 18 19 20 16 C 0.000000 17 O 1.209082 0.000000 18 O 1.373172 2.275881 0.000000 19 C 2.397272 2.698048 1.449357 0.000000 20 H 2.816036 2.923759 2.074117 1.094913 0.000000 21 H 3.231033 3.718235 2.001936 1.094962 1.814501 22 H 2.575339 2.485123 2.100730 1.095545 1.803299 21 22 21 H 0.000000 22 H 1.815831 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2928965 0.7178959 0.6015749 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.6915599696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000277 -0.000182 -0.000027 Rot= 1.000000 0.000013 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.177948187459 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9955 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.41D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.06D-03 Max=2.19D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.41D-04 Max=5.02D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.30D-04 Max=1.51D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.95D-05 Max=3.65D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.11D-06 Max=6.53D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.12D-06 Max=8.97D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 53 RMS=1.93D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 21 RMS=3.41D-08 Max=4.20D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.87D-09 Max=6.43D-08 NDo= 69 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 0.002397489 0.002760453 -0.010897646 2 6 -0.027092402 -0.001910630 0.000335443 3 6 0.009000579 0.002576570 0.007337422 4 6 -0.000073822 -0.007153432 -0.002809090 5 1 0.001888725 0.001505045 -0.001322327 6 1 -0.004755730 -0.001025528 0.001364180 7 1 0.000144022 -0.000759007 0.000304716 8 1 -0.001301281 -0.001570453 -0.000147118 9 6 -0.005835632 0.001825517 -0.002724405 10 8 0.002611017 0.005124947 0.000162909 11 8 0.001411590 0.000869409 -0.000307353 12 6 0.001066868 0.000919690 -0.000499019 13 1 0.000089305 0.000049614 -0.000047817 14 1 0.000083660 0.000073765 -0.000044019 15 1 0.000088101 0.000085643 -0.000044514 16 6 0.008411879 0.002651339 0.006237379 17 8 0.004630636 -0.002648422 0.002727766 18 8 0.004650891 -0.000723079 0.001679779 19 6 0.002103739 -0.002015803 -0.000965498 20 1 0.000020035 -0.000103931 -0.000095756 21 1 0.000173594 -0.000244605 -0.000128245 22 1 0.000286735 -0.000287100 -0.000116786 ------------------------------------------------------------------- Cartesian Forces: Max 0.027092402 RMS 0.004570586 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 = 0.000000325 at pt 33 Maximum DWI gradient std dev = 0.002038610 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 2.48047 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.648968 1.987865 0.071993 2 6 0 -1.752733 1.053687 -0.909472 3 6 0 0.523252 1.335642 0.055144 4 6 0 -0.453243 1.778961 0.884199 5 1 0 -2.272776 2.870727 0.151921 6 1 0 -2.302904 1.244427 -1.835629 7 1 0 0.574235 1.603288 -1.012576 8 1 0 -0.425785 1.813598 1.965865 9 6 0 -1.400912 -0.392400 -0.762505 10 8 0 -0.936978 -1.185749 -1.546475 11 8 0 -1.923308 -0.798500 0.451752 12 6 0 -1.762241 -2.197643 0.814637 13 1 0 -0.765452 -2.312477 1.257473 14 1 0 -2.557243 -2.349965 1.551333 15 1 0 -1.883379 -2.843883 -0.060939 16 6 0 1.486348 0.308768 0.439147 17 8 0 1.424872 -0.469763 1.362198 18 8 0 2.464186 0.267989 -0.524154 19 6 0 3.502743 -0.725916 -0.340523 20 1 0 3.119935 -1.693281 -0.681882 21 1 0 4.310368 -0.356977 -0.981277 22 1 0 3.804400 -0.775856 0.711497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358944 0.000000 3 C 2.268087 2.487990 0.000000 4 C 1.460506 2.330655 1.355510 0.000000 5 H 1.083960 2.167633 3.191179 2.244745 0.000000 6 H 2.149268 1.094000 3.401544 3.332332 2.568290 7 H 2.503362 2.393214 1.101934 2.164331 3.326849 8 H 2.261260 3.256658 2.186314 1.082568 2.796299 9 C 2.534479 1.495509 2.712395 2.885225 3.499189 10 O 3.632932 2.467043 3.324886 3.864154 4.596074 11 O 2.825476 2.304913 3.270706 2.998568 3.698007 12 C 4.252391 3.680188 4.276028 4.187086 5.136945 13 H 4.547407 4.123280 4.051559 4.120276 5.509979 14 H 4.672279 4.276405 5.031077 4.681871 5.412476 15 H 4.839257 3.991005 4.824290 4.930442 5.731815 16 C 3.575525 3.586827 1.459275 2.474178 4.558196 17 O 4.141625 4.192679 2.404328 2.968595 5.127986 18 O 4.497933 4.306762 2.289693 3.574617 5.447029 19 C 5.837372 5.577699 3.644714 4.839854 6.821654 20 H 6.071376 5.598261 4.057135 5.222708 7.113840 21 H 6.490096 6.225458 4.275672 5.543846 7.418895 22 H 6.147059 6.070955 3.956659 4.968344 7.109343 6 7 8 9 10 6 H 0.000000 7 H 3.013989 0.000000 8 H 4.277720 3.148870 0.000000 9 C 2.155084 2.818956 3.641608 0.000000 10 O 2.802698 3.216759 4.646928 1.207992 0.000000 11 O 3.090268 3.761723 3.370189 1.382836 2.261796 12 C 4.377678 4.821297 4.381951 2.424219 2.698118 13 H 4.958085 4.720286 4.200201 2.858464 3.026725 14 H 4.945286 5.657561 4.695766 3.243919 3.684708 15 H 4.476583 5.169410 5.284378 2.595137 2.419070 16 C 4.517576 2.148309 2.872566 3.204977 3.471136 17 O 5.202005 3.265068 3.000514 3.536298 3.814623 18 O 5.039697 2.365057 4.115949 3.928347 3.837501 19 C 6.310557 3.801711 5.215544 4.933065 4.623515 20 H 6.274428 4.178195 5.646317 4.704981 4.178954 21 H 6.857827 4.219278 5.985665 5.715578 5.342374 22 H 6.918710 4.366545 5.115972 5.423559 5.267553 11 12 13 14 15 11 O 0.000000 12 C 1.454382 0.000000 13 H 2.069286 1.096759 0.000000 14 H 2.004494 1.094509 1.816116 0.000000 15 H 2.109037 1.094959 1.808415 1.815893 0.000000 16 C 3.584963 4.120245 3.551223 4.965526 4.641590 17 O 3.485296 3.666481 2.864277 4.407740 4.313501 18 O 4.619513 5.072908 4.501507 6.031259 5.366530 19 C 5.484068 5.587525 4.825791 6.552869 5.794331 20 H 5.245957 5.131238 4.386426 6.135865 5.171326 21 H 6.411493 6.594691 5.882171 7.586185 6.737524 22 H 5.733639 5.746269 4.852096 6.607091 6.101166 16 17 18 19 20 16 C 0.000000 17 O 1.209096 0.000000 18 O 1.373236 2.276571 0.000000 19 C 2.396728 2.698597 1.449196 0.000000 20 H 2.816649 2.923782 2.073997 1.094926 0.000000 21 H 3.230466 3.718963 2.001982 1.094961 1.814518 22 H 2.573702 2.485811 2.100623 1.095554 1.803237 21 22 21 H 0.000000 22 H 1.815750 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2936757 0.7163560 0.6006227 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.5700638951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000259 -0.000174 -0.000025 Rot= 1.000000 0.000011 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.180053082382 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9955 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.39D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.06D-03 Max=2.15D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.38D-04 Max=5.03D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.27D-04 Max=1.51D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.90D-05 Max=3.51D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.94D-06 Max=6.44D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.09D-06 Max=8.71D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 52 RMS=1.88D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 21 RMS=3.27D-08 Max=4.02D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.53D-09 Max=5.28D-08 NDo= 69 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 0.002279118 0.002720949 -0.010462189 2 6 -0.025754009 -0.001898506 0.000611650 3 6 0.008286789 0.002155771 0.006605725 4 6 -0.000471877 -0.006769404 -0.003058565 5 1 0.001773090 0.001381722 -0.001269199 6 1 -0.004483136 -0.000957309 0.001377685 7 1 0.000270758 -0.000570481 0.000318848 8 1 -0.001260723 -0.001476190 -0.000191029 9 6 -0.006256620 0.001704375 -0.002661687 10 8 0.002522533 0.005433540 0.000093969 11 8 0.001221174 0.000755714 -0.000201014 12 6 0.001143168 0.000866351 -0.000470685 13 1 0.000099302 0.000056840 -0.000050124 14 1 0.000095620 0.000058189 -0.000037697 15 1 0.000098665 0.000080461 -0.000042265 16 6 0.008011969 0.002386842 0.006005896 17 8 0.004937095 -0.002515044 0.002833357 18 8 0.004796234 -0.000665244 0.001935219 19 6 0.002195019 -0.002091236 -0.000977588 20 1 0.000016831 -0.000103864 -0.000101488 21 1 0.000174795 -0.000250407 -0.000136781 22 1 0.000304205 -0.000303066 -0.000122035 ------------------------------------------------------------------- Cartesian Forces: Max 0.025754009 RMS 0.004382056 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 = 0.000000247 at pt 33 Maximum DWI gradient std dev = 0.002061689 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 2.65764 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.647441 1.989716 0.064939 2 6 0 -1.770012 1.052372 -0.908945 3 6 0 0.528736 1.336994 0.059465 4 6 0 -0.453671 1.774415 0.881995 5 1 0 -2.258892 2.881884 0.141746 6 1 0 -2.338910 1.236958 -1.824865 7 1 0 0.576867 1.599264 -1.009973 8 1 0 -0.435962 1.801831 1.964319 9 6 0 -1.405342 -0.391268 -0.764307 10 8 0 -0.935705 -1.182860 -1.546447 11 8 0 -1.922733 -0.798141 0.451677 12 6 0 -1.761426 -2.197067 0.814323 13 1 0 -0.764592 -2.311977 1.257052 14 1 0 -2.556406 -2.349559 1.551052 15 1 0 -1.882524 -2.843248 -0.061276 16 6 0 1.491727 0.310325 0.443198 17 8 0 1.427502 -0.471028 1.363693 18 8 0 2.466702 0.267662 -0.523086 19 6 0 3.504284 -0.727382 -0.341200 20 1 0 3.120058 -1.694134 -0.682738 21 1 0 4.311804 -0.359051 -0.982434 22 1 0 3.806966 -0.778406 0.710478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357236 0.000000 3 C 2.271964 2.510591 0.000000 4 C 1.462540 2.337000 1.353889 0.000000 5 H 1.084314 2.165658 3.188154 2.243498 0.000000 6 H 2.148519 1.093904 3.432798 3.342167 2.565101 7 H 2.501087 2.411874 1.102180 2.161534 3.318600 8 H 2.260669 3.255307 2.185219 1.082815 2.794882 9 C 2.532853 1.495995 2.721424 2.882044 3.501858 10 O 3.628825 2.469562 3.327643 3.856834 4.595973 11 O 2.827985 2.301959 3.274497 2.993554 3.708321 12 C 4.254847 3.678122 4.278346 4.181803 5.147386 13 H 4.550288 4.125683 4.052395 4.115330 5.518427 14 H 4.675901 4.271198 5.033250 4.677211 5.426109 15 H 4.840323 3.988365 4.827336 4.924855 5.741081 16 C 3.580197 3.608028 1.458990 2.474000 4.557514 17 O 4.146963 4.208293 2.403692 2.968646 5.130758 18 O 4.498602 4.326015 2.288788 3.573953 5.441269 19 C 5.838480 5.595360 3.643634 4.839484 6.817202 20 H 6.071147 5.613132 4.056298 5.220227 7.110051 21 H 6.490478 6.243877 4.274778 5.544143 7.412253 22 H 6.150592 6.089085 3.955443 4.969843 7.107448 6 7 8 9 10 6 H 0.000000 7 H 3.049110 0.000000 8 H 4.277640 3.148534 0.000000 9 C 2.155795 2.819880 3.632462 0.000000 10 O 2.811054 3.211837 4.635041 1.207858 0.000000 11 O 3.081797 3.759252 3.355359 1.382699 2.261578 12 C 4.369363 4.817448 4.366982 2.424826 2.698827 13 H 4.956978 4.715583 4.187081 2.861044 3.027176 14 H 4.930235 5.654154 4.679863 3.243569 3.685425 15 H 4.468402 5.165708 5.269947 2.595026 2.420555 16 C 4.547146 2.147100 2.873044 3.216102 3.475732 17 O 5.222067 3.262511 2.999856 3.543974 3.815806 18 O 5.072285 2.362562 4.119018 3.935112 3.837663 19 C 6.340569 3.798724 5.218991 4.939274 4.623158 20 H 6.300483 4.173892 5.645703 4.709921 4.178110 21 H 6.891222 4.217287 5.991163 5.721396 5.341640 22 H 6.947046 4.364264 5.121735 5.430748 5.267848 11 12 13 14 15 11 O 0.000000 12 C 1.454141 0.000000 13 H 2.069208 1.096764 0.000000 14 H 2.004262 1.094539 1.816163 0.000000 15 H 2.108838 1.094938 1.808317 1.815888 0.000000 16 C 3.589890 4.124046 3.553843 4.968874 4.645975 17 O 3.487529 3.667463 2.864567 4.408573 4.314422 18 O 4.620957 5.073522 4.501632 6.031875 5.367196 19 C 5.485087 5.587747 4.825832 6.553171 5.794217 20 H 5.245898 5.130597 4.385775 6.135279 5.170348 21 H 6.412404 6.594753 5.882092 7.586368 6.737170 22 H 5.735575 5.747206 4.852806 6.608146 6.101595 16 17 18 19 20 16 C 0.000000 17 O 1.209111 0.000000 18 O 1.373354 2.277177 0.000000 19 C 2.396352 2.699148 1.449058 0.000000 20 H 2.817277 2.923802 2.073887 1.094938 0.000000 21 H 3.230066 3.719684 2.002041 1.094959 1.814531 22 H 2.572374 2.486567 2.100534 1.095558 1.803179 21 22 21 H 0.000000 22 H 1.815674 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2945016 0.7147626 0.5996309 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.4440571007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000240 -0.000167 -0.000024 Rot= 1.000000 0.000009 -0.000037 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.182058529651 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 0.9954 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.06D-03 Max=2.10D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.36D-04 Max=5.04D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.26D-04 Max=1.51D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.84D-05 Max=3.38D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.78D-06 Max=6.34D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.07D-06 Max=8.53D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 52 RMS=1.84D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 20 RMS=3.14D-08 Max=3.83D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.26D-09 Max=4.25D-08 NDo= 69 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 0.002108661 0.002638867 -0.010007724 2 6 -0.024355696 -0.001848723 0.000850212 3 6 0.007603274 0.001766002 0.005905739 4 6 -0.000793916 -0.006389892 -0.003296903 5 1 0.001651336 0.001260470 -0.001213532 6 1 -0.004193872 -0.000883682 0.001371879 7 1 0.000373257 -0.000410212 0.000321916 8 1 -0.001214339 -0.001387726 -0.000231411 9 6 -0.006577812 0.001593130 -0.002561370 10 8 0.002383547 0.005720200 0.000021038 11 8 0.000999284 0.000631267 -0.000094755 12 6 0.001218090 0.000799362 -0.000437160 13 1 0.000109477 0.000064411 -0.000052318 14 1 0.000108089 0.000040295 -0.000030619 15 1 0.000109456 0.000074080 -0.000039579 16 6 0.007572388 0.002112750 0.005735704 17 8 0.005214568 -0.002358548 0.002929623 18 8 0.004913271 -0.000597326 0.002186221 19 6 0.002264654 -0.002151009 -0.000979967 20 1 0.000013114 -0.000102863 -0.000106393 21 1 0.000173948 -0.000253909 -0.000144299 22 1 0.000319222 -0.000316944 -0.000126302 ------------------------------------------------------------------- Cartesian Forces: Max 0.024355696 RMS 0.004188506 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 = 0.000000189 at pt 28 Maximum DWI gradient std dev = 0.002093135 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 2.83481 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.645972 1.991594 0.057850 2 6 0 -1.787179 1.051032 -0.908236 3 6 0 0.534028 1.338146 0.063516 4 6 0 -0.454332 1.769901 0.879508 5 1 0 -2.245327 2.892593 0.131520 6 1 0 -2.374292 1.229736 -1.813647 7 1 0 0.580429 1.596289 -1.007225 8 1 0 -0.446258 1.790178 1.962355 9 6 0 -1.410207 -0.390151 -0.766118 10 8 0 -0.934453 -1.179670 -1.546459 11 8 0 -1.922256 -0.797833 0.451655 12 6 0 -1.760514 -2.196514 0.814019 13 1 0 -0.763598 -2.311384 1.256590 14 1 0 -2.555415 -2.349294 1.550820 15 1 0 -1.881529 -2.842640 -0.061606 16 6 0 1.497062 0.311764 0.447258 17 8 0 1.430415 -0.472269 1.365318 18 8 0 2.469408 0.267357 -0.521827 19 6 0 3.505950 -0.728962 -0.341910 20 1 0 3.120153 -1.695021 -0.683679 21 1 0 4.313301 -0.361257 -0.983712 22 1 0 3.809787 -0.781202 0.709374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355699 0.000000 3 C 2.275835 2.532733 0.000000 4 C 1.464335 2.342922 1.352446 0.000000 5 H 1.084644 2.163872 3.185239 2.242228 0.000000 6 H 2.147877 1.093803 3.463209 3.351284 2.562303 7 H 2.499503 2.431599 1.102396 2.158850 3.310897 8 H 2.259873 3.253414 2.184235 1.083067 2.793551 9 C 2.531249 1.496434 2.730449 2.878821 3.504224 10 O 3.624497 2.471942 3.329842 3.849130 4.595359 11 O 2.830605 2.299098 3.278169 2.988498 3.718347 12 C 4.257366 3.676062 4.280420 4.176464 5.157505 13 H 4.553151 4.127957 4.052940 4.110319 5.526543 14 H 4.679675 4.266071 5.035270 4.672578 5.439481 15 H 4.841443 3.985770 4.830066 4.919158 5.750003 16 C 3.584987 3.629066 1.458819 2.474054 4.556956 17 O 4.152620 4.224027 2.403289 2.969109 5.133774 18 O 4.499486 4.345342 2.287993 3.573463 5.435757 19 C 5.839823 5.613049 3.642750 4.839423 6.813001 20 H 6.070992 5.627889 4.055421 5.217871 7.106274 21 H 6.491047 6.262276 4.274056 5.544704 7.405868 22 H 6.154526 6.107354 3.954664 4.971900 7.105990 6 7 8 9 10 6 H 0.000000 7 H 3.084648 0.000000 8 H 4.276635 3.148029 0.000000 9 C 2.156574 2.822536 3.623203 0.000000 10 O 2.819532 3.208050 4.622781 1.207731 0.000000 11 O 3.073592 3.758136 3.340448 1.382523 2.261418 12 C 4.361255 4.814800 4.351972 2.425385 2.699667 13 H 4.955827 4.711813 4.173922 2.863666 3.027714 14 H 4.915476 5.651968 4.664026 3.243138 3.686282 15 H 4.460573 5.163286 5.255418 2.594837 2.422232 16 C 4.576215 2.146099 2.873625 3.227566 3.480165 17 O 5.241988 3.260425 2.999504 3.552309 3.817258 18 O 5.104547 2.360067 4.122045 3.942513 3.837972 19 C 6.370224 3.795802 5.222610 4.946043 4.622905 20 H 6.326132 4.169844 5.645122 4.715256 4.177296 21 H 6.924157 4.215077 5.996781 5.727715 5.340918 22 H 6.975123 4.362102 5.127951 5.438597 5.268336 11 12 13 14 15 11 O 0.000000 12 C 1.453883 0.000000 13 H 2.069117 1.096771 0.000000 14 H 2.004017 1.094571 1.816210 0.000000 15 H 2.108632 1.094916 1.808215 1.815883 0.000000 16 C 3.594853 4.127684 3.556193 4.972088 4.650170 17 O 3.490154 3.668648 2.864936 4.409590 4.315523 18 O 4.622663 5.074188 4.501666 6.032544 5.367917 19 C 5.486338 5.587980 4.825795 6.553476 5.794059 20 H 5.245933 5.129864 4.384982 6.134585 5.169218 21 H 6.413505 6.594788 5.881909 7.586528 6.736724 22 H 5.737858 5.748244 4.853530 6.609292 6.102049 16 17 18 19 20 16 C 0.000000 17 O 1.209126 0.000000 18 O 1.373519 2.277689 0.000000 19 C 2.396148 2.699697 1.448944 0.000000 20 H 2.817912 2.923820 2.073787 1.094950 0.000000 21 H 3.229834 3.720389 2.002107 1.094958 1.814538 22 H 2.571376 2.487391 2.100463 1.095557 1.803124 21 22 21 H 0.000000 22 H 1.815605 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2953786 0.7131156 0.5986001 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.3138391063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000221 -0.000162 -0.000026 Rot= 1.000000 0.000007 -0.000036 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.183962904996 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 0.9954 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.32D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.06D-03 Max=2.04D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.34D-04 Max=5.05D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.24D-04 Max=1.51D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.79D-05 Max=3.25D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.62D-06 Max=6.25D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.04D-06 Max=8.38D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 52 RMS=1.80D-07 Max=1.37D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 19 RMS=3.04D-08 Max=3.64D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.03D-09 Max=3.36D-08 NDo= 69 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 0.001899193 0.002522864 -0.009539402 2 6 -0.022928911 -0.001768649 0.001045143 3 6 0.006958330 0.001408572 0.005240076 4 6 -0.001046085 -0.006022511 -0.003517395 5 1 0.001526990 0.001143372 -0.001155819 6 1 -0.003896475 -0.000807378 0.001348244 7 1 0.000453303 -0.000277756 0.000316274 8 1 -0.001163107 -0.001305299 -0.000267910 9 6 -0.006802521 0.001493921 -0.002427473 10 8 0.002198117 0.005981255 -0.000053977 11 8 0.000751549 0.000498761 0.000007671 12 6 0.001291610 0.000721072 -0.000399919 13 1 0.000119725 0.000072269 -0.000054393 14 1 0.000120907 0.000020624 -0.000023014 15 1 0.000120390 0.000066686 -0.000036559 16 6 0.007110627 0.001837062 0.005438306 17 8 0.005458345 -0.002184004 0.003017253 18 8 0.005003713 -0.000521135 0.002425966 19 6 0.002312512 -0.002194839 -0.000972676 20 1 0.000008914 -0.000100983 -0.000110327 21 1 0.000171338 -0.000255338 -0.000150568 22 1 0.000331536 -0.000328565 -0.000129499 ------------------------------------------------------------------- Cartesian Forces: Max 0.022928911 RMS 0.003993840 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 = 0.000000145 at pt 28 Maximum DWI gradient std dev = 0.002126419 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 3.01199 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.644591 1.993482 0.050730 2 6 0 -1.804209 1.049685 -0.907359 3 6 0 0.539139 1.339099 0.067294 4 6 0 -0.455201 1.765411 0.876722 5 1 0 -2.232127 2.902846 0.121257 6 1 0 -2.408930 1.222804 -1.802073 7 1 0 0.584830 1.594236 -1.004395 8 1 0 -0.456646 1.778599 1.959966 9 6 0 -1.415483 -0.389041 -0.767915 10 8 0 -0.933249 -1.176159 -1.546515 11 8 0 -1.921901 -0.797586 0.451689 12 6 0 -1.759495 -2.195994 0.813727 13 1 0 -0.762455 -2.310685 1.256084 14 1 0 -2.554251 -2.349201 1.550646 15 1 0 -1.880377 -2.842069 -0.061926 16 6 0 1.502339 0.313074 0.451309 17 8 0 1.433621 -0.473475 1.367082 18 8 0 2.472311 0.267081 -0.520364 19 6 0 3.507737 -0.730659 -0.342652 20 1 0 3.120212 -1.695938 -0.684704 21 1 0 4.314851 -0.363591 -0.985113 22 1 0 3.812866 -0.784251 0.708185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354313 0.000000 3 C 2.279729 2.554405 0.000000 4 C 1.465922 2.348409 1.351158 0.000000 5 H 1.084950 2.162260 3.182472 2.240971 0.000000 6 H 2.147332 1.093696 3.492730 3.359675 2.559883 7 H 2.498600 2.452236 1.102587 2.156285 3.303755 8 H 2.258888 3.250968 2.183336 1.083326 2.792332 9 C 2.529641 1.496826 2.739450 2.875523 3.506288 10 O 3.619920 2.474161 3.331490 3.841020 4.594217 11 O 2.833325 2.296361 3.281753 2.983423 3.728086 12 C 4.259938 3.674040 4.282261 4.171076 5.167307 13 H 4.555973 4.130111 4.053183 4.105225 5.534317 14 H 4.683601 4.261077 5.037157 4.667999 5.452606 15 H 4.842606 3.983253 4.832486 4.913354 5.758587 16 C 3.589903 3.649909 1.458750 2.474312 4.556544 17 O 4.158611 4.239886 2.403117 2.969968 5.137054 18 O 4.500610 4.364729 2.287295 3.573117 5.430531 19 C 5.841419 5.630745 3.642051 4.839640 6.809083 20 H 6.070916 5.642512 4.054490 5.215608 7.102529 21 H 6.491819 6.280628 4.273490 5.545491 7.399769 22 H 6.158887 6.125752 3.954320 4.974493 7.105006 6 7 8 9 10 6 H 0.000000 7 H 3.120393 0.000000 8 H 4.274724 3.147395 0.000000 9 C 2.157421 2.826758 3.613775 0.000000 10 O 2.828068 3.205237 4.610114 1.207609 0.000000 11 O 3.065717 3.758283 3.325449 1.382318 2.261320 12 C 4.353431 4.813239 4.336897 2.425905 2.700646 13 H 4.954669 4.708858 4.160675 2.866309 3.028346 14 H 4.901129 5.650908 4.648250 3.242645 3.687287 15 H 4.453164 5.162005 5.240766 2.594589 2.424111 16 C 4.604711 2.145291 2.874270 3.239314 3.484423 17 O 5.261758 3.258799 2.999409 3.561282 3.819016 18 O 5.136409 2.357586 4.124986 3.950533 3.838458 19 C 6.399444 3.792945 5.226352 4.953347 4.622782 20 H 6.351297 4.166006 5.644519 4.720956 4.176534 21 H 6.956530 4.212661 6.002470 5.734505 5.340224 22 H 7.002886 4.360086 5.134578 5.447081 5.269049 11 12 13 14 15 11 O 0.000000 12 C 1.453613 0.000000 13 H 2.069018 1.096778 0.000000 14 H 2.003767 1.094605 1.816256 0.000000 15 H 2.108419 1.094894 1.808112 1.815878 0.000000 16 C 3.599859 4.131141 3.558238 4.975155 4.654149 17 O 3.493211 3.670049 2.865381 4.410801 4.316814 18 O 4.624662 5.074910 4.501594 6.033269 5.368693 19 C 5.487844 5.588215 4.825658 6.553774 5.793845 20 H 5.246078 5.129024 4.384024 6.133765 5.167917 21 H 6.414814 6.594786 5.881596 7.586652 6.736170 22 H 5.740516 5.749379 4.854251 6.610521 6.102517 16 17 18 19 20 16 C 0.000000 17 O 1.209140 0.000000 18 O 1.373721 2.278102 0.000000 19 C 2.396117 2.700239 1.448853 0.000000 20 H 2.818540 2.923838 2.073698 1.094960 0.000000 21 H 3.229769 3.721073 2.002172 1.094956 1.814540 22 H 2.570728 2.488280 2.100409 1.095552 1.803076 21 22 21 H 0.000000 22 H 1.815544 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2963099 0.7114148 0.5975312 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.1797024083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000201 -0.000159 -0.000029 Rot= 1.000000 0.000006 -0.000036 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.185766341999 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9953 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.28D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.06D-03 Max=1.98D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.32D-04 Max=5.05D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.22D-04 Max=1.50D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.74D-05 Max=3.13D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.46D-06 Max=6.15D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.02D-06 Max=8.26D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 52 RMS=1.77D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 17 RMS=2.95D-08 Max=3.46D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.85D-09 Max=3.10D-08 NDo= 69 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 0.001663700 0.002381062 -0.009061519 2 6 -0.021498602 -0.001664901 0.001193926 3 6 0.006355766 0.001082562 0.004609757 4 6 -0.001235414 -0.005672760 -0.003714749 5 1 0.001402937 0.001031846 -0.001096372 6 1 -0.003598074 -0.000730698 0.001308809 7 1 0.000513198 -0.000171313 0.000304001 8 1 -0.001107859 -0.001228641 -0.000300274 9 6 -0.006936983 0.001407671 -0.002265126 10 8 0.001971497 0.006212893 -0.000129264 11 8 0.000483775 0.000360864 0.000103190 12 6 0.001363667 0.000634054 -0.000360534 13 1 0.000129945 0.000080368 -0.000056361 14 1 0.000133913 -0.000000259 -0.000015115 15 1 0.000131387 0.000058481 -0.000033316 16 6 0.006641550 0.001567108 0.005124097 17 8 0.005664539 -0.001995898 0.003096521 18 8 0.005069301 -0.000438554 0.002648332 19 6 0.002339199 -0.002222793 -0.000955902 20 1 0.000004286 -0.000098297 -0.000113161 21 1 0.000167304 -0.000254982 -0.000155382 22 1 0.000340969 -0.000337814 -0.000131559 ------------------------------------------------------------------- Cartesian Forces: Max 0.021498602 RMS 0.003801054 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 = 0.000000110 at pt 28 Maximum DWI gradient std dev = 0.002156656 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 3.18916 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.643327 1.995359 0.043587 2 6 0 -1.821077 1.048350 -0.906331 3 6 0 0.544077 1.339855 0.070792 4 6 0 -0.456254 1.760934 0.873624 5 1 0 -2.219333 2.912639 0.110976 6 1 0 -2.442720 1.216196 -1.790249 7 1 0 0.589981 1.592977 -1.001536 8 1 0 -0.467091 1.767060 1.957145 9 6 0 -1.421142 -0.387929 -0.769675 10 8 0 -0.932124 -1.172312 -1.546621 11 8 0 -1.921693 -0.797410 0.451780 12 6 0 -1.758358 -2.195517 0.813450 13 1 0 -0.761146 -2.309865 1.255529 14 1 0 -2.552892 -2.349308 1.550539 15 1 0 -1.879053 -2.841547 -0.062232 16 6 0 1.507544 0.314244 0.455339 17 8 0 1.437127 -0.474633 1.368993 18 8 0 2.475415 0.266840 -0.518687 19 6 0 3.509642 -0.732472 -0.343419 20 1 0 3.120228 -1.696879 -0.685811 21 1 0 4.316448 -0.366050 -0.986635 22 1 0 3.816203 -0.787555 0.706914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353057 0.000000 3 C 2.283672 2.575596 0.000000 4 C 1.467330 2.353456 1.350003 0.000000 5 H 1.085232 2.160809 3.179890 2.239755 0.000000 6 H 2.146876 1.093583 3.521324 3.367344 2.557827 7 H 2.498371 2.473638 1.102753 2.153844 3.297187 8 H 2.257732 3.247971 2.182496 1.083592 2.791244 9 C 2.528008 1.497171 2.748402 2.872117 3.508049 10 O 3.615067 2.476197 3.332593 3.832489 4.592533 11 O 2.836136 2.293779 3.285282 2.978354 3.737539 12 C 4.262553 3.672091 4.283877 4.165645 5.176796 13 H 4.558728 4.132155 4.053106 4.100027 5.541738 14 H 4.687680 4.256271 5.038928 4.663496 5.465499 15 H 4.843802 3.980849 4.834602 4.907445 5.766840 16 C 3.594950 3.670527 1.458774 2.474748 4.556298 17 O 4.164944 4.255875 2.403171 2.971203 5.140614 18 O 4.501995 4.384161 2.286682 3.572889 5.425623 19 C 5.843280 5.648430 3.641523 4.840104 6.805473 20 H 6.070922 5.656979 4.053487 5.213400 7.098834 21 H 6.492805 6.298904 4.273061 5.546469 7.393983 22 H 6.163690 6.144268 3.954407 4.977598 7.104525 6 7 8 9 10 6 H 0.000000 7 H 3.156155 0.000000 8 H 4.271946 3.146664 0.000000 9 C 2.158335 2.832378 3.604128 0.000000 10 O 2.836587 3.203239 4.597014 1.207493 0.000000 11 O 3.058230 3.759599 3.310362 1.382092 2.261284 12 C 4.345961 4.812645 4.321738 2.426391 2.701767 13 H 4.953540 4.706597 4.147294 2.868952 3.029077 14 H 4.887312 5.650872 4.632535 3.242107 3.688443 15 H 4.446238 5.161726 5.225971 2.594301 2.426196 16 C 4.632577 2.144659 2.874939 3.251294 3.488506 17 O 5.281376 3.257618 2.999526 3.570872 3.821114 18 O 5.167805 2.355131 4.127801 3.959151 3.839157 19 C 6.428160 3.790151 5.230168 4.961153 4.622817 20 H 6.375906 4.162329 5.643841 4.726989 4.175849 21 H 6.988252 4.210055 6.008181 5.741733 5.339583 22 H 7.030289 4.358238 5.141570 5.456171 5.270015 11 12 13 14 15 11 O 0.000000 12 C 1.453336 0.000000 13 H 2.068913 1.096787 0.000000 14 H 2.003515 1.094641 1.816299 0.000000 15 H 2.108203 1.094870 1.808009 1.815872 0.000000 16 C 3.604921 4.134399 3.559945 4.978063 4.657889 17 O 3.496733 3.671674 2.865895 4.412213 4.318302 18 O 4.626986 5.075689 4.501397 6.034054 5.369526 19 C 5.489623 5.588441 4.825395 6.554049 5.793556 20 H 5.246344 5.128062 4.382877 6.132799 5.166422 21 H 6.416348 6.594734 5.881129 7.586726 6.735491 22 H 5.743574 5.750603 4.854949 6.611819 6.102983 16 17 18 19 20 16 C 0.000000 17 O 1.209152 0.000000 18 O 1.373954 2.278412 0.000000 19 C 2.396253 2.700769 1.448782 0.000000 20 H 2.819148 2.923856 2.073622 1.094970 0.000000 21 H 3.229866 3.721729 2.002231 1.094956 1.814538 22 H 2.570440 2.489231 2.100371 1.095542 1.803035 21 22 21 H 0.000000 22 H 1.815494 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2972985 0.7096604 0.5964253 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.0419404310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000181 -0.000157 -0.000033 Rot= 1.000000 0.000004 -0.000036 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.187470362407 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9953 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.24D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=1.95D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.30D-04 Max=5.05D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.21D-04 Max=1.50D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.70D-05 Max=3.01D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.31D-06 Max=6.05D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.94D-07 Max=8.16D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 52 RMS=1.74D-07 Max=1.33D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 17 RMS=2.88D-08 Max=3.28D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.71D-09 Max=3.19D-08 NDo= 69 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 0.001414423 0.002220904 -0.008577873 2 6 -0.020084556 -0.001543432 0.001296962 3 6 0.005796470 0.000785753 0.004015069 4 6 -0.001369167 -0.005344335 -0.003884934 5 1 0.001281493 0.000926841 -0.001035469 6 1 -0.003304483 -0.000655490 0.001256021 7 1 0.000555410 -0.000088336 0.000286854 8 1 -0.001049338 -0.001157234 -0.000328322 9 6 -0.006989664 0.001334431 -0.002080249 10 8 0.001709954 0.006411225 -0.000203243 11 8 0.000201803 0.000220205 0.000189359 12 6 0.001434138 0.000541068 -0.000320628 13 1 0.000140028 0.000088677 -0.000058249 14 1 0.000146950 -0.000021800 -0.000007156 15 1 0.000142375 0.000049675 -0.000029966 16 6 0.006177388 0.001309266 0.004802228 17 8 0.005830205 -0.001797978 0.003167209 18 8 0.005111684 -0.000351501 0.002848128 19 6 0.002345950 -0.002235273 -0.000929935 20 1 -0.000000695 -0.000094888 -0.000114794 21 1 0.000162209 -0.000253152 -0.000158577 22 1 0.000347424 -0.000344630 -0.000132438 ------------------------------------------------------------------- Cartesian Forces: Max 0.020084556 RMS 0.003612440 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 = 0.000000082 at pt 27 Maximum DWI gradient std dev = 0.002180833 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 3.36633 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.642202 1.997208 0.036433 2 6 0 -1.837757 1.047043 -0.905175 3 6 0 0.548850 1.340412 0.074003 4 6 0 -0.457467 1.756462 0.870206 5 1 0 -2.206980 2.921969 0.100706 6 1 0 -2.475575 1.209937 -1.778280 7 1 0 0.595798 1.592385 -0.998698 8 1 0 -0.477554 1.755532 1.953887 9 6 0 -1.427158 -0.386807 -0.771374 10 8 0 -0.931108 -1.168118 -1.546781 11 8 0 -1.921658 -0.797314 0.451929 12 6 0 -1.757092 -2.195092 0.813190 13 1 0 -0.759656 -2.308910 1.254923 14 1 0 -2.551319 -2.349643 1.550508 15 1 0 -1.877536 -2.841086 -0.062523 16 6 0 1.512668 0.315270 0.459335 17 8 0 1.440938 -0.475730 1.371063 18 8 0 2.478727 0.266643 -0.516788 19 6 0 3.511660 -0.734398 -0.344206 20 1 0 3.120192 -1.697841 -0.686995 21 1 0 4.318086 -0.368632 -0.988272 22 1 0 3.819792 -0.791116 0.705565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351917 0.000000 3 C 2.287684 2.596294 0.000000 4 C 1.468582 2.358061 1.348967 0.000000 5 H 1.085490 2.159506 3.177520 2.238600 0.000000 6 H 2.146506 1.093462 3.548960 3.374304 2.556127 7 H 2.498804 2.495662 1.102896 2.151532 3.291207 8 H 2.256422 3.244433 2.181696 1.083868 2.790299 9 C 2.526326 1.497471 2.757273 2.868569 3.509507 10 O 3.609918 2.478025 3.333158 3.823524 4.590302 11 O 2.839029 2.291381 3.288786 2.973313 3.746709 12 C 4.265200 3.670249 4.285272 4.160176 5.185976 13 H 4.561387 4.134095 4.052692 4.094701 5.548788 14 H 4.691911 4.251709 5.040598 4.659091 5.478174 15 H 4.845024 3.978592 4.836415 4.901431 5.774771 16 C 3.600134 3.690897 1.458884 2.475335 4.556235 17 O 4.171619 4.271994 2.403447 2.972790 5.144460 18 O 4.503661 4.403623 2.286141 3.572751 5.421061 19 C 5.845412 5.666081 3.641150 4.840779 6.802191 20 H 6.071007 5.671265 4.052394 5.211212 7.095201 21 H 6.494017 6.317075 4.272751 5.547601 7.388533 22 H 6.168943 6.162886 3.954914 4.981185 7.104564 6 7 8 9 10 6 H 0.000000 7 H 3.191762 0.000000 8 H 4.268353 3.145864 0.000000 9 C 2.159312 2.839229 3.594219 0.000000 10 O 2.845016 3.201908 4.583462 1.207381 0.000000 11 O 3.051183 3.761990 3.295200 1.381853 2.261311 12 C 4.338913 4.812901 4.306489 2.426849 2.703033 13 H 4.952472 4.704908 4.133742 2.871570 3.029908 14 H 4.874134 5.651759 4.616891 3.241543 3.689753 15 H 4.439850 5.162312 5.211023 2.593993 2.428491 16 C 4.659767 2.144186 2.875591 3.263454 3.492418 17 O 5.300840 3.256859 2.999805 3.581049 3.823587 18 O 5.198680 2.352712 4.130451 3.968343 3.840104 19 C 6.456314 3.787417 5.234005 4.969428 4.623039 20 H 6.399897 4.158763 5.643033 4.733320 4.175269 21 H 7.019246 4.207271 6.013862 5.749365 5.339022 22 H 7.057290 4.356573 5.148874 5.465830 5.271266 11 12 13 14 15 11 O 0.000000 12 C 1.453057 0.000000 13 H 2.068809 1.096796 0.000000 14 H 2.003265 1.094678 1.816339 0.000000 15 H 2.107987 1.094846 1.807907 1.815865 0.000000 16 C 3.610055 4.137447 3.561283 4.980805 4.661373 17 O 3.500754 3.673530 2.866470 4.413827 4.319994 18 O 4.629666 5.076529 4.501061 6.034901 5.370415 19 C 5.491697 5.588644 4.824981 6.554287 5.793178 20 H 5.246747 5.126960 4.381514 6.131664 5.164712 21 H 6.418128 6.594621 5.880482 7.586735 6.734670 22 H 5.747053 5.751902 4.855598 6.613168 6.103432 16 17 18 19 20 16 C 0.000000 17 O 1.209163 0.000000 18 O 1.374209 2.278619 0.000000 19 C 2.396549 2.701286 1.448729 0.000000 20 H 2.819720 2.923876 2.073558 1.094978 0.000000 21 H 3.230118 3.722353 2.002277 1.094957 1.814530 22 H 2.570513 2.490241 2.100346 1.095527 1.803002 21 22 21 H 0.000000 22 H 1.815455 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2983465 0.7078529 0.5952837 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.9008563565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000160 -0.000157 -0.000039 Rot= 1.000000 0.000003 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.189077585287 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9952 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.20D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=1.98D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.28D-04 Max=5.04D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.19D-04 Max=1.50D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.66D-05 Max=2.90D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.16D-06 Max=5.96D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.71D-07 Max=8.06D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 51 RMS=1.71D-07 Max=1.29D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 17 RMS=2.82D-08 Max=3.11D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.59D-09 Max=3.30D-08 NDo= 69 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 0.001162339 0.002049097 -0.008092021 2 6 -0.018702521 -0.001409477 0.001357052 3 6 0.005279534 0.000515322 0.003456077 4 6 -0.001454352 -0.005039406 -0.004025029 5 1 0.001164497 0.000828951 -0.000973436 6 1 -0.003020322 -0.000583150 0.001192576 7 1 0.000582375 -0.000025948 0.000266282 8 1 -0.000988269 -0.001090486 -0.000351932 9 6 -0.006970523 0.001273484 -0.001879276 10 8 0.001420520 0.006572447 -0.000274586 11 8 -0.000088637 0.000079372 0.000264278 12 6 0.001502818 0.000444954 -0.000281804 13 1 0.000149872 0.000097171 -0.000060101 14 1 0.000159871 -0.000043472 0.000000635 15 1 0.000153282 0.000040497 -0.000026625 16 6 0.005727775 0.001068780 0.004480391 17 8 0.005953459 -0.001593268 0.003228693 18 8 0.005132442 -0.000261893 0.003021291 19 6 0.002334482 -0.002232977 -0.000895169 20 1 -0.000005928 -0.000090849 -0.000115153 21 1 0.000156405 -0.000250149 -0.000160040 22 1 0.000350882 -0.000349002 -0.000132105 ------------------------------------------------------------------- Cartesian Forces: Max 0.018702521 RMS 0.003429722 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 = 0.000000060 at pt 27 Maximum DWI gradient std dev = 0.002196997 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 3.54350 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.641235 1.999013 0.029284 2 6 0 -1.854222 1.045781 -0.903914 3 6 0 0.553465 1.340766 0.076915 4 6 0 -0.458814 1.751983 0.866465 5 1 0 -2.195095 2.930835 0.090482 6 1 0 -2.507417 1.204051 -1.766273 7 1 0 0.602196 1.592339 -0.995925 8 1 0 -0.487988 1.743998 1.950196 9 6 0 -1.433499 -0.385663 -0.772988 10 8 0 -0.930236 -1.163570 -1.547000 11 8 0 -1.921822 -0.797309 0.452135 12 6 0 -1.755687 -2.194730 0.812949 13 1 0 -0.757968 -2.307803 1.254259 14 1 0 -2.549510 -2.350234 1.550557 15 1 0 -1.875807 -2.840698 -0.062795 16 6 0 1.517707 0.316148 0.463285 17 8 0 1.445054 -0.476752 1.373298 18 8 0 2.482250 0.266495 -0.514663 19 6 0 3.513784 -0.736434 -0.345006 20 1 0 3.120095 -1.698817 -0.688250 21 1 0 4.319760 -0.371335 -0.990018 22 1 0 3.823625 -0.794931 0.704145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350879 0.000000 3 C 2.291782 2.616485 0.000000 4 C 1.469699 2.362229 1.348034 0.000000 5 H 1.085724 2.158344 3.175387 2.237524 0.000000 6 H 2.146221 1.093333 3.575616 3.380579 2.554773 7 H 2.499884 2.518170 1.103018 2.149355 3.285831 8 H 2.254975 3.240377 2.180917 1.084153 2.789504 9 C 2.524574 1.497725 2.766029 2.864847 3.510665 10 O 3.604458 2.479624 3.333191 3.814118 4.587522 11 O 2.841997 2.289196 3.292294 2.968324 3.755599 12 C 4.267870 3.668547 4.286451 4.154670 5.194849 13 H 4.563922 4.135941 4.051919 4.089222 5.555451 14 H 4.696295 4.247443 5.042178 4.654802 5.490640 15 H 4.846267 3.976514 4.837926 4.895316 5.782390 16 C 3.605455 3.710997 1.459071 2.476048 4.556366 17 O 4.178632 4.288242 2.403937 2.974702 5.148587 18 O 4.505622 4.423097 2.285659 3.572680 5.416868 19 C 5.847819 5.683674 3.640916 4.841633 6.799250 20 H 6.071167 5.685345 4.051189 5.209007 7.091639 21 H 6.495460 6.335115 4.272543 5.548854 7.383437 22 H 6.174646 6.181586 3.955827 4.985218 7.105132 6 7 8 9 10 6 H 0.000000 7 H 3.227056 0.000000 8 H 4.264009 3.145017 0.000000 9 C 2.160349 2.847147 3.584016 0.000000 10 O 2.853280 3.201103 4.569454 1.207272 0.000000 11 O 3.044618 3.765363 3.279985 1.381607 2.261399 12 C 4.332343 4.813889 4.291150 2.427287 2.704444 13 H 4.951495 4.703666 4.119989 2.874142 3.030840 14 H 4.861695 5.653469 4.601339 3.240969 3.691216 15 H 4.434046 5.163628 5.195922 2.593686 2.430993 16 C 4.686248 2.143856 2.876191 3.275748 3.496174 17 O 5.320153 3.256496 3.000199 3.591783 3.826468 18 O 5.228987 2.350336 4.132899 3.978081 3.841336 19 C 6.483852 3.784736 5.237812 4.978134 4.623478 20 H 6.423213 4.155260 5.642042 4.739912 4.174820 21 H 7.049451 4.204323 6.019463 5.757369 5.338570 22 H 7.083853 4.355100 5.156433 5.476018 5.272830 11 12 13 14 15 11 O 0.000000 12 C 1.452781 0.000000 13 H 2.068708 1.096806 0.000000 14 H 2.003023 1.094716 1.816375 0.000000 15 H 2.107774 1.094820 1.807809 1.815857 0.000000 16 C 3.615283 4.140276 3.562226 4.983373 4.664588 17 O 3.505303 3.675619 2.867092 4.415642 4.321888 18 O 4.632734 5.077429 4.500567 6.035811 5.371358 19 C 5.494083 5.588812 4.824387 6.554468 5.792691 20 H 5.247296 5.125698 4.379906 6.130336 5.162763 21 H 6.420172 6.594431 5.879626 7.586662 6.733688 22 H 5.750971 5.753260 4.856171 6.614547 6.103842 16 17 18 19 20 16 C 0.000000 17 O 1.209171 0.000000 18 O 1.374478 2.278725 0.000000 19 C 2.396995 2.701786 1.448693 0.000000 20 H 2.820242 2.923899 2.073507 1.094984 0.000000 21 H 3.230515 3.722944 2.002307 1.094959 1.814517 22 H 2.570946 2.491305 2.100334 1.095509 1.802978 21 22 21 H 0.000000 22 H 1.815426 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2994554 0.7059935 0.5941077 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.7567712151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000139 -0.000158 -0.000045 Rot= 1.000000 0.000002 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.190591486194 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9952 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.16D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=2.00D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.26D-04 Max=5.03D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.18D-04 Max=1.49D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.62D-05 Max=2.79D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.03D-06 Max=5.87D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.48D-07 Max=7.98D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 51 RMS=1.69D-07 Max=1.24D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 17 RMS=2.77D-08 Max=2.95D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.50D-09 Max=3.36D-08 NDo= 69 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 0.000916846 0.001871550 -0.007607360 2 6 -0.017365016 -0.001267598 0.001378855 3 6 0.004803093 0.000268419 0.002932873 4 6 -0.001497534 -0.004758827 -0.004133097 5 1 0.001053390 0.000738516 -0.000910680 6 1 -0.002749136 -0.000514656 0.001121243 7 1 0.000596363 0.000018747 0.000243450 8 1 -0.000925379 -0.001027833 -0.000371037 9 6 -0.006890332 0.001223382 -0.001669006 10 8 0.001110660 0.006693191 -0.000342108 11 8 -0.000382056 -0.000059150 0.000326568 12 6 0.001569420 0.000348546 -0.000245603 13 1 0.000159372 0.000105835 -0.000061968 14 1 0.000172540 -0.000064792 0.000008046 15 1 0.000164037 0.000031179 -0.000023415 16 6 0.005299976 0.000849657 0.004164715 17 8 0.006033510 -0.001384191 0.003280109 18 8 0.005133045 -0.000171643 0.003164962 19 6 0.002306865 -0.002216827 -0.000852085 20 1 -0.000011291 -0.000086279 -0.000114200 21 1 0.000150221 -0.000246254 -0.000159705 22 1 0.000351405 -0.000350972 -0.000130557 ------------------------------------------------------------------- Cartesian Forces: Max 0.017365016 RMS 0.003254155 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 = 0.000000042 at pt 26 Maximum DWI gradient std dev = 0.002203589 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 3.72067 # 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 -1.640440 2.000760 0.022158 2 6 0 -1.870445 1.044578 -0.902574 3 6 0 0.557925 1.340913 0.079518 4 6 0 -0.460272 1.747485 0.862401 5 1 0 -2.183698 2.939239 0.080344 6 1 0 -2.538186 1.198553 -1.754330 7 1 0 0.609094 1.592721 -0.993257 8 1 0 -0.498344 1.732444 1.946076 9 6 0 -1.440135 -0.384491 -0.774496 10 8 0 -0.929540 -1.158665 -1.547280 11 8 0 -1.922209 -0.797402 0.452394 12 6 0 -1.754130 -2.194438 0.812726 13 1 0 -0.756066 -2.306525 1.253531 14 1 0 -2.547444 -2.351106 1.550693 15 1 0 -1.873847 -2.840394 -0.063049 16 6 0 1.522659 0.316879 0.467182 17 8 0 1.449470 -0.477685 1.375707 18 8 0 2.485986 0.266403 -0.512311 19 6 0 3.516007 -0.738575 -0.345810 20 1 0 3.119929 -1.699801 -0.689566 21 1 0 4.321468 -0.374158 -0.991859 22 1 0 3.827688 -0.798994 0.702664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349932 0.000000 3 C 2.295974 2.636152 0.000000 4 C 1.470698 2.365968 1.347194 0.000000 5 H 1.085936 2.157312 3.173506 2.236535 0.000000 6 H 2.146019 1.093195 3.601273 3.386198 2.553758 7 H 2.501593 2.541023 1.103120 2.147316 3.281069 8 H 2.253405 3.235835 2.180146 1.084447 2.788858 9 C 2.522737 1.497934 2.774635 2.860923 3.511526 10 O 3.598678 2.480973 3.332703 3.804272 4.584200 11 O 2.845033 2.287249 3.295829 2.963413 3.764211 12 C 4.270552 3.667016 4.287411 4.149131 5.203417 13 H 4.566301 4.137696 4.050763 4.083562 5.561704 14 H 4.700831 4.243526 5.043676 4.650642 5.502907 15 H 4.847526 3.974647 4.839128 4.889098 5.789709 16 C 3.610913 3.730808 1.459329 2.476862 4.556698 17 O 4.185968 4.304612 2.404632 2.976907 5.152984 18 O 4.507887 4.442562 2.285225 3.572657 5.413062 19 C 5.850496 5.701183 3.640800 4.842630 6.796658 20 H 6.071393 5.699195 4.049851 5.206748 7.088153 21 H 6.497139 6.352997 4.272420 5.550197 7.378713 22 H 6.180787 6.200344 3.957128 4.989656 7.106224 6 7 8 9 10 6 H 0.000000 7 H 3.261897 0.000000 8 H 4.258991 3.144141 0.000000 9 C 2.161439 2.855969 3.573498 0.000000 10 O 2.861308 3.200697 4.554994 1.207166 0.000000 11 O 3.038568 3.769627 3.264751 1.381358 2.261548 12 C 4.326304 4.815493 4.275731 2.427710 2.705994 13 H 4.950632 4.702748 4.106009 2.876641 3.031868 14 H 4.850087 5.655898 4.585904 3.240403 3.692827 15 H 4.428868 5.165539 5.180679 2.593400 2.433695 16 C 4.711998 2.143655 2.876700 3.288135 3.499795 17 O 5.339317 3.256502 3.000661 3.603036 3.829788 18 O 5.258690 2.348011 4.135114 3.988337 3.842889 19 C 6.510733 3.782099 5.241535 4.987233 4.624165 20 H 6.445808 4.151773 5.640816 4.746729 4.174530 21 H 7.078816 4.201230 6.024933 5.765711 5.338261 22 H 7.109948 4.353825 5.164184 5.486690 5.274735 11 12 13 14 15 11 O 0.000000 12 C 1.452515 0.000000 13 H 2.068614 1.096816 0.000000 14 H 2.002792 1.094754 1.816405 0.000000 15 H 2.107566 1.094794 1.807715 1.815847 0.000000 16 C 3.620629 4.142881 3.562749 4.985767 4.667523 17 O 3.510405 3.677939 2.867746 4.417651 4.323985 18 O 4.636219 5.078391 4.499896 6.036784 5.372353 19 C 5.496798 5.588926 4.823585 6.554573 5.792075 20 H 5.248005 5.124256 4.378022 6.128791 5.160550 21 H 6.422500 6.594152 5.878534 7.586491 6.732528 22 H 5.755341 5.754656 4.856635 6.615928 6.104190 16 17 18 19 20 16 C 0.000000 17 O 1.209176 0.000000 18 O 1.374756 2.278738 0.000000 19 C 2.397577 2.702270 1.448671 0.000000 20 H 2.820697 2.923928 2.073466 1.094990 0.000000 21 H 3.231047 3.723501 2.002318 1.094963 1.814499 22 H 2.571727 2.492418 2.100333 1.095487 1.802965 21 22 21 H 0.000000 22 H 1.815409 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3006259 0.7040837 0.5928993 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.6100293228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000118 -0.000161 -0.000052 Rot= 1.000000 0.000001 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.192016187396 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9952 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=2.01D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.25D-04 Max=5.01D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.17D-04 Max=1.49D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.58D-05 Max=2.69D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.90D-06 Max=5.79D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.27D-07 Max=7.90D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 51 RMS=1.67D-07 Max=1.18D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 17 RMS=2.72D-08 Max=2.82D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.42D-09 Max=3.38D-08 NDo= 69 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 0.000685652 0.001693344 -0.007127120 2 6 -0.016081925 -0.001121773 0.001368300 3 6 0.004364876 0.000042492 0.002445631 4 6 -0.001504792 -0.004502338 -0.004208077 5 1 0.000949261 0.000655682 -0.000847702 6 1 -0.002493504 -0.000450621 0.001044753 7 1 0.000599433 0.000048513 0.000219283 8 1 -0.000861411 -0.000968782 -0.000385633 9 6 -0.006760162 0.001182230 -0.001456197 10 8 0.000787988 0.006770687 -0.000404830 11 8 -0.000673311 -0.000193032 0.000375271 12 6 0.001633561 0.000254567 -0.000213432 13 1 0.000168422 0.000114657 -0.000063912 14 1 0.000184832 -0.000085334 0.000014885 15 1 0.000174570 0.000021951 -0.000020447 16 6 0.004899059 0.000654637 0.003859742 17 8 0.006070684 -0.001172710 0.003320528 18 8 0.005114926 -0.000082621 0.003277509 19 6 0.002265408 -0.002187947 -0.000801237 20 1 -0.000016637 -0.000081286 -0.000111934 21 1 0.000143942 -0.000241698 -0.000157570 22 1 0.000349129 -0.000350617 -0.000127810 ------------------------------------------------------------------- Cartesian Forces: Max 0.016081925 RMS 0.003086588 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 = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.002199912 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 3.89784 # 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 -1.639822 2.002437 0.015075 2 6 0 -1.886401 1.043450 -0.901177 3 6 0 0.562234 1.340844 0.081800 4 6 0 -0.461815 1.742956 0.858022 5 1 0 -2.172800 2.947185 0.070337 6 1 0 -2.567836 1.193455 -1.742545 7 1 0 0.616410 1.593418 -0.990732 8 1 0 -0.508566 1.720865 1.941541 9 6 0 -1.447036 -0.383281 -0.775880 10 8 0 -0.929052 -1.153408 -1.547626 11 8 0 -1.922844 -0.797603 0.452701 12 6 0 -1.752410 -2.194222 0.812520 13 1 0 -0.753934 -2.305058 1.252734 14 1 0 -2.545100 -2.352278 1.550919 15 1 0 -1.871636 -2.840182 -0.063284 16 6 0 1.527525 0.317467 0.471016 17 8 0 1.454177 -0.478512 1.378294 18 8 0 2.489938 0.266374 -0.509737 19 6 0 3.518322 -0.740816 -0.346609 20 1 0 3.119687 -1.700786 -0.690930 21 1 0 4.323208 -0.377101 -0.993779 22 1 0 3.831964 -0.803295 0.701133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349065 0.000000 3 C 2.300263 2.655278 0.000000 4 C 1.471595 2.369290 1.346436 0.000000 5 H 1.086125 2.156403 3.171888 2.235640 0.000000 6 H 2.145901 1.093049 3.625920 3.391198 2.553070 7 H 2.503903 2.564089 1.103202 2.145419 3.276927 8 H 2.251731 3.230846 2.179372 1.084752 2.788358 9 C 2.520799 1.498099 2.783053 2.856778 3.512096 10 O 3.592575 2.482056 3.331705 3.793992 4.580348 11 O 2.848130 2.285561 3.299414 2.958603 3.772548 12 C 4.273236 3.665683 4.288149 4.143559 5.211682 13 H 4.568492 4.139363 4.049196 4.077690 5.567523 14 H 4.705517 4.240003 5.045095 4.646626 5.514984 15 H 4.848798 3.973019 4.840016 4.882782 5.796739 16 C 3.616503 3.750314 1.459650 2.477754 4.557233 17 O 4.193603 4.321090 2.405518 2.979367 5.157627 18 O 4.510462 4.461997 2.284829 3.572661 5.409655 19 C 5.853436 5.718582 3.640783 4.843733 6.794415 20 H 6.071675 5.712789 4.048357 5.204399 7.084743 21 H 6.499055 6.370697 4.272368 5.551599 7.374371 22 H 6.187347 6.219129 3.958793 4.994452 7.107827 6 7 8 9 10 6 H 0.000000 7 H 3.296152 0.000000 8 H 4.253380 3.143252 0.000000 9 C 2.162575 2.865538 3.562658 0.000000 10 O 2.869037 3.200568 4.540104 1.207061 0.000000 11 O 3.033057 3.774691 3.249540 1.381111 2.261754 12 C 4.320837 4.817597 4.260252 2.428122 2.707674 13 H 4.949903 4.702032 4.091787 2.879044 3.032982 14 H 4.839385 5.658945 4.570619 3.239859 3.694575 15 H 4.424347 5.167915 5.165311 2.593153 2.436584 16 C 4.737002 2.143569 2.877088 3.300577 3.503307 17 O 5.358330 3.256844 3.001144 3.614771 3.833572 18 O 5.287757 2.345743 4.137068 3.999081 3.844800 19 C 6.536923 3.779502 5.245124 4.996688 4.625128 20 H 6.467646 4.148260 5.639310 4.753735 4.174426 21 H 7.107304 4.198012 6.030224 5.774360 5.338130 22 H 7.135546 4.352750 5.172059 5.497802 5.277004 11 12 13 14 15 11 O 0.000000 12 C 1.452261 0.000000 13 H 2.068532 1.096826 0.000000 14 H 2.002573 1.094793 1.816431 0.000000 15 H 2.107367 1.094766 1.807628 1.815835 0.000000 16 C 3.626123 4.145260 3.562833 4.987986 4.670174 17 O 3.516079 3.680484 2.868412 4.419844 4.326276 18 O 4.640149 5.079411 4.499030 6.037818 5.373392 19 C 5.499856 5.588970 4.822544 6.554580 5.791309 20 H 5.248881 5.122614 4.375833 6.127001 5.158049 21 H 6.425130 6.593768 5.877177 7.586203 6.731172 22 H 5.760171 5.756068 4.856956 6.617283 6.104449 16 17 18 19 20 16 C 0.000000 17 O 1.209180 0.000000 18 O 1.375037 2.278665 0.000000 19 C 2.398280 2.702737 1.448660 0.000000 20 H 2.821072 2.923964 2.073435 1.094994 0.000000 21 H 3.231701 3.724024 2.002308 1.094970 1.814476 22 H 2.572839 2.493573 2.100341 1.095462 1.802961 21 22 21 H 0.000000 22 H 1.815403 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3018582 0.7021258 0.5916605 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.4610003449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000096 -0.000164 -0.000060 Rot= 1.000000 0.000001 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.193356260915 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=2.01D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.24D-04 Max=4.99D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.15D-04 Max=1.48D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.55D-05 Max=2.60D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.77D-06 Max=5.71D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.07D-07 Max=7.82D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.65D-07 Max=1.12D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 17 RMS=2.68D-08 Max=2.90D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.36D-09 Max=3.38D-08 NDo= 69 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 0.000474709 0.001518687 -0.006654334 2 6 -0.014860884 -0.000975417 0.001332046 3 6 0.003962527 -0.000164472 0.001994562 4 6 -0.001481734 -0.004268764 -0.004249730 5 1 0.000852893 0.000580436 -0.000785081 6 1 -0.002255158 -0.000391357 0.000965685 7 1 0.000593417 0.000065889 0.000194498 8 1 -0.000797101 -0.000912917 -0.000395784 9 6 -0.006590922 0.001147847 -0.001247212 10 8 0.000459965 0.006803015 -0.000461983 11 8 -0.000957709 -0.000320201 0.000409785 12 6 0.001694778 0.000165541 -0.000186492 13 1 0.000176919 0.000123619 -0.000065992 14 1 0.000196636 -0.000104732 0.000020988 15 1 0.000184800 0.000013037 -0.000017827 16 6 0.004528143 0.000485188 0.003568620 17 8 0.006066378 -0.000960459 0.003349053 18 8 0.005079519 0.000003373 0.003358422 19 6 0.002212557 -0.002147610 -0.000743252 20 1 -0.000021803 -0.000075980 -0.000108391 21 1 0.000137807 -0.000236666 -0.000153681 22 1 0.000344263 -0.000348057 -0.000123901 ------------------------------------------------------------------- Cartesian Forces: Max 0.014860884 RMS 0.002927518 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 = 0.000000017 at pt 24 Maximum DWI gradient std dev = 0.002185942 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 4.07501 # 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 -1.639384 2.004034 0.008059 2 6 0 -1.902065 1.042410 -0.899746 3 6 0 0.566393 1.340553 0.083751 4 6 0 -0.463418 1.738387 0.853338 5 1 0 -2.162406 2.954681 0.060510 6 1 0 -2.596336 1.188768 -1.731001 7 1 0 0.624063 1.594322 -0.988382 8 1 0 -0.518597 1.709265 1.936609 9 6 0 -1.454172 -0.382027 -0.777126 10 8 0 -0.928802 -1.147812 -1.548039 11 8 0 -1.923750 -0.797917 0.453051 12 6 0 -1.750516 -2.194086 0.812327 13 1 0 -0.751558 -2.303381 1.251860 14 1 0 -2.542460 -2.353770 1.551235 15 1 0 -1.869153 -2.840071 -0.063503 16 6 0 1.532309 0.317920 0.474783 17 8 0 1.459162 -0.479216 1.381063 18 8 0 2.494103 0.266412 -0.506945 19 6 0 3.520720 -0.743148 -0.347391 20 1 0 3.119363 -1.701766 -0.692327 21 1 0 4.324981 -0.380161 -0.995760 22 1 0 3.836433 -0.807822 0.699566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348270 0.000000 3 C 2.304645 2.673844 0.000000 4 C 1.472401 2.372213 1.345751 0.000000 5 H 1.086293 2.155609 3.170535 2.234840 0.000000 6 H 2.145867 1.092894 3.649550 3.395619 2.552696 7 H 2.506781 2.587236 1.103265 2.143666 3.273402 8 H 2.249969 3.225460 2.178585 1.085066 2.787995 9 C 2.518751 1.498220 2.791250 2.852396 3.512385 10 O 3.586154 2.482860 3.330212 3.783297 4.575987 11 O 2.851283 2.284149 3.303067 2.953919 3.780614 12 C 4.275911 3.664569 4.288655 4.137952 5.219645 13 H 4.570460 4.140941 4.047188 4.071576 5.572883 14 H 4.710350 4.236916 5.046434 4.642760 5.526876 15 H 4.850079 3.971655 4.840577 4.876368 5.803493 16 C 3.622216 3.769502 1.460027 2.478700 4.557965 17 O 4.201507 4.337659 2.406578 2.982041 5.162486 18 O 4.513344 4.481379 2.284463 3.572676 5.406651 19 C 5.856623 5.735845 3.640844 4.844907 6.792514 20 H 6.071999 5.726104 4.046685 5.201928 7.081408 21 H 6.501206 6.388194 4.272375 5.553032 7.370418 22 H 6.194295 6.237910 3.960797 4.999555 7.109915 6 7 8 9 10 6 H 0.000000 7 H 3.329704 0.000000 8 H 4.247267 3.142364 0.000000 9 C 2.163750 2.875700 3.551501 0.000000 10 O 2.876413 3.200610 4.524813 1.206958 0.000000 11 O 3.028097 3.780461 3.234403 1.380870 2.262014 12 C 4.315974 4.820085 4.244737 2.428526 2.709470 13 H 4.949320 4.701394 4.077313 2.881328 3.034170 14 H 4.829653 5.662504 4.555523 3.239352 3.696447 15 H 4.420507 5.170626 5.149846 2.592961 2.439641 16 C 4.761257 2.143586 2.877323 3.313046 3.506744 17 O 5.377190 3.257487 3.001602 3.626947 3.837842 18 O 5.316166 2.343539 4.138737 4.010281 3.847102 19 C 6.562397 3.776937 5.248530 5.006460 4.626398 20 H 6.488701 4.144679 5.637481 4.760896 4.174536 21 H 7.134896 4.194690 6.035290 5.783287 5.338215 22 H 7.160625 4.351872 5.179989 5.509304 5.279659 11 12 13 14 15 11 O 0.000000 12 C 1.452025 0.000000 13 H 2.068465 1.096837 0.000000 14 H 2.002371 1.094833 1.816450 0.000000 15 H 2.107179 1.094737 1.807549 1.815822 0.000000 16 C 3.631791 4.147415 3.562460 4.990032 4.672538 17 O 3.522339 3.683242 2.869069 4.422204 4.328752 18 O 4.644547 5.080485 4.497950 6.038910 5.374467 19 C 5.503268 5.588926 4.821233 6.554467 5.790373 20 H 5.249935 5.120751 4.373309 6.124942 5.155236 21 H 6.428079 6.593266 5.875527 7.585779 6.729603 22 H 5.765464 5.757469 4.857097 6.618578 6.104591 16 17 18 19 20 16 C 0.000000 17 O 1.209182 0.000000 18 O 1.375315 2.278517 0.000000 19 C 2.399086 2.703190 1.448659 0.000000 20 H 2.821351 2.924011 2.073413 1.094996 0.000000 21 H 3.232465 3.724515 2.002276 1.094978 1.814449 22 H 2.574260 2.494762 2.100357 1.095435 1.802968 21 22 21 H 0.000000 22 H 1.815407 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3031517 0.7001227 0.5903935 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.3100732660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000074 -0.000168 -0.000067 Rot= 1.000000 0.000000 -0.000034 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.194616577406 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.00D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.96D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.14D-04 Max=1.48D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.52D-05 Max=2.51D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.66D-06 Max=5.63D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.87D-07 Max=7.75D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.64D-07 Max=1.07D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 17 RMS=2.64D-08 Max=2.96D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.30D-09 Max=3.36D-08 NDo= 69 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 0.000288229 0.001350884 -0.006191795 2 6 -0.013707491 -0.000831409 0.001276985 3 6 0.003593790 -0.000353905 0.001579815 4 6 -0.001433521 -0.004056236 -0.004258580 5 1 0.000764787 0.000512625 -0.000723431 6 1 -0.002035093 -0.000336943 0.000886362 7 1 0.000579942 0.000073172 0.000169651 8 1 -0.000733168 -0.000859881 -0.000401628 9 6 -0.006392930 0.001117969 -0.001047715 10 8 0.000133575 0.006789309 -0.000513006 11 8 -0.001231115 -0.000438901 0.000429829 12 6 0.001752543 0.000083679 -0.000165744 13 1 0.000184761 0.000132699 -0.000068257 14 1 0.000207856 -0.000122682 0.000026225 15 1 0.000194649 0.000004640 -0.000015640 16 6 0.004188655 0.000341631 0.003293201 17 8 0.006022975 -0.000748901 0.003364994 18 8 0.005028279 0.000084651 0.003408210 19 6 0.002150818 -0.002097190 -0.000678814 20 1 -0.000026617 -0.000070476 -0.000103643 21 1 0.000132006 -0.000231293 -0.000148134 22 1 0.000337068 -0.000343443 -0.000118886 ------------------------------------------------------------------- Cartesian Forces: Max 0.013707491 RMS 0.002777133 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 = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.002162278 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 4.25217 # 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 -1.639120 2.005542 0.001132 2 6 0 -1.917414 1.041469 -0.898301 3 6 0 0.570403 1.340032 0.085362 4 6 0 -0.465055 1.733766 0.848369 5 1 0 -2.152506 2.961738 0.050908 6 1 0 -2.623671 1.184497 -1.719766 7 1 0 0.631972 1.595330 -0.986238 8 1 0 -0.528379 1.697652 1.931306 9 6 0 -1.461517 -0.380726 -0.778225 10 8 0 -0.928820 -1.141896 -1.548520 11 8 0 -1.924946 -0.798352 0.453434 12 6 0 -1.748437 -2.194033 0.812142 13 1 0 -0.748926 -2.301472 1.250898 14 1 0 -2.539503 -2.355596 1.551639 15 1 0 -1.866380 -2.840066 -0.063710 16 6 0 1.537017 0.318249 0.478476 17 8 0 1.464408 -0.479780 1.384014 18 8 0 2.498480 0.266522 -0.503947 19 6 0 3.523194 -0.745563 -0.348143 20 1 0 3.118955 -1.702733 -0.693740 21 1 0 4.326789 -0.383338 -0.997778 22 1 0 3.841071 -0.812557 0.697981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347540 0.000000 3 C 2.309110 2.691833 0.000000 4 C 1.473127 2.374759 1.345131 0.000000 5 H 1.086440 2.154924 3.169440 2.234133 0.000000 6 H 2.145914 1.092731 3.672164 3.399506 2.552620 7 H 2.510186 2.610338 1.103311 2.142058 3.270483 8 H 2.248135 3.219731 2.177779 1.085388 2.787758 9 C 2.516588 1.498300 2.799194 2.847775 3.512406 10 O 3.579430 2.483383 3.328244 3.772213 4.571148 11 O 2.854486 2.283021 3.306800 2.949386 3.788414 12 C 4.278565 3.663693 4.288921 4.132310 5.227305 13 H 4.572169 4.142424 4.044707 4.065189 5.577758 14 H 4.715324 4.234295 5.047688 4.639053 5.538591 15 H 4.851368 3.970575 4.840801 4.869861 5.809986 16 C 3.628038 3.788358 1.460453 2.479678 4.558885 17 O 4.209641 4.354295 2.407792 2.984884 5.167522 18 O 4.516529 4.500687 2.284117 3.572688 5.404047 19 C 5.860039 5.752945 3.640963 4.846116 6.790942 20 H 6.072350 5.739120 4.044816 5.199303 7.078142 21 H 6.503587 6.405470 4.272428 5.554472 7.366854 22 H 6.201595 6.256651 3.963107 5.004907 7.112452 6 7 8 9 10 6 H 0.000000 7 H 3.362448 0.000000 8 H 4.240743 3.141488 0.000000 9 C 2.164954 2.886306 3.540050 0.000000 10 O 2.883392 3.200725 4.509166 1.206856 0.000000 11 O 3.023690 3.786845 3.219400 1.380637 2.262324 12 C 4.311734 4.822840 4.229217 2.428923 2.711363 13 H 4.948888 4.700715 4.062584 2.883468 3.035411 14 H 4.820937 5.666470 4.540659 3.238893 3.698426 15 H 4.417366 5.173544 5.134318 2.592836 2.442839 16 C 4.784765 2.143695 2.877382 3.325518 3.510141 17 O 5.395893 3.258393 3.001989 3.639522 3.842616 18 O 5.343905 2.341407 4.140105 4.021906 3.849826 19 C 6.587141 3.774402 5.251707 5.016514 4.628002 20 H 6.508961 4.140997 5.635293 4.768182 4.174885 21 H 7.161583 4.191293 6.040092 5.792469 5.338553 22 H 7.185167 4.351188 5.187903 5.521150 5.282716 11 12 13 14 15 11 O 0.000000 12 C 1.451810 0.000000 13 H 2.068416 1.096847 0.000000 14 H 2.002185 1.094872 1.816464 0.000000 15 H 2.107004 1.094708 1.807479 1.815807 0.000000 16 C 3.637666 4.149350 3.561616 4.991908 4.674616 17 O 3.529190 3.686200 2.869691 4.424713 4.331397 18 O 4.649433 5.081607 4.496634 6.040051 5.375566 19 C 5.507044 5.588776 4.819625 6.554210 5.789245 20 H 5.251176 5.118648 4.370423 6.122589 5.152090 21 H 6.431364 6.592632 5.873556 7.585203 6.727804 22 H 5.771218 5.758829 4.857021 6.619775 6.104586 16 17 18 19 20 16 C 0.000000 17 O 1.209183 0.000000 18 O 1.375588 2.278305 0.000000 19 C 2.399978 2.703629 1.448664 0.000000 20 H 2.821522 2.924073 2.073397 1.094998 0.000000 21 H 3.233323 3.724979 2.002224 1.094988 1.814417 22 H 2.575960 2.495979 2.100380 1.095405 1.802985 21 22 21 H 0.000000 22 H 1.815421 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3045051 0.6980780 0.5891007 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.1576491582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000051 -0.000173 -0.000075 Rot= 1.000000 -0.000001 -0.000033 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.195802124145 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.16D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.05D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.93D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.13D-04 Max=1.48D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.50D-05 Max=2.43D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.62D-06 Max=5.56D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.68D-07 Max=7.68D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 51 RMS=1.62D-07 Max=1.08D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 17 RMS=2.61D-08 Max=3.00D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.28D-09 Max=3.33D-08 NDo= 69 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 0.000128777 0.001192350 -0.005742017 2 6 -0.012625501 -0.000692127 0.001209780 3 6 0.003256547 -0.000526681 0.001201383 4 6 -0.001364852 -0.003862327 -0.004235895 5 1 0.000685174 0.000451965 -0.000663358 6 1 -0.001833681 -0.000287284 0.000808786 7 1 0.000560444 0.000072403 0.000145159 8 1 -0.000670279 -0.000809394 -0.000403375 9 6 -0.006175511 0.001090406 -0.000862464 10 8 -0.000184975 0.006729926 -0.000557522 11 8 -0.001490033 -0.000547780 0.000435453 12 6 0.001806281 0.000010787 -0.000151845 13 1 0.000191851 0.000141864 -0.000070745 14 1 0.000218400 -0.000138946 0.000030503 15 1 0.000204034 -0.000003067 -0.000013951 16 6 0.003880583 0.000223225 0.003034418 17 8 0.005943713 -0.000539368 0.003367848 18 8 0.004962725 0.000159684 0.003428197 19 6 0.002082676 -0.002038140 -0.000608664 20 1 -0.000030904 -0.000064884 -0.000097790 21 1 0.000126679 -0.000225662 -0.000141064 22 1 0.000327853 -0.000336950 -0.000112838 ------------------------------------------------------------------- Cartesian Forces: Max 0.012625501 RMS 0.002635365 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 = 0.000000009 at pt 73 Maximum DWI gradient std dev = 0.002129885 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 4.42934 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.639020 2.006955 -0.005679 2 6 0 -1.932429 1.040640 -0.896857 3 6 0 0.574264 1.339274 0.086627 4 6 0 -0.466699 1.729088 0.843136 5 1 0 -2.143086 2.968369 0.041576 6 1 0 -2.649842 1.180647 -1.708894 7 1 0 0.640054 1.596346 -0.984328 8 1 0 -0.537858 1.686040 1.925663 9 6 0 -1.469044 -0.379376 -0.779173 10 8 0 -0.929128 -1.135687 -1.549071 11 8 0 -1.926450 -0.798909 0.453839 12 6 0 -1.746164 -2.194060 0.811957 13 1 0 -0.746025 -2.299309 1.249839 14 1 0 -2.536215 -2.357764 1.552127 15 1 0 -1.863300 -2.840170 -0.063908 16 6 0 1.541657 0.318466 0.482089 17 8 0 1.469892 -0.480186 1.387147 18 8 0 2.503063 0.266705 -0.500757 19 6 0 3.525734 -0.748051 -0.348853 20 1 0 3.118461 -1.703682 -0.695149 21 1 0 4.328638 -0.386629 -0.999809 22 1 0 3.845851 -0.817480 0.696397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346868 0.000000 3 C 2.313644 2.709231 0.000000 4 C 1.473782 2.376952 1.344569 0.000000 5 H 1.086569 2.154338 3.168591 2.233514 0.000000 6 H 2.146040 1.092560 3.693767 3.402904 2.552822 7 H 2.514067 2.633274 1.103339 2.140595 3.268149 8 H 2.246248 3.213719 2.176951 1.085717 2.787635 9 C 2.514311 1.498339 2.806862 2.842921 3.512173 10 O 3.572423 2.483625 3.325827 3.760775 4.565865 11 O 2.857734 2.282182 3.310625 2.945028 3.795955 12 C 4.281184 3.663062 4.288933 4.126632 5.234664 13 H 4.573585 4.143804 4.041721 4.058499 5.582124 14 H 4.720433 4.232165 5.048847 4.635506 5.550135 15 H 4.852660 3.969794 4.840674 4.863264 5.816230 16 C 3.633954 3.806875 1.460920 2.480666 4.559974 17 O 4.217958 4.370970 2.409136 2.987846 5.172688 18 O 4.520003 4.519896 2.283788 3.572688 5.401834 19 C 5.863661 5.769859 3.641119 4.847328 6.789679 20 H 6.072712 5.751824 4.042733 5.196499 7.074935 21 H 6.506188 6.422511 4.272517 5.555894 7.363674 22 H 6.209200 6.275316 3.965689 5.010453 7.115392 6 7 8 9 10 6 H 0.000000 7 H 3.394292 0.000000 8 H 4.233900 3.140632 0.000000 9 C 2.166181 2.897216 3.528341 0.000000 10 O 2.889949 3.200823 4.493219 1.206755 0.000000 11 O 3.019827 3.793746 3.204595 1.380415 2.262680 12 C 4.308129 4.825749 4.213730 2.429315 2.713330 13 H 4.948607 4.699877 4.047601 2.885444 3.036683 14 H 4.813265 5.670738 4.526070 3.238492 3.700490 15 H 4.414929 5.176545 5.118766 2.592787 2.446149 16 C 4.807538 2.143885 2.877246 3.337976 3.513538 17 O 5.414430 3.259526 3.002265 3.652458 3.847903 18 O 5.370970 2.339357 4.141162 4.033927 3.852999 19 C 6.611152 3.771893 5.254617 5.026819 4.629966 20 H 6.528427 4.137186 5.632720 4.775568 4.175497 21 H 7.187373 4.187849 6.044594 5.801883 5.339183 22 H 7.209159 4.350693 5.195730 5.533295 5.286190 11 12 13 14 15 11 O 0.000000 12 C 1.451619 0.000000 13 H 2.068385 1.096857 0.000000 14 H 2.002018 1.094910 1.816473 0.000000 15 H 2.106845 1.094678 1.807419 1.815792 0.000000 16 C 3.643774 4.151068 3.560291 4.993618 4.676411 17 O 3.536635 3.689340 2.870253 4.427348 4.334196 18 O 4.654822 5.082767 4.495062 6.041232 5.376674 19 C 5.511190 5.588501 4.817691 6.553787 5.787905 20 H 5.252610 5.116289 4.367150 6.119920 5.148592 21 H 6.434997 6.591853 5.871241 7.584454 6.725761 22 H 5.777425 5.760118 4.856691 6.620839 6.104403 16 17 18 19 20 16 C 0.000000 17 O 1.209183 0.000000 18 O 1.375851 2.278040 0.000000 19 C 2.400935 2.704059 1.448676 0.000000 20 H 2.821574 2.924154 2.073386 1.094999 0.000000 21 H 3.234261 3.725418 2.002154 1.095000 1.814381 22 H 2.577909 2.497215 2.100408 1.095373 1.803011 21 22 21 H 0.000000 22 H 1.815442 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3059165 0.6959954 0.5877846 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.0041281124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000029 -0.000178 -0.000082 Rot= 1.000000 -0.000001 -0.000033 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.196917880635 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.19D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.10D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.90D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.12D-04 Max=1.47D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.48D-05 Max=2.36D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.59D-06 Max=5.49D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.50D-07 Max=7.62D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 51 RMS=1.61D-07 Max=1.08D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 17 RMS=2.58D-08 Max=3.03D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.27D-09 Max=3.29D-08 NDo= 69 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 -0.000002609 0.001044633 -0.005307178 2 6 -0.011616908 -0.000559453 0.001136501 3 6 0.002948875 -0.000683243 0.000858969 4 6 -0.001280033 -0.003684324 -0.004183605 5 1 0.000614034 0.000398063 -0.000605418 6 1 -0.001650778 -0.000242177 0.000734598 7 1 0.000536214 0.000065400 0.000121343 8 1 -0.000609033 -0.000761191 -0.000401306 9 6 -0.005946769 0.001063217 -0.000695092 10 8 -0.000490461 0.006626480 -0.000595389 11 8 -0.001731670 -0.000645926 0.000427040 12 6 0.001855395 -0.000051801 -0.000145133 13 1 0.000198097 0.000151066 -0.000073474 14 1 0.000228195 -0.000153347 0.000033766 15 1 0.000212869 -0.000009947 -0.000012798 16 6 0.003602837 0.000128502 0.002792306 17 8 0.005832484 -0.000333261 0.003357497 18 8 0.004884374 0.000227140 0.003420396 19 6 0.002010506 -0.001971918 -0.000533586 20 1 -0.000034496 -0.000059315 -0.000090956 21 1 0.000121924 -0.000219827 -0.000132637 22 1 0.000316952 -0.000328770 -0.000105844 ------------------------------------------------------------------- Cartesian Forces: Max 0.011616908 RMS 0.002501948 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 = 0.000000013 at pt 71 Maximum DWI gradient std dev = 0.002090554 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 4.60651 # 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 -1.639069 2.008270 -0.012350 2 6 0 -1.947096 1.039929 -0.895424 3 6 0 0.577977 1.338273 0.087542 4 6 0 -0.468327 1.724346 0.837668 5 1 0 -2.134119 2.974593 0.032555 6 1 0 -2.674863 1.177223 -1.698422 7 1 0 0.648230 1.597280 -0.982676 8 1 0 -0.546978 1.674449 1.919719 9 6 0 -1.476733 -0.377977 -0.779972 10 8 0 -0.929749 -1.129217 -1.549691 11 8 0 -1.928276 -0.799592 0.454254 12 6 0 -1.743690 -2.194165 0.811766 13 1 0 -0.742850 -2.296869 1.248672 14 1 0 -2.532580 -2.360278 1.552691 15 1 0 -1.859895 -2.840382 -0.064106 16 6 0 1.546237 0.318585 0.485618 17 8 0 1.475592 -0.480415 1.390456 18 8 0 2.507846 0.266961 -0.497389 19 6 0 3.528336 -0.750602 -0.349505 20 1 0 3.117885 -1.704608 -0.696532 21 1 0 4.330532 -0.390029 -1.001824 22 1 0 3.850746 -0.822567 0.694834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346248 0.000000 3 C 2.318225 2.726027 0.000000 4 C 1.474374 2.378821 1.344058 0.000000 5 H 1.086679 2.153845 3.167970 2.232977 0.000000 6 H 2.146240 1.092383 3.714374 3.405862 2.553277 7 H 2.518369 2.655931 1.103352 2.139275 3.266367 8 H 2.244324 3.207487 2.176100 1.086053 2.787612 9 C 2.511926 1.498342 2.814237 2.837853 3.511707 10 O 3.565162 2.483597 3.322993 3.749029 4.560183 11 O 2.861022 2.281627 3.314551 2.940871 3.803245 12 C 4.283756 3.662681 4.288677 4.120916 5.241723 13 H 4.574670 4.145066 4.038201 4.051477 5.585954 14 H 4.725666 4.230539 5.049901 4.632122 5.561513 15 H 4.853954 3.969320 4.840183 4.856584 5.822240 16 C 3.639942 3.825047 1.461422 2.481647 4.561213 17 O 4.226408 4.387651 2.410585 2.990881 5.177933 18 O 4.523751 4.538988 2.283472 3.572667 5.399995 19 C 5.867463 5.786569 3.641294 4.848511 6.788700 20 H 6.073070 5.764206 4.040424 5.193497 7.071777 21 H 6.508996 6.439310 4.272636 5.557280 7.360866 22 H 6.217058 6.293868 3.968507 5.016130 7.118683 6 7 8 9 10 6 H 0.000000 7 H 3.425156 0.000000 8 H 4.226828 3.139805 0.000000 9 C 2.167421 2.908298 3.516423 0.000000 10 O 2.896069 3.200830 4.477038 1.206656 0.000000 11 O 3.016489 3.801072 3.190055 1.380205 2.263074 12 C 4.305158 4.828701 4.198316 2.429698 2.715343 13 H 4.948470 4.698767 4.032374 2.887236 3.037956 14 H 4.806651 5.675201 4.511801 3.238155 3.702614 15 H 4.413198 5.179508 5.103236 2.592820 2.449534 16 C 4.829593 2.144146 2.876901 3.350412 3.516976 17 O 5.432790 3.260843 3.002390 3.665716 3.853709 18 O 5.397363 2.337396 4.141906 4.046315 3.856645 19 C 6.634438 3.769412 5.257227 5.037347 4.632312 20 H 6.547112 4.133224 5.629744 4.783035 4.176398 21 H 7.212288 4.184389 6.048768 5.811514 5.340142 22 H 7.232594 4.350380 5.203404 5.545696 5.290091 11 12 13 14 15 11 O 0.000000 12 C 1.451455 0.000000 13 H 2.068375 1.096867 0.000000 14 H 2.001871 1.094948 1.816475 0.000000 15 H 2.106703 1.094647 1.807369 1.815775 0.000000 16 C 3.650143 4.152578 3.558479 4.995167 4.677927 17 O 3.544667 3.692641 2.870730 4.430084 4.337127 18 O 4.660723 5.083954 4.493215 6.042442 5.377776 19 C 5.515709 5.588083 4.815406 6.553175 5.786334 20 H 5.254246 5.113662 4.363469 6.116916 5.144729 21 H 6.438990 6.590917 5.868558 7.583517 6.723461 22 H 5.784073 5.761308 4.856071 6.621731 6.104014 16 17 18 19 20 16 C 0.000000 17 O 1.209184 0.000000 18 O 1.376103 2.277736 0.000000 19 C 2.401938 2.704482 1.448691 0.000000 20 H 2.821501 2.924260 2.073377 1.094999 0.000000 21 H 3.235262 3.725837 2.002068 1.095013 1.814341 22 H 2.580071 2.498463 2.100440 1.095341 1.803047 21 22 21 H 0.000000 22 H 1.815471 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3073837 0.6938792 0.5864476 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.8498961741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000006 -0.000183 -0.000088 Rot= 1.000000 -0.000001 -0.000032 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.197968684941 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.21D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.14D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=4.87D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.12D-04 Max=1.47D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.46D-05 Max=2.31D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.56D-06 Max=5.43D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.33D-07 Max=7.55D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.60D-07 Max=1.09D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 16 RMS=2.55D-08 Max=3.05D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.26D-09 Max=3.24D-08 NDo= 69 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 -0.000106209 0.000908532 -0.004889069 2 6 -0.010682079 -0.000434874 0.001062326 3 6 0.002668973 -0.000823710 0.000551897 4 6 -0.001182985 -0.003519418 -0.004104244 5 1 0.000551118 0.000350431 -0.000550081 6 1 -0.001485812 -0.000201356 0.000665052 7 1 0.000508423 0.000053775 0.000098444 8 1 -0.000549943 -0.000715020 -0.000395771 9 6 -0.005713481 0.001034928 -0.000547946 10 8 -0.000778745 0.006481751 -0.000626747 11 8 -0.001953937 -0.000732893 0.000405289 12 6 0.001899291 -0.000103251 -0.000145614 13 1 0.000203417 0.000160242 -0.000076443 14 1 0.000237172 -0.000165776 0.000035998 15 1 0.000221071 -0.000015905 -0.000012192 16 6 0.003353553 0.000055360 0.002566361 17 8 0.005693650 -0.000132008 0.003334138 18 8 0.004794731 0.000285922 0.003387306 19 6 0.001936518 -0.001899944 -0.000454387 20 1 -0.000037243 -0.000053870 -0.000083283 21 1 0.000117807 -0.000213810 -0.000123034 22 1 0.000304710 -0.000319107 -0.000098001 ------------------------------------------------------------------- Cartesian Forces: Max 0.010682079 RMS 0.002376476 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 = 0.000000015 at pt 71 Maximum DWI gradient std dev = 0.002046180 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 4.78367 # 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 -1.639247 2.009483 -0.018857 2 6 0 -1.961403 1.039344 -0.894007 3 6 0 0.581544 1.337026 0.088109 4 6 0 -0.469912 1.719539 0.831996 5 1 0 -2.125574 2.980429 0.023880 6 1 0 -2.698766 1.174226 -1.688366 7 1 0 0.656423 1.598053 -0.981302 8 1 0 -0.555691 1.662905 1.913515 9 6 0 -1.484565 -0.376533 -0.780629 10 8 0 -0.930699 -1.122526 -1.550378 11 8 0 -1.930436 -0.800401 0.454665 12 6 0 -1.741007 -2.194340 0.811556 13 1 0 -0.739393 -2.294131 1.247386 14 1 0 -2.528587 -2.363137 1.553323 15 1 0 -1.856152 -2.840700 -0.064312 16 6 0 1.550766 0.318624 0.489056 17 8 0 1.481480 -0.480450 1.393936 18 8 0 2.512821 0.267291 -0.493864 19 6 0 3.530992 -0.753204 -0.350083 20 1 0 3.117235 -1.705504 -0.697867 21 1 0 4.332480 -0.393536 -1.003794 22 1 0 3.855728 -0.827792 0.693316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345676 0.000000 3 C 2.322832 2.742215 0.000000 4 C 1.474911 2.380399 1.343593 0.000000 5 H 1.086774 2.153435 3.167552 2.232512 0.000000 6 H 2.146508 1.092201 3.734006 3.408428 2.553959 7 H 2.523030 2.678207 1.103351 2.138093 3.265098 8 H 2.242381 3.201099 2.175226 1.086393 2.787673 9 C 2.509441 1.498311 2.821311 2.832596 3.511029 10 O 3.557679 2.483315 3.319777 3.737027 4.554148 11 O 2.864343 2.281345 3.318584 2.936939 3.810293 12 C 4.286265 3.662544 4.288142 4.115161 5.248482 13 H 4.575391 4.146194 4.034117 4.044096 5.589226 14 H 4.731012 4.229421 5.050838 4.628898 5.572730 15 H 4.855244 3.969158 4.839317 4.849826 5.828029 16 C 3.645979 3.842867 1.461949 2.482602 4.562573 17 O 4.234936 4.404305 2.412113 2.993937 5.183201 18 O 4.527751 4.557944 2.283168 3.572621 5.398507 19 C 5.871416 5.803058 3.641472 4.849639 6.787975 20 H 6.073410 5.776264 4.037881 5.190282 7.068659 21 H 6.511999 6.455862 4.272777 5.558613 7.358411 22 H 6.225116 6.312274 3.971523 5.021881 7.122265 6 7 8 9 10 6 H 0.000000 7 H 3.454977 0.000000 8 H 4.219612 3.139012 0.000000 9 C 2.168669 2.919433 3.504358 0.000000 10 O 2.901754 3.200681 4.460697 1.206560 0.000000 11 O 3.013647 3.808730 3.175853 1.380006 2.263501 12 C 4.302807 4.831590 4.183016 2.430070 2.717373 13 H 4.948463 4.697281 4.016915 2.888825 3.039201 14 H 4.801088 5.679757 4.497896 3.237887 3.704770 15 H 4.412164 5.182320 5.087775 2.592935 2.452953 16 C 4.850953 2.144468 2.876341 3.362823 3.520493 17 O 5.450963 3.262308 3.002333 3.679260 3.860033 18 O 5.423099 2.335538 4.142340 4.059044 3.860783 19 C 6.657017 3.766961 5.259510 5.048075 4.635061 20 H 6.565045 4.129095 5.626357 4.790572 4.177608 21 H 7.236362 4.180948 6.052592 5.821349 5.341464 22 H 7.255472 4.350244 5.210861 5.558316 5.294423 11 12 13 14 15 11 O 0.000000 12 C 1.451316 0.000000 13 H 2.068386 1.096876 0.000000 14 H 2.001744 1.094985 1.816473 0.000000 15 H 2.106579 1.094617 1.807330 1.815758 0.000000 16 C 3.656797 4.153885 3.556174 4.996561 4.679170 17 O 3.553276 3.696080 2.871096 4.432894 4.340168 18 O 4.667141 5.085155 4.491071 6.043667 5.378852 19 C 5.520602 5.587509 4.812748 6.552353 5.784516 20 H 5.256094 5.110758 4.359366 6.113562 5.140491 21 H 6.443350 6.589814 5.865490 7.582375 6.720894 22 H 5.791148 5.762367 4.855128 6.622414 6.103390 16 17 18 19 20 16 C 0.000000 17 O 1.209184 0.000000 18 O 1.376341 2.277403 0.000000 19 C 2.402970 2.704902 1.448708 0.000000 20 H 2.821295 2.924396 2.073368 1.094999 0.000000 21 H 3.236311 3.726240 2.001970 1.095027 1.814297 22 H 2.582410 2.499713 2.100477 1.095307 1.803092 21 22 21 H 0.000000 22 H 1.815504 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3089038 0.6917336 0.5850921 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.6953058100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000016 -0.000187 -0.000094 Rot= 1.000000 -0.000002 -0.000031 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.198959166584 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.24D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.17D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=4.83D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.11D-04 Max=1.47D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.44D-05 Max=2.28D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.53D-06 Max=5.37D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.17D-07 Max=7.50D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.59D-07 Max=1.10D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 15 RMS=2.53D-08 Max=3.05D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.24D-09 Max=3.19D-08 NDo= 69 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 -0.000183443 0.000784200 -0.004489120 2 6 -0.009819925 -0.000319408 0.000991394 3 6 0.002415184 -0.000948082 0.000279134 4 6 -0.001077180 -0.003364833 -0.004000847 5 1 0.000495971 0.000308513 -0.000497700 6 1 -0.001337902 -0.000164526 0.000601016 7 1 0.000478108 0.000038914 0.000076645 8 1 -0.000493415 -0.000670670 -0.000387159 9 6 -0.005480898 0.001004402 -0.000422231 10 8 -0.001046897 0.006299641 -0.000651935 11 8 -0.002155469 -0.000808659 0.000371263 12 6 0.001937406 -0.000143260 -0.000152985 13 1 0.000207740 0.000169314 -0.000079624 14 1 0.000245273 -0.000176179 0.000037221 15 1 0.000228560 -0.000020890 -0.000012119 16 6 0.003130304 0.000001363 0.002355767 17 8 0.005531810 0.000062948 0.003298239 18 8 0.004695270 0.000335200 0.003331706 19 6 0.001862690 -0.001823568 -0.000371886 20 1 -0.000039015 -0.000048643 -0.000074921 21 1 0.000114360 -0.000207616 -0.000112445 22 1 0.000291468 -0.000308165 -0.000089413 ------------------------------------------------------------------- Cartesian Forces: Max 0.009819925 RMS 0.002258466 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 = 0.000000016 at pt 70 Maximum DWI gradient std dev = 0.001999000 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 4.96084 # 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 -1.639532 2.010593 -0.025176 2 6 0 -1.975345 1.038888 -0.892609 3 6 0 0.584965 1.335533 0.088331 4 6 0 -0.471431 1.714667 0.826154 5 1 0 -2.117411 2.985900 0.015580 6 1 0 -2.721592 1.171658 -1.678730 7 1 0 0.664561 1.598594 -0.980225 8 1 0 -0.563954 1.651436 1.907096 9 6 0 -1.492526 -0.375048 -0.781156 10 8 0 -0.931992 -1.115656 -1.551132 11 8 0 -1.932937 -0.801336 0.455056 12 6 0 -1.738113 -2.194576 0.811319 13 1 0 -0.735653 -2.291072 1.245969 14 1 0 -2.524226 -2.366336 1.554011 15 1 0 -1.852060 -2.841119 -0.064534 16 6 0 1.555254 0.318597 0.492399 17 8 0 1.487530 -0.480275 1.397578 18 8 0 2.517977 0.267689 -0.490200 19 6 0 3.533699 -0.755846 -0.350572 20 1 0 3.116523 -1.706369 -0.699131 21 1 0 4.334491 -0.397141 -1.005689 22 1 0 3.860769 -0.833128 0.691867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345147 0.000000 3 C 2.327441 2.757795 0.000000 4 C 1.475397 2.381719 1.343168 0.000000 5 H 1.086854 2.153101 3.167308 2.232109 0.000000 6 H 2.146836 1.092015 3.752689 3.410649 2.554838 7 H 2.527985 2.700009 1.103335 2.137044 3.264293 8 H 2.240433 3.194619 2.174332 1.086736 2.787805 9 C 2.506870 1.498250 2.828084 2.827187 3.510162 10 O 3.550012 2.482801 3.316221 3.724827 4.547809 11 O 2.867692 2.281322 3.322729 2.933256 3.817110 12 C 4.288693 3.662642 4.287315 4.109366 5.254941 13 H 4.575711 4.147167 4.029444 4.036336 5.591918 14 H 4.736457 4.228803 5.051645 4.625833 5.583789 15 H 4.856525 3.969303 4.838066 4.843001 5.833608 16 C 3.652039 3.860336 1.462494 2.483517 4.564025 17 O 4.243486 4.420896 2.413692 2.996970 5.188438 18 O 4.531981 4.576749 2.282876 3.572548 5.397342 19 C 5.875491 5.819317 3.641639 4.850690 6.787472 20 H 6.073721 5.788005 4.035102 5.186849 7.065569 21 H 6.515178 6.472172 4.272936 5.559881 7.356289 22 H 6.233314 6.330500 3.974699 5.027648 7.126076 6 7 8 9 10 6 H 0.000000 7 H 3.483707 0.000000 8 H 4.212331 3.138259 0.000000 9 C 2.169917 2.930514 3.492217 0.000000 10 O 2.907018 3.200323 4.444276 1.206467 0.000000 11 O 3.011266 3.816634 3.162061 1.379820 2.263952 12 C 4.301058 4.834316 4.167876 2.430426 2.719388 13 H 4.948567 4.695321 4.001242 2.890197 3.040382 14 H 4.796558 5.684310 4.484398 3.237690 3.706929 15 H 4.411813 5.184875 5.072435 2.593129 2.456364 16 C 4.871644 2.144842 2.875564 3.375210 3.524129 17 O 5.468936 3.263881 3.002065 3.693059 3.866870 18 O 5.448197 2.333792 4.142474 4.072088 3.865424 19 C 6.678918 3.764546 5.261448 5.058987 4.638233 20 H 6.582267 4.124792 5.622561 4.798174 4.179153 21 H 7.259643 4.177559 6.056051 5.831383 5.343184 22 H 7.277799 4.350277 5.218047 5.571121 5.299190 11 12 13 14 15 11 O 0.000000 12 C 1.451205 0.000000 13 H 2.068416 1.096886 0.000000 14 H 2.001636 1.095020 1.816466 0.000000 15 H 2.106473 1.094586 1.807300 1.815741 0.000000 16 C 3.663758 4.154998 3.553377 4.997803 4.680146 17 O 3.562447 3.699635 2.871326 4.435751 4.343296 18 O 4.674074 5.086355 4.488613 6.044890 5.379880 19 C 5.525868 5.586764 4.809701 6.551303 5.782438 20 H 5.258164 5.107572 4.354831 6.109849 5.135874 21 H 6.448086 6.588536 5.862022 7.581015 6.718052 22 H 5.798631 5.763270 4.853836 6.622852 6.102507 16 17 18 19 20 16 C 0.000000 17 O 1.209186 0.000000 18 O 1.376565 2.277054 0.000000 19 C 2.404012 2.705323 1.448728 0.000000 20 H 2.820956 2.924570 2.073358 1.094999 0.000000 21 H 3.237393 3.726632 2.001862 1.095042 1.814250 22 H 2.584890 2.500958 2.100516 1.095274 1.803144 21 22 21 H 0.000000 22 H 1.815542 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3104739 0.6895626 0.5837200 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.5406637712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000039 -0.000191 -0.000098 Rot= 1.000000 -0.000002 -0.000031 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.199893681855 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.26D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.20D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=4.80D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.46D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.43D-05 Max=2.26D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.50D-06 Max=5.31D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.08D-07 Max=7.44D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.57D-07 Max=1.11D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 15 RMS=2.50D-08 Max=3.05D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.22D-09 Max=3.14D-08 NDo= 69 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 -0.000236589 0.000671286 -0.004108375 2 6 -0.009028082 -0.000213728 0.000926754 3 6 0.002185875 -0.001056309 0.000039251 4 6 -0.000965664 -0.003218002 -0.003876838 5 1 0.000447971 0.000271713 -0.000448503 6 1 -0.001205929 -0.000131395 0.000543009 7 1 0.000446198 0.000022003 0.000056074 8 1 -0.000439753 -0.000627953 -0.000375895 9 6 -0.005252919 0.000971028 -0.000318029 10 8 -0.001293093 0.006084887 -0.000671537 11 8 -0.002335529 -0.000873614 0.000326339 12 6 0.001969214 -0.000172005 -0.000166667 13 1 0.000211007 0.000178193 -0.000082973 14 1 0.000252453 -0.000184560 0.000037485 15 1 0.000235262 -0.000024887 -0.000012537 16 6 0.002930465 -0.000036126 0.002159581 17 8 0.005351594 0.000250170 0.003250515 18 8 0.004587366 0.000374421 0.003256509 19 6 0.001790732 -0.001744030 -0.000286891 20 1 -0.000039714 -0.000043716 -0.000066021 21 1 0.000111590 -0.000201236 -0.000101062 22 1 0.000277545 -0.000296141 -0.000080188 ------------------------------------------------------------------- Cartesian Forces: Max 0.009028082 RMS 0.002147408 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 = 0.000000016 at pt 70 Maximum DWI gradient std dev = 0.001951483 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 5.13801 # 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 -1.639901 2.011600 -0.031287 2 6 0 -1.988922 1.038566 -0.891226 3 6 0 0.588246 1.333794 0.088215 4 6 0 -0.472862 1.709735 0.820178 5 1 0 -2.109589 2.991027 0.007677 6 1 0 -2.743393 1.169516 -1.669498 7 1 0 0.672576 1.598842 -0.979459 8 1 0 -0.571728 1.640076 1.900509 9 6 0 -1.500603 -0.373530 -0.781566 10 8 0 -0.933636 -1.108651 -1.551950 11 8 0 -1.935785 -0.802396 0.455412 12 6 0 -1.735003 -2.194864 0.811040 13 1 0 -0.731631 -2.287673 1.244409 14 1 0 -2.519491 -2.369864 1.554743 15 1 0 -1.847611 -2.841632 -0.064783 16 6 0 1.559709 0.318521 0.495641 17 8 0 1.493716 -0.479875 1.401371 18 8 0 2.523306 0.268151 -0.486420 19 6 0 3.536455 -0.758517 -0.350954 20 1 0 3.115766 -1.707200 -0.700302 21 1 0 4.336576 -0.400837 -1.007477 22 1 0 3.865843 -0.838544 0.690512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344658 0.000000 3 C 2.332025 2.772770 0.000000 4 C 1.475838 2.382815 1.342777 0.000000 5 H 1.086923 2.152833 3.167210 2.231758 0.000000 6 H 2.147216 1.091826 3.770459 3.412571 2.555881 7 H 2.533170 2.721262 1.103308 2.136123 3.263903 8 H 2.238495 3.188109 2.173421 1.087079 2.787991 9 C 2.504230 1.498164 2.834566 2.821671 3.509132 10 O 3.542202 2.482081 3.312371 3.712493 4.541218 11 O 2.871062 2.281534 3.326992 2.929846 3.823706 12 C 4.291025 3.662957 4.286186 4.103531 5.261099 13 H 4.575599 4.147961 4.024162 4.028176 5.594010 14 H 4.741983 4.228672 5.052308 4.622921 5.594693 15 H 4.857790 3.969749 4.836423 4.836117 5.838988 16 C 3.658097 3.877453 1.463051 2.484380 4.565539 17 O 4.252001 4.437390 2.415295 2.999934 5.193587 18 O 4.536414 4.595390 2.282599 3.572448 5.396471 19 C 5.879660 5.835340 3.641782 4.851643 6.787158 20 H 6.073995 5.799441 4.032091 5.183198 7.062499 21 H 6.518519 6.488245 4.273110 5.561073 7.354477 22 H 6.241597 6.348520 3.977997 5.033378 7.130053 6 7 8 9 10 6 H 0.000000 7 H 3.511314 0.000000 8 H 4.205058 3.137548 0.000000 9 C 2.171161 2.941449 3.480078 0.000000 10 O 2.911886 3.199716 4.427861 1.206377 0.000000 11 O 3.009304 3.824702 3.148750 1.379646 2.264420 12 C 4.299880 4.836789 4.152941 2.430760 2.721354 13 H 4.948757 4.692801 3.985380 2.891338 3.041467 14 H 4.793024 5.688770 4.471349 3.237564 3.709061 15 H 4.412124 5.187078 5.057268 2.593399 2.459723 16 C 4.891698 2.145261 2.874576 3.387581 3.527920 17 O 5.486695 3.265530 3.001565 3.707084 3.874210 18 O 5.472683 2.332172 4.142324 4.085427 3.870580 19 C 6.700177 3.762175 5.263032 5.070069 4.641843 20 H 6.598831 4.120317 5.618370 4.805844 4.181055 21 H 7.282187 4.174254 6.059139 5.841614 5.345334 22 H 7.299586 4.350472 5.224910 5.584084 5.304394 11 12 13 14 15 11 O 0.000000 12 C 1.451121 0.000000 13 H 2.068466 1.096895 0.000000 14 H 2.001549 1.095052 1.816455 0.000000 15 H 2.106385 1.094557 1.807281 1.815723 0.000000 16 C 3.671042 4.155924 3.550089 4.998898 4.680862 17 O 3.572161 3.703282 2.871400 4.438627 4.346489 18 O 4.681518 5.087538 4.485824 6.046096 5.380840 19 C 5.531507 5.585839 4.806252 6.550008 5.780089 20 H 5.260466 5.104109 4.349863 6.105773 5.130880 21 H 6.453201 6.587079 5.858145 7.579426 6.714933 22 H 5.806502 5.763992 4.852169 6.623015 6.101343 16 17 18 19 20 16 C 0.000000 17 O 1.209189 0.000000 18 O 1.376772 2.276698 0.000000 19 C 2.405049 2.705748 1.448748 0.000000 20 H 2.820485 2.924790 2.073346 1.094999 0.000000 21 H 3.238493 3.727016 2.001748 1.095057 1.814199 22 H 2.587475 2.502189 2.100559 1.095241 1.803203 21 22 21 H 0.000000 22 H 1.815583 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3120909 0.6873700 0.5823331 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.3862194964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000061 -0.000195 -0.000101 Rot= 1.000000 -0.000002 -0.000030 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.200776283522 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.27D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.23D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.76D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.46D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.42D-05 Max=2.23D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.48D-06 Max=5.25D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.02D-07 Max=7.39D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.59D-07 Max=1.11D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 15 RMS=2.48D-08 Max=3.04D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.20D-09 Max=3.08D-08 NDo= 69 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 -0.000268540 0.000569148 -0.003747492 2 6 -0.008303202 -0.000118154 0.000870365 3 6 0.001979536 -0.001148519 -0.000169526 4 6 -0.000851108 -0.003076705 -0.003735830 5 1 0.000406391 0.000239435 -0.000402611 6 1 -0.001088622 -0.000101678 0.000491216 7 1 0.000413513 0.000004035 0.000036837 8 1 -0.000389160 -0.000586709 -0.000362418 9 6 -0.005032166 0.000934542 -0.000234450 10 8 -0.001516503 0.005842820 -0.000686348 11 8 -0.002493932 -0.000928431 0.000272179 12 6 0.001994266 -0.000190084 -0.000185864 13 1 0.000213175 0.000186772 -0.000086429 14 1 0.000258671 -0.000190973 0.000036870 15 1 0.000241113 -0.000027921 -0.000013392 16 6 0.002751288 -0.000059698 0.001976762 17 8 0.005157497 0.000428275 0.003191899 18 8 0.004472291 0.000403313 0.003164649 19 6 0.001722041 -0.001662427 -0.000200185 20 1 -0.000039276 -0.000039152 -0.000056733 21 1 0.000109488 -0.000194661 -0.000089066 22 1 0.000263238 -0.000283228 -0.000070433 ------------------------------------------------------------------- Cartesian Forces: Max 0.008303202 RMS 0.002042811 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 = 0.000000016 at pt 70 Maximum DWI gradient std dev = 0.001905804 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 5.31518 # 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 -1.640330 2.012504 -0.037171 2 6 0 -2.002135 1.038376 -0.889850 3 6 0 0.591390 1.331817 0.087770 4 6 0 -0.474184 1.704748 0.814104 5 1 0 -2.102067 2.995830 0.000191 6 1 0 -2.764230 1.167798 -1.660647 7 1 0 0.680410 1.598747 -0.979013 8 1 0 -0.578981 1.628862 1.893801 9 6 0 -1.508789 -0.371987 -0.781878 10 8 0 -0.935639 -1.101557 -1.552831 11 8 0 -1.938981 -0.803578 0.455715 12 6 0 -1.731679 -2.195190 0.810710 13 1 0 -0.727331 -2.283915 1.242695 14 1 0 -2.514379 -2.373709 1.555504 15 1 0 -1.842799 -2.842228 -0.065068 16 6 0 1.564139 0.318411 0.498778 17 8 0 1.500010 -0.479237 1.405304 18 8 0 2.528795 0.268669 -0.482544 19 6 0 3.539260 -0.761205 -0.351214 20 1 0 3.114983 -1.707995 -0.701354 21 1 0 4.338748 -0.404615 -1.009126 22 1 0 3.870927 -0.844010 0.689277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344206 0.000000 3 C 2.336561 2.787153 0.000000 4 C 1.476238 2.383725 1.342418 0.000000 5 H 1.086981 2.152623 3.167226 2.231446 0.000000 6 H 2.147639 1.091635 3.787354 3.414237 2.557057 7 H 2.538522 2.741900 1.103269 2.135320 3.263872 8 H 2.236581 3.181628 2.172499 1.087422 2.788217 9 C 2.501537 1.498056 2.840772 2.816095 3.507962 10 O 3.534288 2.481184 3.308278 3.700091 4.534426 11 O 2.874448 2.281958 3.331377 2.926734 3.830092 12 C 4.293243 3.663468 4.284748 4.097660 5.266955 13 H 4.575023 4.148553 4.018257 4.019603 5.595483 14 H 4.747572 4.229004 5.052817 4.620160 5.605439 15 H 4.859032 3.970484 4.834386 4.829186 5.844177 16 C 3.664125 3.894220 1.463612 2.485181 4.567082 17 O 4.260427 4.453752 2.416899 3.002791 5.198596 18 O 4.541026 4.613857 2.282341 3.572325 5.395862 19 C 5.883897 5.851127 3.641894 4.852487 6.787001 20 H 6.074229 5.810592 4.028858 5.179339 7.059444 21 H 6.522003 6.504094 4.273297 5.562184 7.352948 22 H 6.249908 6.366308 3.981381 5.039022 7.134135 6 7 8 9 10 6 H 0.000000 7 H 3.537780 0.000000 8 H 4.197856 3.136883 0.000000 9 C 2.172396 2.952160 3.468025 0.000000 10 O 2.916392 3.198832 4.411538 1.206293 0.000000 11 O 3.007715 3.832861 3.135994 1.379483 2.264894 12 C 4.299239 4.838929 4.138257 2.431066 2.723240 13 H 4.949008 4.689647 3.969354 2.892238 3.042422 14 H 4.790441 5.693053 4.458787 3.237508 3.711137 15 H 4.413073 5.188848 5.042326 2.593737 2.462989 16 C 4.911146 2.145717 2.873384 3.399943 3.531898 17 O 5.504228 3.267220 3.000819 3.721309 3.882040 18 O 5.496587 2.330690 4.141910 4.099040 3.876254 19 C 6.720838 3.759858 5.264260 5.081315 4.645907 20 H 6.614800 4.115675 5.613806 4.813592 4.183338 21 H 7.304057 4.171067 6.061853 5.852041 5.347944 22 H 7.320848 4.350822 5.231410 5.597182 5.310034 11 12 13 14 15 11 O 0.000000 12 C 1.451061 0.000000 13 H 2.068533 1.096904 0.000000 14 H 2.001482 1.095083 1.816439 0.000000 15 H 2.106314 1.094529 1.807271 1.815705 0.000000 16 C 3.678664 4.156670 3.546315 4.999849 4.681324 17 O 3.582398 3.707000 2.871298 4.441497 4.349723 18 O 4.689463 5.088688 4.482688 6.047264 5.381710 19 C 5.537514 5.584727 4.802394 6.548457 5.777464 20 H 5.263015 5.100375 4.344466 6.101335 5.125519 21 H 6.458700 6.585441 5.853855 7.577598 6.711536 22 H 5.814741 5.764514 4.850110 6.622873 6.099883 16 17 18 19 20 16 C 0.000000 17 O 1.209192 0.000000 18 O 1.376963 2.276343 0.000000 19 C 2.406068 2.706179 1.448768 0.000000 20 H 2.819886 2.925063 2.073330 1.094998 0.000000 21 H 3.239597 3.727395 2.001631 1.095073 1.814146 22 H 2.590132 2.503398 2.100605 1.095208 1.803269 21 22 21 H 0.000000 22 H 1.815626 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3137515 0.6851594 0.5809329 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.2321586393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000082 -0.000197 -0.000103 Rot= 1.000000 -0.000003 -0.000029 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.201610713822 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.29D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.25D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.72D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.45D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=2.21D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.46D-06 Max=5.19D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.97D-07 Max=7.34D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.60D-07 Max=1.12D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 15 RMS=2.47D-08 Max=3.02D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.17D-09 Max=3.02D-08 NDo= 69 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 -0.000282514 0.000476962 -0.003406803 2 6 -0.007641176 -0.000032785 0.000823251 3 6 0.001794588 -0.001224951 -0.000349263 4 6 -0.000735767 -0.002939118 -0.003581540 5 1 0.000370437 0.000211100 -0.000360029 6 1 -0.000984633 -0.000075117 0.000445571 7 1 0.000380758 -0.000014186 0.000018997 8 1 -0.000341751 -0.000546821 -0.000347169 9 6 -0.004820221 0.000895089 -0.000169897 10 8 -0.001717135 0.005579087 -0.000697294 11 8 -0.002630912 -0.000974027 0.000210660 12 6 0.002012181 -0.000198441 -0.000209620 13 1 0.000214215 0.000194939 -0.000089915 14 1 0.000263894 -0.000195510 0.000035468 15 1 0.000246058 -0.000030041 -0.000014618 16 6 0.002590195 -0.000071883 0.001806384 17 8 0.004953718 0.000596010 0.003123455 18 8 0.004351195 0.000421881 0.003058952 19 6 0.001657711 -0.001579702 -0.000112512 20 1 -0.000037671 -0.000035002 -0.000047196 21 1 0.000108028 -0.000187879 -0.000076625 22 1 0.000248801 -0.000269603 -0.000060256 ------------------------------------------------------------------- Cartesian Forces: Max 0.007641176 RMS 0.001944224 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 = 0.000000014 at pt 70 Maximum DWI gradient std dev = 0.001864093 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 5.49235 # 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 -1.640794 2.013306 -0.042810 2 6 0 -2.014991 1.038319 -0.888472 3 6 0 0.594404 1.329608 0.087011 4 6 0 -0.475379 1.699718 0.807966 5 1 0 -2.094806 3.000330 -0.006867 6 1 0 -2.784166 1.166500 -1.652139 7 1 0 0.688012 1.598271 -0.978894 8 1 0 -0.585686 1.617832 1.887018 9 6 0 -1.517075 -0.370427 -0.782110 10 8 0 -0.938005 -1.094419 -1.553775 11 8 0 -1.942524 -0.804880 0.455951 12 6 0 -1.728141 -2.195542 0.810315 13 1 0 -0.722761 -2.279782 1.240819 14 1 0 -2.508889 -2.377852 1.556281 15 1 0 -1.837621 -2.842898 -0.065401 16 6 0 1.568553 0.318283 0.501803 17 8 0 1.506388 -0.478350 1.409365 18 8 0 2.534432 0.269235 -0.478597 19 6 0 3.542116 -0.763901 -0.351335 20 1 0 3.114200 -1.708757 -0.702267 21 1 0 4.341018 -0.408462 -1.010606 22 1 0 3.875998 -0.849496 0.688188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343788 0.000000 3 C 2.341027 2.800956 0.000000 4 C 1.476600 2.384482 1.342085 0.000000 5 H 1.087031 2.152460 3.167330 2.231163 0.000000 6 H 2.148096 1.091443 3.803416 3.415689 2.558333 7 H 2.543982 2.761873 1.103221 2.134628 3.264151 8 H 2.234701 3.175231 2.171569 1.087762 2.788467 9 C 2.498810 1.497931 2.846723 2.810511 3.506676 10 O 3.526313 2.480141 3.303992 3.687688 4.527481 11 O 2.877842 2.282566 3.335889 2.923943 3.836277 12 C 4.295329 3.664152 4.282997 4.091756 5.272506 13 H 4.573957 4.148919 4.011719 4.010608 5.596321 14 H 4.753203 4.229772 5.053161 4.617544 5.616025 15 H 4.860243 3.971492 4.831954 4.822223 5.849178 16 C 3.670097 3.910640 1.464171 2.485912 4.568624 17 O 4.268714 4.469950 2.418481 3.005505 5.203415 18 O 4.545790 4.632142 2.282107 3.572183 5.395485 19 C 5.888176 5.866681 3.641968 4.853211 6.786972 20 H 6.074422 5.821486 4.025418 5.175286 7.056404 21 H 6.525616 6.519735 4.273496 5.563210 7.351680 22 H 6.258194 6.383843 3.984817 5.044534 7.138261 6 7 8 9 10 6 H 0.000000 7 H 3.563102 0.000000 8 H 4.190781 3.136263 0.000000 9 C 2.173618 2.962584 3.456140 0.000000 10 O 2.920572 3.197655 4.395395 1.206215 0.000000 11 O 3.006451 3.841046 3.123859 1.379330 2.265367 12 C 4.299092 4.840669 4.123871 2.431339 2.725015 13 H 4.949288 4.685798 3.953196 2.892889 3.043217 14 H 4.788754 5.697090 4.446750 3.237517 3.713128 15 H 4.414630 5.190113 5.027663 2.594134 2.466119 16 C 4.930020 2.146203 2.872002 3.412309 3.536094 17 O 5.521521 3.268926 2.999818 3.735712 3.890347 18 O 5.519943 2.329357 4.141255 4.112907 3.882445 19 C 6.740948 3.757605 5.265133 5.092721 4.650440 20 H 6.630240 4.110882 5.608900 4.821433 4.186029 21 H 7.325320 4.168026 6.064199 5.862671 5.351042 22 H 7.341604 4.351320 5.237512 5.610394 5.316109 11 12 13 14 15 11 O 0.000000 12 C 1.451025 0.000000 13 H 2.068616 1.096913 0.000000 14 H 2.001433 1.095111 1.816421 0.000000 15 H 2.106259 1.094502 1.807269 1.815687 0.000000 16 C 3.686633 4.157245 3.542063 5.000660 4.681539 17 O 3.593135 3.710767 2.871006 4.444338 4.352979 18 O 4.697897 5.089789 4.479195 6.048378 5.382467 19 C 5.543885 5.583425 4.798128 6.546640 5.774561 20 H 5.265826 5.096384 4.338655 6.096544 5.119805 21 H 6.464583 6.583624 5.849155 7.575528 6.707867 22 H 5.823326 5.764819 4.847650 6.622404 6.098114 16 17 18 19 20 16 C 0.000000 17 O 1.209197 0.000000 18 O 1.377139 2.275996 0.000000 19 C 2.407055 2.706620 1.448789 0.000000 20 H 2.819167 2.925398 2.073309 1.094998 0.000000 21 H 3.240694 3.727770 2.001514 1.095089 1.814090 22 H 2.592827 2.504575 2.100653 1.095177 1.803340 21 22 21 H 0.000000 22 H 1.815670 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3154523 0.6829336 0.5795206 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.0786008134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000104 -0.000198 -0.000104 Rot= 1.000000 -0.000003 -0.000028 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.202400414559 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.30D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.26D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.68D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.44D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=2.18D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.44D-06 Max=5.14D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.92D-07 Max=7.29D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.62D-07 Max=1.12D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 15 RMS=2.47D-08 Max=3.00D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.14D-09 Max=2.96D-08 NDo= 69 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 -0.000281850 0.000393860 -0.003086361 2 6 -0.007037445 0.000042548 0.000785653 3 6 0.001629495 -0.001286104 -0.000502227 4 6 -0.000621528 -0.002803867 -0.003417599 5 1 0.000339306 0.000186174 -0.000320687 6 1 -0.000892596 -0.000051471 0.000405793 7 1 0.000348521 -0.000032036 0.000002595 8 1 -0.000297563 -0.000508212 -0.000330573 9 6 -0.004617820 0.000853041 -0.000122250 10 8 -0.001895629 0.005299387 -0.000705386 11 8 -0.002747011 -0.001011446 0.000143784 12 6 0.002022662 -0.000198271 -0.000236896 13 1 0.000214114 0.000202577 -0.000093352 14 1 0.000268097 -0.000198299 0.000033385 15 1 0.000250053 -0.000031318 -0.000016141 16 6 0.002444774 -0.000074972 0.001647589 17 8 0.004744070 0.000752288 0.003046347 18 8 0.004225105 0.000430379 0.002942085 19 6 0.001598526 -0.001496642 -0.000024566 20 1 -0.000034906 -0.000031303 -0.000037540 21 1 0.000107173 -0.000180882 -0.000063895 22 1 0.000234454 -0.000255429 -0.000049760 ------------------------------------------------------------------- Cartesian Forces: Max 0.007037445 RMS 0.001851255 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 = 0.000000013 at pt 70 Maximum DWI gradient std dev = 0.001828321 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 5.66952 # 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 -1.641273 2.014005 -0.048190 2 6 0 -2.027497 1.038390 -0.887078 3 6 0 0.597295 1.327177 0.085949 4 6 0 -0.476430 1.694657 0.801797 5 1 0 -2.087770 3.004544 -0.013486 6 1 0 -2.803265 1.165616 -1.643932 7 1 0 0.695337 1.597384 -0.979107 8 1 0 -0.591823 1.607027 1.880206 9 6 0 -1.525457 -0.368861 -0.782281 10 8 0 -0.940735 -1.087281 -1.554780 11 8 0 -1.946411 -0.806300 0.456104 12 6 0 -1.724395 -2.195907 0.809845 13 1 0 -0.717934 -2.275262 1.238771 14 1 0 -2.503024 -2.382274 1.557058 15 1 0 -1.832079 -2.843630 -0.065791 16 6 0 1.572956 0.318149 0.504711 17 8 0 1.512828 -0.477206 1.413540 18 8 0 2.540205 0.269837 -0.474598 19 6 0 3.545026 -0.766592 -0.351299 20 1 0 3.113446 -1.709487 -0.703018 21 1 0 4.343402 -0.412367 -1.011885 22 1 0 3.881038 -0.854969 0.687272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343401 0.000000 3 C 2.345402 2.814198 0.000000 4 C 1.476929 2.385119 1.341777 0.000000 5 H 1.087075 2.152338 3.167494 2.230898 0.000000 6 H 2.148577 1.091252 3.818691 3.416963 2.559677 7 H 2.549495 2.781145 1.103163 2.134039 3.264691 8 H 2.232865 3.168969 2.170639 1.088099 2.788724 9 C 2.496067 1.497792 2.852445 2.804972 3.505297 10 O 3.518315 2.478982 3.299566 3.675352 4.520433 11 O 2.881240 2.283330 3.340536 2.921495 3.842269 12 C 4.297266 3.664982 4.280933 4.085825 5.277746 13 H 4.572377 4.149033 4.004546 4.001190 5.596512 14 H 4.758855 4.230942 5.053332 4.615069 5.626443 15 H 4.861413 3.972755 4.829132 4.815241 5.853995 16 C 3.675989 3.926714 1.464724 2.486568 4.570139 17 O 4.276814 4.485952 2.420020 3.008050 5.208003 18 O 4.550682 4.650238 2.281903 3.572028 5.395313 19 C 5.892477 5.882009 3.642001 4.853812 6.787045 20 H 6.074582 5.832152 4.021793 5.171062 7.053382 21 H 6.529343 6.535184 4.273708 5.564151 7.350650 22 H 6.266405 6.401107 3.988273 5.049875 7.142379 6 7 8 9 10 6 H 0.000000 7 H 3.587288 0.000000 8 H 4.183882 3.135689 0.000000 9 C 2.174823 2.972673 3.444509 0.000000 10 O 2.924467 3.196179 4.379516 1.206143 0.000000 11 O 3.005462 3.849203 3.112414 1.379186 2.265831 12 C 4.299397 4.841953 4.109829 2.431571 2.726651 13 H 4.949568 4.681207 3.936941 2.893287 3.043824 14 H 4.787902 5.700818 4.435272 3.237588 3.715009 15 H 4.416762 5.190818 5.013331 2.594583 2.469078 16 C 4.948352 2.146713 2.870446 3.424689 3.540534 17 O 5.538561 3.270623 2.998559 3.750272 3.899114 18 O 5.542782 2.328185 4.140383 4.127009 3.889152 19 C 6.760557 3.755429 5.265662 5.104285 4.655455 20 H 6.645224 4.105956 5.603689 4.829387 4.189156 21 H 7.346045 4.165159 6.066184 5.873510 5.354657 22 H 7.361874 4.351959 5.243186 5.623706 5.322618 11 12 13 14 15 11 O 0.000000 12 C 1.451010 0.000000 13 H 2.068713 1.096922 0.000000 14 H 2.001402 1.095137 1.816399 0.000000 15 H 2.106219 1.094477 1.807276 1.815670 0.000000 16 C 3.694955 4.157657 3.537344 5.001333 4.681516 17 O 3.604348 3.714565 2.870513 4.447128 4.356236 18 O 4.706804 5.090825 4.475335 6.049420 5.383091 19 C 5.550618 5.581935 4.793457 6.544553 5.771383 20 H 5.268915 5.092157 4.332450 6.091414 5.113762 21 H 6.470852 6.581632 5.844053 7.573213 6.703932 22 H 5.832236 5.764895 4.844783 6.621589 6.096031 16 17 18 19 20 16 C 0.000000 17 O 1.209204 0.000000 18 O 1.377298 2.275663 0.000000 19 C 2.408002 2.707071 1.448810 0.000000 20 H 2.818338 2.925802 2.073283 1.094997 0.000000 21 H 3.241773 3.728142 2.001400 1.095105 1.814032 22 H 2.595530 2.505712 2.100706 1.095146 1.803415 21 22 21 H 0.000000 22 H 1.815713 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3171899 0.6806952 0.5780970 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.9256014991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000125 -0.000199 -0.000103 Rot= 1.000000 -0.000003 -0.000027 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.203148547835 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.31D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.28D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.64D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.44D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=2.16D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.42D-06 Max=5.09D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.87D-07 Max=7.25D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 49 RMS=1.63D-07 Max=1.13D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 15 RMS=2.46D-08 Max=2.98D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.12D-09 Max=2.91D-08 NDo= 69 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 -0.000269794 0.000319007 -0.002785992 2 6 -0.006487245 0.000108196 0.000757209 3 6 0.001482701 -0.001332701 -0.000630807 4 6 -0.000509944 -0.002670029 -0.003247442 5 1 0.000312229 0.000164182 -0.000284456 6 1 -0.000811178 -0.000030522 0.000371459 7 1 0.000317272 -0.000049051 -0.000012354 8 1 -0.000256572 -0.000470844 -0.000313030 9 6 -0.004425093 0.000808947 -0.000089106 10 8 -0.002053074 0.005009235 -0.000711643 11 8 -0.002842955 -0.001041776 0.000073598 12 6 0.002025505 -0.000190926 -0.000266628 13 1 0.000212874 0.000209565 -0.000096654 14 1 0.000271260 -0.000199486 0.000030731 15 1 0.000253064 -0.000031837 -0.000017888 16 6 0.002312873 -0.000071020 0.001499632 17 8 0.004531918 0.000896253 0.002961793 18 8 0.004094938 0.000429287 0.002816506 19 6 0.001544984 -0.001413886 0.000063009 20 1 -0.000031014 -0.000028072 -0.000027880 21 1 0.000106875 -0.000173671 -0.000051014 22 1 0.000220377 -0.000240852 -0.000039043 ------------------------------------------------------------------- Cartesian Forces: Max 0.006487245 RMS 0.001763566 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 = 0.000000012 at pt 70 Maximum DWI gradient std dev = 0.001800474 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 5.84670 # 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 -1.641746 2.014603 -0.053299 2 6 0 -2.039661 1.038586 -0.885656 3 6 0 0.600071 1.324538 0.084601 4 6 0 -0.477324 1.689580 0.795629 5 1 0 -2.080928 3.008488 -0.019661 6 1 0 -2.821593 1.165135 -1.635981 7 1 0 0.702353 1.596066 -0.979653 8 1 0 -0.597374 1.596488 1.873405 9 6 0 -1.533928 -0.367297 -0.782410 10 8 0 -0.943830 -1.080182 -1.555848 11 8 0 -1.950637 -0.807836 0.456160 12 6 0 -1.720447 -2.196272 0.809289 13 1 0 -0.712864 -2.270346 1.236545 14 1 0 -2.496792 -2.386954 1.557822 15 1 0 -1.826178 -2.844413 -0.066249 16 6 0 1.577354 0.318021 0.507499 17 8 0 1.519307 -0.475798 1.417815 18 8 0 2.546099 0.270463 -0.470571 19 6 0 3.547996 -0.769268 -0.351091 20 1 0 3.112754 -1.710188 -0.703587 21 1 0 4.345916 -0.416314 -1.012934 22 1 0 3.886029 -0.860398 0.686555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343043 0.000000 3 C 2.349670 2.826898 0.000000 4 C 1.477227 2.385667 1.341489 0.000000 5 H 1.087115 2.152246 3.167698 2.230642 0.000000 6 H 2.149074 1.091064 3.833223 3.418094 2.561059 7 H 2.555016 2.799689 1.103098 2.133543 3.265451 8 H 2.231080 3.162888 2.169711 1.088429 2.788973 9 C 2.493327 1.497643 2.857966 2.799529 3.503844 10 O 3.510333 2.477737 3.295055 3.663148 4.513323 11 O 2.884636 2.284222 3.345323 2.919413 3.848078 12 C 4.299038 3.665930 4.278561 4.079876 5.282673 13 H 4.570263 4.148874 3.996744 3.991353 5.596046 14 H 4.764506 4.232479 5.053327 4.612734 5.636682 15 H 4.862533 3.974253 4.825929 4.808257 5.858627 16 C 3.681778 3.942447 1.465265 2.487145 4.571601 17 O 4.284686 4.501732 2.421501 3.010401 5.212320 18 O 4.555676 4.668137 2.281736 3.571868 5.395320 19 C 5.896783 5.897118 3.641994 4.854287 6.787199 20 H 6.074719 5.842626 4.018007 5.166694 7.050389 21 H 6.533173 6.550460 4.273933 5.565009 7.349842 22 H 6.274497 6.418083 3.991719 5.055011 7.146440 6 7 8 9 10 6 H 0.000000 7 H 3.610355 0.000000 8 H 4.177200 3.135160 0.000000 9 C 2.176009 2.982390 3.433211 0.000000 10 O 2.928116 3.194405 4.363985 1.206079 0.000000 11 O 3.004702 3.857286 3.101721 1.379050 2.266277 12 C 4.300108 4.842737 4.096177 2.431757 2.728124 13 H 4.949815 4.675843 3.920629 2.893427 3.044223 14 H 4.787819 5.704187 4.424386 3.237716 3.716757 15 H 4.419433 5.190918 4.999381 2.595072 2.471832 16 C 4.966170 2.147241 2.868731 3.437092 3.545242 17 O 5.555335 3.272291 2.997044 3.764971 3.908324 18 O 5.565135 2.327184 4.139322 4.141328 3.896367 19 C 6.779714 3.753343 5.265860 5.116011 4.660966 20 H 6.659828 4.100922 5.598217 4.837480 4.192747 21 H 7.366298 4.162491 6.067820 5.884565 5.358814 22 H 7.381677 4.352730 5.248410 5.637104 5.329561 11 12 13 14 15 11 O 0.000000 12 C 1.451014 0.000000 13 H 2.068820 1.096932 0.000000 14 H 2.001389 1.095159 1.816375 0.000000 15 H 2.106193 1.094455 1.807289 1.815654 0.000000 16 C 3.703634 4.157913 3.532173 5.001873 4.681261 17 O 3.616011 3.718379 2.869816 4.449851 4.359478 18 O 4.716162 5.091781 4.471106 6.050371 5.383561 19 C 5.557707 5.580261 4.788397 6.542195 5.767937 20 H 5.272303 5.087721 4.325880 6.085966 5.107417 21 H 6.477507 6.579476 5.838564 7.570658 6.699747 22 H 5.841448 5.764738 4.841514 6.620415 6.093631 16 17 18 19 20 16 C 0.000000 17 O 1.209212 0.000000 18 O 1.377443 2.275348 0.000000 19 C 2.408901 2.707532 1.448832 0.000000 20 H 2.817413 2.926283 2.073252 1.094997 0.000000 21 H 3.242823 3.728511 2.001290 1.095120 1.813972 22 H 2.598214 2.506797 2.100762 1.095117 1.803495 21 22 21 H 0.000000 22 H 1.815756 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3189608 0.6784463 0.5766627 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.7731573111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000145 -0.000198 -0.000101 Rot= 1.000000 -0.000004 -0.000026 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.203858021752 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.32D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.29D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=4.60D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.43D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=2.13D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.40D-06 Max=5.03D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.82D-07 Max=7.21D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.64D-07 Max=1.13D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.45D-08 Max=2.96D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.09D-09 Max=2.85D-08 NDo= 69 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 -0.000249348 0.000251668 -0.002505349 2 6 -0.005985819 0.000164656 0.000737141 3 6 0.001352627 -0.001365686 -0.000737442 4 6 -0.000402254 -0.002537103 -0.003074202 5 1 0.000288501 0.000144716 -0.000251172 6 1 -0.000739111 -0.000012065 0.000342046 7 1 0.000287380 -0.000064912 -0.000025854 8 1 -0.000218714 -0.000434720 -0.000294908 9 6 -0.004241755 0.000763439 -0.000067986 10 8 -0.002190831 0.004713793 -0.000717006 11 8 -0.002919563 -0.001066075 0.000002102 12 6 0.002020588 -0.000177826 -0.000297787 13 1 0.000210510 0.000215786 -0.000099740 14 1 0.000273372 -0.000199235 0.000027612 15 1 0.000255069 -0.000031690 -0.000019789 16 6 0.002192598 -0.000061830 0.001361874 17 8 0.004320159 0.001027308 0.002871021 18 8 0.003961523 0.000419281 0.002684437 19 6 0.001497333 -0.001331940 0.000149623 20 1 -0.000026064 -0.000025317 -0.000018318 21 1 0.000107085 -0.000166247 -0.000038103 22 1 0.000206711 -0.000226002 -0.000028200 ------------------------------------------------------------------- Cartesian Forces: Max 0.005985819 RMS 0.001680869 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 = 0.000000010 at pt 70 Maximum DWI gradient std dev = 0.001782552 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 6.02387 # 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 -1.642197 2.015102 -0.058125 2 6 0 -2.051492 1.038901 -0.884192 3 6 0 0.602741 1.321705 0.082984 4 6 0 -0.478046 1.684503 0.789489 5 1 0 -2.074256 3.012174 -0.025387 6 1 0 -2.839209 1.165048 -1.628238 7 1 0 0.709032 1.594305 -0.980529 8 1 0 -0.602329 1.586255 1.866654 9 6 0 -1.542484 -0.365746 -0.782515 10 8 0 -0.947289 -1.073160 -1.556980 11 8 0 -1.955192 -0.809485 0.456110 12 6 0 -1.716307 -2.196627 0.808637 13 1 0 -0.707569 -2.265030 1.234136 14 1 0 -2.490203 -2.391870 1.558558 15 1 0 -1.819925 -2.845234 -0.066782 16 6 0 1.581750 0.317910 0.510162 17 8 0 1.525808 -0.474125 1.422174 18 8 0 2.552100 0.271101 -0.466536 19 6 0 3.551033 -0.771921 -0.350696 20 1 0 3.112157 -1.710864 -0.703954 21 1 0 4.348573 -0.420288 -1.013723 22 1 0 3.890958 -0.865752 0.686062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342712 0.000000 3 C 2.353818 2.839078 0.000000 4 C 1.477495 2.386156 1.341221 0.000000 5 H 1.087152 2.152178 3.167924 2.230385 0.000000 6 H 2.149578 1.090878 3.847056 3.419112 2.562451 7 H 2.560503 2.817490 1.103026 2.133132 3.266396 8 H 2.229352 3.157028 2.168793 1.088754 2.789199 9 C 2.490606 1.497485 2.863314 2.794234 3.502337 10 O 3.502403 2.476432 3.290510 3.651139 4.506195 11 O 2.888026 2.285216 3.350256 2.917718 3.853711 12 C 4.300631 3.666969 4.275888 4.073920 5.287280 13 H 4.567603 4.148422 3.988325 3.981106 5.594918 14 H 4.770133 4.234345 5.053143 4.610537 5.646732 15 H 4.863592 3.975964 4.822357 4.801287 5.863073 16 C 3.687444 3.957840 1.465791 2.487642 4.572992 17 O 4.292295 4.517261 2.422910 3.012541 5.216337 18 O 4.560753 4.685832 2.281610 3.571707 5.395486 19 C 5.901079 5.912020 3.641946 4.854639 6.787420 20 H 6.074850 5.852945 4.014090 5.162214 7.047441 21 H 6.537096 6.565581 4.274174 5.565786 7.349241 22 H 6.282431 6.434758 3.995127 5.059911 7.150402 6 7 8 9 10 6 H 0.000000 7 H 3.632328 0.000000 8 H 4.170769 3.134674 0.000000 9 C 2.177171 2.991711 3.422323 0.000000 10 O 2.931556 3.192346 4.348881 1.206022 0.000000 11 O 3.004126 3.865259 3.091835 1.378921 2.266699 12 C 4.301177 4.842990 4.082958 2.431893 2.729416 13 H 4.950001 4.669686 3.904299 2.893310 3.044397 14 H 4.788437 5.707158 4.414121 3.237896 3.718354 15 H 4.422606 5.190382 4.985861 2.595594 2.474354 16 C 4.983501 2.147785 2.866875 3.449527 3.550238 17 O 5.571829 3.273913 2.995279 3.779790 3.917961 18 O 5.587031 2.326362 4.138095 4.155843 3.904079 19 C 6.798467 3.751358 5.265743 5.127900 4.666987 20 H 6.674124 4.095809 5.592533 4.845740 4.196835 21 H 7.386145 4.160042 6.069121 5.895845 5.363537 22 H 7.401033 4.353626 5.253167 5.650576 5.336937 11 12 13 14 15 11 O 0.000000 12 C 1.451036 0.000000 13 H 2.068937 1.096941 0.000000 14 H 2.001392 1.095178 1.816348 0.000000 15 H 2.106178 1.094434 1.807308 1.815638 0.000000 16 C 3.712667 4.158024 3.526570 5.002283 4.680784 17 O 3.628100 3.722197 2.868915 4.452492 4.362692 18 O 4.725952 5.092646 4.466507 6.051217 5.383860 19 C 5.565146 5.578414 4.782965 6.539572 5.764236 20 H 5.276007 5.083105 4.318981 6.080227 5.100805 21 H 6.484546 6.577169 5.832711 7.567868 6.695329 22 H 5.850941 5.764345 4.837852 6.618874 6.090920 16 17 18 19 20 16 C 0.000000 17 O 1.209221 0.000000 18 O 1.377573 2.275052 0.000000 19 C 2.409747 2.708004 1.448854 0.000000 20 H 2.816407 2.926849 2.073214 1.094997 0.000000 21 H 3.243836 3.728873 2.001187 1.095136 1.813910 22 H 2.600853 2.507821 2.100823 1.095089 1.803577 21 22 21 H 0.000000 22 H 1.815797 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3207612 0.6761884 0.5752181 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.6212141382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000165 -0.000196 -0.000097 Rot= 1.000000 -0.000004 -0.000025 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204531516491 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.33D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=2.30D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=4.56D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.42D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=2.11D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.38D-06 Max=4.98D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.85D-07 Max=7.17D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.65D-07 Max=1.14D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.44D-08 Max=2.93D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.06D-09 Max=2.81D-08 NDo= 69 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 -0.000223159 0.000191214 -0.002243963 2 6 -0.005528584 0.000212531 0.000724410 3 6 0.001237698 -0.001386202 -0.000824539 4 6 -0.000299440 -0.002404957 -0.002900646 5 1 0.000267510 0.000127430 -0.000220655 6 1 -0.000675228 0.000004091 0.000316996 7 1 0.000259104 -0.000079411 -0.000037934 8 1 -0.000183889 -0.000399874 -0.000276536 9 6 -0.004067279 0.000717185 -0.000056470 10 8 -0.002310402 0.004417720 -0.000722301 11 8 -0.002977682 -0.001085309 -0.000068826 12 6 0.002007893 -0.000160396 -0.000329426 13 1 0.000207059 0.000221127 -0.000102535 14 1 0.000274417 -0.000197710 0.000024127 15 1 0.000256056 -0.000030972 -0.000021785 16 6 0.002082322 -0.000048933 0.001233737 17 8 0.004111220 0.001145115 0.002775263 18 8 0.003825614 0.000401188 0.002547868 19 6 0.001455601 -0.001251188 0.000234742 20 1 -0.000020141 -0.000023028 -0.000008938 21 1 0.000107744 -0.000158625 -0.000025271 22 1 0.000193566 -0.000210996 -0.000017317 ------------------------------------------------------------------- Cartesian Forces: Max 0.005528584 RMS 0.001602910 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 = 0.000000009 at pt 70 Maximum DWI gradient std dev = 0.001776330 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 6.20104 # 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 -1.642612 2.015502 -0.062660 2 6 0 -2.063000 1.039330 -0.882671 3 6 0 0.605315 1.318693 0.081113 4 6 0 -0.478589 1.679445 0.783401 5 1 0 -2.067736 3.015614 -0.030662 6 1 0 -2.856171 1.165342 -1.620655 7 1 0 0.715356 1.592097 -0.981731 8 1 0 -0.606680 1.576369 1.859990 9 6 0 -1.551119 -0.364214 -0.782609 10 8 0 -0.951110 -1.066248 -1.558180 11 8 0 -1.960066 -0.811245 0.455942 12 6 0 -1.711986 -2.196959 0.807883 13 1 0 -0.702073 -2.259315 1.231544 14 1 0 -2.483271 -2.396997 1.559252 15 1 0 -1.813334 -2.846081 -0.067399 16 6 0 1.586148 0.317824 0.512695 17 8 0 1.532314 -0.472185 1.426605 18 8 0 2.558193 0.271736 -0.462514 19 6 0 3.554144 -0.774539 -0.350097 20 1 0 3.111693 -1.711521 -0.704101 21 1 0 4.351391 -0.424271 -1.014224 22 1 0 3.895812 -0.870998 0.685819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342407 0.000000 3 C 2.357835 2.850759 0.000000 4 C 1.477736 2.386609 1.340969 0.000000 5 H 1.087188 2.152125 3.168159 2.230119 0.000000 6 H 2.150081 1.090697 3.860235 3.420042 2.563828 7 H 2.565925 2.834542 1.102949 2.132798 3.267496 8 H 2.227684 3.151423 2.167886 1.089070 2.789386 9 C 2.487920 1.497321 2.868518 2.789131 3.500793 10 O 3.494559 2.475090 3.285983 3.639384 4.499085 11 O 2.891406 2.286287 3.355341 2.916426 3.859175 12 C 4.302033 3.668072 4.272925 4.067970 5.291563 13 H 4.564388 4.147660 3.979308 3.970467 5.593127 14 H 4.775715 4.236502 5.052782 4.608478 5.656576 15 H 4.864582 3.977866 4.818429 4.794350 5.867328 16 C 3.692970 3.972895 1.466300 2.488058 4.574294 17 O 4.299610 4.532517 2.424236 3.014457 5.220031 18 O 4.565892 4.703314 2.281531 3.571554 5.395793 19 C 5.905355 5.926725 3.641862 4.854874 6.787697 20 H 6.074995 5.863149 4.010074 5.157659 7.044559 21 H 6.541104 6.580566 4.274433 5.566488 7.348836 22 H 6.290170 6.451120 3.998473 5.064550 7.154229 6 7 8 9 10 6 H 0.000000 7 H 3.653238 0.000000 8 H 4.164618 3.134231 0.000000 9 C 2.178308 3.000618 3.411914 0.000000 10 O 2.934818 3.190016 4.334275 1.205974 0.000000 11 O 3.003691 3.873091 3.082808 1.378798 2.267092 12 C 4.302560 4.842691 4.070214 2.431974 2.730511 13 H 4.950096 4.662731 3.887996 2.892940 3.044337 14 H 4.789689 5.709700 4.404506 3.238121 3.719784 15 H 4.426243 5.189190 4.972817 2.596141 2.476623 16 C 5.000367 2.148339 2.864896 3.461998 3.555539 17 O 5.588031 3.275479 2.993274 3.794712 3.928007 18 O 5.608491 2.325724 4.136728 4.170532 3.912275 19 C 6.816862 3.749486 5.265331 5.139956 4.673529 20 H 6.688185 4.090648 5.586688 4.854195 4.201451 21 H 7.405646 4.157830 6.070102 5.907358 5.368849 22 H 7.419958 4.354637 5.257444 5.664112 5.344745 11 12 13 14 15 11 O 0.000000 12 C 1.451072 0.000000 13 H 2.069060 1.096951 0.000000 14 H 2.001410 1.095194 1.816319 0.000000 15 H 2.106175 1.094417 1.807332 1.815623 0.000000 16 C 3.722049 4.158000 3.520560 5.002569 4.680094 17 O 3.640585 3.726010 2.867816 4.455044 4.365866 18 O 4.736146 5.093408 4.461546 6.051945 5.383972 19 C 5.572931 5.576408 4.777189 6.536694 5.760297 20 H 5.280050 5.078348 4.311799 6.074229 5.093967 21 H 6.491966 6.574728 5.826522 7.564855 6.690701 22 H 5.860692 5.763720 4.833817 6.616967 6.087909 16 17 18 19 20 16 C 0.000000 17 O 1.209232 0.000000 18 O 1.377690 2.274779 0.000000 19 C 2.410535 2.708484 1.448878 0.000000 20 H 2.815337 2.927507 2.073171 1.094997 0.000000 21 H 3.244805 3.729227 2.001092 1.095150 1.813847 22 H 2.603424 2.508772 2.100888 1.095063 1.803663 21 22 21 H 0.000000 22 H 1.815836 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3225873 0.6739230 0.5737636 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.4696760231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000184 -0.000193 -0.000092 Rot= 1.000000 -0.000004 -0.000024 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205171508064 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=2.30D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=4.53D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.41D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=2.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.36D-06 Max=4.93D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.88D-07 Max=7.13D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.65D-07 Max=1.16D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.43D-08 Max=2.90D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.03D-09 Max=2.81D-08 NDo= 69 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 -0.000193468 0.000137127 -0.002001270 2 6 -0.005111250 0.000252486 0.000717851 3 6 0.001136348 -0.001395533 -0.000894425 4 6 -0.000202249 -0.002273769 -0.002729129 5 1 0.000248738 0.000112043 -0.000192727 6 1 -0.000618469 0.000018127 0.000295735 7 1 0.000232614 -0.000092441 -0.000048632 8 1 -0.000151974 -0.000366363 -0.000258204 9 6 -0.003901042 0.000670834 -0.000052301 10 8 -0.002413307 0.004125088 -0.000728199 11 8 -0.003018134 -0.001100306 -0.000137514 12 6 0.001987478 -0.000139988 -0.000360714 13 1 0.000202569 0.000225488 -0.000104970 14 1 0.000274391 -0.000195080 0.000020369 15 1 0.000256023 -0.000029773 -0.000023823 16 6 0.001980648 -0.000033623 0.001114674 17 8 0.003907082 0.001249595 0.002675731 18 8 0.003687911 0.000375945 0.002408567 19 6 0.001419634 -0.001171909 0.000317887 20 1 -0.000013354 -0.000021188 0.000000186 21 1 0.000108793 -0.000150824 -0.000012610 22 1 0.000181019 -0.000195937 -0.000006482 ------------------------------------------------------------------- Cartesian Forces: Max 0.005111250 RMS 0.001529459 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 = 0.000000008 at pt 70 Maximum DWI gradient std dev = 0.001783193 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 6.37821 # 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 -1.642978 2.015806 -0.066899 2 6 0 -2.074192 1.039864 -0.881081 3 6 0 0.607801 1.315519 0.079005 4 6 0 -0.478944 1.674424 0.777389 5 1 0 -2.061354 3.018818 -0.035487 6 1 0 -2.872530 1.166001 -1.613190 7 1 0 0.721311 1.589442 -0.983254 8 1 0 -0.610422 1.566867 1.853442 9 6 0 -1.559826 -0.362710 -0.782707 10 8 0 -0.955289 -1.059474 -1.559451 11 8 0 -1.965244 -0.813117 0.455650 12 6 0 -1.707500 -2.197262 0.807018 13 1 0 -0.696401 -2.253207 1.228769 14 1 0 -2.476015 -2.402311 1.559891 15 1 0 -1.806420 -2.846943 -0.068108 16 6 0 1.590549 0.317772 0.515097 17 8 0 1.538810 -0.469979 1.431091 18 8 0 2.564364 0.272356 -0.458525 19 6 0 3.557340 -0.777113 -0.349282 20 1 0 3.111400 -1.712165 -0.704010 21 1 0 4.354385 -0.428245 -1.014410 22 1 0 3.900581 -0.876105 0.685849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342125 0.000000 3 C 2.361715 2.861964 0.000000 4 C 1.477951 2.387049 1.340734 0.000000 5 H 1.087225 2.152080 3.168395 2.229839 0.000000 6 H 2.150578 1.090522 3.872800 3.420909 2.565168 7 H 2.571256 2.850844 1.102866 2.132533 3.268731 8 H 2.226079 3.146104 2.166995 1.089379 2.789519 9 C 2.485284 1.497152 2.873605 2.784264 3.499229 10 O 3.486829 2.473733 3.281521 3.627937 4.492028 11 O 2.894774 2.287413 3.360582 2.915556 3.864476 12 C 4.303236 3.669214 4.269689 4.062042 5.295519 13 H 4.560619 4.146577 3.969723 3.959460 5.590679 14 H 4.781230 4.238913 5.052247 4.606558 5.666200 15 H 4.865495 3.979937 4.814165 4.787464 5.871388 16 C 3.698342 3.987613 1.466788 2.488394 4.575499 17 O 4.306608 4.547477 2.425472 3.016143 5.223383 18 O 4.571074 4.720575 2.281505 3.571414 5.396228 19 C 5.909606 5.941243 3.641747 4.854998 6.788025 20 H 6.075178 5.873277 4.005994 5.153067 7.041768 21 H 6.545191 6.595432 4.274712 5.567120 7.348622 22 H 6.297685 6.467158 4.001734 5.068907 7.157892 6 7 8 9 10 6 H 0.000000 7 H 3.673121 0.000000 8 H 4.158769 3.133827 0.000000 9 C 2.179415 3.009104 3.402046 0.000000 10 O 2.937931 3.187436 4.320236 1.205933 0.000000 11 O 3.003361 3.880762 3.074684 1.378680 2.267451 12 C 4.304212 4.841831 4.057985 2.431998 2.731402 13 H 4.950076 4.654988 3.871766 2.892321 3.044042 14 H 4.791505 5.711793 4.395564 3.238386 3.721036 15 H 4.430303 5.187333 4.960290 2.596704 2.478623 16 C 5.016788 2.148901 2.862810 3.474509 3.561158 17 O 5.603927 3.276977 2.991040 3.809718 3.938448 18 O 5.629535 2.325274 4.135241 4.185373 3.920939 19 C 6.834938 3.747741 5.264644 5.152182 4.680605 20 H 6.702079 4.085475 5.580732 4.862877 4.206631 21 H 7.424854 4.155870 6.070779 5.919111 5.374771 22 H 7.438468 4.355753 5.261230 5.677701 5.352988 11 12 13 14 15 11 O 0.000000 12 C 1.451120 0.000000 13 H 2.069188 1.096962 0.000000 14 H 2.001443 1.095207 1.816287 0.000000 15 H 2.106180 1.094402 1.807361 1.815608 0.000000 16 C 3.731770 4.157852 3.514171 5.002738 4.679203 17 O 3.653440 3.729812 2.866532 4.457501 4.368994 18 O 4.746716 5.094058 4.456233 6.052542 5.383883 19 C 5.581053 5.574261 4.771101 6.533573 5.756142 20 H 5.284450 5.073492 4.304382 6.068011 5.086948 21 H 6.499763 6.572174 5.820033 7.561635 6.685888 22 H 5.870679 5.762873 4.829432 6.614698 6.084613 16 17 18 19 20 16 C 0.000000 17 O 1.209245 0.000000 18 O 1.377795 2.274526 0.000000 19 C 2.411263 2.708971 1.448903 0.000000 20 H 2.814223 2.928262 2.073121 1.094996 0.000000 21 H 3.245724 3.729568 2.001006 1.095165 1.813784 22 H 2.605906 2.509639 2.100960 1.095039 1.803750 21 22 21 H 0.000000 22 H 1.815874 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3244352 0.6716511 0.5722994 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.3184165609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000203 -0.000188 -0.000085 Rot= 1.000000 -0.000004 -0.000023 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205780288241 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=2.30D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=4.49D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.41D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=2.06D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.34D-06 Max=4.88D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.91D-07 Max=7.10D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.66D-07 Max=1.18D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.42D-08 Max=2.87D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.01D-09 Max=2.81D-08 NDo= 69 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 -0.000162091 0.000088975 -0.001776659 2 6 -0.004729894 0.000285236 0.000716284 3 6 0.001047036 -0.001395061 -0.000949298 4 6 -0.000111229 -0.002143955 -0.002561596 5 1 0.000231769 0.000098325 -0.000167215 6 1 -0.000567894 0.000030216 0.000277716 7 1 0.000208000 -0.000103971 -0.000058006 8 1 -0.000122834 -0.000334258 -0.000240158 9 6 -0.003742376 0.000624981 -0.000053493 10 8 -0.002501036 0.003839350 -0.000735174 11 8 -0.003041719 -0.001111725 -0.000202499 12 6 0.001959495 -0.000117857 -0.000390960 13 1 0.000197101 0.000228780 -0.000106987 14 1 0.000273294 -0.000191506 0.000016415 15 1 0.000254980 -0.000028182 -0.000025864 16 6 0.001886385 -0.000016994 0.001004217 17 8 0.003709318 0.001340938 0.002573560 18 8 0.003549081 0.000344569 0.002268066 19 6 0.001389143 -0.001094310 0.000398628 20 1 -0.000005820 -0.000019767 0.000008997 21 1 0.000110170 -0.000142868 -0.000000203 22 1 0.000169122 -0.000180916 0.000004229 ------------------------------------------------------------------- Cartesian Forces: Max 0.004729894 RMS 0.001460299 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 = 0.000000007 at pt 70 Maximum DWI gradient std dev = 0.001804437 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 6.55539 # 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 -1.643288 2.016017 -0.070836 2 6 0 -2.085076 1.040498 -0.879409 3 6 0 0.610208 1.312198 0.076677 4 6 0 -0.479105 1.669459 0.771468 5 1 0 -2.055103 3.021795 -0.039863 6 1 0 -2.888330 1.167009 -1.605802 7 1 0 0.726892 1.586346 -0.985090 8 1 0 -0.613557 1.557782 1.847038 9 6 0 -1.568599 -0.361241 -0.782820 10 8 0 -0.959824 -1.052863 -1.560798 11 8 0 -1.970711 -0.815097 0.455232 12 6 0 -1.702864 -2.197527 0.806039 13 1 0 -0.690581 -2.246720 1.225815 14 1 0 -2.468458 -2.407789 1.560463 15 1 0 -1.799203 -2.847807 -0.068914 16 6 0 1.594953 0.317757 0.517363 17 8 0 1.545284 -0.467511 1.435619 18 8 0 2.570595 0.272945 -0.454588 19 6 0 3.560629 -0.779633 -0.348235 20 1 0 3.111317 -1.712800 -0.703667 21 1 0 4.357571 -0.432189 -1.014255 22 1 0 3.905259 -0.881042 0.686177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341866 0.000000 3 C 2.365453 2.872713 0.000000 4 C 1.478142 2.387495 1.340512 0.000000 5 H 1.087263 2.152039 3.168626 2.229539 0.000000 6 H 2.151061 1.090352 3.884789 3.421730 2.566450 7 H 2.576477 2.866406 1.102779 2.132330 3.270086 8 H 2.224537 3.141092 2.166123 1.089678 2.789585 9 C 2.482711 1.496981 2.878599 2.779668 3.497657 10 O 3.479243 2.472376 3.277169 3.616848 4.485055 11 O 2.898130 2.288575 3.365981 2.915117 3.869623 12 C 4.304231 3.670372 4.266197 4.056151 5.299146 13 H 4.556301 4.145165 3.959604 3.948115 5.587586 14 H 4.786659 4.241538 5.051545 4.604779 5.675588 15 H 4.866323 3.982153 4.809584 4.780648 5.875250 16 C 3.703549 4.001992 1.467256 2.488651 4.576596 17 O 4.313272 4.562122 2.426613 3.017596 5.226384 18 O 4.576284 4.737603 2.281536 3.571293 5.396782 19 C 5.913828 5.955587 3.641605 4.855022 6.788401 20 H 6.075428 5.883369 4.001887 5.148478 7.039099 21 H 6.549356 6.610196 4.275014 5.567689 7.348594 22 H 6.304950 6.482861 4.004890 5.072965 7.161367 6 7 8 9 10 6 H 0.000000 7 H 3.692013 0.000000 8 H 4.153239 3.133459 0.000000 9 C 2.180490 3.017166 3.392773 0.000000 10 O 2.940916 3.184631 4.306821 1.205901 0.000000 11 O 3.003103 3.888253 3.067498 1.378568 2.267774 12 C 4.306090 4.840408 4.046308 2.431963 2.732084 13 H 4.949919 4.646475 3.855656 2.891463 3.043518 14 H 4.793820 5.713424 4.387315 3.238685 3.722106 15 H 4.434746 5.184810 4.948317 2.597277 2.480343 16 C 5.032781 2.149468 2.860632 3.487059 3.567106 17 O 5.619504 3.278403 2.988591 3.824792 3.949268 18 O 5.650177 2.325015 4.133656 4.200340 3.930054 19 C 6.852734 3.746132 5.263703 5.164581 4.688226 20 H 6.715870 4.080324 5.574719 4.871816 4.212408 21 H 7.443819 4.154174 6.071169 5.931111 5.381323 22 H 7.456576 4.356966 5.264519 5.691332 5.361665 11 12 13 14 15 11 O 0.000000 12 C 1.451179 0.000000 13 H 2.069318 1.096972 0.000000 14 H 2.001489 1.095217 1.816254 0.000000 15 H 2.106195 1.094390 1.807394 1.815595 0.000000 16 C 3.741815 4.157594 3.507437 5.002796 4.678121 17 O 3.666633 3.733603 2.865082 4.459864 4.372073 18 O 4.757632 5.094591 4.450588 6.053001 5.383584 19 C 5.589503 5.571995 4.764743 6.530231 5.751797 20 H 5.289227 5.068580 4.296790 6.061615 5.079799 21 H 6.507930 6.569532 5.813284 7.558230 6.680924 22 H 5.880876 5.761817 4.824731 6.612080 6.081054 16 17 18 19 20 16 C 0.000000 17 O 1.209259 0.000000 18 O 1.377887 2.274295 0.000000 19 C 2.411930 2.709459 1.448930 0.000000 20 H 2.813083 2.929121 2.073067 1.094996 0.000000 21 H 3.246587 3.729891 2.000931 1.095178 1.813719 22 H 2.608281 2.510409 2.101037 1.095016 1.803838 21 22 21 H 0.000000 22 H 1.815908 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3263005 0.6693738 0.5708257 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.1672887312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000221 -0.000183 -0.000078 Rot= 1.000000 -0.000004 -0.000022 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206359980430 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=2.30D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=4.46D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.40D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.35D-06 Max=4.83D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.93D-07 Max=7.06D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.67D-07 Max=1.19D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.41D-08 Max=2.85D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.98D-09 Max=2.80D-08 NDo= 69 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 -0.000130439 0.000046392 -0.001569466 2 6 -0.004380980 0.000311509 0.000718575 3 6 0.000968292 -0.001386227 -0.000991198 4 6 -0.000026756 -0.002016086 -0.002399576 5 1 0.000216278 0.000086084 -0.000143961 6 1 -0.000522684 0.000040524 0.000262432 7 1 0.000185290 -0.000114026 -0.000066121 8 1 -0.000096334 -0.000303633 -0.000222607 9 6 -0.003590665 0.000580153 -0.000058321 10 8 -0.002574974 0.003563304 -0.000743532 11 8 -0.003049207 -0.001120048 -0.000262590 12 6 0.001924176 -0.000095113 -0.000419621 13 1 0.000190732 0.000230930 -0.000108542 14 1 0.000271130 -0.000187143 0.000012334 15 1 0.000252943 -0.000026280 -0.000027877 16 6 0.001798527 0.000000081 0.000901856 17 8 0.003519133 0.001419527 0.002469852 18 8 0.003409756 0.000308104 0.002127712 19 6 0.001363728 -0.001018527 0.000476586 20 1 0.000002333 -0.000018728 0.000017450 21 1 0.000111813 -0.000134786 0.000011879 22 1 0.000157907 -0.000166012 0.000014740 ------------------------------------------------------------------- Cartesian Forces: Max 0.004380980 RMS 0.001395215 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 = 0.000000006 at pt 70 Maximum DWI gradient std dev = 0.001840493 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 6.73256 # 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 -1.643536 2.016137 -0.074470 2 6 0 -2.095658 1.041224 -0.877645 3 6 0 0.612545 1.308747 0.074146 4 6 0 -0.479069 1.664566 0.765656 5 1 0 -2.048978 3.024554 -0.043795 6 1 0 -2.903612 1.168348 -1.598454 7 1 0 0.732097 1.582819 -0.987228 8 1 0 -0.616088 1.549144 1.840800 9 6 0 -1.577429 -0.359813 -0.782955 10 8 0 -0.964710 -1.046433 -1.562227 11 8 0 -1.976446 -0.817184 0.454684 12 6 0 -1.698098 -2.197749 0.804942 13 1 0 -0.684646 -2.239872 1.222688 14 1 0 -2.460627 -2.413406 1.560955 15 1 0 -1.791709 -2.848664 -0.069824 16 6 0 1.599362 0.317786 0.519493 17 8 0 1.551726 -0.464788 1.440175 18 8 0 2.576870 0.273490 -0.450721 19 6 0 3.564022 -0.782089 -0.346946 20 1 0 3.111482 -1.713435 -0.703058 21 1 0 4.360963 -0.436085 -1.013737 22 1 0 3.909838 -0.885779 0.686822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341626 0.000000 3 C 2.369049 2.883026 0.000000 4 C 1.478309 2.387961 1.340304 0.000000 5 H 1.087304 2.151996 3.168851 2.229214 0.000000 6 H 2.151526 1.090190 3.896237 3.422522 2.567658 7 H 2.581573 2.881238 1.102689 2.132183 3.271551 8 H 2.223059 3.136408 2.165272 1.089969 2.789571 9 C 2.480213 1.496807 2.883522 2.775374 3.496091 10 O 3.471824 2.471034 3.272968 3.606162 4.478193 11 O 2.901472 2.289758 3.371538 2.915120 3.874622 12 C 4.305018 3.671525 4.262470 4.050315 5.302445 13 H 4.551451 4.143422 3.948994 3.936467 5.583866 14 H 4.791984 4.244342 5.050685 4.603144 5.684724 15 H 4.867059 3.984493 4.804709 4.773918 5.878908 16 C 3.708581 4.016034 1.467700 2.488832 4.577584 17 O 4.319588 4.576437 2.427657 3.018816 5.229029 18 O 4.581508 4.754388 2.281625 3.571194 5.397445 19 C 5.918021 5.969765 3.641445 4.854955 6.788829 20 H 6.075774 5.893466 3.997788 5.143935 7.036585 21 H 6.553596 6.624871 4.275343 5.568202 7.348752 22 H 6.311945 6.498222 4.007924 5.076709 7.164635 6 7 8 9 10 6 H 0.000000 7 H 3.709954 0.000000 8 H 4.148040 3.133126 0.000000 9 C 2.181530 3.024806 3.384137 0.000000 10 O 2.943792 3.181626 4.294083 1.205876 0.000000 11 O 3.002890 3.895552 3.061274 1.378460 2.268059 12 C 4.308153 4.838431 4.035214 2.431869 2.732558 13 H 4.949607 4.637225 3.839714 2.890379 3.042775 14 H 4.796568 5.714590 4.379776 3.239012 3.722989 15 H 4.439529 5.181627 4.936930 2.597855 2.481779 16 C 5.048359 2.150039 2.858376 3.499644 3.573390 17 O 5.634752 3.279751 2.985941 3.839914 3.960451 18 O 5.670427 2.324946 4.131991 4.215407 3.939598 19 C 6.870281 3.744670 5.262528 5.177156 4.696403 20 H 6.729618 4.075232 5.568700 4.881041 4.218815 21 H 7.462582 4.152751 6.071289 5.943364 5.388520 22 H 7.474291 4.358264 5.267307 5.704997 5.370777 11 12 13 14 15 11 O 0.000000 12 C 1.451247 0.000000 13 H 2.069448 1.096983 0.000000 14 H 2.001548 1.095223 1.816218 0.000000 15 H 2.106216 1.094381 1.807430 1.815583 0.000000 16 C 3.752167 4.157239 3.500398 5.002756 4.676864 17 O 3.680132 3.737384 2.863492 4.462139 4.375102 18 O 4.768859 5.095004 4.444634 6.053316 5.383067 19 C 5.598270 5.569636 4.758158 6.526690 5.747293 20 H 5.294397 5.063664 4.289082 6.055090 5.072574 21 H 6.516459 6.566831 5.806325 7.554662 6.675842 22 H 5.891259 5.760570 4.819752 6.609129 6.077258 16 17 18 19 20 16 C 0.000000 17 O 1.209274 0.000000 18 O 1.377970 2.274084 0.000000 19 C 2.412536 2.709947 1.448960 0.000000 20 H 2.811938 2.930086 2.073006 1.094995 0.000000 21 H 3.247392 3.730189 2.000867 1.095191 1.813655 22 H 2.610530 2.511068 2.101122 1.094996 1.803927 21 22 21 H 0.000000 22 H 1.815940 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3281792 0.6670918 0.5693426 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.0161353855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000238 -0.000177 -0.000069 Rot= 1.000000 -0.000004 -0.000020 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206912552031 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=2.30D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=4.42D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.39D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=2.02D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.35D-06 Max=4.78D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.95D-07 Max=7.03D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.67D-07 Max=1.20D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.40D-08 Max=2.82D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.95D-09 Max=2.78D-08 NDo= 69 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 -0.000099556 0.000009043 -0.001379001 2 6 -0.004061365 0.000332016 0.000723689 3 6 0.000898691 -0.001370451 -0.001021987 4 6 0.000050947 -0.001890832 -0.002244237 5 1 0.000202022 0.000075171 -0.000122817 6 1 -0.000482127 0.000049212 0.000249429 7 1 0.000164457 -0.000122672 -0.000073054 8 1 -0.000072329 -0.000274562 -0.000205717 9 6 -0.003445328 0.000536787 -0.000065396 10 8 -0.002636415 0.003299152 -0.000753383 11 8 -0.003041368 -0.001125580 -0.000316840 12 6 0.001881832 -0.000072717 -0.000446305 13 1 0.000183551 0.000231882 -0.000109604 14 1 0.000267913 -0.000182138 0.000008179 15 1 0.000249941 -0.000024138 -0.000029845 16 6 0.001716223 0.000016852 0.000807165 17 8 0.003337408 0.001485963 0.002365588 18 8 0.003270552 0.000267593 0.001988642 19 6 0.001342929 -0.000944651 0.000551426 20 1 0.000010976 -0.000018028 0.000025510 21 1 0.000113661 -0.000126610 0.000023575 22 1 0.000147385 -0.000151294 0.000024982 ------------------------------------------------------------------- Cartesian Forces: Max 0.004061365 RMS 0.001333990 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 = 0.000000005 at pt 71 Maximum DWI gradient std dev = 0.001891067 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 6.90973 # 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 -1.643717 2.016171 -0.077802 2 6 0 -2.105946 1.042033 -0.875779 3 6 0 0.614820 1.305181 0.071425 4 6 0 -0.478834 1.659762 0.759963 5 1 0 -2.042979 3.027104 -0.047287 6 1 0 -2.918411 1.169998 -1.591115 7 1 0 0.736927 1.578873 -0.989658 8 1 0 -0.618023 1.540977 1.834748 9 6 0 -1.586308 -0.358429 -0.783119 10 8 0 -0.969940 -1.040201 -1.563743 11 8 0 -1.982426 -0.819377 0.454009 12 6 0 -1.693225 -2.197926 0.803724 13 1 0 -0.678630 -2.232688 1.219397 14 1 0 -2.452554 -2.419139 1.561355 15 1 0 -1.783963 -2.849502 -0.070845 16 6 0 1.603772 0.317860 0.521485 17 8 0 1.558129 -0.461815 1.444745 18 8 0 2.583174 0.273978 -0.446940 19 6 0 3.567528 -0.784471 -0.345402 20 1 0 3.111934 -1.714075 -0.702171 21 1 0 4.364575 -0.439911 -1.012834 22 1 0 3.914315 -0.890286 0.687806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341405 0.000000 3 C 2.372502 2.892923 0.000000 4 C 1.478455 2.388459 1.340109 0.000000 5 H 1.087348 2.151946 3.169070 2.228862 0.000000 6 H 2.151969 1.090036 3.907176 3.423298 2.568779 7 H 2.586537 2.895356 1.102594 2.132086 3.273119 8 H 2.221644 3.132063 2.164442 1.090250 2.789467 9 C 2.477800 1.496631 2.888391 2.771407 3.494543 10 O 3.464594 2.469717 3.268953 3.595914 4.471468 11 O 2.904803 2.290948 3.377248 2.915567 3.879482 12 C 4.305596 3.672657 4.258531 4.044554 5.305420 13 H 4.546088 4.141351 3.937939 3.924559 5.579547 14 H 4.797189 4.247290 5.049676 4.601655 5.693596 15 H 4.867699 3.986934 4.799561 4.767292 5.882359 16 C 3.713434 4.029737 1.468123 2.488940 4.578460 17 O 4.325550 4.590407 2.428603 3.019807 5.231318 18 O 4.586732 4.770918 2.281776 3.571121 5.398214 19 C 5.922186 5.983789 3.641274 4.854808 6.789313 20 H 6.076248 5.903604 3.993737 5.139478 7.034257 21 H 6.557911 6.639471 4.275701 5.568666 7.349096 22 H 6.318653 6.513233 4.010819 5.080130 7.167682 6 7 8 9 10 6 H 0.000000 7 H 3.726985 0.000000 8 H 4.143180 3.132825 0.000000 9 C 2.182532 3.032032 3.376173 0.000000 10 O 2.946569 3.178446 4.282064 1.205859 0.000000 11 O 3.002700 3.902648 3.056029 1.378357 2.268306 12 C 4.310365 4.835914 4.024732 2.431718 2.732831 13 H 4.949127 4.627280 3.823988 2.889082 3.041834 14 H 4.799686 5.715291 4.372959 3.239362 3.723688 15 H 4.444612 5.177800 4.926156 2.598432 2.482932 16 C 5.063532 2.150611 2.856055 3.512259 3.580014 17 O 5.649660 3.281021 2.983105 3.855068 3.971985 18 O 5.690292 2.325064 4.130260 4.230547 3.949549 19 C 6.887609 3.743363 5.261141 5.189907 4.705143 20 H 6.743379 4.070235 5.562724 4.890583 4.225886 21 H 7.481182 4.151609 6.071154 5.955872 5.396378 22 H 7.491622 4.359637 5.269593 5.718684 5.380325 11 12 13 14 15 11 O 0.000000 12 C 1.451322 0.000000 13 H 2.069578 1.096993 0.000000 14 H 2.001618 1.095227 1.816179 0.000000 15 H 2.106245 1.094374 1.807469 1.815572 0.000000 16 C 3.762802 4.156805 3.493098 5.002627 4.675445 17 O 3.693906 3.741161 2.861794 4.464335 4.378087 18 O 4.780360 5.095297 4.438402 6.053485 5.382329 19 C 5.607341 5.567213 4.751398 6.522979 5.742665 20 H 5.299976 5.058793 4.281327 6.048487 5.065331 21 H 6.525339 6.564102 5.799208 7.550963 6.670682 22 H 5.901801 5.759155 4.814538 6.605869 6.073258 16 17 18 19 20 16 C 0.000000 17 O 1.209292 0.000000 18 O 1.378042 2.273891 0.000000 19 C 2.413082 2.710428 1.448992 0.000000 20 H 2.810808 2.931163 2.072940 1.094994 0.000000 21 H 3.248135 3.730458 2.000815 1.095203 1.813591 22 H 2.612640 2.511605 2.101213 1.094978 1.804017 21 22 21 H 0.000000 22 H 1.815970 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3300671 0.6648058 0.5678505 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.8647979388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000254 -0.000169 -0.000059 Rot= 1.000000 -0.000005 -0.000019 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.207439824114 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=2.29D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=4.39D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.38D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=2.00D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.36D-06 Max=4.73D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.97D-07 Max=7.00D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.67D-07 Max=1.22D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.39D-08 Max=2.79D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.92D-09 Max=2.77D-08 NDo= 69 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 -0.000070172 -0.000023392 -0.001204541 2 6 -0.003768271 0.000347445 0.000730709 3 6 0.000836933 -0.001349121 -0.001043336 4 6 0.000121777 -0.001768888 -0.002096407 5 1 0.000188821 0.000065454 -0.000103648 6 1 -0.000445619 0.000056432 0.000238308 7 1 0.000145436 -0.000130003 -0.000078882 8 1 -0.000050675 -0.000247103 -0.000189618 9 6 -0.003305877 0.000495248 -0.000073590 10 8 -0.002686528 0.003048502 -0.000764692 11 8 -0.003018982 -0.001128466 -0.000364572 12 6 0.001832846 -0.000051469 -0.000470760 13 1 0.000175658 0.000231604 -0.000110152 14 1 0.000263660 -0.000176626 0.000003997 15 1 0.000246008 -0.000021823 -0.000031761 16 6 0.001638766 0.000032759 0.000719674 17 8 0.003164746 0.001540959 0.002261693 18 8 0.003132052 0.000224035 0.001851837 19 6 0.001326235 -0.000872731 0.000622864 20 1 0.000019979 -0.000017621 0.000033155 21 1 0.000115652 -0.000118372 0.000034832 22 1 0.000137557 -0.000136822 0.000034889 ------------------------------------------------------------------- Cartesian Forces: Max 0.003768271 RMS 0.001276403 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 = 0.000000004 at pt 71 Maximum DWI gradient std dev = 0.001954863 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 7.08691 # 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 -1.643829 2.016123 -0.080832 2 6 0 -2.115944 1.042919 -0.873804 3 6 0 0.617037 1.301513 0.068530 4 6 0 -0.478402 1.655063 0.754400 5 1 0 -2.037105 3.029453 -0.050349 6 1 0 -2.932757 1.171939 -1.583756 7 1 0 0.741388 1.574522 -0.992368 8 1 0 -0.619371 1.533302 1.828895 9 6 0 -1.595225 -0.357095 -0.783316 10 8 0 -0.975509 -1.034177 -1.565354 11 8 0 -1.988628 -0.821674 0.453210 12 6 0 -1.688266 -2.198057 0.802384 13 1 0 -0.672568 -2.225199 1.215952 14 1 0 -2.444274 -2.424964 1.561652 15 1 0 -1.775998 -2.850313 -0.071980 16 6 0 1.608183 0.317980 0.523337 17 8 0 1.564485 -0.458602 1.449319 18 8 0 2.589489 0.274395 -0.443261 19 6 0 3.571158 -0.786771 -0.343594 20 1 0 3.112710 -1.714725 -0.700994 21 1 0 4.368420 -0.443645 -1.011526 22 1 0 3.918688 -0.894536 0.689145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341202 0.000000 3 C 2.375814 2.902422 0.000000 4 C 1.478580 2.388998 1.339926 0.000000 5 H 1.087397 2.151885 3.169287 2.228480 0.000000 6 H 2.152385 1.089891 3.917637 3.424068 2.569803 7 H 2.591364 2.908781 1.102498 2.132034 3.274789 8 H 2.220290 3.128064 2.163635 1.090522 2.789264 9 C 2.475481 1.496454 2.893221 2.767786 3.493022 10 O 3.457570 2.468433 3.265154 3.586138 4.464898 11 O 2.908123 2.292134 3.383104 2.916457 3.884211 12 C 4.305968 3.673750 4.254404 4.038886 5.308078 13 H 4.540244 4.138962 3.926495 3.912437 5.574661 14 H 4.802262 4.250347 5.048532 4.600318 5.702192 15 H 4.868239 3.989454 4.794166 4.760785 5.885600 16 C 3.718103 4.043101 1.468522 2.488979 4.579228 17 O 4.331155 4.604022 2.429453 3.020576 5.233257 18 O 4.591945 4.787181 2.281988 3.571077 5.399083 19 C 5.926326 5.997668 3.641099 4.854593 6.789858 20 H 6.076882 5.913822 3.989767 5.135146 7.032152 21 H 6.562301 6.654008 4.276093 5.569089 7.349628 22 H 6.325061 6.527888 4.013563 5.083218 7.170496 6 7 8 9 10 6 H 0.000000 7 H 3.743147 0.000000 8 H 4.138662 3.132553 0.000000 9 C 2.183493 3.038850 3.368907 0.000000 10 O 2.949255 3.175116 4.270797 1.205849 0.000000 11 O 3.002516 3.909532 3.051767 1.378258 2.268516 12 C 4.312690 4.832878 4.014884 2.431510 2.732914 13 H 4.948471 4.616690 3.808525 2.887591 3.040718 14 H 4.803116 5.715536 4.366870 3.239728 3.724207 15 H 4.449952 5.173347 4.916014 2.599003 2.483807 16 C 5.078309 2.151184 2.853680 3.524896 3.586980 17 O 5.664220 3.282212 2.980099 3.870236 3.983856 18 O 5.709774 2.325366 4.128477 4.245733 3.959883 19 C 6.904741 3.742220 5.259561 5.202835 4.714455 20 H 6.757201 4.065368 5.556838 4.900468 4.233651 21 H 7.499650 4.150751 6.070780 5.968638 5.404909 22 H 7.508575 4.361074 5.271376 5.732384 5.390309 11 12 13 14 15 11 O 0.000000 12 C 1.451403 0.000000 13 H 2.069704 1.097004 0.000000 14 H 2.001698 1.095227 1.816138 0.000000 15 H 2.106280 1.094371 1.807510 1.815562 0.000000 16 C 3.773695 4.156306 3.485585 5.002424 4.673881 17 O 3.707919 3.744945 2.860023 4.466469 4.381034 18 O 4.792096 5.095473 4.431927 6.053510 5.381369 19 C 5.616701 5.564758 4.744520 6.519130 5.737949 20 H 5.305975 5.054020 4.273592 6.041860 5.058130 21 H 6.534556 6.561378 5.791991 7.547163 6.665484 22 H 5.912475 5.757597 4.809140 6.602330 6.069088 16 17 18 19 20 16 C 0.000000 17 O 1.209310 0.000000 18 O 1.378105 2.273715 0.000000 19 C 2.413569 2.710898 1.449027 0.000000 20 H 2.809711 2.932352 2.072869 1.094993 0.000000 21 H 3.248813 3.730688 2.000775 1.095215 1.813528 22 H 2.614597 2.512006 2.101312 1.094962 1.804106 21 22 21 H 0.000000 22 H 1.815996 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3319601 0.6625166 0.5663496 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.7131242678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000269 -0.000162 -0.000048 Rot= 1.000000 -0.000005 -0.000017 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.207943479502 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.06D-03 Max=2.28D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=4.36D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.36D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.98D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.37D-06 Max=4.68D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.99D-07 Max=6.97D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.68D-07 Max=1.23D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.38D-08 Max=2.76D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.90D-09 Max=2.75D-08 NDo= 69 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 -0.000042766 -0.000051234 -0.001045335 2 6 -0.003499247 0.000358442 0.000738848 3 6 0.000781822 -0.001323539 -0.001056726 4 6 0.000185744 -0.001650932 -0.001956622 5 1 0.000176545 0.000056820 -0.000086329 6 1 -0.000412643 0.000062329 0.000228727 7 1 0.000128134 -0.000136130 -0.000083689 8 1 -0.000031228 -0.000221301 -0.000174405 9 6 -0.003171889 0.000455817 -0.000082041 10 8 -0.002726375 0.002812435 -0.000777301 11 8 -0.002982876 -0.001128718 -0.000405345 12 6 0.001777665 -0.000032009 -0.000492861 13 1 0.000167161 0.000230080 -0.000110181 14 1 0.000258401 -0.000170734 -0.000000180 15 1 0.000241188 -0.000019389 -0.000033626 16 6 0.001565566 0.000047363 0.000638939 17 8 0.003001508 0.001585338 0.002158982 18 8 0.002994814 0.000178363 0.001718123 19 6 0.001313117 -0.000802790 0.000690646 20 1 0.000029223 -0.000017456 0.000040371 21 1 0.000117727 -0.000110107 0.000045604 22 1 0.000128410 -0.000122649 0.000044403 ------------------------------------------------------------------- Cartesian Forces: Max 0.003499247 RMS 0.001222230 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 = 0.000000003 at pt 71 Maximum DWI gradient std dev = 0.002029679 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 7.26408 # 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 -1.643871 2.015999 -0.083567 2 6 0 -2.125661 1.043874 -0.871712 3 6 0 0.619204 1.297758 0.065475 4 6 0 -0.477774 1.650480 0.748971 5 1 0 -2.031359 3.031610 -0.052990 6 1 0 -2.946677 1.174151 -1.576356 7 1 0 0.745488 1.569782 -0.995344 8 1 0 -0.620148 1.526132 1.823251 9 6 0 -1.604172 -0.355812 -0.783548 10 8 0 -0.981411 -1.028369 -1.567065 11 8 0 -1.995022 -0.824071 0.452293 12 6 0 -1.683247 -2.198142 0.800922 13 1 0 -0.666498 -2.217442 1.212366 14 1 0 -2.435826 -2.430860 1.561833 15 1 0 -1.767848 -2.851087 -0.073235 16 6 0 1.612591 0.318146 0.525050 17 8 0 1.570790 -0.455158 1.453884 18 8 0 2.595801 0.274732 -0.439698 19 6 0 3.574920 -0.788978 -0.341515 20 1 0 3.113843 -1.715393 -0.699519 21 1 0 4.372511 -0.447268 -1.009798 22 1 0 3.922955 -0.898500 0.690855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341015 0.000000 3 C 2.378990 2.911539 0.000000 4 C 1.478684 2.389585 1.339754 0.000000 5 H 1.087450 2.151812 3.169505 2.228069 0.000000 6 H 2.152773 1.089754 3.927645 3.424839 2.570721 7 H 2.596051 2.921533 1.102398 2.132022 3.276560 8 H 2.218994 3.124415 2.162851 1.090784 2.788954 9 C 2.473264 1.496276 2.898022 2.764524 3.491537 10 O 3.450767 2.467187 3.261597 3.576857 4.458502 11 O 2.911434 2.293310 3.389095 2.917784 3.888818 12 C 4.306141 3.674792 4.250115 4.033330 5.310429 13 H 4.533953 4.136269 3.914718 3.900150 5.569248 14 H 4.807191 4.253483 5.047265 4.599135 5.710501 15 H 4.868676 3.992032 4.788546 4.754411 5.888631 16 C 3.722588 4.056125 1.468899 2.488951 4.579889 17 O 4.336407 4.617276 2.430208 3.021130 5.234854 18 O 4.597136 4.803167 2.282261 3.571061 5.400049 19 C 5.930448 6.011412 3.640928 4.854321 6.790471 20 H 6.077707 5.924154 3.985915 5.130978 7.030301 21 H 6.566768 6.668493 4.276521 5.569477 7.350348 22 H 6.331160 6.542185 4.016145 5.085970 7.173069 6 7 8 9 10 6 H 0.000000 7 H 3.758481 0.000000 8 H 4.134484 3.132307 0.000000 9 C 2.184411 3.045270 3.362353 0.000000 10 O 2.951856 3.171661 4.260308 1.205845 0.000000 11 O 3.002325 3.916195 3.048484 1.378163 2.268690 12 C 4.315097 4.829346 4.005690 2.431251 2.732820 13 H 4.947636 4.605514 3.793373 2.885927 3.039458 14 H 4.806798 5.715335 4.361514 3.240106 3.724555 15 H 4.455509 5.168291 4.906518 2.599565 2.484414 16 C 5.092698 2.151757 2.851259 3.537543 3.594286 17 O 5.678425 3.283326 2.976937 3.885403 3.996052 18 O 5.728875 2.325846 4.126653 4.260937 3.970576 19 C 6.921700 3.741247 5.257807 5.215938 4.724345 20 H 6.771131 4.060665 5.551085 4.910721 4.242139 21 H 7.518012 4.150180 6.070182 5.981662 5.414121 22 H 7.525156 4.362566 5.272660 5.746086 5.400729 11 12 13 14 15 11 O 0.000000 12 C 1.451488 0.000000 13 H 2.069825 1.097014 0.000000 14 H 2.001789 1.095225 1.816094 0.000000 15 H 2.106320 1.094370 1.807553 1.815553 0.000000 16 C 3.784816 4.155763 3.477910 5.002163 4.672189 17 O 3.722137 3.748748 2.858222 4.468559 4.383956 18 O 4.804027 5.095537 4.425250 6.053397 5.380192 19 C 5.626333 5.562304 4.737582 6.515180 5.733187 20 H 5.312404 5.049401 4.265951 6.035266 5.051033 21 H 6.544094 6.558694 5.784733 7.543299 6.660293 22 H 5.923252 5.755927 4.803609 6.598547 6.064790 16 17 18 19 20 16 C 0.000000 17 O 1.209331 0.000000 18 O 1.378160 2.273552 0.000000 19 C 2.413999 2.711351 1.449066 0.000000 20 H 2.808667 2.933658 2.072793 1.094991 0.000000 21 H 3.249426 3.730875 2.000748 1.095225 1.813466 22 H 2.616391 2.512259 2.101419 1.094948 1.804195 21 22 21 H 0.000000 22 H 1.816020 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3338543 0.6602248 0.5648402 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.5609747047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000283 -0.000153 -0.000036 Rot= 1.000000 -0.000005 -0.000015 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.208425070070 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.06D-03 Max=2.27D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=4.33D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.35D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.96D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.37D-06 Max=4.63D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.01D-07 Max=6.94D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.68D-07 Max=1.23D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.37D-08 Max=2.73D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.87D-09 Max=2.73D-08 NDo= 69 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 -0.000017617 -0.000074815 -0.000900603 2 6 -0.003252129 0.000365611 0.000747442 3 6 0.000732292 -0.001294907 -0.001063460 4 6 0.000242948 -0.001537571 -0.001825176 5 1 0.000165101 0.000049167 -0.000070737 6 1 -0.000382765 0.000067042 0.000220394 7 1 0.000112442 -0.000141170 -0.000087560 8 1 -0.000013848 -0.000197183 -0.000160143 9 6 -0.003043003 0.000418696 -0.000090120 10 8 -0.002756918 0.002591562 -0.000790957 11 8 -0.002933940 -0.001126241 -0.000438937 12 6 0.001716798 -0.000014829 -0.000512589 13 1 0.000158175 0.000227318 -0.000109697 14 1 0.000252172 -0.000164580 -0.000004326 15 1 0.000235532 -0.000016886 -0.000035450 16 6 0.001496131 0.000060346 0.000564529 17 8 0.002847864 0.001619989 0.002058169 18 8 0.002859367 0.000131429 0.001588179 19 6 0.001303050 -0.000734831 0.000754571 20 1 0.000038590 -0.000017484 0.000047152 21 1 0.000119829 -0.000101846 0.000055853 22 1 0.000119927 -0.000108819 0.000053468 ------------------------------------------------------------------- Cartesian Forces: Max 0.003252129 RMS 0.001171248 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 = 0.000000003 at pt 72 Maximum DWI gradient std dev = 0.002112598 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 7.44126 # 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 -1.643844 2.015803 -0.086012 2 6 0 -2.135101 1.044890 -0.869499 3 6 0 0.621324 1.293924 0.062272 4 6 0 -0.476954 1.646024 0.743682 5 1 0 -2.025741 3.033585 -0.055224 6 1 0 -2.960196 1.176611 -1.568895 7 1 0 0.749235 1.564669 -0.998574 8 1 0 -0.620369 1.519475 1.817824 9 6 0 -1.613137 -0.354582 -0.783816 10 8 0 -0.987637 -1.022779 -1.568883 11 8 0 -2.001580 -0.826564 0.451267 12 6 0 -1.678195 -2.198184 0.799338 13 1 0 -0.660456 -2.209459 1.208655 14 1 0 -2.427251 -2.436807 1.561888 15 1 0 -1.759548 -2.851816 -0.074616 16 6 0 1.616994 0.318358 0.526623 17 8 0 1.577043 -0.451494 1.458430 18 8 0 2.602093 0.274976 -0.436264 19 6 0 3.578824 -0.791082 -0.339156 20 1 0 3.115367 -1.716082 -0.697739 21 1 0 4.376856 -0.450757 -1.007634 22 1 0 3.927118 -0.902153 0.692949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340842 0.000000 3 C 2.382033 2.920289 0.000000 4 C 1.478770 2.390223 1.339593 0.000000 5 H 1.087508 2.151723 3.169729 2.227626 0.000000 6 H 2.153130 1.089627 3.937226 3.425617 2.571529 7 H 2.600600 2.933637 1.102297 2.132045 3.278433 8 H 2.217755 3.121114 2.162091 1.091038 2.788532 9 C 2.471153 1.496098 2.902800 2.761627 3.490095 10 O 3.444197 2.465982 3.258302 3.568089 4.452293 11 O 2.914737 2.294470 3.395204 2.919534 3.893311 12 C 4.306125 3.675774 4.245689 4.027905 5.312484 13 H 4.527257 4.133291 3.902672 3.887753 5.563354 14 H 4.811968 4.256666 5.045890 4.598111 5.718518 15 H 4.869008 3.994646 4.782724 4.748181 5.891451 16 C 3.726889 4.068810 1.469255 2.488861 4.580450 17 O 4.341310 4.630165 2.430873 3.021482 5.236123 18 O 4.602297 4.818866 2.282595 3.571075 5.401108 19 C 5.934555 6.025030 3.640769 4.854004 6.791160 20 H 6.078756 5.934634 3.982211 5.127009 7.028738 21 H 6.571312 6.682936 4.276989 5.569837 7.351258 22 H 6.336944 6.556120 4.018555 5.088382 7.175397 6 7 8 9 10 6 H 0.000000 7 H 3.773027 0.000000 8 H 4.130643 3.132085 0.000000 9 C 2.185284 3.051302 3.356517 0.000000 10 O 2.954370 3.168101 4.250614 1.205847 0.000000 11 O 3.002117 3.922629 3.046164 1.378073 2.268830 12 C 4.317557 4.825347 3.997161 2.430942 2.732567 13 H 4.946621 4.593815 3.778577 2.884114 3.038087 14 H 4.810678 5.714704 4.356890 3.240489 3.724740 15 H 4.461239 5.162658 4.897677 2.600112 2.484765 16 C 5.106707 2.152329 2.848802 3.550189 3.601929 17 O 5.692272 3.284365 2.973634 3.900552 4.008563 18 O 5.747595 2.326496 4.124797 4.276131 3.981602 19 C 6.938505 3.740450 5.255897 5.229217 4.734815 20 H 6.785208 4.056157 5.545503 4.921366 4.251376 21 H 7.536291 4.149899 6.069373 5.994945 5.424020 22 H 7.541371 4.364103 5.273448 5.759782 5.411584 11 12 13 14 15 11 O 0.000000 12 C 1.451577 0.000000 13 H 2.069940 1.097023 0.000000 14 H 2.001888 1.095220 1.816047 0.000000 15 H 2.106367 1.094372 1.807598 1.815545 0.000000 16 C 3.796129 4.155193 3.470130 5.001862 4.670388 17 O 3.736522 3.752586 2.856437 4.470631 4.386869 18 O 4.816109 5.095498 4.418416 6.053154 5.378804 19 C 5.636216 5.559888 4.730645 6.511168 5.728422 20 H 5.319267 5.044987 4.258473 6.028762 5.044103 21 H 6.553936 6.556089 5.777498 7.539411 6.655154 22 H 5.934103 5.754176 4.798003 6.594560 6.060405 16 17 18 19 20 16 C 0.000000 17 O 1.209353 0.000000 18 O 1.378207 2.273401 0.000000 19 C 2.414375 2.711782 1.449107 0.000000 20 H 2.807691 2.935079 2.072711 1.094988 0.000000 21 H 3.249973 3.731009 2.000734 1.095235 1.813405 22 H 2.618011 2.512351 2.101534 1.094936 1.804282 21 22 21 H 0.000000 22 H 1.816041 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3357461 0.6579311 0.5633228 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.4082265220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000296 -0.000144 -0.000024 Rot= 1.000000 -0.000005 -0.000013 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.208886024270 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.06D-03 Max=2.25D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.34D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.94D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.38D-06 Max=4.58D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.02D-07 Max=6.91D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.68D-07 Max=1.24D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.36D-08 Max=2.71D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.84D-09 Max=2.71D-08 NDo= 69 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 0.000005143 -0.000094497 -0.000769541 2 6 -0.003024982 0.000369488 0.000755947 3 6 0.000687392 -0.001264266 -0.001064655 4 6 0.000293588 -0.001429321 -0.001702177 5 1 0.000154427 0.000042405 -0.000056758 6 1 -0.000355618 0.000070697 0.000213075 7 1 0.000098231 -0.000145256 -0.000090583 8 1 0.000001607 -0.000174742 -0.000146868 9 6 -0.002918927 0.000384040 -0.000097399 10 8 -0.002779042 0.002386097 -0.000805335 11 8 -0.002873127 -0.001120887 -0.000465326 12 6 0.001650787 -0.000000292 -0.000530015 13 1 0.000148818 0.000223347 -0.000108718 14 1 0.000245024 -0.000158269 -0.000008421 15 1 0.000229098 -0.000014352 -0.000037242 16 6 0.001430105 0.000071498 0.000496053 17 8 0.002703802 0.001645823 0.001959851 18 8 0.002726185 0.000083973 0.001462564 19 6 0.001295525 -0.000668843 0.000814465 20 1 0.000047980 -0.000017654 0.000053500 21 1 0.000121906 -0.000093620 0.000065546 22 1 0.000112081 -0.000095367 0.000062037 ------------------------------------------------------------------- Cartesian Forces: Max 0.003024982 RMS 0.001123235 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 = 0.000000003 at pt 72 Maximum DWI gradient std dev = 0.002200195 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 7.61843 # 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 -1.643749 2.015542 -0.088175 2 6 0 -2.144272 1.045961 -0.867162 3 6 0 0.623399 1.290022 0.058933 4 6 0 -0.475949 1.641704 0.738534 5 1 0 -2.020254 3.035389 -0.057065 6 1 0 -2.973333 1.179298 -1.561358 7 1 0 0.752641 1.559197 -1.002044 8 1 0 -0.620054 1.513335 1.812617 9 6 0 -1.622111 -0.353405 -0.784119 10 8 0 -0.994179 -1.017408 -1.570813 11 8 0 -2.008269 -0.829147 0.450143 12 6 0 -1.673136 -2.198189 0.797634 13 1 0 -0.654481 -2.201296 1.204833 14 1 0 -2.418594 -2.442786 1.561803 15 1 0 -1.751139 -2.852492 -0.076129 16 6 0 1.621387 0.318612 0.528057 17 8 0 1.583241 -0.447619 1.462950 18 8 0 2.608351 0.275118 -0.432970 19 6 0 3.582878 -0.793075 -0.336512 20 1 0 3.117311 -1.716798 -0.695647 21 1 0 4.381466 -0.454094 -1.005024 22 1 0 3.931177 -0.905471 0.695438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340683 0.000000 3 C 2.384949 2.928689 0.000000 4 C 1.478838 2.390914 1.339442 0.000000 5 H 1.087572 2.151618 3.169963 2.227154 0.000000 6 H 2.153455 1.089509 3.946402 3.426405 2.572223 7 H 2.605013 2.945116 1.102194 2.132101 3.280408 8 H 2.216568 3.118155 2.161354 1.091282 2.787996 9 C 2.469153 1.495919 2.907560 2.759097 3.488704 10 O 3.437869 2.464818 3.255282 3.559848 4.446283 11 O 2.918033 2.295609 3.401412 2.921691 3.897697 12 C 4.305932 3.676687 4.241152 4.022627 5.314258 13 H 4.520205 4.130051 3.890420 3.875301 5.557032 14 H 4.816587 4.259869 5.044423 4.597249 5.726239 15 H 4.869233 3.997277 4.776724 4.742107 5.894059 16 C 3.731009 4.081159 1.469589 2.488713 4.580916 17 O 4.345874 4.642689 2.431452 3.021641 5.237077 18 O 4.607420 4.834268 2.282987 3.571118 5.402258 19 C 5.938656 6.038533 3.640629 4.853653 6.791930 20 H 6.080056 5.945293 3.978687 5.123273 7.027492 21 H 6.575936 6.697344 4.277500 5.570174 7.352356 22 H 6.342410 6.569694 4.020786 5.090453 7.177476 6 7 8 9 10 6 H 0.000000 7 H 3.786825 0.000000 8 H 4.127131 3.131886 0.000000 9 C 2.186111 3.056957 3.351398 0.000000 10 O 2.956799 3.164455 4.241724 1.205855 0.000000 11 O 3.001889 3.928825 3.044783 1.377988 2.268938 12 C 4.320043 4.820911 3.989309 2.430591 2.732172 13 H 4.945433 4.581660 3.764183 2.882176 3.036642 14 H 4.814704 5.713661 4.352994 3.240872 3.724775 15 H 4.467102 5.156475 4.889495 2.600641 2.484874 16 C 5.120341 2.152900 2.846315 3.562820 3.609901 17 O 5.705758 3.285332 2.970205 3.915671 4.021377 18 O 5.765935 2.327308 4.122916 4.291289 3.992936 19 C 6.955171 3.739834 5.253848 5.242668 4.745869 20 H 6.799469 4.051875 5.540130 4.932422 4.261387 21 H 7.554505 4.149906 6.068366 6.008484 5.434612 22 H 7.557225 4.365675 5.273747 5.773462 5.422873 11 12 13 14 15 11 O 0.000000 12 C 1.451668 0.000000 13 H 2.070047 1.097032 0.000000 14 H 2.001996 1.095213 1.815996 0.000000 15 H 2.106419 1.094375 1.807644 1.815538 0.000000 16 C 3.807601 4.154616 3.462302 5.001540 4.668497 17 O 3.751039 3.756479 2.854717 4.472712 4.389791 18 O 4.828299 5.095367 4.411474 6.052793 5.377214 19 C 5.646331 5.557545 4.723774 6.507136 5.723699 20 H 5.326569 5.040834 4.251232 6.022407 5.037401 21 H 6.564061 6.553598 5.770350 7.535537 6.650113 22 H 5.944999 5.752381 4.792380 6.590412 6.055982 16 17 18 19 20 16 C 0.000000 17 O 1.209376 0.000000 18 O 1.378246 2.273260 0.000000 19 C 2.414700 2.712186 1.449153 0.000000 20 H 2.806801 2.936618 2.072624 1.094986 0.000000 21 H 3.250454 3.731086 2.000733 1.095244 1.813346 22 H 2.619451 2.512271 2.101657 1.094927 1.804368 21 22 21 H 0.000000 22 H 1.816059 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3376323 0.6556361 0.5617979 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.2547765832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000308 -0.000135 -0.000012 Rot= 1.000000 -0.000005 -0.000011 -0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.209327655122 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.06D-03 Max=2.24D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.27D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.33D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.92D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.38D-06 Max=4.53D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.03D-07 Max=6.88D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.68D-07 Max=1.25D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.35D-08 Max=2.68D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.82D-09 Max=2.69D-08 NDo= 69 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 0.000025490 -0.000110620 -0.000651322 2 6 -0.002816100 0.000370597 0.000763922 3 6 0.000646337 -0.001232581 -0.001061289 4 6 0.000337895 -0.001326581 -0.001587537 5 1 0.000144461 0.000036444 -0.000044274 6 1 -0.000330881 0.000073418 0.000206557 7 1 0.000085388 -0.000148494 -0.000092834 8 1 0.000015278 -0.000153973 -0.000134594 9 6 -0.002799392 0.000351889 -0.000103594 10 8 -0.002793544 0.002195902 -0.000820099 11 8 -0.002801495 -0.001112455 -0.000484639 12 6 0.001580236 0.000011373 -0.000545271 13 1 0.000139205 0.000218213 -0.000107270 14 1 0.000237013 -0.000151902 -0.000012451 15 1 0.000221951 -0.000011827 -0.000039022 16 6 0.001367111 0.000080683 0.000433110 17 8 0.002569210 0.001663768 0.001864544 18 8 0.002595732 0.000036655 0.001341715 19 6 0.001290057 -0.000604807 0.000870204 20 1 0.000057295 -0.000017918 0.000059420 21 1 0.000123907 -0.000085458 0.000074656 22 1 0.000104846 -0.000082327 0.000070068 ------------------------------------------------------------------- Cartesian Forces: Max 0.002816100 RMS 0.001077981 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 = 0.000000002 at pt 73 Maximum DWI gradient std dev = 0.002288864 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 7.79561 # 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 -1.643589 2.015222 -0.090066 2 6 0 -2.153180 1.047081 -0.864699 3 6 0 0.625433 1.286058 0.055469 4 6 0 -0.474765 1.637525 0.733528 5 1 0 -2.014898 3.037032 -0.058528 6 1 0 -2.986110 1.182191 -1.553733 7 1 0 0.755717 1.553383 -1.005739 8 1 0 -0.619223 1.507711 1.807629 9 6 0 -1.631084 -0.352282 -0.784455 10 8 0 -1.001030 -1.012254 -1.572860 11 8 0 -2.015058 -0.831815 0.448930 12 6 0 -1.668098 -2.198162 0.795809 13 1 0 -0.648609 -2.193004 1.200916 14 1 0 -2.409902 -2.448782 1.561568 15 1 0 -1.742659 -2.853107 -0.077779 16 6 0 1.625766 0.318905 0.529354 17 8 0 1.589386 -0.443545 1.467436 18 8 0 2.614562 0.275151 -0.429825 19 6 0 3.587089 -0.794948 -0.333581 20 1 0 3.119703 -1.717544 -0.693238 21 1 0 4.386346 -0.457256 -1.001959 22 1 0 3.935136 -0.908431 0.698328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340536 0.000000 3 C 2.387744 2.936752 0.000000 4 C 1.478888 2.391658 1.339302 0.000000 5 H 1.087640 2.151496 3.170214 2.226653 0.000000 6 H 2.153747 1.089401 3.955194 3.427206 2.572805 7 H 2.609295 2.955996 1.102089 2.132186 3.282489 8 H 2.215432 3.115532 2.160639 1.091518 2.787342 9 C 2.467267 1.495741 2.912301 2.756932 3.487367 10 O 3.431788 2.463697 3.252549 3.552141 4.440478 11 O 2.921323 2.296726 3.407695 2.924232 3.901985 12 C 4.305575 3.677525 4.236528 4.017513 5.315770 13 H 4.512847 4.126579 3.878028 3.862851 5.550335 14 H 4.821044 4.263067 5.042879 4.596554 5.733663 15 H 4.869353 3.999905 4.770566 4.736196 5.896458 16 C 3.734951 4.093172 1.469904 2.488509 4.581295 17 O 4.350112 4.654849 2.431950 3.021621 5.237733 18 O 4.612497 4.849366 2.283435 3.571189 5.403494 19 C 5.942756 6.051929 3.640515 4.853278 6.792789 20 H 6.081636 5.956160 3.975370 5.119799 7.026590 21 H 6.580639 6.711727 4.278056 5.570496 7.353641 22 H 6.347557 6.582908 4.022832 5.092186 7.179305 6 7 8 9 10 6 H 0.000000 7 H 3.799914 0.000000 8 H 4.123939 3.131706 0.000000 9 C 2.186891 3.062244 3.346988 0.000000 10 O 2.959138 3.160740 4.233639 1.205867 0.000000 11 O 3.001637 3.934771 3.044305 1.377907 2.269019 12 C 4.322533 4.816071 3.982136 2.430201 2.731657 13 H 4.944082 4.569121 3.750233 2.880141 3.035162 14 H 4.818826 5.712227 4.349818 3.241249 3.724671 15 H 4.473057 5.149771 4.881967 2.601147 2.484758 16 C 5.133606 2.153470 2.843805 3.575424 3.618196 17 O 5.718885 3.286232 2.966662 3.930746 4.034487 18 O 5.783892 2.328273 4.121015 4.306383 4.004553 19 C 6.971714 3.739401 5.251674 5.256288 4.757507 20 H 6.813946 4.047845 5.534995 4.943909 4.272190 21 H 7.572671 4.150199 6.067174 6.022275 5.445895 22 H 7.572722 4.367274 5.273564 5.787119 5.434594 11 12 13 14 15 11 O 0.000000 12 C 1.451761 0.000000 13 H 2.070145 1.097040 0.000000 14 H 2.002111 1.095204 1.815943 0.000000 15 H 2.106477 1.094381 1.807691 1.815531 0.000000 16 C 3.819192 4.154054 3.454484 5.001218 4.666536 17 O 3.765650 3.760447 2.853114 4.474835 4.392745 18 O 4.840554 5.095157 4.404474 6.052330 5.375436 19 C 5.656654 5.555314 4.717031 6.503127 5.719062 20 H 5.334307 5.036992 4.244297 6.016261 5.030990 21 H 6.574447 6.551260 5.763354 7.531723 6.645218 22 H 5.955911 5.750577 4.786798 6.586150 6.051567 16 17 18 19 20 16 C 0.000000 17 O 1.209401 0.000000 18 O 1.378279 2.273127 0.000000 19 C 2.414976 2.712556 1.449202 0.000000 20 H 2.806011 2.938273 2.072532 1.094982 0.000000 21 H 3.250868 3.731097 2.000745 1.095252 1.813289 22 H 2.620705 2.512008 2.101788 1.094921 1.804453 21 22 21 H 0.000000 22 H 1.816075 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3395099 0.6533404 0.5602660 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.1005429831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000319 -0.000126 0.000001 Rot= 1.000000 -0.000005 -0.000008 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.209751169068 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.06D-03 Max=2.22D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.25D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.31D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.91D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.39D-06 Max=4.49D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.04D-07 Max=6.85D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.69D-07 Max=1.25D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.34D-08 Max=2.66D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.80D-09 Max=2.67D-08 NDo= 69 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 0.000043474 -0.000123566 -0.000545097 2 6 -0.002623901 0.000369361 0.000771008 3 6 0.000608417 -0.001200600 -0.001054171 4 6 0.000376194 -0.001229640 -0.001481086 5 1 0.000135169 0.000031207 -0.000033176 6 1 -0.000308293 0.000075315 0.000200688 7 1 0.000073779 -0.000151011 -0.000094401 8 1 0.000027297 -0.000134828 -0.000123312 9 6 -0.002684192 0.000322300 -0.000108565 10 8 -0.002801180 0.002020580 -0.000834868 11 8 -0.002720151 -0.001100778 -0.000497167 12 6 0.001505752 0.000020028 -0.000558534 13 1 0.000129453 0.000211982 -0.000105388 14 1 0.000228212 -0.000145563 -0.000016408 15 1 0.000214157 -0.000009336 -0.000040802 16 6 0.001306959 0.000087859 0.000375362 17 8 0.002443838 0.001674718 0.001772638 18 8 0.002468385 -0.000009998 0.001225984 19 6 0.001286196 -0.000542696 0.000921681 20 1 0.000066457 -0.000018231 0.000064926 21 1 0.000125788 -0.000077383 0.000083162 22 1 0.000098191 -0.000069721 0.000077526 ------------------------------------------------------------------- Cartesian Forces: Max 0.002801180 RMS 0.001035286 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 = 0.000000002 at pt 73 Maximum DWI gradient std dev = 0.002374849 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 7.97278 # 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 -1.643365 2.014848 -0.091695 2 6 0 -2.161833 1.048243 -0.862108 3 6 0 0.627426 1.282037 0.051891 4 6 0 -0.473410 1.633490 0.728661 5 1 0 -2.009674 3.038523 -0.059632 6 1 0 -2.998542 1.185268 -1.546012 7 1 0 0.758473 1.547239 -1.009645 8 1 0 -0.617900 1.502596 1.802858 9 6 0 -1.640045 -0.351210 -0.784821 10 8 0 -1.008179 -1.007313 -1.575029 11 8 0 -2.021912 -0.834559 0.447644 12 6 0 -1.663108 -2.198109 0.793866 13 1 0 -0.642875 -2.184634 1.196922 14 1 0 -2.401223 -2.454781 1.561170 15 1 0 -1.734151 -2.853655 -0.079575 16 6 0 1.630129 0.319232 0.530515 17 8 0 1.595479 -0.439282 1.471881 18 8 0 2.620711 0.275067 -0.426838 19 6 0 3.591465 -0.796691 -0.330359 20 1 0 3.122567 -1.718322 -0.690508 21 1 0 4.391502 -0.460226 -0.998434 22 1 0 3.938999 -0.911013 0.701627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340400 0.000000 3 C 2.390423 2.944490 0.000000 4 C 1.478923 2.392454 1.339170 0.000000 5 H 1.087713 2.151356 3.170486 2.226124 0.000000 6 H 2.154007 1.089303 3.963622 3.428021 2.573274 7 H 2.613449 2.966303 1.101983 2.132296 3.284676 8 H 2.214342 3.113232 2.159947 1.091746 2.786570 9 C 2.465495 1.495562 2.917020 2.755123 3.486089 10 O 3.425959 2.462617 3.250107 3.544969 4.434885 11 O 2.924604 2.297819 3.414028 2.927131 3.906180 12 C 4.305069 3.678285 4.231842 4.012579 5.317037 13 H 4.505238 4.122904 3.865562 3.850463 5.543324 14 H 4.825339 4.266235 5.041273 4.596030 5.740792 15 H 4.869365 4.002509 4.764271 4.730453 5.898650 16 C 3.738719 4.104855 1.470199 2.488255 4.581592 17 O 4.354037 4.666651 2.432372 3.021434 5.238109 18 O 4.617521 4.864154 2.283934 3.571285 5.404812 19 C 5.946861 6.065228 3.640433 4.852887 6.793741 20 H 6.083522 5.967262 3.972283 5.116613 7.026056 21 H 6.585422 6.726089 4.278660 5.570806 7.355110 22 H 6.352387 6.595765 4.024692 5.093583 7.180882 6 7 8 9 10 6 H 0.000000 7 H 3.812332 0.000000 8 H 4.121053 3.131545 0.000000 9 C 2.187622 3.067172 3.343271 0.000000 10 O 2.961384 3.156969 4.226356 1.205882 0.000000 11 O 3.001361 3.940456 3.044692 1.377831 2.269075 12 C 4.325004 4.810857 3.975644 2.429779 2.731042 13 H 4.942580 4.556270 3.736771 2.878038 3.033685 14 H 4.823000 5.710423 4.347354 3.241617 3.724443 15 H 4.479065 5.142575 4.875090 2.601626 2.484431 16 C 5.146511 2.154037 2.841275 3.587985 3.626804 17 O 5.731655 3.287068 2.963020 3.945767 4.047883 18 O 5.801467 2.329381 4.119099 4.321391 4.016427 19 C 6.988145 3.739155 5.249390 5.270075 4.769727 20 H 6.828667 4.044091 5.530125 4.955841 4.283804 21 H 7.590800 4.150776 6.065808 6.036313 5.457868 22 H 7.587869 4.368890 5.272908 5.800745 5.446743 11 12 13 14 15 11 O 0.000000 12 C 1.451854 0.000000 13 H 2.070233 1.097046 0.000000 14 H 2.002233 1.095194 1.815886 0.000000 15 H 2.106541 1.094389 1.807738 1.815525 0.000000 16 C 3.830862 4.153525 3.446737 5.000920 4.664526 17 O 3.780321 3.764514 2.851682 4.477034 4.395754 18 O 4.852828 5.094882 4.397468 6.051782 5.373483 19 C 5.667162 5.553233 4.710479 6.499189 5.714559 20 H 5.342479 5.033512 4.237735 6.010381 5.024931 21 H 6.585070 6.549113 5.756573 7.528010 6.640515 22 H 5.966810 5.748802 4.781318 6.581827 6.047212 16 17 18 19 20 16 C 0.000000 17 O 1.209428 0.000000 18 O 1.378306 2.273000 0.000000 19 C 2.415207 2.712889 1.449254 0.000000 20 H 2.805333 2.940045 2.072433 1.094978 0.000000 21 H 3.251218 3.731037 2.000769 1.095259 1.813235 22 H 2.621768 2.511555 2.101928 1.094917 1.804535 21 22 21 H 0.000000 22 H 1.816087 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3413766 0.6510447 0.5587276 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.9454655292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000329 -0.000117 0.000014 Rot= 1.000000 -0.000005 -0.000006 -0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210157675526 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.07D-03 Max=2.19D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.22D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.30D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.90D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.39D-06 Max=4.44D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.05D-07 Max=6.82D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.69D-07 Max=1.25D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.33D-08 Max=2.63D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.77D-09 Max=2.65D-08 NDo= 69 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 0.000059196 -0.000133686 -0.000450018 2 6 -0.002446974 0.000366191 0.000776937 3 6 0.000573079 -0.001168991 -0.001043997 4 6 0.000408831 -0.001138657 -0.001382522 5 1 0.000126512 0.000026617 -0.000023352 6 1 -0.000287618 0.000076495 0.000195324 7 1 0.000063291 -0.000152911 -0.000095355 8 1 0.000037802 -0.000117254 -0.000112998 9 6 -0.002573140 0.000295230 -0.000112262 10 8 -0.002802645 0.001859510 -0.000849296 11 8 -0.002630286 -0.001085698 -0.000503293 12 6 0.001427980 0.000025631 -0.000570007 13 1 0.000119669 0.000204735 -0.000103116 14 1 0.000218698 -0.000139332 -0.000020282 15 1 0.000205790 -0.000006908 -0.000042598 16 6 0.001249423 0.000093039 0.000322472 17 8 0.002327373 0.001679542 0.001684452 18 8 0.002344501 -0.000055531 0.001115617 19 6 0.001283532 -0.000482484 0.000968839 20 1 0.000075394 -0.000018552 0.000070028 21 1 0.000127507 -0.000069417 0.000091045 22 1 0.000092085 -0.000057568 0.000084381 ------------------------------------------------------------------- Cartesian Forces: Max 0.002802645 RMS 0.000994967 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 = 0.000000002 at pt 74 Maximum DWI gradient std dev = 0.002454864 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 8.14996 # 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 -1.643081 2.014427 -0.093075 2 6 0 -2.170239 1.049442 -0.859391 3 6 0 0.629378 1.277962 0.048208 4 6 0 -0.471893 1.629603 0.723931 5 1 0 -2.004581 3.039873 -0.060393 6 1 0 -3.010646 1.188510 -1.538187 7 1 0 0.760921 1.540778 -1.013749 8 1 0 -0.616109 1.497984 1.798300 9 6 0 -1.648984 -0.350189 -0.785216 10 8 0 -1.015619 -1.002578 -1.577323 11 8 0 -2.028798 -0.837370 0.446296 12 6 0 -1.658194 -2.198041 0.791806 13 1 0 -0.637314 -2.176244 1.192867 14 1 0 -2.392603 -2.460769 1.560597 15 1 0 -1.725657 -2.854130 -0.081523 16 6 0 1.634471 0.319590 0.531542 17 8 0 1.601524 -0.434841 1.476281 18 8 0 2.626789 0.274860 -0.424015 19 6 0 3.596012 -0.798296 -0.326845 20 1 0 3.125923 -1.719134 -0.687456 21 1 0 4.396937 -0.462983 -0.994446 22 1 0 3.942773 -0.913199 0.705334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340273 0.000000 3 C 2.392992 2.951917 0.000000 4 C 1.478942 2.393298 1.339048 0.000000 5 H 1.087791 2.151199 3.170783 2.225570 0.000000 6 H 2.154234 1.089214 3.971703 3.428850 2.573633 7 H 2.617482 2.976060 1.101876 2.132429 3.286970 8 H 2.213297 3.111243 2.159275 1.091966 2.785681 9 C 2.463839 1.495384 2.921713 2.753660 3.484872 10 O 3.420383 2.461577 3.247958 3.538331 4.429507 11 O 2.927873 2.298887 3.420380 2.930356 3.910285 12 C 4.304432 3.678966 4.227117 4.007839 5.318080 13 H 4.497437 4.119062 3.853088 3.838194 5.536060 14 H 4.829472 4.269353 5.039624 4.595681 5.747629 15 H 4.869271 4.005073 4.757857 4.724885 5.900637 16 C 3.742321 4.116211 1.470476 2.487954 4.581815 17 O 4.357665 4.678103 2.432725 3.021094 5.238224 18 O 4.622489 4.878628 2.284482 3.571405 5.406210 19 C 5.950979 6.078437 3.640389 4.852491 6.794791 20 H 6.085735 5.978621 3.969449 5.113739 7.025911 21 H 6.590284 6.740436 4.279313 5.571108 7.356758 22 H 6.356902 6.608270 4.026361 5.094650 7.182209 6 7 8 9 10 6 H 0.000000 7 H 3.824113 0.000000 8 H 4.118462 3.131400 0.000000 9 C 2.188305 3.071747 3.340229 0.000000 10 O 2.963534 3.153153 4.219864 1.205901 0.000000 11 O 3.001064 3.945865 3.045896 1.377761 2.269110 12 C 4.327438 4.805301 3.969833 2.429329 2.730349 13 H 4.940944 4.543178 3.723835 2.875894 3.032253 14 H 4.827181 5.708271 4.345591 3.241968 3.724104 15 H 4.485087 5.134913 4.868853 2.602073 2.483911 16 C 5.159061 2.154603 2.838732 3.600491 3.635714 17 O 5.744074 3.287846 2.959291 3.960724 4.061558 18 O 5.818660 2.330622 4.117172 4.336288 4.028536 19 C 7.004475 3.739097 5.247010 5.284023 4.782527 20 H 6.843655 4.040635 5.525544 4.968230 4.296241 21 H 7.608901 4.151632 6.064277 6.050592 5.470527 22 H 7.602670 4.370518 5.271791 5.814333 5.459318 11 12 13 14 15 11 O 0.000000 12 C 1.451948 0.000000 13 H 2.070309 1.097051 0.000000 14 H 2.002361 1.095182 1.815825 0.000000 15 H 2.106611 1.094399 1.807786 1.815520 0.000000 16 C 3.842573 4.153052 3.439120 5.000668 4.662489 17 O 3.795015 3.768705 2.850474 4.479347 4.398846 18 O 4.865079 5.094560 4.390511 6.051170 5.371375 19 C 5.677831 5.551338 4.704181 6.495366 5.710237 20 H 5.351080 5.030442 4.231610 6.004823 5.019283 21 H 6.595906 6.547193 5.750069 7.524444 6.636051 22 H 5.977668 5.747097 4.775999 6.577495 6.042967 16 17 18 19 20 16 C 0.000000 17 O 1.209456 0.000000 18 O 1.378326 2.272876 0.000000 19 C 2.415396 2.713181 1.449310 0.000000 20 H 2.804778 2.941931 2.072329 1.094973 0.000000 21 H 3.251504 3.730901 2.000807 1.095265 1.813183 22 H 2.622637 2.510903 2.102076 1.094915 1.804615 21 22 21 H 0.000000 22 H 1.816098 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3432302 0.6487495 0.5571835 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.7895051161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000337 -0.000108 0.000027 Rot= 1.000000 -0.000005 -0.000003 -0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210548197130 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.07D-03 Max=2.17D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.20D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.28D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.89D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.40D-06 Max=4.40D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.06D-07 Max=6.79D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.69D-07 Max=1.26D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.32D-08 Max=2.61D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.75D-09 Max=2.62D-08 NDo= 69 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 0.000072799 -0.000141325 -0.000365237 2 6 -0.002284007 0.000361443 0.000781495 3 6 0.000539860 -0.001138261 -0.001031341 4 6 0.000436188 -0.001053686 -0.001291488 5 1 0.000118452 0.000022603 -0.000014690 6 1 -0.000268653 0.000077052 0.000190354 7 1 0.000053808 -0.000154294 -0.000095768 8 1 0.000046921 -0.000101184 -0.000103615 9 6 -0.002466082 0.000270617 -0.000114704 10 8 -0.002798593 0.001711920 -0.000863049 11 8 -0.002533137 -0.001067129 -0.000503499 12 6 0.001347568 0.000028215 -0.000579905 13 1 0.000109955 0.000196566 -0.000100499 14 1 0.000208557 -0.000133274 -0.000024069 15 1 0.000196926 -0.000004564 -0.000044421 16 6 0.001194351 0.000096282 0.000274135 17 8 0.002219447 0.001679058 0.001600213 18 8 0.002224377 -0.000099596 0.001010798 19 6 0.001281689 -0.000424137 0.001011638 20 1 0.000084046 -0.000018842 0.000074745 21 1 0.000129029 -0.000061581 0.000098295 22 1 0.000086497 -0.000045886 0.000090611 ------------------------------------------------------------------- Cartesian Forces: Max 0.002798593 RMS 0.000956860 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 = 0.000000002 at pt 15 Maximum DWI gradient std dev = 0.002525905 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 8.32714 # 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 -1.642740 2.013964 -0.094217 2 6 0 -2.178404 1.050672 -0.856549 3 6 0 0.631288 1.273836 0.044429 4 6 0 -0.470223 1.625861 0.719334 5 1 0 -1.999618 3.041093 -0.060831 6 1 0 -3.022436 1.191896 -1.530257 7 1 0 0.763071 1.534012 -1.018037 8 1 0 -0.613874 1.493861 1.793948 9 6 0 -1.657893 -0.349215 -0.785634 10 8 0 -1.023339 -0.998044 -1.579744 11 8 0 -2.035684 -0.840237 0.444901 12 6 0 -1.653383 -2.197966 0.789630 13 1 0 -0.631957 -2.167888 1.188767 14 1 0 -2.384093 -2.466739 1.559837 15 1 0 -1.717218 -2.854526 -0.083632 16 6 0 1.638788 0.319971 0.532437 17 8 0 1.607523 -0.430231 1.480632 18 8 0 2.632784 0.274525 -0.421361 19 6 0 3.600735 -0.799753 -0.323042 20 1 0 3.129791 -1.719981 -0.684079 21 1 0 4.402652 -0.465510 -0.989996 22 1 0 3.946462 -0.914969 0.709450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340156 0.000000 3 C 2.395457 2.959043 0.000000 4 C 1.478947 2.394188 1.338934 0.000000 5 H 1.087874 2.151024 3.171110 2.224992 0.000000 6 H 2.154430 1.089135 3.979453 3.429691 2.573887 7 H 2.621398 2.985293 1.101768 2.132583 3.289375 8 H 2.212293 3.109552 2.158624 1.092179 2.784676 9 C 2.462296 1.495207 2.926371 2.752529 3.483719 10 O 3.415061 2.460574 3.246100 3.532220 4.424347 11 O 2.931128 2.299930 3.426721 2.933875 3.914305 12 C 4.303679 3.679566 4.222376 4.003307 5.318919 13 H 4.489501 4.115088 3.840672 3.826103 5.528605 14 H 4.833446 4.272402 5.037945 4.595512 5.754181 15 H 4.869071 4.007576 4.751343 4.719494 5.902423 16 C 3.745762 4.127247 1.470737 2.487610 4.581972 17 O 4.361014 4.689215 2.433014 3.020615 5.238097 18 O 4.627394 4.892783 2.285075 3.571547 5.407682 19 C 5.955115 6.091564 3.640388 4.852098 6.795940 20 H 6.088295 5.990259 3.966885 5.111196 7.026172 21 H 6.595224 6.754770 4.280017 5.571405 7.358578 22 H 6.361109 6.620430 4.027841 5.095392 7.183288 6 7 8 9 10 6 H 0.000000 7 H 3.835293 0.000000 8 H 4.116150 3.131270 0.000000 9 C 2.188941 3.075975 3.337836 0.000000 10 O 2.965582 3.149299 4.214150 1.205923 0.000000 11 O 3.000748 3.950984 3.047865 1.377695 2.269126 12 C 4.329820 4.799435 3.964697 2.428860 2.729598 13 H 4.939193 4.529918 3.711466 2.873739 3.030903 14 H 4.831332 5.705795 4.344519 3.242300 3.723666 15 H 4.491085 5.126814 4.863245 2.602482 2.483213 16 C 5.171263 2.155167 2.836179 3.612925 3.644914 17 O 5.756150 3.288570 2.955486 3.975609 4.075506 18 O 5.835472 2.331985 4.115235 4.351052 4.040856 19 C 7.020714 3.739226 5.244544 5.298127 4.795902 20 H 6.858931 4.037494 5.521270 4.981088 4.309513 21 H 7.626979 4.152761 6.062591 6.065105 5.483865 22 H 7.617132 4.372150 5.270224 5.827877 5.472315 11 12 13 14 15 11 O 0.000000 12 C 1.452041 0.000000 13 H 2.070373 1.097054 0.000000 14 H 2.002494 1.095169 1.815761 0.000000 15 H 2.106687 1.094410 1.807835 1.815514 0.000000 16 C 3.854282 4.152656 3.431690 5.000488 4.660446 17 O 3.809698 3.773046 2.849545 4.481812 4.402049 18 O 4.877263 5.094207 4.383654 6.050515 5.369129 19 C 5.688637 5.549667 4.698196 6.491706 5.706141 20 H 5.360100 5.027827 4.225982 5.999644 5.014103 21 H 6.606929 6.545535 5.743900 7.521069 6.631871 22 H 5.988459 5.745500 4.770898 6.573209 6.038885 16 17 18 19 20 16 C 0.000000 17 O 1.209485 0.000000 18 O 1.378341 2.272756 0.000000 19 C 2.415546 2.713426 1.449369 0.000000 20 H 2.804355 2.943931 2.072219 1.094968 0.000000 21 H 3.251727 3.730683 2.000857 1.095270 1.813134 22 H 2.623313 2.510046 2.102232 1.094916 1.804693 21 22 21 H 0.000000 22 H 1.816106 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3450690 0.6464555 0.5556343 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.6326430449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000344 -0.000099 0.000040 Rot= 1.000000 -0.000006 -0.000001 -0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210923679953 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.33D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.07D-03 Max=2.14D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.18D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.27D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.88D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.40D-06 Max=4.35D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.06D-07 Max=6.76D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.69D-07 Max=1.26D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.31D-08 Max=2.59D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.73D-09 Max=2.60D-08 NDo= 69 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 0.000084445 -0.000146812 -0.000289920 2 6 -0.002133795 0.000355434 0.000784533 3 6 0.000508389 -0.001108814 -0.001016678 4 6 0.000458678 -0.000974678 -0.001207572 5 1 0.000110959 0.000019102 -0.000007087 6 1 -0.000251222 0.000077079 0.000185688 7 1 0.000045228 -0.000155250 -0.000095706 8 1 0.000054781 -0.000086534 -0.000095117 9 6 -0.002362885 0.000248367 -0.000115976 10 8 -0.002789644 0.001576927 -0.000875824 11 8 -0.002429966 -0.001045052 -0.000498330 12 6 0.001265159 0.000027872 -0.000588440 13 1 0.000100402 0.000187582 -0.000097588 14 1 0.000197884 -0.000127446 -0.000027762 15 1 0.000187642 -0.000002322 -0.000046277 16 6 0.001141630 0.000097701 0.000230079 17 8 0.002119638 0.001674029 0.001520073 18 8 0.002108261 -0.000141916 0.000911633 19 6 0.001280332 -0.000367630 0.001050069 20 1 0.000092364 -0.000019068 0.000079096 21 1 0.000130323 -0.000053888 0.000104902 22 1 0.000081397 -0.000034682 0.000096201 ------------------------------------------------------------------- Cartesian Forces: Max 0.002789644 RMS 0.000920821 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 = 0.000000002 at pt 15 Maximum DWI gradient std dev = 0.002585625 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 8.50432 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.642346 2.013464 -0.095134 2 6 0 -2.186337 1.051929 -0.853586 3 6 0 0.633155 1.269658 0.040561 4 6 0 -0.468409 1.622265 0.714866 5 1 0 -1.994783 3.042191 -0.060964 6 1 0 -3.033925 1.195408 -1.522219 7 1 0 0.764934 1.526950 -1.022495 8 1 0 -0.611219 1.490215 1.789795 9 6 0 -1.666762 -0.348286 -0.786072 10 8 0 -1.031330 -0.993702 -1.582295 11 8 0 -2.042535 -0.843148 0.443474 12 6 0 -1.648702 -2.197895 0.787339 13 1 0 -0.626832 -2.159625 1.184638 14 1 0 -2.375741 -2.472684 1.558877 15 1 0 -1.708878 -2.854839 -0.085910 16 6 0 1.643077 0.320372 0.533205 17 8 0 1.613481 -0.425462 1.484932 18 8 0 2.638686 0.274058 -0.418880 19 6 0 3.605638 -0.801055 -0.318951 20 1 0 3.134185 -1.720862 -0.680378 21 1 0 4.408646 -0.467789 -0.985087 22 1 0 3.950075 -0.916310 0.713972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340047 0.000000 3 C 2.397825 2.965879 0.000000 4 C 1.478940 2.395120 1.338829 0.000000 5 H 1.087961 2.150833 3.171472 2.224392 0.000000 6 H 2.154595 1.089064 3.986886 3.430543 2.574042 7 H 2.625203 2.994023 1.101659 2.132755 3.291889 8 H 2.211327 3.108143 2.157992 1.092385 2.783557 9 C 2.460865 1.495031 2.930986 2.751715 3.482630 10 O 3.409991 2.459607 3.244529 3.526629 4.419403 11 O 2.934362 2.300948 3.433017 2.937650 3.918239 12 C 4.302830 3.680088 4.217638 3.998996 5.319577 13 H 4.481491 4.111021 3.828375 3.814246 5.521024 14 H 4.837266 4.275365 5.036254 4.595527 5.760457 15 H 4.868767 4.010004 4.744743 4.714283 5.904010 16 C 3.749049 4.137967 1.470981 2.487227 4.582069 17 O 4.364101 4.699996 2.433245 3.020009 5.237746 18 O 4.632233 4.906618 2.285708 3.571706 5.409224 19 C 5.959274 6.104618 3.640434 4.851713 6.797192 20 H 6.091219 6.002194 3.964608 5.109001 7.026853 21 H 6.600237 6.769093 4.280771 5.571699 7.360561 22 H 6.365013 6.632251 4.029131 5.095818 7.184121 6 7 8 9 10 6 H 0.000000 7 H 3.845903 0.000000 8 H 4.114103 3.131153 0.000000 9 C 2.189528 3.079862 3.336067 0.000000 10 O 2.967524 3.145414 4.209196 1.205947 0.000000 11 O 3.000418 3.955795 3.050545 1.377635 2.269128 12 C 4.332136 4.793288 3.960233 2.428375 2.728808 13 H 4.937349 4.516556 3.699701 2.871603 3.029672 14 H 4.835416 5.703016 4.344125 3.242608 3.723142 15 H 4.497025 5.118302 4.858253 2.602847 2.482352 16 C 5.183126 2.155729 2.833620 3.625276 3.654392 17 O 5.767890 3.289245 2.951619 3.990415 4.089719 18 O 5.851902 2.333460 4.113292 4.365664 4.053365 19 C 7.036868 3.739543 5.242005 5.312382 4.809846 20 H 6.874511 4.034684 5.517320 4.994420 4.323625 21 H 7.645036 4.154156 6.060758 6.079841 5.497870 22 H 7.631261 4.373781 5.268222 5.841373 5.485729 11 12 13 14 15 11 O 0.000000 12 C 1.452132 0.000000 13 H 2.070423 1.097055 0.000000 14 H 2.002632 1.095155 1.815694 0.000000 15 H 2.106769 1.094422 1.807883 1.815509 0.000000 16 C 3.865949 4.152356 3.424505 5.000406 4.658419 17 O 3.824337 3.777564 2.848947 4.484471 4.405393 18 O 4.889339 5.093841 4.376950 6.049842 5.366766 19 C 5.699555 5.548254 4.692578 6.488256 5.702317 20 H 5.369531 5.025710 4.220905 5.994896 5.009447 21 H 6.618113 6.544174 5.738122 7.517929 6.628018 22 H 5.999158 5.744052 4.766071 6.569026 6.035019 16 17 18 19 20 16 C 0.000000 17 O 1.209516 0.000000 18 O 1.378350 2.272636 0.000000 19 C 2.415661 2.713623 1.449431 0.000000 20 H 2.804073 2.946042 2.072102 1.094962 0.000000 21 H 3.251888 3.730379 2.000920 1.095274 1.813089 22 H 2.623795 2.508980 2.102396 1.094920 1.804769 21 22 21 H 0.000000 22 H 1.816111 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3468914 0.6441632 0.5540806 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.4748797025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000349 -0.000090 0.000053 Rot= 1.000000 -0.000006 0.000002 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.211285003638 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.32D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.07D-03 Max=2.11D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.15D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.25D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.87D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.40D-06 Max=4.31D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.07D-07 Max=6.72D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.69D-07 Max=1.27D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.30D-08 Max=2.56D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.71D-09 Max=2.58D-08 NDo= 69 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 0.000094314 -0.000150445 -0.000223255 2 6 -0.001995217 0.000348440 0.000785947 3 6 0.000478379 -0.001080936 -0.001000397 4 6 0.000476721 -0.000901503 -0.001130325 5 1 0.000104000 0.000016052 -0.000000442 6 1 -0.000235168 0.000076656 0.000181250 7 1 0.000037454 -0.000155861 -0.000095228 8 1 0.000061504 -0.000073215 -0.000087450 9 6 -0.002263450 0.000228360 -0.000116179 10 8 -0.002776372 0.001453585 -0.000887363 11 8 -0.002322052 -0.001019533 -0.000488382 12 6 0.001181396 0.000024748 -0.000595808 13 1 0.000091088 0.000177892 -0.000094438 14 1 0.000186777 -0.000121890 -0.000031355 15 1 0.000178015 -0.000000198 -0.000048171 16 6 0.001091164 0.000097421 0.000190040 17 8 0.002027509 0.001665162 0.001444124 18 8 0.001996353 -0.000182286 0.000818179 19 6 0.001279161 -0.000312930 0.001084153 20 1 0.000100307 -0.000019200 0.000083098 21 1 0.000131364 -0.000046357 0.000110861 22 1 0.000076754 -0.000023965 0.000101143 ------------------------------------------------------------------- Cartesian Forces: Max 0.002776372 RMS 0.000886725 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 = 0.000000002 at pt 23 Maximum DWI gradient std dev = 0.002632505 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 8.68150 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.641901 2.012933 -0.095839 2 6 0 -2.194043 1.053209 -0.850505 3 6 0 0.634976 1.265427 0.036613 4 6 0 -0.466463 1.618810 0.710521 5 1 0 -1.990074 3.043178 -0.060811 6 1 0 -3.045123 1.199027 -1.514075 7 1 0 0.766519 1.519600 -1.027109 8 1 0 -0.608171 1.487030 1.785831 9 6 0 -1.675581 -0.347398 -0.786527 10 8 0 -1.039582 -0.989546 -1.584975 11 8 0 -2.049322 -0.846091 0.442029 12 6 0 -1.644175 -2.197839 0.784934 13 1 0 -0.621965 -2.151511 1.180494 14 1 0 -2.367592 -2.478597 1.557706 15 1 0 -1.700678 -2.855065 -0.088366 16 6 0 1.647333 0.320785 0.533848 17 8 0 1.619404 -0.420544 1.489178 18 8 0 2.644487 0.273456 -0.416575 19 6 0 3.610724 -0.802194 -0.314576 20 1 0 3.139117 -1.721777 -0.676352 21 1 0 4.414914 -0.469802 -0.979726 22 1 0 3.953619 -0.917208 0.718893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339945 0.000000 3 C 2.400100 2.972434 0.000000 4 C 1.478920 2.396089 1.338731 0.000000 5 H 1.088052 2.150627 3.171873 2.223773 0.000000 6 H 2.154732 1.089002 3.994017 3.431404 2.574101 7 H 2.628903 3.002272 1.101550 2.132943 3.294514 8 H 2.210397 3.107002 2.157380 1.092583 2.782327 9 C 2.459542 1.494856 2.935547 2.751199 3.481605 10 O 3.405172 2.458673 3.243238 3.521547 4.414677 11 O 2.937568 2.301940 3.439233 2.941644 3.922087 12 C 4.301902 3.680533 4.212923 3.994916 5.320074 13 H 4.473465 4.106898 3.816259 3.802680 5.513380 14 H 4.840938 4.278230 5.034566 4.595733 5.766465 15 H 4.868359 4.012340 4.738075 4.709254 5.905403 16 C 3.752190 4.148379 1.471210 2.486808 4.582114 17 O 4.366944 4.710461 2.433422 3.019290 5.237191 18 O 4.637001 4.920131 2.286378 3.571882 5.410831 19 C 5.963460 6.117602 3.640531 4.851344 6.798545 20 H 6.094521 6.014438 3.962629 5.107166 7.027964 21 H 6.605320 6.783405 4.281577 5.571991 7.362697 22 H 6.368623 6.643741 4.030235 5.095938 7.184711 6 7 8 9 10 6 H 0.000000 7 H 3.855972 0.000000 8 H 4.112307 3.131049 0.000000 9 C 2.190069 3.083409 3.334894 0.000000 10 O 2.969356 3.141500 4.204982 1.205972 0.000000 11 O 3.000079 3.960280 3.053878 1.377580 2.269119 12 C 4.334374 4.786888 3.956432 2.427881 2.727998 13 H 4.935434 4.503160 3.688577 2.869512 3.028595 14 H 4.839402 5.699956 4.344399 3.242887 3.722543 15 H 4.502871 5.109402 4.853862 2.603162 2.481340 16 C 5.194655 2.156288 2.831057 3.637529 3.664136 17 O 5.779304 3.289875 2.947699 4.005136 4.104192 18 O 5.867952 2.335036 4.111343 4.380104 4.066042 19 C 7.052941 3.740044 5.239402 5.326781 4.824350 20 H 6.890406 4.032217 5.513706 5.008230 4.338580 21 H 7.663073 4.155810 6.058786 6.094788 5.512530 22 H 7.645063 4.375404 5.265799 5.854815 5.499554 11 12 13 14 15 11 O 0.000000 12 C 1.452222 0.000000 13 H 2.070459 1.097054 0.000000 14 H 2.002775 1.095141 1.815623 0.000000 15 H 2.106858 1.094436 1.807931 1.815504 0.000000 16 C 3.877536 4.152172 3.417618 5.000445 4.656431 17 O 3.838901 3.782286 2.848731 4.487362 4.408909 18 O 4.901268 5.093480 4.370447 6.049175 5.364310 19 C 5.710560 5.547135 4.687382 6.485062 5.698810 20 H 5.379358 5.024129 4.216430 5.990629 5.005365 21 H 6.629429 6.543141 5.732787 7.515065 6.624535 22 H 6.009743 5.742793 4.761570 6.565002 6.031420 16 17 18 19 20 16 C 0.000000 17 O 1.209548 0.000000 18 O 1.378355 2.272516 0.000000 19 C 2.415742 2.713769 1.449496 0.000000 20 H 2.803937 2.948263 2.071979 1.094956 0.000000 21 H 3.251991 3.729986 2.000996 1.095277 1.813046 22 H 2.624085 2.507703 2.102568 1.094926 1.804841 21 22 21 H 0.000000 22 H 1.816114 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3486962 0.6418735 0.5525234 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.3162332543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000354 -0.000081 0.000066 Rot= 1.000000 -0.000006 0.000005 -0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.211632990838 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.32D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.08D-03 Max=2.08D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.13D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.24D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.86D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.41D-06 Max=4.27D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.07D-07 Max=6.69D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.69D-07 Max=1.28D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.29D-08 Max=2.54D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.68D-09 Max=2.56D-08 NDo= 69 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 0.000102599 -0.000152501 -0.000164465 2 6 -0.001867235 0.000340708 0.000785676 3 6 0.000449613 -0.001054827 -0.000982813 4 6 0.000490742 -0.000833956 -0.001059286 5 1 0.000097544 0.000013403 0.000005339 6 1 -0.000220352 0.000075860 0.000176978 7 1 0.000030400 -0.000156197 -0.000094389 8 1 0.000067204 -0.000061134 -0.000080555 9 6 -0.002167689 0.000210458 -0.000115449 10 8 -0.002759330 0.001340927 -0.000897445 11 8 -0.002210657 -0.000990724 -0.000474273 12 6 0.001096894 0.000019030 -0.000602196 13 1 0.000082080 0.000167618 -0.000091103 14 1 0.000175340 -0.000116640 -0.000034844 15 1 0.000168125 0.000001794 -0.000050100 16 6 0.001042889 0.000095605 0.000153786 17 8 0.001942596 0.001653100 0.001372400 18 8 0.001888807 -0.000220559 0.000730434 19 6 0.001277919 -0.000260017 0.001113931 20 1 0.000107841 -0.000019213 0.000086770 21 1 0.000132129 -0.000038996 0.000116170 22 1 0.000072540 -0.000013738 0.000105433 ------------------------------------------------------------------- Cartesian Forces: Max 0.002759330 RMS 0.000854466 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 = 0.000000002 at pt 23 Maximum DWI gradient std dev = 0.002665842 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 8.85867 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.641411 2.012375 -0.096345 2 6 0 -2.201530 1.054507 -0.847311 3 6 0 0.636749 1.261142 0.032592 4 6 0 -0.464394 1.615494 0.706295 5 1 0 -1.985488 3.044062 -0.060390 6 1 0 -3.056042 1.202739 -1.505830 7 1 0 0.767834 1.511969 -1.031868 8 1 0 -0.604754 1.484290 1.782048 9 6 0 -1.684342 -0.346548 -0.786995 10 8 0 -1.048085 -0.985567 -1.587784 11 8 0 -2.056014 -0.849052 0.440580 12 6 0 -1.639827 -2.197807 0.782415 13 1 0 -0.617380 -2.143602 1.176348 14 1 0 -2.359693 -2.484477 1.556312 15 1 0 -1.692657 -2.855201 -0.091008 16 6 0 1.651554 0.321206 0.534371 17 8 0 1.625296 -0.415485 1.493371 18 8 0 2.650179 0.272716 -0.414448 19 6 0 3.615994 -0.803161 -0.309925 20 1 0 3.144594 -1.722722 -0.672004 21 1 0 4.421453 -0.471535 -0.973924 22 1 0 3.957103 -0.917650 0.724203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339849 0.000000 3 C 2.402288 2.978718 0.000000 4 C 1.478889 2.397090 1.338640 0.000000 5 H 1.088146 2.150407 3.172315 2.223137 0.000000 6 H 2.154841 1.088949 4.000857 3.432274 2.574073 7 H 2.632502 3.010059 1.101441 2.133146 3.297250 8 H 2.209500 3.106113 2.156785 1.092776 2.780988 9 C 2.458324 1.494683 2.940043 2.750963 3.480644 10 O 3.400600 2.457771 3.242219 3.516961 4.410166 11 O 2.940739 2.302906 3.445337 2.945818 3.925848 12 C 4.300913 3.680905 4.208250 3.991078 5.320432 13 H 4.465482 4.102759 3.804379 3.791459 5.505733 14 H 4.844469 4.280984 5.032897 4.596134 5.772218 15 H 4.867848 4.014569 4.731352 4.704407 5.906606 16 C 3.755192 4.158489 1.471424 2.486358 4.582113 17 O 4.369562 4.720622 2.433553 3.018472 5.236450 18 O 4.641696 4.933321 2.287079 3.572070 5.412497 19 C 5.967676 6.130522 3.640682 4.850996 6.800000 20 H 6.098210 6.027004 3.960957 5.105702 7.029512 21 H 6.610466 6.797701 4.282432 5.572282 7.364975 22 H 6.371946 6.654910 4.031155 5.095760 7.185063 6 7 8 9 10 6 H 0.000000 7 H 3.865525 0.000000 8 H 4.110745 3.130956 0.000000 9 C 2.190565 3.086618 3.334286 0.000000 10 O 2.971075 3.137561 4.201489 1.205998 0.000000 11 O 2.999735 3.964421 3.057806 1.377531 2.269101 12 C 4.336524 4.780260 3.953288 2.427383 2.727183 13 H 4.933472 4.489792 3.678129 2.867495 3.027702 14 H 4.843261 5.696637 4.345329 3.243135 3.721879 15 H 4.508594 5.100138 4.850058 2.603422 2.480191 16 C 5.205859 2.156845 2.828495 3.649671 3.674132 17 O 5.790404 3.290464 2.943740 4.019767 4.118918 18 O 5.883622 2.336703 4.109391 4.394355 4.078867 19 C 7.068938 3.740728 5.236744 5.341315 4.839404 20 H 6.906625 4.030101 5.510436 5.022519 4.354378 21 H 7.681083 4.157713 6.056681 6.109934 5.527829 22 H 7.658544 4.377016 5.262973 5.868200 5.513783 11 12 13 14 15 11 O 0.000000 12 C 1.452310 0.000000 13 H 2.070479 1.097050 0.000000 14 H 2.002921 1.095127 1.815549 0.000000 15 H 2.106953 1.094452 1.807978 1.815498 0.000000 16 C 3.889004 4.152125 3.411081 5.000631 4.654504 17 O 3.853362 3.787237 2.848946 4.490527 4.412628 18 O 4.913012 5.093145 4.364192 6.048539 5.361782 19 C 5.721629 5.546341 4.682654 6.482167 5.695662 20 H 5.389570 5.023119 4.212600 5.986888 5.001906 21 H 6.640852 6.542465 5.727942 7.512520 6.621461 22 H 6.020192 5.741760 4.757446 6.561193 6.028139 16 17 18 19 20 16 C 0.000000 17 O 1.209580 0.000000 18 O 1.378354 2.272395 0.000000 19 C 2.415794 2.713862 1.449564 0.000000 20 H 2.803953 2.950591 2.071848 1.094949 0.000000 21 H 3.252035 3.729501 2.001083 1.095278 1.813007 22 H 2.624187 2.506214 2.102748 1.094935 1.804911 21 22 21 H 0.000000 22 H 1.816115 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3504823 0.6395869 0.5509634 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.1567380541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000357 -0.000073 0.000077 Rot= 1.000000 -0.000007 0.000008 -0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.211968415564 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.33D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.08D-03 Max=2.05D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.14D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.85D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.41D-06 Max=4.23D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.06D-07 Max=6.66D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.69D-07 Max=1.29D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.28D-08 Max=2.52D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.55D-08 NDo= 69 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 0.000109498 -0.000153221 -0.000112812 2 6 -0.001748892 0.000332451 0.000783692 3 6 0.000421932 -0.001030606 -0.000964175 4 6 0.000501169 -0.000771780 -0.000993985 5 1 0.000091563 0.000011105 0.000010345 6 1 -0.000206648 0.000074759 0.000172823 7 1 0.000023986 -0.000156320 -0.000093235 8 1 0.000071990 -0.000050193 -0.000074374 9 6 -0.002075531 0.000194503 -0.000113924 10 8 -0.002739032 0.001237992 -0.000905897 11 8 -0.002097009 -0.000958860 -0.000456634 12 6 0.001012247 0.000010937 -0.000607759 13 1 0.000073434 0.000156877 -0.000087638 14 1 0.000163675 -0.000111719 -0.000038221 15 1 0.000158047 0.000003643 -0.000052058 16 6 0.000996744 0.000092419 0.000121092 17 8 0.001864445 0.001638427 0.001304893 18 8 0.001785737 -0.000256637 0.000648366 19 6 0.001276371 -0.000208864 0.001139462 20 1 0.000114941 -0.000019087 0.000090132 21 1 0.000132605 -0.000031821 0.000120829 22 1 0.000068728 -0.000004003 0.000109077 ------------------------------------------------------------------- Cartesian Forces: Max 0.002739032 RMS 0.000823955 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 = 0.000000002 at pt 23 Maximum DWI gradient std dev = 0.002685901 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 9.03585 # 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 -1.640876 2.011794 -0.096665 2 6 0 -2.208804 1.055821 -0.844011 3 6 0 0.638472 1.256799 0.028506 4 6 0 -0.462212 1.612312 0.702183 5 1 0 -1.981023 3.044852 -0.059718 6 1 0 -3.066687 1.206527 -1.497488 7 1 0 0.768887 1.504062 -1.036756 8 1 0 -0.600991 1.481981 1.778436 9 6 0 -1.693036 -0.345733 -0.787472 10 8 0 -1.056830 -0.981758 -1.590720 11 8 0 -2.062583 -0.852017 0.439141 12 6 0 -1.635681 -2.197813 0.779783 13 1 0 -0.613097 -2.135952 1.172213 14 1 0 -2.352085 -2.490322 1.554685 15 1 0 -1.684857 -2.855245 -0.093845 16 6 0 1.655735 0.321627 0.534777 17 8 0 1.631164 -0.410293 1.497511 18 8 0 2.655755 0.271839 -0.412497 19 6 0 3.621449 -0.803949 -0.305003 20 1 0 3.150622 -1.723694 -0.667336 21 1 0 4.428252 -0.472971 -0.967693 22 1 0 3.960535 -0.917627 0.729891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339758 0.000000 3 C 2.404394 2.984737 0.000000 4 C 1.478848 2.398120 1.338557 0.000000 5 H 1.088243 2.150173 3.172801 2.222487 0.000000 6 H 2.154924 1.088903 4.007417 3.433148 2.573964 7 H 2.636005 3.017402 1.101332 2.133362 3.300097 8 H 2.208634 3.105463 2.156207 1.092962 2.779544 9 C 2.457207 1.494512 2.944462 2.750989 3.479745 10 O 3.396272 2.456898 3.241463 3.512858 4.405870 11 O 2.943864 2.303845 3.451293 2.950135 3.929516 12 C 4.299881 3.681210 4.203633 3.987493 5.320673 13 H 4.457598 4.098640 3.792790 3.780632 5.498146 14 H 4.847868 4.283620 5.031259 4.596737 5.777728 15 H 4.867239 4.016679 4.724588 4.699744 5.907624 16 C 3.758062 4.168304 1.471626 2.485879 4.582072 17 O 4.371973 4.730493 2.433641 3.017565 5.235540 18 O 4.646314 4.946187 2.287808 3.572268 5.414219 19 C 5.971924 6.143380 3.640888 4.850673 6.801553 20 H 6.102294 6.039897 3.959600 5.104614 7.031501 21 H 6.615668 6.811976 4.283335 5.572570 7.367381 22 H 6.374991 6.665764 4.031895 5.095298 7.185182 6 7 8 9 10 6 H 0.000000 7 H 3.874588 0.000000 8 H 4.109405 3.130872 0.000000 9 C 2.191016 3.089490 3.334214 0.000000 10 O 2.972677 3.133596 4.198692 1.206024 0.000000 11 O 2.999393 3.968199 3.062272 1.377486 2.269077 12 C 4.338579 4.773431 3.950794 2.426886 2.726379 13 H 4.931488 4.476509 3.668391 2.865575 3.027022 14 H 4.846969 5.693078 4.346905 3.243348 3.721159 15 H 4.514163 5.090531 4.846827 2.603620 2.478913 16 C 5.216745 2.157399 2.825937 3.661691 3.684367 17 O 5.801201 3.291016 2.939751 4.034305 4.133891 18 O 5.898915 2.338450 4.107436 4.408400 4.091822 19 C 7.084857 3.741589 5.234042 5.355977 4.854995 20 H 6.923170 4.028342 5.507518 5.037284 4.371013 21 H 7.699059 4.159854 6.054449 6.125262 5.543749 22 H 7.671708 4.378612 5.259762 5.881524 5.528409 11 12 13 14 15 11 O 0.000000 12 C 1.452395 0.000000 13 H 2.070482 1.097044 0.000000 14 H 2.003071 1.095112 1.815473 0.000000 15 H 2.107054 1.094468 1.808025 1.815492 0.000000 16 C 3.900318 4.152231 3.404941 5.000989 4.652659 17 O 3.867691 3.792444 2.849636 4.494003 4.416582 18 O 4.924536 5.092851 4.358229 6.047959 5.359208 19 C 5.732738 5.545902 4.678438 6.479615 5.692916 20 H 5.400150 5.022712 4.209451 5.983718 4.999115 21 H 6.652353 6.542174 5.723627 7.510331 6.618832 22 H 6.030489 5.740993 4.753744 6.557655 6.025226 16 17 18 19 20 16 C 0.000000 17 O 1.209614 0.000000 18 O 1.378350 2.272272 0.000000 19 C 2.415819 2.713901 1.449634 0.000000 20 H 2.804122 2.953022 2.071711 1.094941 0.000000 21 H 3.252023 3.728923 2.001182 1.095279 1.812971 22 H 2.624105 2.504516 2.102934 1.094947 1.804979 21 22 21 H 0.000000 22 H 1.816114 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3522486 0.6373043 0.5494015 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.9964431980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000359 -0.000066 0.000089 Rot= 1.000000 -0.000007 0.000011 -0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.212292010289 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.33D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.08D-03 Max=2.07D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=4.15D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.85D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.41D-06 Max=4.19D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.06D-07 Max=6.63D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.68D-07 Max=1.29D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.28D-08 Max=2.50D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.64D-09 Max=2.55D-08 NDo= 69 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 0.000115210 -0.000152820 -0.000067603 2 6 -0.001639304 0.000323852 0.000780008 3 6 0.000395224 -0.001008335 -0.000944688 4 6 0.000508416 -0.000714678 -0.000933953 5 1 0.000086032 0.000009117 0.000014656 6 1 -0.000193948 0.000073414 0.000168745 7 1 0.000018145 -0.000156282 -0.000091809 8 1 0.000075966 -0.000040296 -0.000068846 9 6 -0.001986925 0.000180335 -0.000111747 10 8 -0.002715957 0.001143849 -0.000912590 11 8 -0.001982284 -0.000924257 -0.000436092 12 6 0.000928013 0.000000717 -0.000612636 13 1 0.000065189 0.000145789 -0.000084096 14 1 0.000151882 -0.000107137 -0.000041479 15 1 0.000147857 0.000005343 -0.000054032 16 6 0.000952687 0.000088043 0.000091757 17 8 0.001792596 0.001621665 0.001241552 18 8 0.001687217 -0.000290456 0.000571897 19 6 0.001274326 -0.000159459 0.001160828 20 1 0.000121585 -0.000018806 0.000093202 21 1 0.000132780 -0.000024840 0.000124845 22 1 0.000065291 0.000005241 0.000112083 ------------------------------------------------------------------- Cartesian Forces: Max 0.002715957 RMS 0.000795115 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 = 0.000000002 at pt 23 Maximum DWI gradient std dev = 0.002693945 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 9.21303 # 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 -1.640301 2.011195 -0.096811 2 6 0 -2.215869 1.057147 -0.840611 3 6 0 0.640140 1.252396 0.024363 4 6 0 -0.459928 1.609259 0.698179 5 1 0 -1.976674 3.045555 -0.058815 6 1 0 -3.077067 1.210377 -1.489058 7 1 0 0.769686 1.495885 -1.041762 8 1 0 -0.596908 1.480085 1.774985 9 6 0 -1.701655 -0.344949 -0.787955 10 8 0 -1.065805 -0.978114 -1.593780 11 8 0 -2.069005 -0.854971 0.437724 12 6 0 -1.631757 -2.197867 0.777038 13 1 0 -0.609132 -2.128613 1.168100 14 1 0 -2.344810 -2.496133 1.552815 15 1 0 -1.677313 -2.855197 -0.096884 16 6 0 1.659875 0.322044 0.535073 17 8 0 1.637011 -0.404977 1.501597 18 8 0 2.661209 0.270823 -0.410722 19 6 0 3.627089 -0.804550 -0.299821 20 1 0 3.157201 -1.724689 -0.662352 21 1 0 4.435303 -0.474096 -0.961051 22 1 0 3.963927 -0.917131 0.735941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339673 0.000000 3 C 2.406423 2.990499 0.000000 4 C 1.478798 2.399173 1.338480 0.000000 5 H 1.088343 2.149927 3.173335 2.221825 0.000000 6 H 2.154984 1.088864 4.013706 3.434025 2.573780 7 H 2.639415 3.024316 1.101223 2.133588 3.303052 8 H 2.207798 3.105037 2.155646 1.093143 2.777998 9 C 2.456187 1.494342 2.948792 2.751256 3.478907 10 O 3.392186 2.456053 3.240958 3.509225 4.401785 11 O 2.946935 2.304757 3.457069 2.954556 3.933088 12 C 4.298824 3.681451 4.199088 3.984170 5.320817 13 H 4.449867 4.094580 3.781539 3.770249 5.490674 14 H 4.851145 4.286130 5.029668 4.597546 5.783008 15 H 4.866533 4.018657 4.717797 4.695266 5.908463 16 C 3.760807 4.177831 1.471815 2.485375 4.581998 17 O 4.374194 4.740087 2.433692 3.016584 5.234479 18 O 4.650852 4.958730 2.288560 3.572474 5.415989 19 C 5.976205 6.156177 3.641152 4.850380 6.803201 20 H 6.106774 6.053120 3.958561 5.103908 7.033929 21 H 6.620917 6.826221 4.284282 5.572853 7.369899 22 H 6.377769 6.676313 4.032462 5.094562 7.185072 6 7 8 9 10 6 H 0.000000 7 H 3.883181 0.000000 8 H 4.108273 3.130798 0.000000 9 C 2.191424 3.092024 3.334648 0.000000 10 O 2.974160 3.129604 4.196568 1.206051 0.000000 11 O 2.999056 3.971595 3.067218 1.377446 2.269049 12 C 4.340534 4.766420 3.948942 2.426395 2.725597 13 H 4.929507 4.463363 3.659393 2.863776 3.026579 14 H 4.850506 5.689299 4.349118 3.243524 3.720390 15 H 4.519551 5.080601 4.844155 2.603750 2.477515 16 C 5.227318 2.157950 2.823387 3.673577 3.694828 17 O 5.811705 3.291535 2.935744 4.048746 4.149103 18 O 5.913830 2.340267 4.105480 4.422224 4.104888 19 C 7.100698 3.742623 5.231303 5.370756 4.871109 20 H 6.940039 4.026944 5.504955 5.052519 4.388475 21 H 7.716990 4.162221 6.052096 6.140757 5.560266 22 H 7.684562 4.380188 5.256184 5.894783 5.543421 11 12 13 14 15 11 O 0.000000 12 C 1.452476 0.000000 13 H 2.070468 1.097035 0.000000 14 H 2.003224 1.095098 1.815394 0.000000 15 H 2.107162 1.094485 1.808071 1.815486 0.000000 16 C 3.911443 4.152509 3.399240 5.001542 4.650920 17 O 3.881865 3.797931 2.850842 4.497828 4.420799 18 O 4.935808 5.092618 4.352597 6.047458 5.356610 19 C 5.743866 5.545846 4.674773 6.477445 5.690607 20 H 5.411082 5.022933 4.207015 5.981156 4.997032 21 H 6.663907 6.542289 5.719880 7.508534 6.616683 22 H 6.040618 5.740526 4.750507 6.554440 6.022730 16 17 18 19 20 16 C 0.000000 17 O 1.209649 0.000000 18 O 1.378341 2.272147 0.000000 19 C 2.415821 2.713886 1.449706 0.000000 20 H 2.804448 2.955553 2.071567 1.094933 0.000000 21 H 3.251957 3.728250 2.001293 1.095278 1.812938 22 H 2.623844 2.502612 2.103127 1.094961 1.805043 21 22 21 H 0.000000 22 H 1.816111 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3539940 0.6350266 0.5478387 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.8354107011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000360 -0.000058 0.000099 Rot= 1.000000 -0.000008 0.000014 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.212604471619 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.33D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.08D-03 Max=2.08D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=4.15D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.19D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=1.84D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.41D-06 Max=4.15D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.06D-07 Max=6.60D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.68D-07 Max=1.30D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.27D-08 Max=2.48D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.62D-09 Max=2.55D-08 NDo= 69 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 0.000119934 -0.000151487 -0.000028198 2 6 -0.001537660 0.000315070 0.000774655 3 6 0.000369420 -0.000988002 -0.000924505 4 6 0.000512885 -0.000662332 -0.000878742 5 1 0.000080923 0.000007400 0.000018345 6 1 -0.000182153 0.000071884 0.000164713 7 1 0.000012813 -0.000156131 -0.000090149 8 1 0.000079225 -0.000031345 -0.000063912 9 6 -0.001901828 0.000167783 -0.000109055 10 8 -0.002690551 0.001057620 -0.000917436 11 8 -0.001867582 -0.000887283 -0.000413260 12 6 0.000844713 -0.000011372 -0.000616937 13 1 0.000057374 0.000134473 -0.000080530 14 1 0.000140063 -0.000102897 -0.000044610 15 1 0.000137623 0.000006887 -0.000056009 16 6 0.000910683 0.000082653 0.000065588 17 8 0.001726605 0.001603280 0.001182298 18 8 0.001593286 -0.000321991 0.000500923 19 6 0.001271614 -0.000111786 0.001178132 20 1 0.000127760 -0.000018357 0.000095996 21 1 0.000132650 -0.000018065 0.000128225 22 1 0.000062205 0.000013997 0.000114467 ------------------------------------------------------------------- Cartesian Forces: Max 0.002690551 RMS 0.000767881 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 = 0.000000002 at pt 23 Maximum DWI gradient std dev = 0.002692456 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 9.39021 # 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 -1.639688 2.010582 -0.096797 2 6 0 -2.222729 1.058482 -0.837120 3 6 0 0.641751 1.247928 0.020170 4 6 0 -0.457550 1.606331 0.694279 5 1 0 -1.972437 3.046180 -0.057696 6 1 0 -3.087183 1.214276 -1.480550 7 1 0 0.770237 1.487440 -1.046872 8 1 0 -0.592527 1.478587 1.771687 9 6 0 -1.710191 -0.344192 -0.788441 10 8 0 -1.075000 -0.974627 -1.596961 11 8 0 -2.075255 -0.857902 0.436341 12 6 0 -1.628074 -2.197979 0.774181 13 1 0 -0.605499 -2.121632 1.164016 14 1 0 -2.337904 -2.501910 1.550696 15 1 0 -1.670063 -2.855056 -0.100134 16 6 0 1.663970 0.322450 0.535263 17 8 0 1.642844 -0.399544 1.505631 18 8 0 2.666536 0.269668 -0.409122 19 6 0 3.632910 -0.804959 -0.294390 20 1 0 3.164330 -1.725700 -0.657057 21 1 0 4.442590 -0.474898 -0.954017 22 1 0 3.967286 -0.916156 0.742337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339592 0.000000 3 C 2.408378 2.996010 0.000000 4 C 1.478740 2.400245 1.338409 0.000000 5 H 1.088446 2.149671 3.173917 2.221152 0.000000 6 H 2.155022 1.088833 4.019732 3.434904 2.573528 7 H 2.642737 3.030816 1.101114 2.133824 3.306116 8 H 2.206988 3.104822 2.155101 1.093318 2.776354 9 C 2.455260 1.494175 2.953020 2.751746 3.478129 10 O 3.388338 2.455234 3.240694 3.506047 4.397911 11 O 2.949941 2.305640 3.462635 2.959044 3.936559 12 C 4.297758 3.681636 4.194629 3.981116 5.320884 13 H 4.442340 4.090612 3.770670 3.760352 5.483373 14 H 4.854309 4.288510 5.028134 4.598567 5.788073 15 H 4.865733 4.020494 4.710990 4.690975 5.909129 16 C 3.763435 4.187076 1.471993 2.484851 4.581895 17 O 4.376242 4.749418 2.433710 3.015539 5.233284 18 O 4.655308 4.970948 2.289332 3.572685 5.417803 19 C 5.980518 6.168912 3.641473 4.850118 6.804940 20 H 6.111651 6.066671 3.957841 5.103582 7.036793 21 H 6.626201 6.840424 4.285272 5.573129 7.372514 22 H 6.380289 6.686566 4.032861 5.093567 7.184739 6 7 8 9 10 6 H 0.000000 7 H 3.891323 0.000000 8 H 4.107337 3.130731 0.000000 9 C 2.191790 3.094219 3.335559 0.000000 10 O 2.975522 3.125584 4.195096 1.206077 0.000000 11 O 2.998731 3.974591 3.072591 1.377410 2.269020 12 C 4.342384 4.759249 3.947723 2.425913 2.724847 13 H 4.927552 4.450402 3.651166 2.862119 3.026391 14 H 4.853855 5.685316 4.351958 3.243660 3.719578 15 H 4.524736 5.070370 4.842030 2.603808 2.476005 16 C 5.237587 2.158497 2.820847 3.685318 3.705502 17 O 5.821928 3.292024 2.931731 4.063086 4.164549 18 O 5.928367 2.342145 4.103524 4.435815 4.118049 19 C 7.116455 3.743824 5.228535 5.385640 4.887728 20 H 6.957228 4.025904 5.502748 5.068213 4.406750 21 H 7.734859 4.164801 6.049626 6.156397 5.577356 22 H 7.697110 4.381742 5.252262 5.907975 5.558810 11 12 13 14 15 11 O 0.000000 12 C 1.452554 0.000000 13 H 2.070437 1.097024 0.000000 14 H 2.003381 1.095084 1.815313 0.000000 15 H 2.107275 1.094504 1.808115 1.815479 0.000000 16 C 3.922349 4.152975 3.394018 5.002310 4.649306 17 O 3.895861 3.803721 2.852601 4.502036 4.425310 18 O 4.946798 5.092462 4.347332 6.047062 5.354014 19 C 5.754991 5.546197 4.671690 6.475693 5.688774 20 H 5.422347 5.023806 4.205316 5.979236 4.995695 21 H 6.675485 6.542832 5.716730 7.507161 6.615043 22 H 6.050564 5.740395 4.747773 6.551601 6.020697 16 17 18 19 20 16 C 0.000000 17 O 1.209684 0.000000 18 O 1.378328 2.272019 0.000000 19 C 2.415802 2.713817 1.449781 0.000000 20 H 2.804929 2.958180 2.071416 1.094924 0.000000 21 H 3.251838 3.727483 2.001414 1.095277 1.812909 22 H 2.623412 2.500508 2.103327 1.094977 1.805104 21 22 21 H 0.000000 22 H 1.816106 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3557174 0.6327547 0.5462759 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.6737136193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000359 -0.000052 0.000109 Rot= 1.000000 -0.000008 0.000017 -0.000022 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.212906464320 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.09D-03 Max=2.08D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=4.16D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.18D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=1.84D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.42D-06 Max=4.12D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.05D-07 Max=6.56D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.68D-07 Max=1.31D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.26D-08 Max=2.46D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.60D-09 Max=2.55D-08 NDo= 69 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 0.000123858 -0.000149384 0.000005997 2 6 -0.001443223 0.000306236 0.000767699 3 6 0.000344477 -0.000969572 -0.000903753 4 6 0.000514959 -0.000614402 -0.000827917 5 1 0.000076214 0.000005923 0.000021480 6 1 -0.000171173 0.000070216 0.000160701 7 1 0.000007940 -0.000155900 -0.000088285 8 1 0.000081857 -0.000023254 -0.000059518 9 6 -0.001820207 0.000156682 -0.000105978 10 8 -0.002663218 0.000978490 -0.000920391 11 8 -0.001753922 -0.000848371 -0.000388718 12 6 0.000762812 -0.000025047 -0.000620751 13 1 0.000050004 0.000123040 -0.000076988 14 1 0.000128308 -0.000098991 -0.000047606 15 1 0.000127415 0.000008272 -0.000057971 16 6 0.000870697 0.000076425 0.000042410 17 8 0.001666042 0.001583682 0.001127026 18 8 0.001503949 -0.000351235 0.000435314 19 6 0.001268101 -0.000065839 0.001191490 20 1 0.000133453 -0.000017735 0.000098532 21 1 0.000132212 -0.000011507 0.000130977 22 1 0.000059445 0.000022269 0.000116250 ------------------------------------------------------------------- Cartesian Forces: Max 0.002663218 RMS 0.000742193 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 = 0.000000002 at pt 23 Maximum DWI gradient std dev = 0.002684873 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 9.56739 # 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 -1.639038 2.009957 -0.096635 2 6 0 -2.229388 1.059826 -0.833546 3 6 0 0.643301 1.243392 0.015935 4 6 0 -0.455089 1.603521 0.690480 5 1 0 -1.968309 3.046732 -0.056379 6 1 0 -3.097041 1.218213 -1.471976 7 1 0 0.770548 1.478732 -1.052072 8 1 0 -0.587870 1.477473 1.768532 9 6 0 -1.718636 -0.343459 -0.788926 10 8 0 -1.084403 -0.971294 -1.600256 11 8 0 -2.081314 -0.860794 0.435002 12 6 0 -1.624650 -2.198161 0.771212 13 1 0 -0.602207 -2.115054 1.159971 14 1 0 -2.331400 -2.507655 1.548320 15 1 0 -1.663138 -2.854823 -0.103599 16 6 0 1.668018 0.322841 0.535354 17 8 0 1.648666 -0.394001 1.509614 18 8 0 2.671732 0.268377 -0.407692 19 6 0 3.638909 -0.805168 -0.288723 20 1 0 3.172003 -1.726721 -0.651457 21 1 0 4.450101 -0.475365 -0.946615 22 1 0 3.970623 -0.914698 0.749056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339515 0.000000 3 C 2.410263 3.001275 0.000000 4 C 1.478674 2.401332 1.338344 0.000000 5 H 1.088550 2.149406 3.174551 2.220471 0.000000 6 H 2.155039 1.088807 4.025502 3.435780 2.573214 7 H 2.645972 3.036914 1.101006 2.134067 3.309285 8 H 2.206205 3.104806 2.154571 1.093488 2.774615 9 C 2.454419 1.494010 2.957135 2.752440 3.477407 10 O 3.384724 2.454442 3.240659 3.503310 4.394244 11 O 2.952873 2.306495 3.467960 2.963566 3.939922 12 C 4.296699 3.681771 4.190267 3.978339 5.320894 13 H 4.435065 4.086770 3.760223 3.750983 5.476293 14 H 4.857372 4.290759 5.026670 4.599805 5.792936 15 H 4.864845 4.022181 4.704181 4.686873 5.909629 16 C 3.765952 4.196046 1.472160 2.484308 4.581769 17 O 4.378134 4.758499 2.433700 3.014442 5.231968 18 O 4.659678 4.982842 2.290119 3.572898 5.419655 19 C 5.984861 6.181581 3.641851 4.849891 6.806762 20 H 6.116920 6.080544 3.957438 5.103636 7.040084 21 H 6.631509 6.854572 4.286298 5.573395 7.375207 22 H 6.382562 6.696529 4.033099 5.092326 7.184189 6 7 8 9 10 6 H 0.000000 7 H 3.899029 0.000000 8 H 4.106586 3.130672 0.000000 9 C 2.192117 3.096072 3.336918 0.000000 10 O 2.976761 3.121534 4.194251 1.206103 0.000000 11 O 2.998422 3.977170 3.078338 1.377378 2.268991 12 C 4.344127 4.751934 3.947131 2.425445 2.724139 13 H 4.925648 4.437667 3.643735 2.860623 3.026475 14 H 4.857003 5.681144 4.355414 3.243754 3.718728 15 H 4.529697 5.059855 4.840440 2.603786 2.474389 16 C 5.247556 2.159041 2.818321 3.696904 3.716374 17 O 5.831882 3.292485 2.927721 4.077324 4.180219 18 O 5.942527 2.344075 4.101569 4.449159 4.131288 19 C 7.132123 3.745183 5.225745 5.400618 4.904834 20 H 6.974725 4.025222 5.500895 5.084354 4.425819 21 H 7.752648 4.167580 6.047045 6.172162 5.594991 22 H 7.709356 4.383269 5.248016 5.921096 5.574563 11 12 13 14 15 11 O 0.000000 12 C 1.452629 0.000000 13 H 2.070388 1.097009 0.000000 14 H 2.003540 1.095070 1.815230 0.000000 15 H 2.107395 1.094523 1.808159 1.815471 0.000000 16 C 3.933008 4.153642 3.389307 5.003315 4.647840 17 O 3.909660 3.809833 2.854944 4.506657 4.430141 18 O 4.957480 5.092399 4.342464 6.046790 5.351444 19 C 5.766093 5.546976 4.669217 6.474394 5.687448 20 H 5.433927 5.025348 4.204371 5.977986 4.995133 21 H 6.687062 6.543818 5.714202 7.506241 6.613939 22 H 6.060320 5.740632 4.745575 6.549186 6.019167 16 17 18 19 20 16 C 0.000000 17 O 1.209720 0.000000 18 O 1.378312 2.271887 0.000000 19 C 2.415765 2.713695 1.449857 0.000000 20 H 2.805565 2.960899 2.071258 1.094915 0.000000 21 H 3.251669 3.726623 2.001546 1.095274 1.812883 22 H 2.622816 2.498211 2.103533 1.094995 1.805163 21 22 21 H 0.000000 22 H 1.816098 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3574176 0.6304897 0.5447143 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.5114340890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000358 -0.000045 0.000118 Rot= 1.000000 -0.000009 0.000020 -0.000022 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.213198624014 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.09D-03 Max=2.08D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=4.16D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.16D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=1.83D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.42D-06 Max=4.08D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.04D-07 Max=6.53D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.68D-07 Max=1.31D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.26D-08 Max=2.44D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.58D-09 Max=2.55D-08 NDo= 69 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 0.000127162 -0.000146657 0.000035524 2 6 -0.001355323 0.000297457 0.000759217 3 6 0.000320381 -0.000952956 -0.000882528 4 6 0.000514997 -0.000570555 -0.000781069 5 1 0.000071884 0.000004655 0.000024118 6 1 -0.000160934 0.000068455 0.000156697 7 1 0.000003477 -0.000155620 -0.000086246 8 1 0.000083940 -0.000015932 -0.000055609 9 6 -0.001742033 0.000146869 -0.000102635 10 8 -0.002634327 0.000905716 -0.000921441 11 8 -0.001642214 -0.000807977 -0.000363018 12 6 0.000682730 -0.000040029 -0.000624139 13 1 0.000043083 0.000111595 -0.000073517 14 1 0.000116707 -0.000095405 -0.000050459 15 1 0.000117292 0.000009497 -0.000059899 16 6 0.000832702 0.000069525 0.000022054 17 8 0.001610496 0.001563231 0.001075605 18 8 0.001419181 -0.000378202 0.000374915 19 6 0.001263679 -0.000021622 0.001201037 20 1 0.000138660 -0.000016933 0.000100821 21 1 0.000131469 -0.000005174 0.000133117 22 1 0.000056991 0.000030062 0.000117456 ------------------------------------------------------------------- Cartesian Forces: Max 0.002634327 RMS 0.000717998 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 = 0.000000002 at pt 23 Maximum DWI gradient std dev = 0.002675708 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 9.74457 # 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 -1.638355 2.009325 -0.096335 2 6 0 -2.235848 1.061175 -0.829898 3 6 0 0.644788 1.238785 0.011666 4 6 0 -0.452553 1.600826 0.686777 5 1 0 -1.964285 3.047219 -0.054881 6 1 0 -3.106640 1.222177 -1.463349 7 1 0 0.770622 1.469762 -1.057349 8 1 0 -0.582960 1.476726 1.765512 9 6 0 -1.726983 -0.342748 -0.789410 10 8 0 -1.094003 -0.968110 -1.603661 11 8 0 -2.087164 -0.863635 0.433718 12 6 0 -1.621500 -2.198422 0.768133 13 1 0 -0.599265 -2.108920 1.155968 14 1 0 -2.325328 -2.513371 1.545682 15 1 0 -1.656571 -2.854503 -0.107283 16 6 0 1.672016 0.323212 0.535351 17 8 0 1.654483 -0.388356 1.513549 18 8 0 2.676792 0.266952 -0.406428 19 6 0 3.645081 -0.805173 -0.282833 20 1 0 3.180208 -1.727746 -0.645559 21 1 0 4.457815 -0.475486 -0.938872 22 1 0 3.973948 -0.912755 0.756076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339441 0.000000 3 C 2.412082 3.006300 0.000000 4 C 1.478601 2.402429 1.338284 0.000000 5 H 1.088656 2.149132 3.175236 2.219784 0.000000 6 H 2.155038 1.088788 4.031024 3.436654 2.572846 7 H 2.649122 3.042621 1.100900 2.134318 3.312556 8 H 2.205447 3.104977 2.154056 1.093653 2.772786 9 C 2.453662 1.493848 2.961126 2.753321 3.476740 10 O 3.381341 2.453674 3.240843 3.500999 4.390783 11 O 2.955721 2.307320 3.473018 2.968090 3.943172 12 C 4.295664 3.681861 4.186012 3.975845 5.320865 13 H 4.428083 4.083084 3.750229 3.742176 5.469479 14 H 4.860344 4.292875 5.025283 4.601263 5.797613 15 H 4.863874 4.023713 4.697383 4.682963 5.909971 16 C 3.768363 4.204747 1.472317 2.483751 4.581623 17 O 4.379884 4.767344 2.433665 3.013304 5.230548 18 O 4.663959 4.994412 2.290918 3.573111 5.421537 19 C 5.989230 6.194179 3.642286 4.849699 6.808661 20 H 6.122573 6.094729 3.957348 5.104063 7.043791 21 H 6.636825 6.868648 4.287356 5.573645 7.377958 22 H 6.384599 6.706212 4.033184 5.090855 7.183429 6 7 8 9 10 6 H 0.000000 7 H 3.906315 0.000000 8 H 4.106008 3.130620 0.000000 9 C 2.192404 3.097583 3.338698 0.000000 10 O 2.977877 3.117452 4.194010 1.206128 0.000000 11 O 2.998133 3.979317 3.084412 1.377350 2.268963 12 C 4.345762 4.744493 3.947157 2.424993 2.723477 13 H 4.923815 4.425193 3.637124 2.859302 3.026841 14 H 4.859942 5.676798 4.359479 3.243806 3.717843 15 H 4.534416 5.049075 4.839375 2.603683 2.472672 16 C 5.257232 2.159579 2.815814 3.708327 3.727432 17 O 5.841578 3.292922 2.923725 4.091457 4.196104 18 O 5.956310 2.346047 4.099618 4.462247 4.144592 19 C 7.147692 3.746694 5.222941 5.415674 4.922403 20 H 6.992516 4.024889 5.499394 5.100925 4.445660 21 H 7.770336 4.170542 6.044356 6.188028 5.613137 22 H 7.721302 4.384769 5.243471 5.934143 5.590667 11 12 13 14 15 11 O 0.000000 12 C 1.452699 0.000000 13 H 2.070320 1.096992 0.000000 14 H 2.003701 1.095057 1.815145 0.000000 15 H 2.107522 1.094544 1.808202 1.815462 0.000000 16 C 3.943395 4.154524 3.385136 5.004571 4.646541 17 O 3.923245 3.816287 2.857899 4.511720 4.435319 18 O 4.967831 5.092443 4.338017 6.046663 5.348925 19 C 5.777153 5.548202 4.667373 6.473577 5.686658 20 H 5.445800 5.027570 4.204189 5.977430 4.995373 21 H 6.698613 6.545261 5.712313 7.505799 6.613394 22 H 6.069877 5.741265 4.743943 6.547238 6.018182 16 17 18 19 20 16 C 0.000000 17 O 1.209756 0.000000 18 O 1.378292 2.271752 0.000000 19 C 2.415712 2.713523 1.449934 0.000000 20 H 2.806354 2.963705 2.071093 1.094905 0.000000 21 H 3.251450 3.725672 2.001688 1.095270 1.812861 22 H 2.622065 2.495732 2.103744 1.095016 1.805218 21 22 21 H 0.000000 22 H 1.816089 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3590933 0.6282326 0.5431548 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.3486605549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000355 -0.000039 0.000126 Rot= 1.000000 -0.000010 0.000023 -0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.213481558515 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.09D-03 Max=2.08D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=4.17D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.15D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=1.83D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.42D-06 Max=4.05D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.03D-07 Max=6.49D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.68D-07 Max=1.32D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.25D-08 Max=2.42D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.57D-09 Max=2.55D-08 NDo= 69 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 0.000130009 -0.000143427 0.000060873 2 6 -0.001273363 0.000288821 0.000749311 3 6 0.000297141 -0.000938059 -0.000860900 4 6 0.000513329 -0.000530455 -0.000737824 5 1 0.000067911 0.000003571 0.000026311 6 1 -0.000151367 0.000066640 0.000152686 7 1 -0.000000615 -0.000155314 -0.000084055 8 1 0.000085549 -0.000009303 -0.000052136 9 6 -0.001667276 0.000138179 -0.000099125 10 8 -0.002604206 0.000838632 -0.000920613 11 8 -0.001533265 -0.000766579 -0.000336664 12 6 0.000604830 -0.000056032 -0.000627153 13 1 0.000036609 0.000100236 -0.000070155 14 1 0.000105337 -0.000092118 -0.000053160 15 1 0.000107310 0.000010566 -0.000061771 16 6 0.000796660 0.000062124 0.000004347 17 8 0.001559577 0.001542232 0.001027897 18 8 0.001338936 -0.000402934 0.000319559 19 6 0.001258261 0.000020870 0.001206919 20 1 0.000143375 -0.000015956 0.000102878 21 1 0.000130433 0.000000922 0.000134658 22 1 0.000054822 0.000037385 0.000118117 ------------------------------------------------------------------- Cartesian Forces: Max 0.002604206 RMS 0.000695239 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.002669765 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 9.92175 # 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 -1.637638 2.008689 -0.095911 2 6 0 -2.242111 1.062528 -0.826188 3 6 0 0.646209 1.234103 0.007373 4 6 0 -0.449951 1.598240 0.683167 5 1 0 -1.960358 3.047647 -0.053218 6 1 0 -3.115982 1.226159 -1.454683 7 1 0 0.770468 1.460534 -1.062690 8 1 0 -0.577815 1.476335 1.762619 9 6 0 -1.735226 -0.342055 -0.789889 10 8 0 -1.103789 -0.965070 -1.607168 11 8 0 -2.092790 -0.866412 0.432495 12 6 0 -1.618636 -2.198771 0.764945 13 1 0 -0.596675 -2.103263 1.152012 14 1 0 -2.319711 -2.519061 1.542781 15 1 0 -1.650387 -2.854097 -0.111191 16 6 0 1.675963 0.323559 0.535262 17 8 0 1.660300 -0.382615 1.517438 18 8 0 2.681715 0.265394 -0.405327 19 6 0 3.651419 -0.804968 -0.276738 20 1 0 3.188934 -1.728765 -0.639371 21 1 0 4.465715 -0.475255 -0.930815 22 1 0 3.977271 -0.910328 0.763372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339370 0.000000 3 C 2.413836 3.011089 0.000000 4 C 1.478523 2.403534 1.338230 0.000000 5 H 1.088763 2.148851 3.175973 2.219093 0.000000 6 H 2.155021 1.088775 4.036304 3.437523 2.572428 7 H 2.652189 3.047946 1.100794 2.134573 3.315927 8 H 2.204713 3.105324 2.153555 1.093813 2.770868 9 C 2.452983 1.493688 2.964984 2.754373 3.476125 10 O 3.378185 2.452930 3.241234 3.499100 4.387524 11 O 2.958476 2.308114 3.477788 2.972586 3.946304 12 C 4.294665 3.681915 4.181872 3.973639 5.320814 13 H 4.421432 4.079579 3.740717 3.733961 5.462974 14 H 4.863235 4.294859 5.023982 4.602945 5.802119 15 H 4.862826 4.025085 4.690606 4.679247 5.910162 16 C 3.770675 4.213185 1.472464 2.483183 4.581462 17 O 4.381509 4.775964 2.433609 3.012135 5.229037 18 O 4.668149 5.005658 2.291725 3.573322 5.423445 19 C 5.993620 6.206701 3.642776 4.849543 6.810627 20 H 6.128597 6.109212 3.957564 5.104856 7.047900 21 H 6.642135 6.882635 4.288441 5.573876 7.380748 22 H 6.386410 6.715622 4.033125 5.089169 7.182467 6 7 8 9 10 6 H 0.000000 7 H 3.913193 0.000000 8 H 4.105595 3.130574 0.000000 9 C 2.192655 3.098750 3.340874 0.000000 10 O 2.978869 3.113335 4.194350 1.206153 0.000000 11 O 2.997868 3.981018 3.090768 1.377325 2.268938 12 C 4.347291 4.736938 3.947793 2.424561 2.722866 13 H 4.922074 4.413007 3.631352 2.858169 3.027494 14 H 4.862665 5.672289 4.364140 3.243814 3.716925 15 H 4.538879 5.038048 4.838824 2.603494 2.470857 16 C 5.266621 2.160113 2.813328 3.719580 3.738662 17 O 5.851027 3.293336 2.919755 4.105483 4.212197 18 O 5.969715 2.348053 4.097671 4.475069 4.157945 19 C 7.163152 3.748346 5.220129 5.430797 4.940413 20 H 7.010583 4.024898 5.498239 5.117907 4.466243 21 H 7.787899 4.173670 6.041564 6.203972 5.631762 22 H 7.732954 4.386238 5.238652 5.947115 5.607105 11 12 13 14 15 11 O 0.000000 12 C 1.452765 0.000000 13 H 2.070234 1.096972 0.000000 14 H 2.003866 1.095044 1.815060 0.000000 15 H 2.107654 1.094565 1.808243 1.815452 0.000000 16 C 3.953491 4.155632 3.381527 5.006095 4.645428 17 O 3.936603 3.823099 2.861485 4.517248 4.440867 18 O 4.977834 5.092608 4.334014 6.046699 5.346480 19 C 5.788154 5.549889 4.666176 6.473265 5.686430 20 H 5.457945 5.030481 4.204775 5.977585 4.996436 21 H 6.710113 6.547170 5.711074 7.505853 6.613424 22 H 6.079232 5.742322 4.742901 6.545799 6.017777 16 17 18 19 20 16 C 0.000000 17 O 1.209792 0.000000 18 O 1.378270 2.271614 0.000000 19 C 2.415646 2.713302 1.450013 0.000000 20 H 2.807290 2.966592 2.070922 1.094895 0.000000 21 H 3.251185 3.724632 2.001838 1.095265 1.812842 22 H 2.621170 2.493081 2.103960 1.095039 1.805271 21 22 21 H 0.000000 22 H 1.816078 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3607433 0.6259847 0.5415986 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.1854859450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000352 -0.000034 0.000134 Rot= 1.000000 -0.000011 0.000025 -0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.213755848072 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.09D-03 Max=2.07D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=4.17D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.15D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=1.83D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.42D-06 Max=4.02D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.02D-07 Max=6.46D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.68D-07 Max=1.33D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.25D-08 Max=2.40D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.55D-09 Max=2.55D-08 NDo= 69 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 0.000132541 -0.000139807 0.000082490 2 6 -0.001196804 0.000280393 0.000738095 3 6 0.000274771 -0.000924754 -0.000838932 4 6 0.000510261 -0.000493782 -0.000697831 5 1 0.000064276 0.000002649 0.000028109 6 1 -0.000142411 0.000064800 0.000148664 7 1 -0.000004369 -0.000154998 -0.000081733 8 1 0.000086749 -0.000003293 -0.000049054 9 6 -0.001595900 0.000130463 -0.000095543 10 8 -0.002573144 0.000776649 -0.000917960 11 8 -0.001427766 -0.000724653 -0.000310113 12 6 0.000529417 -0.000072780 -0.000629817 13 1 0.000030567 0.000089050 -0.000066939 14 1 0.000094267 -0.000089104 -0.000055702 15 1 0.000097520 0.000011481 -0.000063569 16 6 0.000762543 0.000054371 -0.000010861 17 8 0.001512918 0.001520952 0.000983741 18 8 0.001263137 -0.000425474 0.000269055 19 6 0.001251793 0.000061626 0.001209301 20 1 0.000147601 -0.000014806 0.000104713 21 1 0.000129114 0.000006773 0.000135620 22 1 0.000052918 0.000044244 0.000118265 ------------------------------------------------------------------- Cartesian Forces: Max 0.002573144 RMS 0.000673861 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.002672648 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 10.09893 # 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 -1.636888 2.008050 -0.095373 2 6 0 -2.248180 1.063884 -0.822423 3 6 0 0.647561 1.229342 0.003064 4 6 0 -0.447291 1.595759 0.679648 5 1 0 -1.956525 3.048021 -0.051406 6 1 0 -3.125065 1.230152 -1.445994 7 1 0 0.770090 1.451051 -1.068080 8 1 0 -0.572458 1.476286 1.759846 9 6 0 -1.743358 -0.341378 -0.790362 10 8 0 -1.113748 -0.962173 -1.610769 11 8 0 -2.098183 -0.869115 0.431340 12 6 0 -1.616068 -2.199216 0.761648 13 1 0 -0.594439 -2.098113 1.148104 14 1 0 -2.314570 -2.524726 1.539616 15 1 0 -1.644613 -2.853610 -0.115322 16 6 0 1.679856 0.323877 0.535095 17 8 0 1.666118 -0.376785 1.521283 18 8 0 2.686497 0.263709 -0.404380 19 6 0 3.657915 -0.804551 -0.270455 20 1 0 3.198163 -1.729770 -0.632904 21 1 0 4.473778 -0.474664 -0.922478 22 1 0 3.980601 -0.907421 0.770917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339302 0.000000 3 C 2.415529 3.015646 0.000000 4 C 1.478439 2.404643 1.338181 0.000000 5 H 1.088872 2.148565 3.176763 2.218399 0.000000 6 H 2.154988 1.088767 4.041346 3.438386 2.571966 7 H 2.655174 3.052900 1.100690 2.134833 3.319393 8 H 2.204001 3.105839 2.153069 1.093968 2.768868 9 C 2.452378 1.493531 2.968700 2.755579 3.475561 10 O 3.375252 2.452209 3.241821 3.497598 4.384466 11 O 2.961131 2.308876 3.482248 2.977029 3.949313 12 C 4.293717 3.681938 4.177856 3.971725 5.320758 13 H 4.415146 4.076281 3.731708 3.726365 5.456813 14 H 4.866056 4.296715 5.022773 4.604853 5.806467 15 H 4.861707 4.026294 4.683863 4.675729 5.910214 16 C 3.772893 4.221366 1.472603 2.482607 4.581290 17 O 4.383020 4.784372 2.433536 3.010943 5.227446 18 O 4.672245 5.016580 2.292536 3.573528 5.425370 19 C 5.998025 6.219137 3.643318 4.849422 6.812652 20 H 6.134978 6.123975 3.958077 5.106004 7.052392 21 H 6.647422 6.896511 4.289547 5.574082 7.383555 22 H 6.388006 6.724767 4.032929 5.087285 7.181309 6 7 8 9 10 6 H 0.000000 7 H 3.919674 0.000000 8 H 4.105337 3.130533 0.000000 9 C 2.192869 3.099572 3.343422 0.000000 10 O 2.979737 3.109181 4.195250 1.206177 0.000000 11 O 2.997631 3.982263 3.097365 1.377302 2.268916 12 C 4.348714 4.729282 3.949030 2.424149 2.722309 13 H 4.920443 4.401134 3.626437 2.857233 3.028436 14 H 4.865170 5.667628 4.369388 3.243777 3.715976 15 H 4.543076 5.026793 4.838778 2.603217 2.468950 16 C 5.275729 2.160640 2.810868 3.730656 3.750051 17 O 5.860240 3.293730 2.915820 4.119403 4.228486 18 O 5.982744 2.350084 4.095730 4.487619 4.171334 19 C 7.178490 3.750130 5.217316 5.445969 4.958836 20 H 7.028902 4.025238 5.497420 5.135275 4.487539 21 H 7.805311 4.176947 6.038673 6.219968 5.650828 22 H 7.744314 4.387674 5.233582 5.960009 5.623862 11 12 13 14 15 11 O 0.000000 12 C 1.452827 0.000000 13 H 2.070129 1.096949 0.000000 14 H 2.004033 1.095033 1.814974 0.000000 15 H 2.107791 1.094588 1.808282 1.815441 0.000000 16 C 3.963278 4.156975 3.378496 5.007898 4.644519 17 O 3.949725 3.830281 2.865720 4.523258 4.446805 18 O 4.987472 5.092906 4.330468 6.046914 5.344132 19 C 5.799081 5.552047 4.665632 6.473479 5.686784 20 H 5.470340 5.034081 4.206126 5.978463 4.998338 21 H 6.721539 6.549549 5.710493 7.506420 6.614045 22 H 6.088382 5.743826 4.742469 6.544903 6.017982 16 17 18 19 20 16 C 0.000000 17 O 1.209828 0.000000 18 O 1.378245 2.271472 0.000000 19 C 2.415569 2.713035 1.450092 0.000000 20 H 2.808370 2.969554 2.070745 1.094885 0.000000 21 H 3.250875 3.723508 2.001998 1.095260 1.812826 22 H 2.620140 2.490272 2.104180 1.095064 1.805321 21 22 21 H 0.000000 22 H 1.816064 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3623661 0.6237470 0.5400467 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.0220046739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000348 -0.000029 0.000140 Rot= 1.000000 -0.000012 0.000028 -0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.214022044902 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.09D-03 Max=2.05D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=4.17D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.15D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=1.83D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.42D-06 Max=3.99D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.01D-07 Max=6.43D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.67D-07 Max=1.33D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.24D-08 Max=2.38D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.53D-09 Max=2.54D-08 NDo= 69 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 0.000134893 -0.000135893 0.000100775 2 6 -0.001125178 0.000272230 0.000725694 3 6 0.000253300 -0.000912900 -0.000816670 4 6 0.000506063 -0.000460237 -0.000660773 5 1 0.000060963 0.000001868 0.000029547 6 1 -0.000134017 0.000062964 0.000144630 7 1 -0.000007815 -0.000154681 -0.000079297 8 1 0.000087596 0.000002166 -0.000046322 9 6 -0.001527868 0.000123574 -0.000091969 10 8 -0.002541389 0.000719254 -0.000913552 11 8 -0.001326282 -0.000682663 -0.000283770 12 6 0.000456738 -0.000090007 -0.000632145 13 1 0.000024940 0.000078115 -0.000063899 14 1 0.000083557 -0.000086332 -0.000058076 15 1 0.000087961 0.000012248 -0.000065270 16 6 0.000730310 0.000046398 -0.000023724 17 8 0.001470172 0.001499618 0.000942962 18 8 0.001191689 -0.000445878 0.000223203 19 6 0.001244243 0.000100636 0.001208357 20 1 0.000151338 -0.000013492 0.000106336 21 1 0.000127527 0.000012366 0.000136025 22 1 0.000051259 0.000050648 0.000117937 ------------------------------------------------------------------- Cartesian Forces: Max 0.002541389 RMS 0.000653806 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.002689520 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 10.27611 # 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 -1.636106 2.007412 -0.094733 2 6 0 -2.254054 1.065241 -0.818616 3 6 0 0.648842 1.224502 -0.001252 4 6 0 -0.444581 1.593377 0.676218 5 1 0 -1.952778 3.048348 -0.049462 6 1 0 -3.133889 1.234148 -1.437298 7 1 0 0.769495 1.441315 -1.073505 8 1 0 -0.566905 1.476566 1.757184 9 6 0 -1.751374 -0.340716 -0.790827 10 8 0 -1.123869 -0.959414 -1.614457 11 8 0 -2.103333 -0.871735 0.430258 12 6 0 -1.613806 -2.199764 0.758245 13 1 0 -0.592556 -2.093495 1.144245 14 1 0 -2.309920 -2.530368 1.536189 15 1 0 -1.639268 -2.853049 -0.119675 16 6 0 1.683696 0.324163 0.534857 17 8 0 1.671943 -0.370872 1.525088 18 8 0 2.691139 0.261900 -0.403582 19 6 0 3.664559 -0.803918 -0.264001 20 1 0 3.207875 -1.730753 -0.626167 21 1 0 4.481983 -0.473711 -0.913895 22 1 0 3.983949 -0.904037 0.778682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339235 0.000000 3 C 2.417163 3.019976 0.000000 4 C 1.478351 2.405754 1.338136 0.000000 5 H 1.088981 2.148273 3.177604 2.217704 0.000000 6 H 2.154941 1.088763 4.046156 3.439240 2.571465 7 H 2.658077 3.057490 1.100587 2.135096 3.322949 8 H 2.203312 3.106510 2.152597 1.094119 2.766787 9 C 2.451843 1.493377 2.972267 2.756927 3.475045 10 O 3.372537 2.451512 3.242595 3.496479 4.381604 11 O 2.963680 2.309606 3.486385 2.981398 3.952195 12 C 4.292830 3.681938 4.173968 3.970105 5.320711 13 H 4.409252 4.073208 3.723216 3.719405 5.451027 14 H 4.868817 4.298446 5.021659 4.606986 5.810673 15 H 4.860526 4.027341 4.677167 4.672411 5.910136 16 C 3.775022 4.229298 1.472734 2.482025 4.581108 17 O 4.384432 4.792580 2.433448 3.009739 5.225789 18 O 4.676243 5.027180 2.293348 3.573729 5.427306 19 C 6.002439 6.231479 3.643909 4.849337 6.814723 20 H 6.141697 6.138997 3.958876 5.107492 7.057246 21 H 6.652669 6.910256 4.290665 5.574257 7.386358 22 H 6.389398 6.733654 4.032606 5.085219 7.179965 6 7 8 9 10 6 H 0.000000 7 H 3.925769 0.000000 8 H 4.105227 3.130497 0.000000 9 C 2.193049 3.100052 3.346317 0.000000 10 O 2.980483 3.104988 4.196686 1.206200 0.000000 11 O 2.997424 3.983044 3.104168 1.377282 2.268898 12 C 4.350035 4.721534 3.950858 2.423759 2.721805 13 H 4.918937 4.389588 3.622388 2.856501 3.029666 14 H 4.867456 5.662824 4.375211 3.243695 3.714996 15 H 4.546999 5.015326 4.839228 2.602851 2.466955 16 C 5.284561 2.161162 2.808437 3.741551 3.761588 17 O 5.869228 3.294104 2.911930 4.133215 4.244961 18 O 5.995396 2.352134 4.093797 4.499891 4.184747 19 C 7.193694 3.752035 5.214507 5.461175 4.977645 20 H 7.047448 4.025894 5.496928 5.153005 4.509510 21 H 7.822546 4.180355 6.035686 6.235990 5.670297 22 H 7.755386 4.389076 5.228289 5.972823 5.640920 11 12 13 14 15 11 O 0.000000 12 C 1.452884 0.000000 13 H 2.070006 1.096923 0.000000 14 H 2.004202 1.095022 1.814888 0.000000 15 H 2.107934 1.094611 1.808320 1.815429 0.000000 16 C 3.972744 4.158561 3.376055 5.009989 4.643832 17 O 3.962603 3.837843 2.870614 4.529766 4.453152 18 O 4.996736 5.093346 4.327390 6.047319 5.341903 19 C 5.809920 5.554684 4.665747 6.474235 5.687737 20 H 5.482962 5.038370 4.208231 5.980070 5.001087 21 H 6.732871 6.552400 5.710567 7.507510 6.615266 22 H 6.097331 5.745797 4.742662 6.544582 6.018825 16 17 18 19 20 16 C 0.000000 17 O 1.209864 0.000000 18 O 1.378218 2.271327 0.000000 19 C 2.415483 2.712727 1.450171 0.000000 20 H 2.809587 2.972585 2.070562 1.094874 0.000000 21 H 3.250522 3.722303 2.002165 1.095253 1.812814 22 H 2.618987 2.487319 2.104404 1.095090 1.805368 21 22 21 H 0.000000 22 H 1.816049 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3639603 0.6215208 0.5385001 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.8583099568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000343 -0.000024 0.000145 Rot= 1.000000 -0.000013 0.000031 -0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.214280672184 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=2.03D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=4.18D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.15D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=1.83D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.42D-06 Max=3.96D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.00D-07 Max=6.39D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.67D-07 Max=1.33D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.24D-08 Max=2.36D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.51D-09 Max=2.54D-08 NDo= 69 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 0.000137153 -0.000131770 0.000116094 2 6 -0.001058046 0.000264331 0.000712237 3 6 0.000232741 -0.000902343 -0.000794165 4 6 0.000500981 -0.000429529 -0.000626373 5 1 0.000057945 0.000001210 0.000030670 6 1 -0.000126133 0.000061151 0.000140589 7 1 -0.000010976 -0.000154372 -0.000076765 8 1 0.000088144 0.000007125 -0.000043902 9 6 -0.001463137 0.000117412 -0.000088458 10 8 -0.002509144 0.000665996 -0.000907503 11 8 -0.001229279 -0.000641040 -0.000257983 12 6 0.000386981 -0.000107457 -0.000634141 13 1 0.000019703 0.000067496 -0.000061057 14 1 0.000073255 -0.000083776 -0.000060277 15 1 0.000078673 0.000012875 -0.000066859 16 6 0.000699938 0.000038338 -0.000034385 17 8 0.001431018 0.001478405 0.000905397 18 8 0.001124469 -0.000464216 0.000181781 19 6 0.001235598 0.000137886 0.001204277 20 1 0.000154597 -0.000012029 0.000107754 21 1 0.000125691 0.000017696 0.000135900 22 1 0.000049830 0.000056608 0.000117170 ------------------------------------------------------------------- Cartesian Forces: Max 0.002509144 RMS 0.000635011 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.002724125 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 10.45329 # 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 -1.635292 2.006776 -0.094001 2 6 0 -2.259735 1.066599 -0.814777 3 6 0 0.650052 1.219579 -0.005566 4 6 0 -0.441826 1.591091 0.672874 5 1 0 -1.949111 3.048632 -0.047400 6 1 0 -3.142452 1.238141 -1.428611 7 1 0 0.768689 1.431330 -1.078952 8 1 0 -0.561175 1.477164 1.754627 9 6 0 -1.759270 -0.340065 -0.791284 10 8 0 -1.134138 -0.956791 -1.618224 11 8 0 -2.108235 -0.874263 0.429253 12 6 0 -1.611854 -2.200420 0.754738 13 1 0 -0.591021 -2.089427 1.140433 14 1 0 -2.305772 -2.535989 1.532504 15 1 0 -1.634370 -2.852419 -0.124248 16 6 0 1.687480 0.324416 0.534556 17 8 0 1.677777 -0.364881 1.528855 18 8 0 2.695639 0.259972 -0.402925 19 6 0 3.671342 -0.803067 -0.257397 20 1 0 3.218047 -1.731703 -0.619173 21 1 0 4.490304 -0.472393 -0.905100 22 1 0 3.987322 -0.900186 0.786638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339171 0.000000 3 C 2.418739 3.024084 0.000000 4 C 1.478259 2.406863 1.338096 0.000000 5 H 1.089090 2.147977 3.178495 2.217008 0.000000 6 H 2.154882 1.088764 4.050739 3.440086 2.570930 7 H 2.660900 3.061726 1.100486 2.135360 3.326589 8 H 2.202645 3.107331 2.152139 1.094264 2.764630 9 C 2.451375 1.493225 2.975681 2.758402 3.474574 10 O 3.370035 2.450837 3.243545 3.495730 4.378935 11 O 2.966118 2.310304 3.490185 2.985673 3.954949 12 C 4.292016 3.681921 4.170213 3.968781 5.320687 13 H 4.403772 4.070375 3.715252 3.713096 5.445640 14 H 4.871527 4.300057 5.020643 4.609344 5.814748 15 H 4.859289 4.028227 4.670529 4.669298 5.909938 16 C 3.777067 4.236985 1.472856 2.481440 4.580919 17 O 4.385755 4.800598 2.433348 3.008530 5.224076 18 O 4.680141 5.037459 2.294159 3.573921 5.429247 19 C 6.006853 6.243717 3.644546 4.849284 6.816831 20 H 6.148734 6.154255 3.959947 5.109307 7.062439 21 H 6.657859 6.923849 4.291791 5.574396 7.389136 22 H 6.390598 6.742291 4.032166 5.082987 7.178441 6 7 8 9 10 6 H 0.000000 7 H 3.931489 0.000000 8 H 4.105256 3.130465 0.000000 9 C 2.193197 3.100189 3.349540 0.000000 10 O 2.981108 3.100756 4.198637 1.206222 0.000000 11 O 2.997251 3.983357 3.111145 1.377263 2.268885 12 C 4.351258 4.713704 3.953268 2.423393 2.721355 13 H 4.917570 4.378380 3.619212 2.855977 3.031176 14 H 4.869527 5.657883 4.381593 3.243568 3.713984 15 H 4.550643 5.003664 4.840166 2.602395 2.464873 16 C 5.293124 2.161676 2.806039 3.752263 3.773259 17 O 5.878000 3.294461 2.908094 4.146921 4.261611 18 O 6.007674 2.354194 4.091873 4.511882 4.198173 19 C 7.208749 3.754049 5.211708 5.476400 4.996811 20 H 7.066194 4.026851 5.496752 5.171070 4.532119 21 H 7.839576 4.183875 6.032609 6.252012 5.690127 22 H 7.766173 4.390443 5.222799 5.985557 5.658261 11 12 13 14 15 11 O 0.000000 12 C 1.452938 0.000000 13 H 2.069865 1.096895 0.000000 14 H 2.004375 1.095011 1.814803 0.000000 15 H 2.108083 1.094636 1.808357 1.815416 0.000000 16 C 3.981881 4.160394 3.374210 5.012373 4.643382 17 O 3.975234 3.845793 2.876173 4.536782 4.459923 18 O 5.005618 5.093938 4.324785 6.047925 5.339814 19 C 5.820660 5.557803 4.666519 6.475544 5.689302 20 H 5.495788 5.043339 4.211078 5.982405 5.004688 21 H 6.744088 6.555721 5.711294 7.509128 6.617091 22 H 6.106081 5.748252 4.743490 6.544861 6.020328 16 17 18 19 20 16 C 0.000000 17 O 1.209899 0.000000 18 O 1.378190 2.271180 0.000000 19 C 2.415391 2.712380 1.450251 0.000000 20 H 2.810934 2.975678 2.070373 1.094863 0.000000 21 H 3.250129 3.721022 2.002339 1.095246 1.812804 22 H 2.617722 2.484238 2.104631 1.095118 1.805412 21 22 21 H 0.000000 22 H 1.816033 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3655247 0.6193070 0.5369598 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.6944915748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000337 -0.000020 0.000150 Rot= 1.000000 -0.000014 0.000033 -0.000025 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.214532222855 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=2.01D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=4.18D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.15D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=1.82D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.42D-06 Max=3.94D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.99D-07 Max=6.36D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.67D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.23D-08 Max=2.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.49D-09 Max=2.53D-08 NDo= 69 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 0.000139414 -0.000127521 0.000128768 2 6 -0.000995060 0.000256748 0.000697862 3 6 0.000213143 -0.000892938 -0.000771444 4 6 0.000495222 -0.000401409 -0.000594370 5 1 0.000055211 0.000000660 0.000031506 6 1 -0.000118724 0.000059381 0.000136543 7 1 -0.000013874 -0.000154072 -0.000074148 8 1 0.000088437 0.000011643 -0.000041762 9 6 -0.001401638 0.000111837 -0.000085060 10 8 -0.002476585 0.000616492 -0.000899916 11 8 -0.001137093 -0.000600182 -0.000233058 12 6 0.000320281 -0.000124902 -0.000635798 13 1 0.000014830 0.000057250 -0.000058433 14 1 0.000063399 -0.000081400 -0.000062299 15 1 0.000069683 0.000013370 -0.000068319 16 6 0.000671366 0.000030309 -0.000043003 17 8 0.001395150 0.001457469 0.000870857 18 8 0.001061345 -0.000480562 0.000144568 19 6 0.001225868 0.000173365 0.001197253 20 1 0.000157385 -0.000010427 0.000108977 21 1 0.000123626 0.000022752 0.000135270 22 1 0.000048612 0.000062136 0.000116006 ------------------------------------------------------------------- Cartesian Forces: Max 0.002476585 RMS 0.000617408 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.002779717 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 10.63047 # 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 -1.634445 2.006145 -0.093188 2 6 0 -2.265224 1.067956 -0.810915 3 6 0 0.651190 1.214573 -0.009868 4 6 0 -0.439034 1.588897 0.669615 5 1 0 -1.945518 3.048877 -0.045237 6 1 0 -3.150752 1.242128 -1.419950 7 1 0 0.767679 1.421100 -1.084405 8 1 0 -0.555285 1.478068 1.752170 9 6 0 -1.767043 -0.339426 -0.791731 10 8 0 -1.144545 -0.954302 -1.622059 11 8 0 -2.112889 -0.876693 0.428326 12 6 0 -1.610216 -2.201188 0.751130 13 1 0 -0.589830 -2.085920 1.136666 14 1 0 -2.302133 -2.541588 1.528567 15 1 0 -1.629934 -2.851727 -0.129036 16 6 0 1.691210 0.324632 0.534200 17 8 0 1.683623 -0.358819 1.532587 18 8 0 2.699998 0.257930 -0.402401 19 6 0 3.678254 -0.801999 -0.250663 20 1 0 3.228653 -1.732613 -0.611934 21 1 0 4.498720 -0.470711 -0.896131 22 1 0 3.990731 -0.895876 0.794753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339109 0.000000 3 C 2.420259 3.027976 0.000000 4 C 1.478164 2.407969 1.338060 0.000000 5 H 1.089200 2.147678 3.179436 2.216314 0.000000 6 H 2.154811 1.088770 4.055102 3.440922 2.570363 7 H 2.663642 3.065617 1.100387 2.135626 3.330310 8 H 2.201998 3.108293 2.151694 1.094405 2.762401 9 C 2.450968 1.493076 2.978938 2.759994 3.474147 10 O 3.367743 2.450184 3.244663 3.495336 4.376456 11 O 2.968440 2.310971 3.493642 2.989840 3.957572 12 C 4.291283 3.681892 4.166593 3.967752 5.320697 13 H 4.398722 4.067795 3.707819 3.707447 5.440673 14 H 4.874195 4.301552 5.019725 4.611924 5.818706 15 H 4.858006 4.028954 4.663960 4.666394 5.909631 16 C 3.779032 4.244436 1.472972 2.480856 4.580726 17 O 4.387000 4.808438 2.433238 3.007323 5.222316 18 O 4.683936 5.047420 2.294965 3.574103 5.431184 19 C 6.011259 6.255840 3.645224 4.849263 6.818962 20 H 6.156064 6.169722 3.961275 5.111431 7.067944 21 H 6.662975 6.937268 4.292916 5.574492 7.391868 22 H 6.391616 6.750687 4.031618 5.080608 7.176747 6 7 8 9 10 6 H 0.000000 7 H 3.936842 0.000000 8 H 4.105419 3.130437 0.000000 9 C 2.193313 3.099988 3.353069 0.000000 10 O 2.981613 3.096483 4.201080 1.206243 0.000000 11 O 2.997113 3.983200 3.118267 1.377245 2.268875 12 C 4.352386 4.705799 3.956246 2.423051 2.720957 13 H 4.916352 4.367514 3.616912 2.855659 3.032958 14 H 4.871387 5.652810 4.388521 3.243397 3.712942 15 H 4.554009 4.991826 4.841584 2.601850 2.462711 16 C 5.301424 2.162182 2.803677 3.762789 3.785054 17 O 5.886568 3.294801 2.904320 4.160520 4.278426 18 O 6.019579 2.356257 4.089961 4.523590 4.211601 19 C 7.223642 3.756160 5.208924 5.491629 5.016304 20 H 7.085110 4.028092 5.496876 5.189439 4.555325 21 H 7.856374 4.187488 6.029444 6.268008 5.710277 22 H 7.776680 4.391773 5.217136 5.998211 5.675866 11 12 13 14 15 11 O 0.000000 12 C 1.452987 0.000000 13 H 2.069707 1.096865 0.000000 14 H 2.004550 1.095001 1.814718 0.000000 15 H 2.108236 1.094661 1.808391 1.815402 0.000000 16 C 3.990684 4.162481 3.372962 5.015055 4.643182 17 O 3.987617 3.854137 2.882399 4.544309 4.467129 18 O 5.014116 5.094688 4.322654 6.048740 5.337885 19 C 5.831289 5.561406 4.667941 6.477411 5.691488 20 H 5.508794 5.048977 4.214646 5.985464 5.009140 21 H 6.755174 6.559506 5.712662 7.511277 6.619522 22 H 6.114639 5.751204 4.744960 6.545761 6.022509 16 17 18 19 20 16 C 0.000000 17 O 1.209934 0.000000 18 O 1.378159 2.271030 0.000000 19 C 2.415295 2.711999 1.450331 0.000000 20 H 2.812403 2.978825 2.070179 1.094851 0.000000 21 H 3.249696 3.719672 2.002520 1.095238 1.812797 22 H 2.616356 2.481043 2.104861 1.095148 1.805453 21 22 21 H 0.000000 22 H 1.816014 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3670577 0.6171067 0.5354267 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.5306335954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000331 -0.000015 0.000153 Rot= 1.000000 -0.000015 0.000035 -0.000026 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.214777158495 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=1.97D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=4.18D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.15D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=1.83D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.41D-06 Max=3.91D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.97D-07 Max=6.33D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.67D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.23D-08 Max=2.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.47D-09 Max=2.52D-08 NDo= 69 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 0.000141735 -0.000123211 0.000139090 2 6 -0.000935881 0.000249474 0.000682708 3 6 0.000194530 -0.000884529 -0.000748544 4 6 0.000488967 -0.000375639 -0.000564540 5 1 0.000052740 0.000000201 0.000032086 6 1 -0.000111754 0.000057664 0.000132503 7 1 -0.000016524 -0.000153777 -0.000071457 8 1 0.000088513 0.000015760 -0.000039871 9 6 -0.001343297 0.000106749 -0.000081829 10 8 -0.002443851 0.000570419 -0.000890912 11 8 -0.001049964 -0.000560434 -0.000209229 12 6 0.000256721 -0.000142131 -0.000637105 13 1 0.000010296 0.000047420 -0.000056036 14 1 0.000054017 -0.000079177 -0.000064137 15 1 0.000061013 0.000013740 -0.000069636 16 6 0.000644545 0.000022405 -0.000049719 17 8 0.001362287 0.001436937 0.000839149 18 8 0.001002172 -0.000494997 0.000111329 19 6 0.001215077 0.000207062 0.001187495 20 1 0.000159715 -0.000008705 0.000110009 21 1 0.000121355 0.000027527 0.000134165 22 1 0.000047588 0.000067244 0.000114483 ------------------------------------------------------------------- Cartesian Forces: Max 0.002443851 RMS 0.000600927 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.002857904 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 10.80765 # 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 -1.633564 2.005519 -0.092303 2 6 0 -2.270521 1.069312 -0.807041 3 6 0 0.652254 1.209481 -0.014150 4 6 0 -0.436210 1.586790 0.666438 5 1 0 -1.941991 3.049088 -0.042987 6 1 0 -3.158789 1.246103 -1.411330 7 1 0 0.766473 1.410629 -1.089851 8 1 0 -0.549250 1.479267 1.749805 9 6 0 -1.774690 -0.338796 -0.792169 10 8 0 -1.155076 -0.951943 -1.625956 11 8 0 -2.117294 -0.879021 0.427478 12 6 0 -1.608894 -2.202073 0.747424 13 1 0 -0.588974 -2.082984 1.132938 14 1 0 -2.299003 -2.547166 1.524385 15 1 0 -1.625970 -2.850981 -0.134033 16 6 0 1.694886 0.324811 0.533797 17 8 0 1.689484 -0.352689 1.536288 18 8 0 2.704218 0.255782 -0.402002 19 6 0 3.685281 -0.800714 -0.243818 20 1 0 3.239668 -1.733471 -0.604463 21 1 0 4.507204 -0.468668 -0.887026 22 1 0 3.994183 -0.891118 0.802998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339048 0.000000 3 C 2.421725 3.031656 0.000000 4 C 1.478066 2.409071 1.338027 0.000000 5 H 1.089309 2.147376 3.180423 2.215621 0.000000 6 H 2.154729 1.088780 4.059250 3.441748 2.569769 7 H 2.666303 3.069171 1.100291 2.135891 3.334104 8 H 2.201372 3.109389 2.151263 1.094542 2.760103 9 C 2.450621 1.492929 2.982036 2.761693 3.473762 10 O 3.365654 2.449553 3.245938 3.495283 4.374160 11 O 2.970646 2.311605 3.496752 2.993888 3.960064 12 C 4.290639 3.681857 4.163110 3.967017 5.320751 13 H 4.394114 4.065475 3.700917 3.702458 5.436140 14 H 4.876826 4.302938 5.018905 4.614722 5.822557 15 H 4.856686 4.029527 4.657471 4.663700 5.909228 16 C 3.780921 4.251656 1.473081 2.480273 4.580528 17 O 4.388177 4.816110 2.433121 3.006126 5.220518 18 O 4.687627 5.057066 2.295763 3.574274 5.433112 19 C 6.015648 6.267838 3.645941 4.849271 6.821107 20 H 6.163663 6.185371 3.962846 5.113844 7.073734 21 H 6.667999 6.950492 4.294034 5.574540 7.394533 22 H 6.392465 6.758848 4.030972 5.078096 7.174892 6 7 8 9 10 6 H 0.000000 7 H 3.941840 0.000000 8 H 4.105708 3.130412 0.000000 9 C 2.193398 3.099454 3.356886 0.000000 10 O 2.982002 3.092168 4.203994 1.206263 0.000000 11 O 2.997012 3.982574 3.125513 1.377228 2.268869 12 C 4.353425 4.697825 3.959782 2.422733 2.720608 13 H 4.915290 4.356990 3.615485 2.855548 3.034999 14 H 4.873043 5.647612 4.395977 3.243181 3.711866 15 H 4.557096 4.979829 4.843472 2.601218 2.460471 16 C 5.309469 2.162681 2.801354 3.773131 3.796961 17 O 5.894942 3.295125 2.900617 4.174016 4.295394 18 O 6.031114 2.358319 4.088061 4.535017 4.225022 19 C 7.238359 3.758358 5.206159 5.506846 5.036093 20 H 7.104164 4.029598 5.497286 5.208084 4.579084 21 H 7.872914 4.191177 6.026196 6.283952 5.730705 22 H 7.786910 4.393066 5.211328 6.010783 5.693714 11 12 13 14 15 11 O 0.000000 12 C 1.453032 0.000000 13 H 2.069532 1.096832 0.000000 14 H 2.004728 1.094992 1.814634 0.000000 15 H 2.108393 1.094688 1.808424 1.815387 0.000000 16 C 3.999153 4.164821 3.372308 5.018034 4.643246 17 O 3.999755 3.862877 2.889287 4.552351 4.474781 18 O 5.022229 5.095603 4.320993 6.049769 5.336133 19 C 5.841801 5.565488 4.670003 6.479838 5.694299 20 H 5.521958 5.055269 4.218913 5.989238 5.014436 21 H 6.766112 6.563747 5.714656 7.513954 6.622555 22 H 6.123014 5.754664 4.747076 6.547296 6.025380 16 17 18 19 20 16 C 0.000000 17 O 1.209968 0.000000 18 O 1.378128 2.270879 0.000000 19 C 2.415195 2.711588 1.450410 0.000000 20 H 2.813985 2.982020 2.069981 1.094839 0.000000 21 H 3.249227 3.718258 2.002706 1.095229 1.812792 22 H 2.614903 2.477752 2.105092 1.095179 1.805491 21 22 21 H 0.000000 22 H 1.815994 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3685584 0.6149208 0.5339016 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.3668123838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000324 -0.000012 0.000155 Rot= 1.000000 -0.000016 0.000037 -0.000026 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215015908386 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.37D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=1.93D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=4.19D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.15D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=1.83D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.41D-06 Max=3.89D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.95D-07 Max=6.29D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.67D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.22D-08 Max=2.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.46D-09 Max=2.52D-08 NDo= 69 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 0.000144156 -0.000118907 0.000147326 2 6 -0.000880230 0.000242504 0.000666903 3 6 0.000176919 -0.000876961 -0.000725503 4 6 0.000482368 -0.000352009 -0.000536682 5 1 0.000050513 -0.000000178 0.000032439 6 1 -0.000105189 0.000056009 0.000128478 7 1 -0.000018943 -0.000153483 -0.000068707 8 1 0.000088405 0.000019513 -0.000038203 9 6 -0.001288033 0.000102065 -0.000078792 10 8 -0.002411045 0.000527496 -0.000880625 11 8 -0.000968031 -0.000522094 -0.000186689 12 6 0.000196345 -0.000158963 -0.000638042 13 1 0.000006071 0.000038041 -0.000053875 14 1 0.000045125 -0.000077077 -0.000065787 15 1 0.000052678 0.000013995 -0.000070802 16 6 0.000619425 0.000014708 -0.000054670 17 8 0.001332164 0.001416903 0.000810078 18 8 0.000946787 -0.000507607 0.000081826 19 6 0.001203272 0.000238966 0.001175207 20 1 0.000161600 -0.000006882 0.000110857 21 1 0.000118900 0.000032015 0.000132619 22 1 0.000046742 0.000071945 0.000112643 ------------------------------------------------------------------- Cartesian Forces: Max 0.002411045 RMS 0.000585495 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.002958172 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 10.98483 # 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 -1.632649 2.004901 -0.091355 2 6 0 -2.275628 1.070666 -0.803164 3 6 0 0.653247 1.204305 -0.018402 4 6 0 -0.433359 1.584766 0.663344 5 1 0 -1.938524 3.049269 -0.040665 6 1 0 -3.166562 1.250065 -1.402767 7 1 0 0.765078 1.399923 -1.095277 8 1 0 -0.543084 1.480749 1.747526 9 6 0 -1.782210 -0.338176 -0.792597 10 8 0 -1.165721 -0.949713 -1.629903 11 8 0 -2.121453 -0.881244 0.426708 12 6 0 -1.607888 -2.203075 0.743623 13 1 0 -0.588445 -2.080619 1.129245 14 1 0 -2.296382 -2.552720 1.519969 15 1 0 -1.622485 -2.850190 -0.139231 16 6 0 1.698507 0.324950 0.533357 17 8 0 1.695362 -0.346498 1.539961 18 8 0 2.708301 0.253531 -0.401717 19 6 0 3.692414 -0.799213 -0.236882 20 1 0 3.251061 -1.734270 -0.596774 21 1 0 4.515733 -0.466269 -0.877820 22 1 0 3.997686 -0.885926 0.811343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338988 0.000000 3 C 2.423138 3.035132 0.000000 4 C 1.477965 2.410166 1.337999 0.000000 5 H 1.089419 2.147071 3.181456 2.214931 0.000000 6 H 2.154639 1.088793 4.063189 3.442563 2.569151 7 H 2.668885 3.072399 1.100196 2.136156 3.337965 8 H 2.200766 3.110610 2.150844 1.094674 2.757741 9 C 2.450330 1.492785 2.984975 2.763488 3.473416 10 O 3.363762 2.448943 3.247364 3.495557 4.372043 11 O 2.972734 2.312208 3.499514 2.997809 3.962428 12 C 4.290089 3.681821 4.159766 3.966573 5.320859 13 H 4.389954 4.063421 3.694539 3.698129 5.432049 14 H 4.879428 4.304220 5.018181 4.617733 5.826314 15 H 4.855337 4.029952 4.651073 4.661221 5.908740 16 C 3.782737 4.258654 1.473184 2.479695 4.580329 17 O 4.389296 4.823624 2.432999 3.004944 5.218691 18 O 4.691212 5.066401 2.296552 3.574433 5.435024 19 C 6.020010 6.279701 3.646690 4.849305 6.823252 20 H 6.171505 6.201174 3.964641 5.116527 7.079781 21 H 6.672916 6.963500 4.295139 5.574535 7.397112 22 H 6.393153 6.766783 4.030237 5.075468 7.172884 6 7 8 9 10 6 H 0.000000 7 H 3.946492 0.000000 8 H 4.106117 3.130391 0.000000 9 C 2.193455 3.098593 3.360974 0.000000 10 O 2.982278 3.087814 4.207356 1.206283 0.000000 11 O 2.996949 3.981484 3.132861 1.377212 2.268868 12 C 4.354380 4.689788 3.963860 2.422439 2.720304 13 H 4.914390 4.346802 3.614923 2.855637 3.037284 14 H 4.874502 5.642290 4.403942 3.242922 3.710758 15 H 4.559911 4.967689 4.845821 2.600503 2.458160 16 C 5.317266 2.163170 2.799073 3.783291 3.808972 17 O 5.903132 3.295435 2.896990 4.187410 4.312505 18 O 6.042284 2.360372 4.086174 4.546163 4.238429 19 C 7.252887 3.760629 5.203417 5.522036 5.056147 20 H 7.123326 4.031350 5.497966 5.226973 4.603352 21 H 7.889172 4.194922 6.022869 6.299822 5.751370 22 H 7.796870 4.394321 5.205399 6.023276 5.711787 11 12 13 14 15 11 O 0.000000 12 C 1.453073 0.000000 13 H 2.069341 1.096797 0.000000 14 H 2.004908 1.094984 1.814551 0.000000 15 H 2.108555 1.094715 1.808455 1.815370 0.000000 16 C 4.007290 4.167418 3.372239 5.021308 4.643585 17 O 4.011653 3.872014 2.896832 4.560903 4.482886 18 O 5.029963 5.096686 4.319796 6.051015 5.334575 19 C 5.852190 5.570046 4.672693 6.482823 5.697736 20 H 5.535258 5.062196 4.223850 5.993713 5.020565 21 H 6.776890 6.568432 5.717261 7.517153 6.626184 22 H 6.131217 5.758639 4.749836 6.549477 6.028950 16 17 18 19 20 16 C 0.000000 17 O 1.210001 0.000000 18 O 1.378096 2.270726 0.000000 19 C 2.415093 2.711151 1.450489 0.000000 20 H 2.815672 2.985256 2.069780 1.094827 0.000000 21 H 3.248725 3.716787 2.002897 1.095220 1.812790 22 H 2.613373 2.474381 2.105324 1.095211 1.805527 21 22 21 H 0.000000 22 H 1.815973 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3700257 0.6127500 0.5323851 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.2030951496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000317 -0.000008 0.000157 Rot= 1.000000 -0.000017 0.000039 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215248869082 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.37D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.11D-03 Max=1.88D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=4.19D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.16D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=1.83D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.41D-06 Max=3.87D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.94D-07 Max=6.26D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.66D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.22D-08 Max=2.30D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.45D-09 Max=2.51D-08 NDo= 69 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 0.000146700 -0.000114666 0.000153712 2 6 -0.000827851 0.000235837 0.000650579 3 6 0.000160346 -0.000870095 -0.000702348 4 6 0.000475544 -0.000330336 -0.000510621 5 1 0.000048512 -0.000000491 0.000032590 6 1 -0.000099004 0.000054423 0.000124479 7 1 -0.000021140 -0.000153184 -0.000065903 8 1 0.000088144 0.000022936 -0.000036734 9 6 -0.001235751 0.000097709 -0.000075940 10 8 -0.002378238 0.000487468 -0.000869204 11 8 -0.000891349 -0.000485396 -0.000165597 12 6 0.000139143 -0.000175238 -0.000638597 13 1 0.000002132 0.000029138 -0.000051947 14 1 0.000036733 -0.000075074 -0.000067246 15 1 0.000044691 0.000014144 -0.000071808 16 6 0.000595928 0.000007299 -0.000057994 17 8 0.001304534 0.001397444 0.000783444 18 8 0.000895025 -0.000518483 0.000055807 19 6 0.001190498 0.000269071 0.001160610 20 1 0.000163057 -0.000004974 0.000111528 21 1 0.000116286 0.000036212 0.000130666 22 1 0.000046060 0.000076255 0.000110522 ------------------------------------------------------------------- Cartesian Forces: Max 0.002378238 RMS 0.000571035 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.003079084 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 11.16202 # 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 -1.631698 2.004290 -0.090355 2 6 0 -2.280548 1.072017 -0.799293 3 6 0 0.654169 1.199044 -0.022615 4 6 0 -0.430485 1.582821 0.660329 5 1 0 -1.935109 3.049424 -0.038285 6 1 0 -3.174072 1.254010 -1.394273 7 1 0 0.763502 1.388986 -1.100668 8 1 0 -0.536803 1.482503 1.745328 9 6 0 -1.789603 -0.337564 -0.793015 10 8 0 -1.176467 -0.947608 -1.633894 11 8 0 -2.125372 -0.883360 0.426014 12 6 0 -1.607195 -2.204195 0.739731 13 1 0 -0.588233 -2.078823 1.125580 14 1 0 -2.294265 -2.558250 1.515330 15 1 0 -1.619484 -2.849360 -0.144619 16 6 0 1.702077 0.325051 0.532888 17 8 0 1.701259 -0.340247 1.543610 18 8 0 2.712249 0.251185 -0.401539 19 6 0 3.699639 -0.797498 -0.229877 20 1 0 3.262804 -1.735000 -0.588880 21 1 0 4.524284 -0.463522 -0.868553 22 1 0 4.001247 -0.880314 0.819758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338930 0.000000 3 C 2.424500 3.038409 0.000000 4 C 1.477862 2.411255 1.337973 0.000000 5 H 1.089529 2.146765 3.182532 2.214244 0.000000 6 H 2.154539 1.088810 4.066927 3.443367 2.568510 7 H 2.671388 3.075311 1.100105 2.136419 3.341888 8 H 2.200179 3.111952 2.150438 1.094801 2.755317 9 C 2.450091 1.492643 2.987759 2.765373 3.473107 10 O 3.362061 2.448354 3.248933 3.496144 4.370099 11 O 2.974706 2.312781 3.501932 3.001599 3.964664 12 C 4.289638 3.681788 4.156559 3.966415 5.321029 13 H 4.386244 4.061633 3.688676 3.694453 5.428404 14 H 4.882007 4.305404 5.017549 4.620949 5.829984 15 H 4.853969 4.030235 4.644777 4.658958 5.908178 16 C 3.784485 4.265438 1.473281 2.479122 4.580127 17 O 4.390365 4.830991 2.432874 3.003783 5.216841 18 O 4.694688 5.075431 2.297328 3.574577 5.436914 19 C 6.024337 6.291419 3.647469 4.849362 6.825386 20 H 6.179561 6.217103 3.966642 5.119458 7.086054 21 H 6.677710 6.976275 4.296223 5.574472 7.399587 22 H 6.393694 6.774502 4.029424 5.072741 7.170732 6 7 8 9 10 6 H 0.000000 7 H 3.950811 0.000000 8 H 4.106640 3.130372 0.000000 9 C 2.193484 3.097413 3.365314 0.000000 10 O 2.982443 3.083421 4.211146 1.206302 0.000000 11 O 2.996926 3.979938 3.140295 1.377195 2.268869 12 C 4.355256 4.681690 3.968465 2.422168 2.720042 13 H 4.913654 4.336942 3.615215 2.855921 3.039797 14 H 4.875774 5.636848 4.412398 3.242620 3.709615 15 H 4.562457 4.955424 4.848622 2.599707 2.455781 16 C 5.324823 2.163651 2.796836 3.793271 3.821076 17 O 5.911147 3.295731 2.893446 4.200707 4.329749 18 O 6.053095 2.362411 4.084302 4.557033 4.251814 19 C 7.267214 3.762963 5.200700 5.537187 5.076437 20 H 7.142563 4.033327 5.498897 5.246076 4.628085 21 H 7.905124 4.198707 6.019467 6.315595 5.772231 22 H 7.806566 4.395538 5.199374 6.035690 5.730067 11 12 13 14 15 11 O 0.000000 12 C 1.453111 0.000000 13 H 2.069136 1.096760 0.000000 14 H 2.005091 1.094976 1.814470 0.000000 15 H 2.108720 1.094744 1.808484 1.815353 0.000000 16 C 4.015102 4.170270 3.372746 5.024874 4.644208 17 O 4.023320 3.881545 2.905024 4.569961 4.491447 18 O 5.037323 5.097940 4.319052 6.052478 5.333226 19 C 5.862450 5.575072 4.675992 6.486361 5.701796 20 H 5.548671 5.069738 4.229429 5.998871 5.027514 21 H 6.787496 6.573550 5.720454 7.520864 6.630399 22 H 6.139260 5.763132 4.753239 6.552310 6.033223 16 17 18 19 20 16 C 0.000000 17 O 1.210034 0.000000 18 O 1.378064 2.270572 0.000000 19 C 2.414991 2.710693 1.450566 0.000000 20 H 2.817454 2.988524 2.069575 1.094814 0.000000 21 H 3.248190 3.715265 2.003092 1.095211 1.812790 22 H 2.611778 2.470947 2.105557 1.095244 1.805560 21 22 21 H 0.000000 22 H 1.815950 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3714587 0.6105950 0.5308777 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.0395394888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000309 -0.000004 0.000157 Rot= 1.000000 -0.000018 0.000041 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215476404326 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.37D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.11D-03 Max=1.92D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=4.20D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.16D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=1.83D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.41D-06 Max=3.85D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.92D-07 Max=6.23D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.66D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.21D-08 Max=2.28D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.45D-09 Max=2.50D-08 NDo= 69 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 0.000149379 -0.000110536 0.000158469 2 6 -0.000778518 0.000229443 0.000633858 3 6 0.000144805 -0.000863782 -0.000679122 4 6 0.000468599 -0.000310449 -0.000486197 5 1 0.000046718 -0.000000747 0.000032563 6 1 -0.000093172 0.000052908 0.000120516 7 1 -0.000023128 -0.000152868 -0.000063058 8 1 0.000087749 0.000026052 -0.000035444 9 6 -0.001186333 0.000093617 -0.000073330 10 8 -0.002345496 0.000450143 -0.000856764 11 8 -0.000819905 -0.000450530 -0.000146033 12 6 0.000085089 -0.000190828 -0.000638748 13 1 -0.000001549 0.000020727 -0.000050252 14 1 0.000028843 -0.000073147 -0.000068512 15 1 0.000037056 0.000014196 -0.000072649 16 6 0.000574011 0.000000234 -0.000059842 17 8 0.001279164 0.001378605 0.000759065 18 8 0.000846700 -0.000527718 0.000033042 19 6 0.001176822 0.000297380 0.001143912 20 1 0.000164105 -0.000003003 0.000112025 21 1 0.000113537 0.000040114 0.000128339 22 1 0.000045524 0.000080187 0.000108162 ------------------------------------------------------------------- Cartesian Forces: Max 0.002345496 RMS 0.000557471 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.003217339 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 11.33920 # 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 -1.630711 2.003688 -0.089309 2 6 0 -2.285281 1.073365 -0.795437 3 6 0 0.655022 1.193700 -0.026781 4 6 0 -0.427592 1.580952 0.657393 5 1 0 -1.931740 3.049554 -0.035858 6 1 0 -3.181318 1.257937 -1.385861 7 1 0 0.761755 1.377826 -1.106012 8 1 0 -0.530417 1.484520 1.743205 9 6 0 -1.796868 -0.336961 -0.793424 10 8 0 -1.187306 -0.945626 -1.637919 11 8 0 -2.129059 -0.885370 0.425394 12 6 0 -1.606813 -2.205434 0.735751 13 1 0 -0.588327 -2.077590 1.121937 14 1 0 -2.292642 -2.563751 1.510480 15 1 0 -1.616969 -2.848500 -0.150189 16 6 0 1.705596 0.325113 0.532397 17 8 0 1.707178 -0.333942 1.547237 18 8 0 2.716067 0.248750 -0.401458 19 6 0 3.706945 -0.795575 -0.222821 20 1 0 3.274866 -1.735655 -0.580796 21 1 0 4.532835 -0.460435 -0.859258 22 1 0 4.004874 -0.874297 0.828214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338872 0.000000 3 C 2.425812 3.041495 0.000000 4 C 1.477757 2.412336 1.337950 0.000000 5 H 1.089638 2.146457 3.183648 2.213561 0.000000 6 H 2.154432 1.088830 4.070471 3.444160 2.567849 7 H 2.673814 3.077918 1.100015 2.136680 3.345866 8 H 2.199611 3.113406 2.150045 1.094925 2.752836 9 C 2.449902 1.492504 2.990389 2.767341 3.472834 10 O 3.360543 2.447784 3.250638 3.497030 4.368323 11 O 2.976563 2.313325 3.504012 3.005255 3.966776 12 C 4.289289 3.681762 4.153488 3.966538 5.321265 13 H 4.382979 4.060109 3.683314 3.691417 5.425205 14 H 4.884565 4.306497 5.017004 4.624363 5.833576 15 H 4.852589 4.030385 4.638593 4.656914 5.907554 16 C 3.786169 4.272016 1.473373 2.478557 4.579924 17 O 4.391390 4.838219 2.432747 3.002646 5.214975 18 O 4.698055 5.084160 2.298091 3.574705 5.438775 19 C 6.028621 6.302983 3.648271 4.849438 6.827499 20 H 6.187804 6.233128 3.968833 5.122615 7.092526 21 H 6.682366 6.988799 4.297280 5.574345 7.401941 22 H 6.394096 6.782011 4.028541 5.069929 7.168446 6 7 8 9 10 6 H 0.000000 7 H 3.954809 0.000000 8 H 4.107271 3.130356 0.000000 9 C 2.193487 3.095925 3.369892 0.000000 10 O 2.982501 3.078991 4.215342 1.206321 0.000000 11 O 2.996942 3.977947 3.147802 1.377178 2.268874 12 C 4.356059 4.673538 3.973581 2.421919 2.719819 13 H 4.913084 4.327397 3.616345 2.856391 3.042519 14 H 4.876868 5.631287 4.421322 3.242277 3.708438 15 H 4.564745 4.943050 4.851865 2.598835 2.453340 16 C 5.332148 2.164122 2.794644 3.803077 3.833266 17 O 5.918999 3.296013 2.889990 4.213911 4.347116 18 O 6.063552 2.364433 4.082446 4.567633 4.265171 19 C 7.281329 3.765347 5.198012 5.552286 5.096931 20 H 7.161846 4.035510 5.500062 5.265362 4.653238 21 H 7.920750 4.202515 6.015994 6.331249 5.793249 22 H 7.816004 4.396716 5.193274 6.048029 5.748533 11 12 13 14 15 11 O 0.000000 12 C 1.453146 0.000000 13 H 2.068917 1.096722 0.000000 14 H 2.005277 1.094969 1.814390 0.000000 15 H 2.108889 1.094773 1.808511 1.815334 0.000000 16 C 4.022598 4.173377 3.373813 5.028727 4.645124 17 O 4.034764 3.891469 2.913851 4.579516 4.500468 18 O 5.044319 5.099368 4.318750 6.054159 5.332100 19 C 5.872580 5.580555 4.679882 6.490441 5.706473 20 H 5.562176 5.077871 4.235620 6.004692 5.035264 21 H 6.797921 6.579085 5.724213 7.525074 6.635188 22 H 6.147156 5.768146 4.757276 6.555796 6.038201 16 17 18 19 20 16 C 0.000000 17 O 1.210065 0.000000 18 O 1.378031 2.270419 0.000000 19 C 2.414890 2.710217 1.450643 0.000000 20 H 2.819321 2.991817 2.069367 1.094801 0.000000 21 H 3.247626 3.713698 2.003290 1.095201 1.812792 22 H 2.610129 2.467465 2.105790 1.095278 1.805591 21 22 21 H 0.000000 22 H 1.815926 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3728568 0.6084562 0.5293799 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.8761922628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000301 -0.000001 0.000157 Rot= 1.000000 -0.000019 0.000043 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215698845533 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.38D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.11D-03 Max=1.98D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=4.20D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.16D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=1.83D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.41D-06 Max=3.84D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.90D-07 Max=6.20D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.66D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.21D-08 Max=2.27D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.44D-09 Max=2.49D-08 NDo= 69 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 0.000152182 -0.000106559 0.000161789 2 6 -0.000732031 0.000223305 0.000616850 3 6 0.000130310 -0.000857891 -0.000655849 4 6 0.000461611 -0.000292207 -0.000463270 5 1 0.000045114 -0.000000957 0.000032379 6 1 -0.000087671 0.000051466 0.000116601 7 1 -0.000024915 -0.000152526 -0.000060179 8 1 0.000087243 0.000028884 -0.000034313 9 6 -0.001139664 0.000089737 -0.000070955 10 8 -0.002312849 0.000415333 -0.000843439 11 8 -0.000753612 -0.000417633 -0.000128074 12 6 0.000034111 -0.000205625 -0.000638477 13 1 -0.000004990 0.000012816 -0.000048779 14 1 0.000021451 -0.000071273 -0.000069587 15 1 0.000029776 0.000014159 -0.000073327 16 6 0.000553593 -0.000006435 -0.000060350 17 8 0.001255839 0.001360426 0.000736742 18 8 0.000801635 -0.000535409 0.000013282 19 6 0.001162311 0.000323898 0.001125331 20 1 0.000164763 -0.000000988 0.000112356 21 1 0.000110675 0.000043718 0.000125676 22 1 0.000045117 0.000083761 0.000105593 ------------------------------------------------------------------- Cartesian Forces: Max 0.002312849 RMS 0.000544728 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.003372558 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 11.51638 # 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 -1.629686 2.003094 -0.088227 2 6 0 -2.289830 1.074708 -0.791602 3 6 0 0.655808 1.188272 -0.030892 4 6 0 -0.424683 1.579154 0.654534 5 1 0 -1.928409 3.049664 -0.033399 6 1 0 -3.188304 1.261845 -1.377544 7 1 0 0.759845 1.366448 -1.111296 8 1 0 -0.523940 1.486786 1.741151 9 6 0 -1.804007 -0.336366 -0.793824 10 8 0 -1.198225 -0.943762 -1.641971 11 8 0 -2.132522 -0.887275 0.424843 12 6 0 -1.606737 -2.206789 0.731689 13 1 0 -0.588715 -2.076908 1.118307 14 1 0 -2.291505 -2.569221 1.505432 15 1 0 -1.614938 -2.847618 -0.155929 16 6 0 1.709066 0.325137 0.531893 17 8 0 1.713121 -0.327584 1.550847 18 8 0 2.719758 0.246232 -0.401465 19 6 0 3.714321 -0.793446 -0.215732 20 1 0 3.287216 -1.736226 -0.572535 21 1 0 4.541364 -0.457020 -0.849972 22 1 0 4.008573 -0.867892 0.836685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338816 0.000000 3 C 2.427077 3.044398 0.000000 4 C 1.477650 2.413410 1.337930 0.000000 5 H 1.089748 2.146147 3.184801 2.212881 0.000000 6 H 2.154316 1.088854 4.073828 3.444942 2.567169 7 H 2.676162 3.080233 1.099929 2.136939 3.349893 8 H 2.199062 3.114966 2.149663 1.095044 2.750300 9 C 2.449761 1.492366 2.992871 2.769385 3.472595 10 O 3.359202 2.447233 3.252473 3.498201 4.366706 11 O 2.978308 2.313841 3.505763 3.008777 3.968770 12 C 4.289045 3.681746 4.150552 3.966934 5.321572 13 H 4.380156 4.058845 3.678437 3.689008 5.422448 14 H 4.887107 4.307503 5.016542 4.627965 5.837097 15 H 4.851207 4.030409 4.632530 4.655090 5.906878 16 C 3.787790 4.278396 1.473460 2.478000 4.579719 17 O 4.392378 4.845319 2.432619 3.001539 5.213097 18 O 4.701312 5.092597 2.298838 3.574818 5.440602 19 C 6.032852 6.314385 3.649093 4.849531 6.829578 20 H 6.196208 6.249223 3.971194 5.125977 7.099166 21 H 6.686873 7.001058 4.298305 5.574152 7.404160 22 H 6.394371 6.789322 4.027597 5.067047 7.166034 6 7 8 9 10 6 H 0.000000 7 H 3.958498 0.000000 8 H 4.108004 3.130342 0.000000 9 C 2.193464 3.094140 3.374693 0.000000 10 O 2.982455 3.074529 4.219922 1.206340 0.000000 11 O 2.996997 3.975522 3.155371 1.377161 2.268881 12 C 4.356793 4.665333 3.979191 2.421692 2.719629 13 H 4.912678 4.318153 3.618293 2.857038 3.045432 14 H 4.877793 5.625610 4.430692 3.241894 3.707225 15 H 4.566783 4.930585 4.855537 2.597892 2.450844 16 C 5.339251 2.164583 2.792499 3.812715 3.845534 17 O 5.926696 3.296284 2.886624 4.227026 4.364596 18 O 6.073664 2.366432 4.080606 4.577970 4.278496 19 C 7.295222 3.767772 5.195354 5.567321 5.117603 20 H 7.181144 4.037877 5.501441 5.284802 4.678768 21 H 7.936032 4.206330 6.012454 6.346767 5.814384 22 H 7.825192 4.397856 5.187122 6.060294 5.767169 11 12 13 14 15 11 O 0.000000 12 C 1.453177 0.000000 13 H 2.068685 1.096681 0.000000 14 H 2.005465 1.094962 1.814312 0.000000 15 H 2.109060 1.094803 1.808536 1.815315 0.000000 16 C 4.029789 4.176735 3.375426 5.032857 4.646340 17 O 4.045999 3.901780 2.923299 4.589556 4.509948 18 O 5.050964 5.100971 4.318874 6.056053 5.331208 19 C 5.882577 5.586484 4.684342 6.495054 5.711760 20 H 5.575755 5.086571 4.242388 6.011153 5.043795 21 H 6.808159 6.585020 5.728514 7.529769 6.640536 22 H 6.154919 5.773679 4.761942 6.559933 6.043879 16 17 18 19 20 16 C 0.000000 17 O 1.210095 0.000000 18 O 1.377998 2.270265 0.000000 19 C 2.414791 2.709729 1.450718 0.000000 20 H 2.821265 2.995129 2.069158 1.094788 0.000000 21 H 3.247034 3.712094 2.003490 1.095191 1.812795 22 H 2.608437 2.463951 2.106023 1.095312 1.805620 21 22 21 H 0.000000 22 H 1.815900 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3742198 0.6063339 0.5278920 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.7130901949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000293 0.000002 0.000156 Rot= 1.000000 -0.000020 0.000044 -0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215916492703 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.38D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.11D-03 Max=2.04D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.21D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.16D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=1.84D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.40D-06 Max=3.82D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.88D-07 Max=6.17D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.65D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.20D-08 Max=2.25D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.44D-09 Max=2.48D-08 NDo= 69 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 0.000155102 -0.000102775 0.000163851 2 6 -0.000688206 0.000217399 0.000599660 3 6 0.000116854 -0.000852292 -0.000632573 4 6 0.000454637 -0.000275480 -0.000441716 5 1 0.000043683 -0.000001128 0.000032056 6 1 -0.000082479 0.000050094 0.000112742 7 1 -0.000026509 -0.000152147 -0.000057274 8 1 0.000086641 0.000031447 -0.000033324 9 6 -0.001095621 0.000086025 -0.000068817 10 8 -0.002280313 0.000382876 -0.000829358 11 8 -0.000692340 -0.000386787 -0.000111738 12 6 -0.000013871 -0.000219546 -0.000637774 13 1 -0.000008213 0.000005408 -0.000047519 14 1 0.000014545 -0.000069439 -0.000070470 15 1 0.000022847 0.000014042 -0.000073840 16 6 0.000534604 -0.000012671 -0.000059644 17 8 0.001234355 0.001342925 0.000716284 18 8 0.000759644 -0.000541657 -0.000003709 19 6 0.001147036 0.000348637 0.001105071 20 1 0.000165054 0.000001053 0.000112527 21 1 0.000107722 0.000047026 0.000122714 22 1 0.000044826 0.000086990 0.000102852 ------------------------------------------------------------------- Cartesian Forces: Max 0.002280313 RMS 0.000532730 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.003539915 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 11.69357 # 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 -1.628621 2.002509 -0.087115 2 6 0 -2.294199 1.076046 -0.787796 3 6 0 0.656529 1.182765 -0.034941 4 6 0 -0.421761 1.577423 0.651751 5 1 0 -1.925110 3.049754 -0.030918 6 1 0 -3.195030 1.265733 -1.369331 7 1 0 0.757782 1.354862 -1.116508 8 1 0 -0.517381 1.489290 1.739161 9 6 0 -1.811022 -0.335779 -0.794216 10 8 0 -1.209215 -0.942014 -1.646042 11 8 0 -2.135771 -0.889077 0.424358 12 6 0 -1.606960 -2.208260 0.727547 13 1 0 -0.589387 -2.076766 1.114682 14 1 0 -2.290839 -2.574654 1.500201 15 1 0 -1.613389 -2.846722 -0.161826 16 6 0 1.712491 0.325124 0.531383 17 8 0 1.719090 -0.321177 1.554443 18 8 0 2.723326 0.243637 -0.401550 19 6 0 3.721756 -0.791116 -0.208629 20 1 0 3.299826 -1.736706 -0.564111 21 1 0 4.549853 -0.453288 -0.840726 22 1 0 4.012348 -0.861114 0.845146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338761 0.000000 3 C 2.428295 3.047126 0.000000 4 C 1.477543 2.414476 1.337913 0.000000 5 H 1.089857 2.145837 3.185989 2.212206 0.000000 6 H 2.154194 1.088881 4.077008 3.445714 2.566472 7 H 2.678436 3.082269 1.099845 2.137194 3.353965 8 H 2.198530 3.116627 2.149293 1.095159 2.747714 9 C 2.449664 1.492231 2.995210 2.771499 3.472388 10 O 3.358031 2.446701 3.254433 3.499643 4.365243 11 O 2.979945 2.314331 3.507196 3.012168 3.970648 12 C 4.288906 3.681742 4.147749 3.967598 5.321955 13 H 4.377762 4.057835 3.674028 3.687207 5.420126 14 H 4.889634 4.308428 5.016157 4.631745 5.840553 15 H 4.849830 4.030316 4.626596 4.653487 5.906161 16 C 3.789353 4.284587 1.473542 2.477453 4.579513 17 O 4.393336 4.852299 2.432491 3.000463 5.211213 18 O 4.704460 5.100750 2.299567 3.574912 5.442390 19 C 6.037023 6.325618 3.649930 4.849636 6.831615 20 H 6.204744 6.265360 3.973707 5.129521 7.105945 21 H 6.691219 7.013039 4.299294 5.573887 7.406230 22 H 6.394527 6.796442 4.026600 5.064108 7.163504 6 7 8 9 10 6 H 0.000000 7 H 3.961892 0.000000 8 H 4.108833 3.130329 0.000000 9 C 2.193417 3.092070 3.379702 0.000000 10 O 2.982311 3.070036 4.224864 1.206358 0.000000 11 O 2.997092 3.972679 3.162993 1.377143 2.268890 12 C 4.357464 4.657079 3.985275 2.421484 2.719468 13 H 4.912433 4.309193 3.621037 2.857852 3.048516 14 H 4.878560 5.619818 4.440484 3.241471 3.705977 15 H 4.568582 4.918046 4.859628 2.596884 2.448298 16 C 5.346141 2.165034 2.790402 3.822192 3.857873 17 O 5.934250 3.296543 2.883351 4.240059 4.382182 18 O 6.083438 2.368406 4.078783 4.588052 4.291784 19 C 7.308885 3.770226 5.192727 5.582282 5.138424 20 H 7.200430 4.040411 5.503016 5.304368 4.704633 21 H 7.950955 4.210138 6.008850 6.362130 5.835603 22 H 7.834137 4.398958 5.180936 6.072489 5.785956 11 12 13 14 15 11 O 0.000000 12 C 1.453206 0.000000 13 H 2.068442 1.096640 0.000000 14 H 2.005656 1.094956 1.814237 0.000000 15 H 2.109234 1.094834 1.808559 1.815294 0.000000 16 C 4.036689 4.180343 3.377567 5.037259 4.647862 17 O 4.057038 3.912474 2.933351 4.600069 4.519887 18 O 5.057270 5.102748 4.319409 6.058157 5.330561 19 C 5.892443 5.592847 4.689350 6.500185 5.717646 20 H 5.589388 5.095812 4.249703 6.018229 5.053084 21 H 6.818205 6.591340 5.733332 7.534932 6.646427 22 H 6.162565 5.779729 4.767225 6.564715 6.050253 16 17 18 19 20 16 C 0.000000 17 O 1.210124 0.000000 18 O 1.377966 2.270112 0.000000 19 C 2.414695 2.709231 1.450792 0.000000 20 H 2.823275 2.998453 2.068946 1.094775 0.000000 21 H 3.246418 3.710459 2.003692 1.095180 1.812800 22 H 2.606712 2.460420 2.106254 1.095347 1.805646 21 22 21 H 0.000000 22 H 1.815874 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3755473 0.6042283 0.5264141 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.5502598904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000285 0.000005 0.000154 Rot= 1.000000 -0.000021 0.000045 -0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216129615693 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.38D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.11D-03 Max=2.10D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.21D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.16D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=1.84D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.40D-06 Max=3.81D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.85D-07 Max=6.14D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.65D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.20D-08 Max=2.24D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.43D-09 Max=2.47D-08 NDo= 69 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 0.000158118 -0.000099213 0.000164817 2 6 -0.000646879 0.000211706 0.000582379 3 6 0.000104436 -0.000846874 -0.000609321 4 6 0.000447717 -0.000260159 -0.000421422 5 1 0.000042406 -0.000001270 0.000031618 6 1 -0.000077576 0.000048792 0.000108949 7 1 -0.000027917 -0.000151717 -0.000054352 8 1 0.000085956 0.000033757 -0.000032462 9 6 -0.001054067 0.000082442 -0.000066914 10 8 -0.002247897 0.000352626 -0.000814639 11 8 -0.000635921 -0.000358034 -0.000097031 12 6 -0.000058956 -0.000232535 -0.000636623 13 1 -0.000011236 -0.000001501 -0.000046460 14 1 0.000008112 -0.000067630 -0.000071166 15 1 0.000016265 0.000013852 -0.000074191 16 6 0.000516966 -0.000018443 -0.000057858 17 8 0.001214521 0.001326110 0.000697509 18 8 0.000720546 -0.000546556 -0.000018168 19 6 0.001131073 0.000371611 0.001083342 20 1 0.000164998 0.000003104 0.000112544 21 1 0.000104700 0.000050038 0.000119486 22 1 0.000044634 0.000089894 0.000099966 ------------------------------------------------------------------- Cartesian Forces: Max 0.002247897 RMS 0.000521408 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.003714153 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 11.87075 # 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 -1.627517 2.001931 -0.085980 2 6 0 -2.298391 1.077379 -0.784024 3 6 0 0.657190 1.177178 -0.038920 4 6 0 -0.418829 1.575755 0.649041 5 1 0 -1.921836 3.049828 -0.028425 6 1 0 -3.201502 1.269602 -1.361230 7 1 0 0.755576 1.343074 -1.121638 8 1 0 -0.510750 1.492020 1.737230 9 6 0 -1.817915 -0.335202 -0.794601 10 8 0 -1.220268 -0.940377 -1.650126 11 8 0 -2.138817 -0.890781 0.423933 12 6 0 -1.607478 -2.209842 0.723331 13 1 0 -0.590332 -2.077146 1.111056 14 1 0 -2.290631 -2.580048 1.494800 15 1 0 -1.612317 -2.845820 -0.167870 16 6 0 1.715873 0.325074 0.530874 17 8 0 1.725087 -0.314721 1.558026 18 8 0 2.726776 0.240972 -0.401705 19 6 0 3.729239 -0.788593 -0.201527 20 1 0 3.312667 -1.737091 -0.555537 21 1 0 4.558283 -0.449253 -0.831552 22 1 0 4.016206 -0.853980 0.853573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338706 0.000000 3 C 2.429469 3.049688 0.000000 4 C 1.477433 2.415535 1.337898 0.000000 5 H 1.089965 2.145525 3.187209 2.211534 0.000000 6 H 2.154065 1.088910 4.080018 3.446475 2.565759 7 H 2.680637 3.084038 1.099763 2.137445 3.358074 8 H 2.198015 3.118382 2.148934 1.095269 2.745080 9 C 2.449609 1.492097 2.997415 2.773680 3.472211 10 O 3.357020 2.446185 3.256513 3.501342 4.363926 11 O 2.981480 2.314795 3.508325 3.015432 3.972418 12 C 4.288871 3.681753 4.145076 3.968520 5.322413 13 H 4.375787 4.057070 3.670065 3.685994 5.418226 14 H 4.892149 4.309278 5.015844 4.635693 5.843948 15 H 4.848466 4.030116 4.620801 4.652105 5.905413 16 C 3.790859 4.290598 1.473620 2.476917 4.579304 17 O 4.394268 4.859168 2.432366 2.999421 5.209325 18 O 4.707497 5.108625 2.300279 3.574989 5.444135 19 C 6.041126 6.336677 3.650778 4.849750 6.833600 20 H 6.213387 6.281514 3.976357 5.133226 7.112837 21 H 6.695395 7.024731 4.300241 5.573550 7.408139 22 H 6.394575 6.803382 4.025560 5.061124 7.160864 6 7 8 9 10 6 H 0.000000 7 H 3.965006 0.000000 8 H 4.109753 3.130318 0.000000 9 C 2.193348 3.089729 3.384906 0.000000 10 O 2.982072 3.065520 4.230148 1.206376 0.000000 11 O 2.997225 3.969434 3.170661 1.377124 2.268901 12 C 4.358077 4.648779 3.991815 2.421296 2.719333 13 H 4.912344 4.300499 3.624551 2.858821 3.051752 14 H 4.879180 5.613913 4.450673 3.241011 3.704694 15 H 4.570154 4.905448 4.864125 2.595817 2.445710 16 C 5.352828 2.165476 2.788352 3.831515 3.870279 17 O 5.941668 3.296791 2.880173 4.253016 4.399865 18 O 6.092885 2.370350 4.076977 4.597887 4.305032 19 C 7.322311 3.772701 5.190133 5.597162 5.159370 20 H 7.219677 4.043092 5.504766 5.324032 4.730790 21 H 7.965506 4.213925 6.005188 6.377326 5.856870 22 H 7.842847 4.400023 5.174736 6.084618 5.804880 11 12 13 14 15 11 O 0.000000 12 C 1.453232 0.000000 13 H 2.068189 1.096597 0.000000 14 H 2.005849 1.094950 1.814163 0.000000 15 H 2.109410 1.094865 1.808581 1.815273 0.000000 16 C 4.043313 4.184197 3.380215 5.041921 4.649695 17 O 4.067895 3.923543 2.943992 4.611041 4.530281 18 O 5.063254 5.104699 4.320338 6.060467 5.330168 19 C 5.902180 5.599630 4.694884 6.505819 5.724119 20 H 5.603060 5.105568 4.257531 6.025895 5.063105 21 H 6.828055 6.598026 5.738641 7.540546 6.652843 22 H 6.170109 5.786289 4.773114 6.570135 6.057313 16 17 18 19 20 16 C 0.000000 17 O 1.210151 0.000000 18 O 1.377934 2.269961 0.000000 19 C 2.414603 2.708728 1.450864 0.000000 20 H 2.825343 3.001782 2.068735 1.094762 0.000000 21 H 3.245779 3.708798 2.003895 1.095170 1.812807 22 H 2.604963 2.456884 2.106483 1.095382 1.805670 21 22 21 H 0.000000 22 H 1.815846 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3768396 0.6021394 0.5249463 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.3877185268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000277 0.000008 0.000152 Rot= 1.000000 -0.000022 0.000046 -0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216338455859 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.39D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.12D-03 Max=2.15D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.22D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.17D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.84D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.40D-06 Max=3.80D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.83D-07 Max=6.11D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.65D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.19D-08 Max=2.22D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.43D-09 Max=2.46D-08 NDo= 69 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 0.000161202 -0.000095900 0.000164836 2 6 -0.000607894 0.000206198 0.000565087 3 6 0.000093034 -0.000841521 -0.000586136 4 6 0.000440879 -0.000246143 -0.000402288 5 1 0.000041270 -0.000001388 0.000031079 6 1 -0.000072947 0.000047555 0.000105228 7 1 -0.000029146 -0.000151226 -0.000051420 8 1 0.000085197 0.000035826 -0.000031713 9 6 -0.001014870 0.000078967 -0.000065243 10 8 -0.002215593 0.000324450 -0.000799389 11 8 -0.000584147 -0.000331386 -0.000083926 12 6 -0.000101259 -0.000244549 -0.000635020 13 1 -0.000014073 -0.000007920 -0.000045585 14 1 0.000002135 -0.000065838 -0.000071677 15 1 0.000010023 0.000013597 -0.000074387 16 6 0.000500606 -0.000023732 -0.000055108 17 8 0.001196162 0.001309977 0.000680233 18 8 0.000684156 -0.000550206 -0.000030317 19 6 0.001114493 0.000392845 0.001060336 20 1 0.000164620 0.000005147 0.000112414 21 1 0.000101625 0.000052758 0.000116032 22 1 0.000044528 0.000092488 0.000096963 ------------------------------------------------------------------- Cartesian Forces: Max 0.002215593 RMS 0.000510693 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.003892824 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 12.04794 # 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 -1.626372 2.001360 -0.084827 2 6 0 -2.302409 1.078706 -0.780292 3 6 0 0.657793 1.171515 -0.042823 4 6 0 -0.415888 1.574145 0.646404 5 1 0 -1.918582 3.049886 -0.025930 6 1 0 -3.207722 1.273449 -1.353249 7 1 0 0.753238 1.331094 -1.126673 8 1 0 -0.504057 1.494965 1.735352 9 6 0 -1.824691 -0.334634 -0.794979 10 8 0 -1.231376 -0.938848 -1.654216 11 8 0 -2.141672 -0.892390 0.423563 12 6 0 -1.608283 -2.211533 0.719045 13 1 0 -0.591537 -2.078031 1.107418 14 1 0 -2.290866 -2.585397 1.489246 15 1 0 -1.611717 -2.844918 -0.174046 16 6 0 1.719215 0.324991 0.530373 17 8 0 1.731114 -0.308218 1.561602 18 8 0 2.730114 0.238241 -0.401921 19 6 0 3.736760 -0.785881 -0.194443 20 1 0 3.325709 -1.737373 -0.546826 21 1 0 4.566638 -0.444930 -0.822478 22 1 0 4.020149 -0.846508 0.861945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338652 0.000000 3 C 2.430600 3.052093 0.000000 4 C 1.477323 2.416585 1.337885 0.000000 5 H 1.090074 2.145212 3.188458 2.210867 0.000000 6 H 2.153930 1.088943 4.082869 3.447227 2.565031 7 H 2.682768 3.085556 1.099685 2.137693 3.362216 8 H 2.197516 3.120225 2.148585 1.095377 2.742403 9 C 2.449595 1.491965 2.999492 2.775923 3.472063 10 O 3.356163 2.445686 3.258709 3.503286 4.362747 11 O 2.982916 2.315237 3.509164 3.018574 3.974085 12 C 4.288940 3.681778 4.142530 3.969691 5.322950 13 H 4.374216 4.056540 3.666529 3.685347 5.416738 14 H 4.894650 4.310056 5.015597 4.639798 5.847287 15 H 4.847122 4.029816 4.615153 4.650943 5.904644 16 C 3.792313 4.296439 1.473694 2.476391 4.579093 17 O 4.395178 4.865936 2.432243 2.998415 5.207436 18 O 4.710426 5.116232 2.300971 3.575046 5.445832 19 C 6.045156 6.347556 3.651633 4.849869 6.835524 20 H 6.222112 6.297660 3.979124 5.137071 7.119815 21 H 6.699391 7.036125 4.301143 5.573136 7.409879 22 H 6.394524 6.810149 4.024482 5.058107 7.158123 6 7 8 9 10 6 H 0.000000 7 H 3.967853 0.000000 8 H 4.110758 3.130308 0.000000 9 C 2.193256 3.087132 3.390292 0.000000 10 O 2.981742 3.060985 4.235754 1.206394 0.000000 11 O 2.997396 3.965806 3.178370 1.377104 2.268913 12 C 4.358636 4.640437 3.998790 2.421126 2.719219 13 H 4.912405 4.292053 3.628808 2.859933 3.055120 14 H 4.879662 5.607896 4.461234 3.240515 3.703376 15 H 4.571510 4.892809 4.869014 2.594695 2.443086 16 C 5.359320 2.165908 2.786351 3.840694 3.882745 17 O 5.948960 3.297030 2.877090 4.265901 4.417638 18 O 6.102014 2.372263 4.075187 4.607486 4.318238 19 C 7.335496 3.775187 5.187571 5.611951 5.180416 20 H 7.238860 4.045902 5.506673 5.343770 4.757203 21 H 7.979676 4.217680 6.001469 6.392340 5.878155 22 H 7.851332 4.401052 5.168537 6.096685 5.823925 11 12 13 14 15 11 O 0.000000 12 C 1.453255 0.000000 13 H 2.067927 1.096553 0.000000 14 H 2.006044 1.094945 1.814092 0.000000 15 H 2.109587 1.094897 1.808600 1.815250 0.000000 16 C 4.049676 4.188293 3.383353 5.046836 4.651843 17 O 4.078585 3.934981 2.955203 4.622456 4.541127 18 O 5.068931 5.106824 4.321642 6.062977 5.330037 19 C 5.911788 5.606820 4.700920 6.511938 5.731165 20 H 5.616753 5.115812 4.265840 6.034124 5.073835 21 H 6.837710 6.605061 5.744414 7.546591 6.659766 22 H 6.177566 5.793355 4.779598 6.576181 6.065050 16 17 18 19 20 16 C 0.000000 17 O 1.210177 0.000000 18 O 1.377902 2.269811 0.000000 19 C 2.414515 2.708223 1.450934 0.000000 20 H 2.827460 3.005110 2.068522 1.094748 0.000000 21 H 3.245120 3.707119 2.004099 1.095159 1.812815 22 H 2.603199 2.453357 2.106710 1.095418 1.805692 21 22 21 H 0.000000 22 H 1.815818 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3780971 0.6000671 0.5234884 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.2254749647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000269 0.000010 0.000149 Rot= 1.000000 -0.000023 0.000047 -0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216543227883 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.39D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.12D-03 Max=2.20D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.22D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.17D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.85D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.39D-06 Max=3.79D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.81D-07 Max=6.08D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.64D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.19D-08 Max=2.21D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.43D-09 Max=2.44D-08 NDo= 69 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 0.000164326 -0.000092852 0.000164038 2 6 -0.000571116 0.000200856 0.000547855 3 6 0.000082636 -0.000836146 -0.000563044 4 6 0.000434140 -0.000233346 -0.000384214 5 1 0.000040258 -0.000001490 0.000030455 6 1 -0.000068573 0.000046380 0.000101588 7 1 -0.000030203 -0.000150662 -0.000048486 8 1 0.000084374 0.000037662 -0.000031061 9 6 -0.000977893 0.000075572 -0.000063797 10 8 -0.002183392 0.000298225 -0.000783711 11 8 -0.000536796 -0.000306813 -0.000072376 12 6 -0.000140897 -0.000255570 -0.000632957 13 1 -0.000016738 -0.000013858 -0.000044880 14 1 -0.000003406 -0.000064053 -0.000072009 15 1 0.000004111 0.000013285 -0.000074432 16 6 0.000485437 -0.000028520 -0.000051526 17 8 0.001179107 0.001294511 0.000664290 18 8 0.000650303 -0.000552703 -0.000040370 19 6 0.001097368 0.000412370 0.001036241 20 1 0.000163942 0.000007171 0.000112146 21 1 0.000098518 0.000055190 0.000112383 22 1 0.000044494 0.000094790 0.000093869 ------------------------------------------------------------------- Cartesian Forces: Max 0.002183392 RMS 0.000500520 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.004073860 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 12.22512 # 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 -1.625185 2.000796 -0.083663 2 6 0 -2.306258 1.080026 -0.776604 3 6 0 0.658343 1.165780 -0.046644 4 6 0 -0.412939 1.572591 0.643837 5 1 0 -1.915341 3.049929 -0.023442 6 1 0 -3.213695 1.277278 -1.345395 7 1 0 0.750776 1.318931 -1.131605 8 1 0 -0.497309 1.498110 1.733521 9 6 0 -1.831351 -0.334076 -0.795352 10 8 0 -1.242529 -0.937422 -1.658307 11 8 0 -2.144349 -0.893909 0.423243 12 6 0 -1.609368 -2.213328 0.714692 13 1 0 -0.592993 -2.079401 1.103763 14 1 0 -2.291527 -2.590697 1.483551 15 1 0 -1.611580 -2.844025 -0.180344 16 6 0 1.722521 0.324876 0.529886 17 8 0 1.737172 -0.301670 1.565171 18 8 0 2.733345 0.235451 -0.402191 19 6 0 3.744310 -0.782988 -0.187391 20 1 0 3.338928 -1.737550 -0.537990 21 1 0 4.574904 -0.440334 -0.813531 22 1 0 4.024182 -0.838714 0.870241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338598 0.000000 3 C 2.431691 3.054350 0.000000 4 C 1.477212 2.417629 1.337873 0.000000 5 H 1.090182 2.144898 3.189734 2.210203 0.000000 6 H 2.153790 1.088978 4.085568 3.447969 2.564288 7 H 2.684830 3.086836 1.099609 2.137936 3.366386 8 H 2.197033 3.122150 2.148246 1.095480 2.739685 9 C 2.449618 1.491834 3.001451 2.778225 3.471942 10 O 3.355452 2.445202 3.261017 3.505461 4.361700 11 O 2.984259 2.315657 3.509728 3.021599 3.975655 12 C 4.289110 3.681820 4.140111 3.971101 5.323564 13 H 4.373032 4.056234 3.663397 3.685241 5.415646 14 H 4.897139 4.310768 5.015411 4.644047 5.850572 15 H 4.845804 4.029426 4.609659 4.650001 5.903861 16 C 3.793717 4.302119 1.473764 2.475877 4.578878 17 O 4.396072 4.872609 2.432124 2.997446 5.205550 18 O 4.713246 5.123581 2.301643 3.575084 5.447477 19 C 6.049106 6.358251 3.652492 4.849991 6.837380 20 H 6.230896 6.313778 3.981995 5.141036 7.126854 21 H 6.703203 7.047216 4.301996 5.572645 7.411441 22 H 6.394380 6.816754 4.023375 5.055066 7.155287 6 7 8 9 10 6 H 0.000000 7 H 3.970450 0.000000 8 H 4.111842 3.130299 0.000000 9 C 2.193144 3.084295 3.395846 0.000000 10 O 2.981326 3.056438 4.241659 1.206412 0.000000 11 O 2.997605 3.961813 3.186114 1.377083 2.268926 12 C 4.359146 4.632056 4.006178 2.420971 2.719124 13 H 4.912611 4.283835 3.633778 2.861177 3.058602 14 H 4.880016 5.601771 4.472141 3.239985 3.702025 15 H 4.572663 4.880146 4.874281 2.593527 2.440432 16 C 5.365629 2.166330 2.784396 3.849738 3.895268 17 O 5.956135 3.297259 2.874101 4.278724 4.435494 18 O 6.110836 2.374142 4.073414 4.616859 4.331401 19 C 7.348435 3.777677 5.185041 5.626645 5.201539 20 H 7.257958 4.048825 5.508718 5.363558 4.783833 21 H 7.993457 4.221391 5.997699 6.407163 5.899430 22 H 7.859601 4.402045 5.162353 6.108693 5.843077 11 12 13 14 15 11 O 0.000000 12 C 1.453277 0.000000 13 H 2.067657 1.096508 0.000000 14 H 2.006241 1.094939 1.814023 0.000000 15 H 2.109766 1.094930 1.808617 1.815227 0.000000 16 C 4.055797 4.192627 3.386959 5.051992 4.654308 17 O 4.089126 3.946781 2.966967 4.634298 4.552420 18 O 5.074317 5.109120 4.323305 6.065680 5.330174 19 C 5.921273 5.614400 4.707437 6.518526 5.738769 20 H 5.630455 5.126520 4.274601 6.042889 5.085245 21 H 6.847168 6.612428 5.750628 7.553047 6.667176 22 H 6.184952 5.800918 4.786663 6.582839 6.073451 16 17 18 19 20 16 C 0.000000 17 O 1.210202 0.000000 18 O 1.377872 2.269664 0.000000 19 C 2.414431 2.707719 1.451002 0.000000 20 H 2.829617 3.008431 2.068310 1.094735 0.000000 21 H 3.244443 3.705425 2.004302 1.095149 1.812824 22 H 2.601428 2.449849 2.106935 1.095454 1.805711 21 22 21 H 0.000000 22 H 1.815789 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3793201 0.5980111 0.5220405 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.0635306075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000260 0.000013 0.000145 Rot= 1.000000 -0.000023 0.000047 -0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216744121764 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.49D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.12D-03 Max=2.24D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.23D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.17D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.85D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.39D-06 Max=3.78D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.78D-07 Max=6.05D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.64D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.18D-08 Max=2.20D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.42D-09 Max=2.43D-08 NDo= 69 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 0.000167457 -0.000090088 0.000162546 2 6 -0.000536407 0.000195649 0.000530744 3 6 0.000073207 -0.000830646 -0.000540086 4 6 0.000427507 -0.000221686 -0.000367122 5 1 0.000039356 -0.000001580 0.000029763 6 1 -0.000064438 0.000045263 0.000098030 7 1 -0.000031094 -0.000150014 -0.000045559 8 1 0.000083492 0.000039273 -0.000030497 9 6 -0.000942996 0.000072251 -0.000062567 10 8 -0.002151280 0.000273832 -0.000767694 11 8 -0.000493635 -0.000284269 -0.000062323 12 6 -0.000177989 -0.000265584 -0.000630434 13 1 -0.000019242 -0.000019333 -0.000044329 14 1 -0.000008530 -0.000062272 -0.000072168 15 1 -0.000001481 0.000012921 -0.000074334 16 6 0.000471396 -0.000032806 -0.000047208 17 8 0.001163204 0.001279693 0.000649513 18 8 0.000618806 -0.000554139 -0.000048532 19 6 0.001079771 0.000430215 0.001011234 20 1 0.000162987 0.000009161 0.000111746 21 1 0.000095392 0.000057342 0.000108573 22 1 0.000044516 0.000096816 0.000090703 ------------------------------------------------------------------- Cartesian Forces: Max 0.002151280 RMS 0.000490831 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.004255573 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 12.40231 # 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 -1.623956 2.000236 -0.082492 2 6 0 -2.309942 1.081338 -0.772965 3 6 0 0.658843 1.159974 -0.050378 4 6 0 -0.409985 1.571086 0.641340 5 1 0 -1.912108 3.049958 -0.020968 6 1 0 -3.219427 1.281086 -1.337671 7 1 0 0.748203 1.306595 -1.136423 8 1 0 -0.490516 1.501445 1.731734 9 6 0 -1.837901 -0.333527 -0.795721 10 8 0 -1.253722 -0.936095 -1.662393 11 8 0 -2.146859 -0.895344 0.422968 12 6 0 -1.610725 -2.215224 0.710278 13 1 0 -0.594688 -2.081237 1.100081 14 1 0 -2.292598 -2.595941 1.477733 15 1 0 -1.611898 -2.843145 -0.186750 16 6 0 1.725793 0.324731 0.529420 17 8 0 1.743263 -0.295075 1.568736 18 8 0 2.736474 0.232607 -0.402507 19 6 0 3.751880 -0.779920 -0.180383 20 1 0 3.352296 -1.737618 -0.529039 21 1 0 4.583068 -0.435482 -0.804736 22 1 0 4.028308 -0.830614 0.878444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338545 0.000000 3 C 2.432744 3.056468 0.000000 4 C 1.477101 2.418666 1.337864 0.000000 5 H 1.090290 2.144583 3.191032 2.209544 0.000000 6 H 2.153643 1.089016 4.088125 3.448702 2.563532 7 H 2.686828 3.087894 1.099535 2.138176 3.370579 8 H 2.196565 3.124151 2.147917 1.095580 2.736929 9 C 2.449678 1.491705 3.003300 2.780583 3.471847 10 O 3.354878 2.444733 3.263435 3.507854 4.360776 11 O 2.985516 2.316058 3.510036 3.024516 3.977134 12 C 4.289379 3.681880 4.137814 3.972742 5.324255 13 H 4.372219 4.056141 3.660648 3.685651 5.414933 14 H 4.899615 4.311417 5.015279 4.648430 5.853806 15 H 4.844518 4.028955 4.604327 4.649276 5.903073 16 C 3.795072 4.307646 1.473832 2.475374 4.578658 17 O 4.396951 4.879196 2.432009 2.996515 5.203666 18 O 4.715959 5.130681 2.302294 3.575101 5.449069 19 C 6.052971 6.368761 3.653351 4.850112 6.839162 20 H 6.239715 6.329845 3.984952 5.145102 7.133930 21 H 6.706825 7.057998 4.302799 5.572076 7.412819 22 H 6.394153 6.823204 4.022244 5.052012 7.152364 6 7 8 9 10 6 H 0.000000 7 H 3.972812 0.000000 8 H 4.112999 3.130290 0.000000 9 C 2.193012 3.081235 3.401558 0.000000 10 O 2.980828 3.051886 4.247845 1.206430 0.000000 11 O 2.997849 3.957476 3.193891 1.377060 2.268939 12 C 4.359611 4.623641 4.013959 2.420832 2.719043 13 H 4.912953 4.275828 3.639429 2.862540 3.062179 14 H 4.880251 5.595539 4.483368 3.239422 3.700641 15 H 4.573626 4.867473 4.879912 2.592316 2.437756 16 C 5.371764 2.166742 2.782488 3.858655 3.907844 17 O 5.963202 3.297481 2.871205 4.291489 4.453429 18 O 6.119362 2.375985 4.071658 4.626016 4.344518 19 C 7.361126 3.780163 5.182542 5.641237 5.222719 20 H 7.276949 4.051845 5.510882 5.383375 4.810647 21 H 8.006844 4.225049 5.993881 6.421785 5.920668 22 H 7.867662 4.403004 5.156197 6.120648 5.862322 11 12 13 14 15 11 O 0.000000 12 C 1.453297 0.000000 13 H 2.067380 1.096463 0.000000 14 H 2.006439 1.094934 1.813957 0.000000 15 H 2.109945 1.094964 1.808633 1.815204 0.000000 16 C 4.061693 4.197195 3.391013 5.057380 4.657094 17 O 4.099532 3.958935 2.979267 4.646552 4.564154 18 O 5.079431 5.111586 4.325307 6.068570 5.330585 19 C 5.930639 5.622358 4.714410 6.525564 5.746916 20 H 5.644151 5.137664 4.283782 6.052163 5.097310 21 H 6.856431 6.620108 5.757256 7.559896 6.675054 22 H 6.192280 5.808969 4.794295 6.590097 6.082502 16 17 18 19 20 16 C 0.000000 17 O 1.210225 0.000000 18 O 1.377843 2.269519 0.000000 19 C 2.414353 2.707219 1.451068 0.000000 20 H 2.831807 3.011740 2.068098 1.094721 0.000000 21 H 3.243750 3.703724 2.004505 1.095138 1.812834 22 H 2.599656 2.446371 2.107157 1.095490 1.805729 21 22 21 H 0.000000 22 H 1.815760 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3805096 0.5959711 0.5206021 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.9018804584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000252 0.000015 0.000141 Rot= 1.000000 -0.000024 0.000048 -0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216941304814 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.40D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.12D-03 Max=2.28D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.24D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.18D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.86D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.39D-06 Max=3.77D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.76D-07 Max=6.02D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.64D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.17D-08 Max=2.19D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.42D-09 Max=2.42D-08 NDo= 69 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 0.000170570 -0.000087613 0.000160469 2 6 -0.000503650 0.000190571 0.000513805 3 6 0.000064731 -0.000824954 -0.000517289 4 6 0.000420977 -0.000211096 -0.000350927 5 1 0.000038551 -0.000001664 0.000029014 6 1 -0.000060529 0.000044199 0.000094561 7 1 -0.000031824 -0.000149270 -0.000042643 8 1 0.000082556 0.000040669 -0.000030006 9 6 -0.000910049 0.000068976 -0.000061544 10 8 -0.002119235 0.000251165 -0.000751422 11 8 -0.000454413 -0.000263682 -0.000053695 12 6 -0.000212660 -0.000274602 -0.000627453 13 1 -0.000021595 -0.000024359 -0.000043915 14 1 -0.000013258 -0.000060490 -0.000072159 15 1 -0.000006763 0.000012513 -0.000074100 16 6 0.000458393 -0.000036581 -0.000042276 17 8 0.001148305 0.001265492 0.000635752 18 8 0.000589507 -0.000554604 -0.000054996 19 6 0.001061763 0.000446421 0.000985481 20 1 0.000161777 0.000011108 0.000111222 21 1 0.000092262 0.000059217 0.000104634 22 1 0.000044584 0.000098583 0.000087486 ------------------------------------------------------------------- Cartesian Forces: Max 0.002119235 RMS 0.000481571 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.004436669 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 12.57950 # 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 -1.622683 1.999681 -0.081319 2 6 0 -2.313465 1.082642 -0.769377 3 6 0 0.659297 1.154102 -0.054019 4 6 0 -0.407027 1.569628 0.638909 5 1 0 -1.908878 3.049973 -0.018515 6 1 0 -3.224922 1.284876 -1.330082 7 1 0 0.745527 1.294096 -1.141120 8 1 0 -0.483683 1.504954 1.729985 9 6 0 -1.844344 -0.332990 -0.796087 10 8 0 -1.264948 -0.934863 -1.666470 11 8 0 -2.149215 -0.896700 0.422730 12 6 0 -1.612348 -2.217217 0.705807 13 1 0 -0.596613 -2.083516 1.096366 14 1 0 -2.294062 -2.601126 1.471804 15 1 0 -1.612662 -2.842285 -0.193253 16 6 0 1.729036 0.324559 0.528979 17 8 0 1.749390 -0.288434 1.572301 18 8 0 2.739506 0.229712 -0.402862 19 6 0 3.759462 -0.776685 -0.173431 20 1 0 3.365790 -1.737573 -0.519986 21 1 0 4.591118 -0.430389 -0.796113 22 1 0 4.032528 -0.822224 0.886539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338493 0.000000 3 C 2.433759 3.058457 0.000000 4 C 1.476988 2.419696 1.337856 0.000000 5 H 1.090397 2.144266 3.192352 2.208888 0.000000 6 H 2.153491 1.089056 4.090550 3.449426 2.562762 7 H 2.688764 3.088744 1.099464 2.138411 3.374791 8 H 2.196110 3.126222 2.147597 1.095676 2.734139 9 C 2.449771 1.491577 3.005050 2.782993 3.471775 10 O 3.354434 2.444277 3.265960 3.510452 4.359968 11 O 2.986691 2.316439 3.510103 3.027330 3.978528 12 C 4.289743 3.681956 4.135637 3.974602 5.325022 13 H 4.371757 4.056247 3.658260 3.686553 5.414583 14 H 4.902077 4.312008 5.015197 4.652934 5.856990 15 H 4.843270 4.028411 4.599163 4.648766 5.902287 16 C 3.796382 4.313031 1.473896 2.474883 4.578433 17 O 4.397819 4.885703 2.431899 2.995622 5.201787 18 O 4.718567 5.137542 2.302923 3.575098 5.450603 19 C 6.056747 6.379083 3.654206 4.850228 6.840862 20 H 6.248549 6.345845 3.987984 5.149249 7.141022 21 H 6.710253 7.068469 4.303549 5.571428 7.414009 22 H 6.393850 6.829510 4.021095 5.048953 7.149360 6 7 8 9 10 6 H 0.000000 7 H 3.974954 0.000000 8 H 4.114224 3.130282 0.000000 9 C 2.192861 3.077969 3.407415 0.000000 10 O 2.980252 3.047337 4.254291 1.206449 0.000000 11 O 2.998128 3.952815 3.201696 1.377037 2.268952 12 C 4.360034 4.615196 4.022111 2.420706 2.718974 13 H 4.913423 4.268014 3.645730 2.864010 3.065834 14 H 4.880376 5.589206 4.494888 3.238829 3.699226 15 H 4.574410 4.854808 4.885891 2.591071 2.435064 16 C 5.377734 2.167146 2.780625 3.867456 3.920470 17 O 5.970169 3.297695 2.868401 4.304204 4.471436 18 O 6.127602 2.377791 4.069917 4.634969 4.357590 19 C 7.373568 3.782640 5.180073 5.655724 5.243938 20 H 7.295817 4.054948 5.513148 5.403201 4.837613 21 H 8.019835 4.228646 5.990020 6.436199 5.941845 22 H 7.875523 4.403929 5.150080 6.132553 5.881649 11 12 13 14 15 11 O 0.000000 12 C 1.453315 0.000000 13 H 2.067098 1.096417 0.000000 14 H 2.006640 1.094930 1.813893 0.000000 15 H 2.110125 1.094997 1.808647 1.815179 0.000000 16 C 4.067382 4.201992 3.395497 5.062990 4.660201 17 O 4.109820 3.971435 2.992083 4.659200 4.576323 18 O 5.084290 5.114219 4.327632 6.071640 5.331273 19 C 5.939889 5.630678 4.721820 6.533034 5.755590 20 H 5.657832 5.149222 4.293356 6.061920 5.110003 21 H 6.865502 6.628085 5.764274 7.567116 6.683381 22 H 6.199566 5.817499 4.802482 6.597937 6.092190 16 17 18 19 20 16 C 0.000000 17 O 1.210246 0.000000 18 O 1.377814 2.269377 0.000000 19 C 2.414281 2.706725 1.451132 0.000000 20 H 2.834022 3.015032 2.067888 1.094707 0.000000 21 H 3.243043 3.702020 2.004707 1.095128 1.812845 22 H 2.597891 2.442933 2.107375 1.095525 1.805746 21 22 21 H 0.000000 22 H 1.815730 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3816665 0.5939467 0.5191731 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.7405141536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000244 0.000017 0.000137 Rot= 1.000000 -0.000024 0.000048 -0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217134923744 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.40D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=2.31D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.24D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.18D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.86D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.38D-06 Max=3.76D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.73D-07 Max=5.99D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.63D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.17D-08 Max=2.18D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.42D-09 Max=2.40D-08 NDo= 69 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 0.000173630 -0.000085436 0.000157904 2 6 -0.000472726 0.000185591 0.000497078 3 6 0.000057168 -0.000818989 -0.000494687 4 6 0.000414544 -0.000201507 -0.000335558 5 1 0.000037832 -0.000001743 0.000028221 6 1 -0.000056831 0.000043184 0.000091182 7 1 -0.000032401 -0.000148424 -0.000039748 8 1 0.000081571 0.000041852 -0.000029579 9 6 -0.000878919 0.000065751 -0.000060714 10 8 -0.002087240 0.000230118 -0.000734969 11 8 -0.000418882 -0.000244969 -0.000046408 12 6 -0.000245028 -0.000282633 -0.000624017 13 1 -0.000023807 -0.000028956 -0.000043622 14 1 -0.000017613 -0.000058707 -0.000071991 15 1 -0.000011748 0.000012067 -0.000073740 16 6 0.000446360 -0.000039851 -0.000036818 17 8 0.001134276 0.001251875 0.000622860 18 8 0.000562245 -0.000554187 -0.000059942 19 6 0.001043408 0.000461031 0.000959136 20 1 0.000160336 0.000013001 0.000110584 21 1 0.000089139 0.000060827 0.000100595 22 1 0.000044685 0.000100106 0.000084234 ------------------------------------------------------------------- Cartesian Forces: Max 0.002087240 RMS 0.000472690 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.004616012 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 12.75668 # 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 -1.621368 1.999127 -0.080147 2 6 0 -2.316833 1.083937 -0.765844 3 6 0 0.659710 1.148168 -0.057565 4 6 0 -0.404065 1.568210 0.636544 5 1 0 -1.905647 3.049975 -0.016087 6 1 0 -3.230188 1.288648 -1.322630 7 1 0 0.742761 1.281446 -1.145687 8 1 0 -0.476818 1.508625 1.728270 9 6 0 -1.850685 -0.332464 -0.796451 10 8 0 -1.276200 -0.933721 -1.670534 11 8 0 -2.151430 -0.897983 0.422525 12 6 0 -1.614228 -2.219300 0.701282 13 1 0 -0.598757 -2.086218 1.092610 14 1 0 -2.295902 -2.606245 1.465779 15 1 0 -1.613864 -2.841451 -0.199841 16 6 0 1.732253 0.324363 0.528568 17 8 0 1.755553 -0.281747 1.575865 18 8 0 2.742447 0.226772 -0.403248 19 6 0 3.767050 -0.773291 -0.166546 20 1 0 3.379388 -1.737414 -0.510840 21 1 0 4.599046 -0.425072 -0.787682 22 1 0 4.036846 -0.813559 0.894511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338441 0.000000 3 C 2.434740 3.060326 0.000000 4 C 1.476875 2.420721 1.337849 0.000000 5 H 1.090505 2.143949 3.193689 2.208235 0.000000 6 H 2.153334 1.089098 4.092851 3.450143 2.561979 7 H 2.690640 3.089402 1.099395 2.138642 3.379017 8 H 2.195668 3.128357 2.147285 1.095770 2.731318 9 C 2.449897 1.491450 3.006711 2.785453 3.471727 10 O 3.354112 2.443834 3.268590 3.513244 4.359270 11 O 2.987790 2.316805 3.509947 3.030049 3.979845 12 C 4.290199 3.682049 4.133580 3.976672 5.325862 13 H 4.371628 4.056540 3.656213 3.687919 5.414578 14 H 4.904522 4.312542 5.015161 4.657549 5.860124 15 H 4.842063 4.027802 4.594174 4.648469 5.901509 16 C 3.797649 4.318281 1.473958 2.474403 4.578201 17 O 4.398677 4.892139 2.431794 2.994766 5.199911 18 O 4.721071 5.144173 2.303532 3.575075 5.452077 19 C 6.060430 6.389216 3.655057 4.850338 6.842477 20 H 6.257379 6.361759 3.991076 5.153461 7.148109 21 H 6.713486 7.078627 4.304244 5.570701 7.415008 22 H 6.393477 6.835679 4.019934 5.045896 7.146280 6 7 8 9 10 6 H 0.000000 7 H 3.976893 0.000000 8 H 4.115511 3.130274 0.000000 9 C 2.192692 3.074513 3.413406 0.000000 10 O 2.979602 3.042800 4.260978 1.206467 0.000000 11 O 2.998440 3.947853 3.209526 1.377012 2.268965 12 C 4.360419 4.606725 4.030612 2.420592 2.718913 13 H 4.914014 4.260376 3.652647 2.865576 3.069551 14 H 4.880401 5.582774 4.506676 3.238206 3.697781 15 H 4.575027 4.842167 4.892202 2.589795 2.432363 16 C 5.383549 2.167540 2.778805 3.876150 3.933143 17 O 5.977042 3.297903 2.865684 4.316875 4.489511 18 O 6.135569 2.379558 4.068192 4.643728 4.370616 19 C 7.385760 3.785100 5.177633 5.670101 5.265177 20 H 7.314543 4.058121 5.515497 5.423017 4.864700 21 H 8.032428 4.232175 5.986117 6.450401 5.962941 22 H 7.883195 4.404821 5.144012 6.144414 5.901047 11 12 13 14 15 11 O 0.000000 12 C 1.453331 0.000000 13 H 2.066811 1.096370 0.000000 14 H 2.006841 1.094925 1.813831 0.000000 15 H 2.110304 1.095031 1.808658 1.815154 0.000000 16 C 4.072882 4.207016 3.400390 5.068812 4.663631 17 O 4.120007 3.984273 3.005400 4.672226 4.588920 18 O 5.088910 5.117018 4.330261 6.074883 5.332242 19 C 5.949030 5.639346 4.729643 6.540917 5.764775 20 H 5.671487 5.161168 4.303296 6.072133 5.123298 21 H 6.874385 6.636342 5.771660 7.574688 6.692136 22 H 6.206823 5.826498 4.811208 6.606343 6.102497 16 17 18 19 20 16 C 0.000000 17 O 1.210266 0.000000 18 O 1.377787 2.269238 0.000000 19 C 2.414214 2.706239 1.451195 0.000000 20 H 2.836256 3.018301 2.067679 1.094693 0.000000 21 H 3.242325 3.700317 2.004907 1.095118 1.812856 22 H 2.596138 2.439542 2.107590 1.095561 1.805760 21 22 21 H 0.000000 22 H 1.815699 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3827917 0.5919375 0.5177530 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.5794169414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000236 0.000020 0.000132 Rot= 1.000000 -0.000025 0.000048 -0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217325106611 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.40D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=2.34D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.25D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.18D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.87D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.38D-06 Max=3.75D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.71D-07 Max=5.96D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.63D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.16D-08 Max=2.17D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.38D-08 NDo= 69 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 0.000176610 -0.000083555 0.000154941 2 6 -0.000443528 0.000180700 0.000480597 3 6 0.000050488 -0.000812694 -0.000472310 4 6 0.000408197 -0.000192863 -0.000320942 5 1 0.000037186 -0.000001823 0.000027395 6 1 -0.000053330 0.000042214 0.000087893 7 1 -0.000032830 -0.000147466 -0.000036881 8 1 0.000080538 0.000042832 -0.000029210 9 6 -0.000849479 0.000062565 -0.000060062 10 8 -0.002055275 0.000210589 -0.000718401 11 8 -0.000386800 -0.000228032 -0.000040377 12 6 -0.000275207 -0.000289706 -0.000620136 13 1 -0.000025884 -0.000033143 -0.000043435 14 1 -0.000021614 -0.000056923 -0.000071671 15 1 -0.000016446 0.000011588 -0.000073261 16 6 0.000435225 -0.000042620 -0.000030934 17 8 0.001120991 0.001238804 0.000610707 18 8 0.000536869 -0.000552966 -0.000063534 19 6 0.001024763 0.000474087 0.000932340 20 1 0.000158683 0.000014834 0.000109838 21 1 0.000086035 0.000062178 0.000096483 22 1 0.000044808 0.000101401 0.000080962 ------------------------------------------------------------------- Cartesian Forces: Max 0.002055275 RMS 0.000464143 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.004796435 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 12.93387 # 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 -1.620009 1.998574 -0.078979 2 6 0 -2.320050 1.085222 -0.762367 3 6 0 0.660087 1.142175 -0.061009 4 6 0 -0.401101 1.566830 0.634242 5 1 0 -1.902411 3.049964 -0.013691 6 1 0 -3.235229 1.292402 -1.315319 7 1 0 0.739914 1.268656 -1.150116 8 1 0 -0.469927 1.512444 1.726585 9 6 0 -1.856927 -0.331951 -0.796814 10 8 0 -1.287474 -0.932665 -1.674581 11 8 0 -2.153515 -0.899199 0.422347 12 6 0 -1.616357 -2.221471 0.696708 13 1 0 -0.601113 -2.089321 1.088806 14 1 0 -2.298101 -2.611296 1.459671 15 1 0 -1.615493 -2.840646 -0.206503 16 6 0 1.735447 0.324145 0.528192 17 8 0 1.761755 -0.275013 1.579432 18 8 0 2.745302 0.223791 -0.403660 19 6 0 3.774636 -0.769744 -0.159737 20 1 0 3.393069 -1.737138 -0.501611 21 1 0 4.606842 -0.419548 -0.779461 22 1 0 4.041262 -0.804634 0.902348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338390 0.000000 3 C 2.435689 3.062084 0.000000 4 C 1.476762 2.421741 1.337844 0.000000 5 H 1.090612 2.143630 3.195042 2.207586 0.000000 6 H 2.153172 1.089143 4.095039 3.450852 2.561183 7 H 2.692462 3.089883 1.099329 2.138868 3.383253 8 H 2.195239 3.130552 2.146981 1.095860 2.728468 9 C 2.450053 1.491324 3.008291 2.787960 3.471699 10 O 3.353906 2.443402 3.271325 3.516219 4.358673 11 O 2.988819 2.317154 3.509586 3.032681 3.981089 12 C 4.290743 3.682159 4.131639 3.978941 5.326774 13 H 4.371814 4.057007 3.654486 3.689725 5.414899 14 H 4.906949 4.313024 5.015166 4.662261 5.863210 15 H 4.840902 4.027136 4.589368 4.648381 5.900745 16 C 3.798875 4.323405 1.474018 2.473933 4.577961 17 O 4.399529 4.898509 2.431695 2.993946 5.198040 18 O 4.723474 5.150584 2.304118 3.575031 5.453491 19 C 6.064017 6.399161 3.655899 4.850439 6.844002 20 H 6.266187 6.377572 3.994216 5.157721 7.155174 21 H 6.716522 7.088473 4.304884 5.569896 7.415814 22 H 6.393040 6.841719 4.018764 5.042847 7.143129 6 7 8 9 10 6 H 0.000000 7 H 3.978645 0.000000 8 H 4.116854 3.130266 0.000000 9 C 2.192506 3.070887 3.419519 0.000000 10 O 2.978883 3.038285 4.267888 1.206486 0.000000 11 O 2.998783 3.942609 3.217379 1.376986 2.268977 12 C 4.360768 4.598234 4.039439 2.420489 2.718859 13 H 4.914716 4.252897 3.660148 2.867226 3.073313 14 H 4.880332 5.576249 4.518705 3.237557 3.696310 15 H 4.575490 4.829566 4.898831 2.588496 2.429659 16 C 5.389218 2.167926 2.777027 3.884746 3.945862 17 O 5.983830 3.298107 2.863052 4.329509 4.507649 18 O 6.143273 2.381286 4.066482 4.652304 4.383596 19 C 7.397704 3.787541 5.175221 5.684368 5.286422 20 H 7.333114 4.061353 5.517915 5.442808 4.891883 21 H 8.044625 4.235629 5.982178 6.464387 5.983936 22 H 7.890686 4.405683 5.138000 6.156234 5.920505 11 12 13 14 15 11 O 0.000000 12 C 1.453346 0.000000 13 H 2.066522 1.096324 0.000000 14 H 2.007043 1.094921 1.813772 0.000000 15 H 2.110484 1.095066 1.808669 1.815129 0.000000 16 C 4.078210 4.212261 3.405674 5.074838 4.667384 17 O 4.130108 3.997442 3.019200 4.685615 4.601939 18 O 5.093310 5.119979 4.333178 6.078293 5.333496 19 C 5.958067 5.648347 4.737861 6.549194 5.774454 20 H 5.685106 5.173480 4.313577 6.082779 5.137169 21 H 6.883084 6.644864 5.779391 7.582593 6.701302 22 H 6.214065 5.835955 4.820459 6.615297 6.113409 16 17 18 19 20 16 C 0.000000 17 O 1.210285 0.000000 18 O 1.377762 2.269102 0.000000 19 C 2.414153 2.705764 1.451254 0.000000 20 H 2.838502 3.021545 2.067472 1.094679 0.000000 21 H 3.241597 3.698620 2.005104 1.095108 1.812868 22 H 2.594402 2.436205 2.107802 1.095596 1.805773 21 22 21 H 0.000000 22 H 1.815669 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3838867 0.5899428 0.5163416 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.4185708204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000228 0.000022 0.000127 Rot= 1.000000 -0.000025 0.000048 -0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217511964733 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.41D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=2.37D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.25D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.18D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.87D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.37D-06 Max=3.75D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.68D-07 Max=5.94D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.62D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.15D-08 Max=2.16D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.37D-08 NDo= 69 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 0.000179484 -0.000081964 0.000151654 2 6 -0.000415953 0.000175875 0.000464391 3 6 0.000044647 -0.000806011 -0.000450193 4 6 0.000401928 -0.000185106 -0.000307022 5 1 0.000036604 -0.000001906 0.000026546 6 1 -0.000050016 0.000041284 0.000084696 7 1 -0.000033116 -0.000146389 -0.000034048 8 1 0.000079459 0.000043612 -0.000028878 9 6 -0.000821608 0.000059415 -0.000059586 10 8 -0.002023323 0.000192486 -0.000701770 11 8 -0.000357920 -0.000212769 -0.000035510 12 6 -0.000303313 -0.000295845 -0.000615818 13 1 -0.000027833 -0.000036938 -0.000043341 14 1 -0.000025280 -0.000055137 -0.000071207 15 1 -0.000020872 0.000011082 -0.000072672 16 6 0.000424920 -0.000044903 -0.000024707 17 8 0.001108335 0.001226235 0.000599169 18 8 0.000513238 -0.000551020 -0.000065927 19 6 0.001005877 0.000485637 0.000905225 20 1 0.000156840 0.000016601 0.000108994 21 1 0.000082960 0.000063281 0.000092323 22 1 0.000044942 0.000102480 0.000077682 ------------------------------------------------------------------- Cartesian Forces: Max 0.002023323 RMS 0.000455887 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.004974125 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 13.11106 # 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 -1.618606 1.998019 -0.077819 2 6 0 -2.323120 1.086496 -0.758948 3 6 0 0.660431 1.136127 -0.064351 4 6 0 -0.398134 1.565482 0.632003 5 1 0 -1.899165 3.049939 -0.011330 6 1 0 -3.240052 1.296140 -1.308148 7 1 0 0.736997 1.255738 -1.154403 8 1 0 -0.463017 1.516396 1.724926 9 6 0 -1.863077 -0.331450 -0.797178 10 8 0 -1.298764 -0.931690 -1.678608 11 8 0 -2.155483 -0.900353 0.422191 12 6 0 -1.618729 -2.223723 0.692088 13 1 0 -0.603671 -2.092803 1.084948 14 1 0 -2.300644 -2.616273 1.453495 15 1 0 -1.617539 -2.839877 -0.213229 16 6 0 1.738621 0.323908 0.527853 17 8 0 1.767996 -0.268231 1.583002 18 8 0 2.748076 0.220772 -0.404093 19 6 0 3.782215 -0.766052 -0.153013 20 1 0 3.406813 -1.736746 -0.492306 21 1 0 4.614501 -0.413834 -0.771465 22 1 0 4.045777 -0.795463 0.910038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338339 0.000000 3 C 2.436606 3.063741 0.000000 4 C 1.476647 2.422755 1.337839 0.000000 5 H 1.090719 2.143310 3.196407 2.206940 0.000000 6 H 2.153005 1.089190 4.097121 3.451554 2.560375 7 H 2.694231 3.090201 1.099264 2.139091 3.387495 8 H 2.194821 3.132799 2.146684 1.095947 2.725594 9 C 2.450239 1.491198 3.009802 2.790513 3.471692 10 O 3.353807 2.442981 3.274163 3.519364 4.358172 11 O 2.989784 2.317490 3.509038 3.035233 3.982266 12 C 4.291371 3.682285 4.129814 3.981399 5.327753 13 H 4.372294 4.057635 3.653058 3.691945 5.415527 14 H 4.909357 4.313456 5.015209 4.667061 5.866247 15 H 4.839791 4.026420 4.584749 4.648500 5.900000 16 C 3.800061 4.328411 1.474076 2.473474 4.577713 17 O 4.400374 4.904819 2.431603 2.993162 5.196173 18 O 4.725778 5.156785 2.304682 3.574965 5.454842 19 C 6.067505 6.408917 3.656731 4.850528 6.845432 20 H 6.274958 6.393272 3.997394 5.162015 7.162198 21 H 6.719360 7.098009 4.305468 5.569015 7.416426 22 H 6.392545 6.847637 4.017591 5.039812 7.139914 6 7 8 9 10 6 H 0.000000 7 H 3.980224 0.000000 8 H 4.118249 3.130257 0.000000 9 C 2.192305 3.067108 3.425743 0.000000 10 O 2.978098 3.033802 4.275003 1.206505 0.000000 11 O 2.999157 3.937107 3.225250 1.376959 2.268988 12 C 4.361086 4.589730 4.048570 2.420396 2.718809 13 H 4.915522 4.245563 3.668198 2.868949 3.077106 14 H 4.880177 5.569637 4.530949 3.236883 3.694813 15 H 4.575809 4.817022 4.905760 2.587178 2.426958 16 C 5.394750 2.168304 2.775288 3.893254 3.958624 17 O 5.990538 3.298306 2.860499 4.342113 4.525847 18 O 6.150724 2.382973 4.064786 4.660708 4.396530 19 C 7.409400 3.789957 5.172835 5.698522 5.307657 20 H 7.351517 4.064634 5.520384 5.462558 4.919134 21 H 8.056429 4.239003 5.978206 6.478153 6.004814 22 H 7.898003 4.406514 5.132052 6.168018 5.940014 11 12 13 14 15 11 O 0.000000 12 C 1.453361 0.000000 13 H 2.066230 1.096277 0.000000 14 H 2.007247 1.094917 1.813716 0.000000 15 H 2.110662 1.095101 1.808677 1.815103 0.000000 16 C 4.083385 4.217725 3.411331 5.081057 4.671461 17 O 4.140138 4.010933 3.033467 4.699351 4.615371 18 O 5.097506 5.123101 4.336368 6.081861 5.335035 19 C 5.967006 5.657668 4.746453 6.557847 5.784611 20 H 5.698684 5.186137 4.324175 6.093831 5.151592 21 H 6.891604 6.653634 5.787446 7.590811 6.710860 22 H 6.221304 5.845858 4.830222 6.624783 6.124909 16 17 18 19 20 16 C 0.000000 17 O 1.210302 0.000000 18 O 1.377737 2.268970 0.000000 19 C 2.414098 2.705300 1.451312 0.000000 20 H 2.840754 3.024757 2.067267 1.094665 0.000000 21 H 3.240860 3.696932 2.005300 1.095098 1.812880 22 H 2.592686 2.432928 2.108009 1.095631 1.805785 21 22 21 H 0.000000 22 H 1.815638 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3849526 0.5879621 0.5149383 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.2579549750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000220 0.000024 0.000122 Rot= 1.000000 -0.000026 0.000048 -0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217695594460 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.41D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=2.39D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.26D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.19D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.88D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.37D-06 Max=3.74D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.65D-07 Max=5.91D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.62D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.15D-08 Max=2.15D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.35D-08 NDo= 69 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 0.000182231 -0.000080664 0.000148115 2 6 -0.000389910 0.000171120 0.000448482 3 6 0.000039623 -0.000798906 -0.000428355 4 6 0.000395714 -0.000178177 -0.000293736 5 1 0.000036077 -0.000001992 0.000025680 6 1 -0.000046878 0.000040390 0.000081591 7 1 -0.000033266 -0.000145187 -0.000031259 8 1 0.000078336 0.000044198 -0.000028580 9 6 -0.000795189 0.000056293 -0.000059262 10 8 -0.001991365 0.000175714 -0.000685130 11 8 -0.000332010 -0.000199074 -0.000031719 12 6 -0.000329448 -0.000301088 -0.000611074 13 1 -0.000029660 -0.000040363 -0.000043326 14 1 -0.000028632 -0.000053353 -0.000070609 15 1 -0.000025035 0.000010554 -0.000071982 16 6 0.000415364 -0.000046712 -0.000018207 17 8 0.001096199 0.001214133 0.000588127 18 8 0.000491225 -0.000548417 -0.000067268 19 6 0.000986799 0.000495732 0.000877909 20 1 0.000154823 0.000018295 0.000108059 21 1 0.000079921 0.000064144 0.000088138 22 1 0.000045081 0.000103360 0.000074407 ------------------------------------------------------------------- Cartesian Forces: Max 0.001991365 RMS 0.000447888 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.005148925 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 13.28825 # 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 -1.617160 1.997461 -0.076668 2 6 0 -2.326050 1.087759 -0.755589 3 6 0 0.660748 1.130030 -0.067585 4 6 0 -0.395166 1.564161 0.629825 5 1 0 -1.895907 3.049899 -0.009008 6 1 0 -3.244663 1.299862 -1.301118 7 1 0 0.734020 1.242703 -1.158539 8 1 0 -0.456092 1.520469 1.723290 9 6 0 -1.869137 -0.330962 -0.797544 10 8 0 -1.310066 -0.930793 -1.682612 11 8 0 -2.157345 -0.901452 0.422052 12 6 0 -1.621337 -2.226053 0.687426 13 1 0 -0.606423 -2.096644 1.081031 14 1 0 -2.303513 -2.621171 1.447262 15 1 0 -1.619993 -2.839145 -0.220009 16 6 0 1.741780 0.323655 0.527556 17 8 0 1.774278 -0.261400 1.586576 18 8 0 2.750775 0.217719 -0.404540 19 6 0 3.789782 -0.762223 -0.146379 20 1 0 3.420603 -1.736236 -0.482934 21 1 0 4.622017 -0.407946 -0.763707 22 1 0 4.050391 -0.786058 0.917574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338288 0.000000 3 C 2.437495 3.065305 0.000000 4 C 1.476533 2.423766 1.337836 0.000000 5 H 1.090827 2.142988 3.197782 2.206297 0.000000 6 H 2.152833 1.089239 4.099108 3.452250 2.559555 7 H 2.695951 3.090373 1.099202 2.139309 3.391739 8 H 2.194413 3.135095 2.146394 1.096032 2.722697 9 C 2.450451 1.491074 3.011254 2.793110 3.471704 10 O 3.353809 2.442570 3.277104 3.522670 4.357760 11 O 2.990689 2.317814 3.508320 3.037711 3.983382 12 C 4.292078 3.682426 4.128104 3.984035 5.328797 13 H 4.373049 4.058413 3.651913 3.694552 5.416443 14 H 4.911742 4.313841 5.015288 4.671938 5.869234 15 H 4.838731 4.025660 4.580324 4.648820 5.899279 16 C 3.801210 4.333308 1.474132 2.473026 4.577453 17 O 4.401214 4.911074 2.431517 2.992413 5.194309 18 O 4.727985 5.162786 2.305225 3.574880 5.456129 19 C 6.070893 6.418486 3.657552 4.850603 6.846766 20 H 6.283677 6.408846 4.000599 5.166328 7.169168 21 H 6.722003 7.107238 4.305996 5.568057 7.416845 22 H 6.391998 6.853442 4.016418 5.036796 7.136637 6 7 8 9 10 6 H 0.000000 7 H 3.981648 0.000000 8 H 4.119690 3.130249 0.000000 9 C 2.192088 3.063195 3.432068 0.000000 10 O 2.977252 3.029361 4.282303 1.206525 0.000000 11 O 2.999560 3.931369 3.233138 1.376930 2.268998 12 C 4.361373 4.581219 4.057984 2.420312 2.718762 13 H 4.916422 4.238361 3.676765 2.870735 3.080916 14 H 4.879945 5.562943 4.543384 3.236185 3.693295 15 H 4.575995 4.804551 4.912974 2.585847 2.424267 16 C 5.400153 2.168674 2.773587 3.901684 3.971429 17 O 5.997173 3.298502 2.858023 4.354691 4.544101 18 O 6.157935 2.384619 4.063104 4.668949 4.409419 19 C 7.420851 3.792345 5.170473 5.712561 5.328872 20 H 7.369742 4.067954 5.522890 5.482255 4.946433 21 H 8.067842 4.242293 5.974205 6.491698 6.025559 22 H 7.905155 4.407316 5.126171 6.179770 5.959565 11 12 13 14 15 11 O 0.000000 12 C 1.453374 0.000000 13 H 2.065937 1.096230 0.000000 14 H 2.007450 1.094913 1.813661 0.000000 15 H 2.110840 1.095136 1.808684 1.815077 0.000000 16 C 4.088422 4.223403 3.417345 5.087461 4.675862 17 O 4.150113 4.024740 3.048186 4.713418 4.629211 18 O 5.101513 5.126380 4.339814 6.085581 5.336862 19 C 5.975852 5.667295 4.755401 6.566858 5.795230 20 H 5.712212 5.199117 4.335069 6.105266 5.166542 21 H 6.899950 6.662639 5.795804 7.599323 6.720791 22 H 6.228551 5.856198 4.840483 6.634781 6.136980 16 17 18 19 20 16 C 0.000000 17 O 1.210317 0.000000 18 O 1.377714 2.268842 0.000000 19 C 2.414049 2.704850 1.451368 0.000000 20 H 2.843007 3.027936 2.067064 1.094652 0.000000 21 H 3.240117 3.695256 2.005493 1.095089 1.812893 22 H 2.590996 2.429716 2.108212 1.095665 1.805795 21 22 21 H 0.000000 22 H 1.815607 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3859909 0.5859949 0.5135427 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.0975466849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000212 0.000026 0.000117 Rot= 1.000000 -0.000026 0.000048 -0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217876078851 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.41D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=2.41D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.26D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.19D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.88D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.36D-06 Max=3.73D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.62D-07 Max=5.88D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.62D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.14D-08 Max=2.15D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.33D-08 NDo= 69 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 0.000184823 -0.000079643 0.000144386 2 6 -0.000365301 0.000166406 0.000432881 3 6 0.000035363 -0.000791322 -0.000406832 4 6 0.000389543 -0.000172035 -0.000281030 5 1 0.000035595 -0.000002085 0.000024810 6 1 -0.000043902 0.000039529 0.000078575 7 1 -0.000033286 -0.000143856 -0.000028518 8 1 0.000077170 0.000044597 -0.000028304 9 6 -0.000770110 0.000053212 -0.000059081 10 8 -0.001959387 0.000160186 -0.000668525 11 8 -0.000308845 -0.000186838 -0.000028910 12 6 -0.000353715 -0.000305472 -0.000605920 13 1 -0.000031371 -0.000043438 -0.000043377 14 1 -0.000031689 -0.000051570 -0.000069884 15 1 -0.000028948 0.000010009 -0.000071198 16 6 0.000406511 -0.000048056 -0.000011512 17 8 0.001084486 0.001202443 0.000577485 18 8 0.000470699 -0.000545226 -0.000067679 19 6 0.000967572 0.000504419 0.000850500 20 1 0.000152655 0.000019914 0.000107040 21 1 0.000076924 0.000064778 0.000083948 22 1 0.000045213 0.000104051 0.000071144 ------------------------------------------------------------------- Cartesian Forces: Max 0.001959387 RMS 0.000440111 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.005320497 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 13.46544 # 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 -1.615670 1.996899 -0.075529 2 6 0 -2.328843 1.089010 -0.752290 3 6 0 0.661041 1.123887 -0.070710 4 6 0 -0.392198 1.562864 0.627706 5 1 0 -1.892633 3.049844 -0.006727 6 1 0 -3.249069 1.303569 -1.294231 7 1 0 0.730994 1.229566 -1.162521 8 1 0 -0.449158 1.524646 1.721672 9 6 0 -1.875112 -0.330488 -0.797913 10 8 0 -1.321376 -0.929969 -1.686591 11 8 0 -2.159111 -0.902501 0.421925 12 6 0 -1.624173 -2.228455 0.682726 13 1 0 -0.609363 -2.100823 1.077048 14 1 0 -2.306694 -2.625988 1.440985 15 1 0 -1.622846 -2.838456 -0.226833 16 6 0 1.744927 0.323389 0.527304 17 8 0 1.780602 -0.254518 1.590155 18 8 0 2.753403 0.214635 -0.404998 19 6 0 3.797331 -0.758265 -0.139844 20 1 0 3.434422 -1.735609 -0.473502 21 1 0 4.629384 -0.401901 -0.756198 22 1 0 4.055105 -0.776433 0.924947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338238 0.000000 3 C 2.438358 3.066786 0.000000 4 C 1.476418 2.424772 1.337833 0.000000 5 H 1.090934 2.142665 3.199165 2.205656 0.000000 6 H 2.152657 1.089290 4.101006 3.452939 2.558723 7 H 2.697626 3.090412 1.099141 2.139523 3.395982 8 H 2.194016 3.137433 2.146110 1.096115 2.719781 9 C 2.450689 1.490949 3.012657 2.795748 3.471733 10 O 3.353906 2.442168 3.280149 3.526126 4.357430 11 O 2.991539 2.318126 3.507449 3.040124 3.984443 12 C 4.292859 3.682582 4.126508 3.986840 5.329903 13 H 4.374062 4.059326 3.651032 3.697523 5.417631 14 H 4.914103 4.314181 5.015400 4.676880 5.872170 15 H 4.837727 4.024864 4.576099 4.649339 5.898586 16 C 3.802322 4.338103 1.474187 2.472586 4.577181 17 O 4.402050 4.917281 2.431437 2.991696 5.192446 18 O 4.730097 5.168594 2.305746 3.574773 5.457352 19 C 6.074178 6.427870 3.658359 4.850662 6.848000 20 H 6.292331 6.424284 4.003823 5.170648 7.176069 21 H 6.724452 7.116162 4.306469 5.567026 7.417073 22 H 6.391402 6.859140 4.015248 5.033802 7.133302 6 7 8 9 10 6 H 0.000000 7 H 3.982930 0.000000 8 H 4.121171 3.130240 0.000000 9 C 2.191856 3.059166 3.438484 0.000000 10 O 2.976347 3.024973 4.289774 1.206545 0.000000 11 O 2.999990 3.925415 3.241038 1.376901 2.269007 12 C 4.361633 4.572708 4.067658 2.420235 2.718715 13 H 4.917408 4.231279 3.685815 2.872574 3.084731 14 H 4.879641 5.556176 4.555984 3.235467 3.691756 15 H 4.576059 4.792168 4.920455 2.584506 2.421591 16 C 5.405436 2.169037 2.771921 3.910043 3.984276 17 O 6.003741 3.298697 2.855617 4.367251 4.562408 18 O 6.164916 2.386224 4.061435 4.677038 4.422265 19 C 7.432060 3.794702 5.168133 5.726487 5.350053 20 H 7.387777 4.071306 5.525418 5.501886 4.973757 21 H 8.078870 4.245496 5.970178 6.505022 6.046159 22 H 7.912150 4.408091 5.120364 6.191493 5.979152 11 12 13 14 15 11 O 0.000000 12 C 1.453386 0.000000 13 H 2.065643 1.096184 0.000000 14 H 2.007654 1.094909 1.813610 0.000000 15 H 2.111016 1.095171 1.808689 1.815050 0.000000 16 C 4.093339 4.229291 3.423698 5.094043 4.680586 17 O 4.160046 4.038855 3.063341 4.727802 4.643451 18 O 5.105349 5.129815 4.343501 6.089448 5.338976 19 C 5.984612 5.677216 4.764687 6.576210 5.806297 20 H 5.725685 5.212403 4.346238 6.117062 5.181996 21 H 6.908129 6.671865 5.804447 7.608112 6.731078 22 H 6.235817 5.866962 4.851228 6.645273 6.149607 16 17 18 19 20 16 C 0.000000 17 O 1.210331 0.000000 18 O 1.377693 2.268717 0.000000 19 C 2.414006 2.704414 1.451422 0.000000 20 H 2.845256 3.031078 2.066865 1.094638 0.000000 21 H 3.239370 3.693597 2.005683 1.095080 1.812906 22 H 2.589334 2.426575 2.108410 1.095699 1.805803 21 22 21 H 0.000000 22 H 1.815576 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3870030 0.5840405 0.5121543 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.9373218474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000204 0.000027 0.000112 Rot= 1.000000 -0.000027 0.000048 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218053489197 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.42D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=2.42D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.27D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.19D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.89D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.36D-06 Max=3.73D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.59D-07 Max=5.85D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.61D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.13D-08 Max=2.14D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.31D-08 NDo= 69 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 0.000187239 -0.000078889 0.000140518 2 6 -0.000342052 0.000161755 0.000417609 3 6 0.000031845 -0.000783249 -0.000385647 4 6 0.000383399 -0.000166624 -0.000268842 5 1 0.000035151 -0.000002187 0.000023934 6 1 -0.000041081 0.000038698 0.000075648 7 1 -0.000033181 -0.000142392 -0.000025830 8 1 0.000075963 0.000044814 -0.000028045 9 6 -0.000746269 0.000050131 -0.000059036 10 8 -0.001927375 0.000145819 -0.000651988 11 8 -0.000288206 -0.000175944 -0.000026990 12 6 -0.000376204 -0.000309040 -0.000600371 13 1 -0.000032972 -0.000046185 -0.000043483 14 1 -0.000034466 -0.000049791 -0.000069043 15 1 -0.000032621 0.000009452 -0.000070326 16 6 0.000398290 -0.000048946 -0.000004710 17 8 0.001073106 0.001191119 0.000567162 18 8 0.000451547 -0.000541506 -0.000067272 19 6 0.000948230 0.000511752 0.000823093 20 1 0.000150349 0.000021455 0.000105946 21 1 0.000073975 0.000065193 0.000079772 22 1 0.000045334 0.000104565 0.000067901 ------------------------------------------------------------------- Cartesian Forces: Max 0.001927375 RMS 0.000432527 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.005488653 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 13.64263 # 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 -1.614138 1.996329 -0.074403 2 6 0 -2.331504 1.090249 -0.749053 3 6 0 0.661316 1.117704 -0.073724 4 6 0 -0.389229 1.561586 0.625645 5 1 0 -1.889341 3.049773 -0.004488 6 1 0 -3.253276 1.307262 -1.287485 7 1 0 0.727929 1.216338 -1.166343 8 1 0 -0.442221 1.528914 1.720071 9 6 0 -1.881006 -0.330029 -0.798285 10 8 0 -1.332690 -0.929215 -1.690544 11 8 0 -2.160793 -0.903505 0.421804 12 6 0 -1.627231 -2.230926 0.677990 13 1 0 -0.612483 -2.105321 1.072995 14 1 0 -2.310172 -2.630719 1.434676 15 1 0 -1.626088 -2.837812 -0.233692 16 6 0 1.748065 0.323114 0.527098 17 8 0 1.786969 -0.247583 1.593739 18 8 0 2.755965 0.211521 -0.405461 19 6 0 3.804858 -0.754184 -0.133412 20 1 0 3.448255 -1.734866 -0.464016 21 1 0 4.636601 -0.395716 -0.748949 22 1 0 4.059919 -0.766598 0.932149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338188 0.000000 3 C 2.439195 3.068190 0.000000 4 C 1.476303 2.425775 1.337832 0.000000 5 H 1.091041 2.142340 3.200553 2.205018 0.000000 6 H 2.152476 1.089342 4.102825 3.453623 2.557879 7 H 2.699258 3.090333 1.099082 2.139733 3.400220 8 H 2.193628 3.139808 2.145831 1.096195 2.716850 9 C 2.450952 1.490826 3.014020 2.798425 3.471779 10 O 3.354091 2.441775 3.283297 3.529722 4.357177 11 O 2.992339 2.318427 3.506441 3.042477 3.985452 12 C 4.293711 3.682751 4.125026 3.989804 5.331066 13 H 4.375313 4.060364 3.650399 3.700834 5.419071 14 H 4.916437 4.314479 5.015544 4.681877 5.875056 15 H 4.836779 4.024037 4.572079 4.650052 5.897923 16 C 3.803401 4.342803 1.474240 2.472155 4.576896 17 O 4.402882 4.923443 2.431365 2.991009 5.190583 18 O 4.732117 5.174220 2.306246 3.574647 5.458509 19 C 6.077361 6.437071 3.659151 4.850704 6.849133 20 H 6.300907 6.439576 4.007058 5.174963 7.182888 21 H 6.726710 7.124786 4.306886 5.565924 7.417112 22 H 6.390761 6.864736 4.014085 5.030835 7.129914 6 7 8 9 10 6 H 0.000000 7 H 3.984085 0.000000 8 H 4.122687 3.130230 0.000000 9 C 2.191612 3.055038 3.444980 0.000000 10 O 2.975388 3.020651 4.297398 1.206565 0.000000 11 O 3.000446 3.919267 3.248946 1.376871 2.269015 12 C 4.361867 4.564205 4.077570 2.420165 2.718668 13 H 4.918472 4.224305 3.695316 2.874456 3.088538 14 H 4.879272 5.549342 4.568724 3.234729 3.690201 15 H 4.576009 4.779891 4.928187 2.583162 2.418934 16 C 5.410607 2.169394 2.770288 3.918340 3.997163 17 O 6.010246 3.298891 2.853277 4.379796 4.580765 18 O 6.171676 2.387787 4.059779 4.684985 4.435067 19 C 7.443030 3.797025 5.165813 5.740298 5.371191 20 H 7.405617 4.074683 5.527957 5.521442 5.001088 21 H 8.089519 4.248607 5.966130 6.518125 6.066602 22 H 7.918995 4.408839 5.114632 6.203191 5.998766 11 12 13 14 15 11 O 0.000000 12 C 1.453398 0.000000 13 H 2.065350 1.096137 0.000000 14 H 2.007857 1.094905 1.813561 0.000000 15 H 2.111191 1.095206 1.808692 1.815024 0.000000 16 C 4.098152 4.235387 3.430377 5.100795 4.685633 17 O 4.169950 4.053270 3.078918 4.742488 4.658084 18 O 5.109027 5.133402 4.347417 6.093454 5.341378 19 C 5.993292 5.687418 4.774295 6.585885 5.817795 20 H 5.739099 5.225974 4.357664 6.129198 5.197932 21 H 6.916146 6.681298 5.813357 7.617159 6.741706 22 H 6.243112 5.878139 4.862444 6.656240 6.162774 16 17 18 19 20 16 C 0.000000 17 O 1.210344 0.000000 18 O 1.377673 2.268597 0.000000 19 C 2.413968 2.703992 1.451473 0.000000 20 H 2.847496 3.034178 2.066668 1.094624 0.000000 21 H 3.238619 3.691956 2.005870 1.095072 1.812920 22 H 2.587703 2.423506 2.108605 1.095733 1.805811 21 22 21 H 0.000000 22 H 1.815546 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3879906 0.5820983 0.5107728 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.7772550923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000197 0.000029 0.000106 Rot= 1.000000 -0.000027 0.000047 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218227886422 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.42D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=2.44D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.27D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.20D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.89D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.35D-06 Max=3.73D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.57D-07 Max=5.82D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.61D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.12D-08 Max=2.13D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.29D-08 NDo= 69 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 0.000189468 -0.000078394 0.000136567 2 6 -0.000320066 0.000157115 0.000402659 3 6 0.000029009 -0.000774641 -0.000364824 4 6 0.000377265 -0.000161900 -0.000257142 5 1 0.000034740 -0.000002296 0.000023067 6 1 -0.000038404 0.000037891 0.000072808 7 1 -0.000032959 -0.000140795 -0.000023207 8 1 0.000074714 0.000044858 -0.000027792 9 6 -0.000723572 0.000047112 -0.000059103 10 8 -0.001895321 0.000132530 -0.000635559 11 8 -0.000269887 -0.000166302 -0.000025876 12 6 -0.000397011 -0.000311826 -0.000594439 13 1 -0.000034466 -0.000048619 -0.000043634 14 1 -0.000036982 -0.000048022 -0.000068092 15 1 -0.000036067 0.000008886 -0.000069378 16 6 0.000390647 -0.000049414 0.000002182 17 8 0.001061977 0.001180123 0.000557055 18 8 0.000433666 -0.000537311 -0.000066163 19 6 0.000928813 0.000517777 0.000795774 20 1 0.000147921 0.000022915 0.000104784 21 1 0.000071079 0.000065400 0.000075628 22 1 0.000045435 0.000104914 0.000064686 ------------------------------------------------------------------- Cartesian Forces: Max 0.001895321 RMS 0.000425111 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.005653279 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 13.81982 # 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 -1.612563 1.995751 -0.073292 2 6 0 -2.334038 1.091474 -0.745879 3 6 0 0.661576 1.111485 -0.076625 4 6 0 -0.386261 1.560323 0.623641 5 1 0 -1.886029 3.049686 -0.002295 6 1 0 -3.257289 1.310941 -1.280880 7 1 0 0.724834 1.203033 -1.170002 8 1 0 -0.435287 1.533259 1.718484 9 6 0 -1.886824 -0.329585 -0.798663 10 8 0 -1.344005 -0.928526 -1.694467 11 8 0 -2.162400 -0.904471 0.421686 12 6 0 -1.630503 -2.233460 0.673222 13 1 0 -0.615778 -2.110117 1.068866 14 1 0 -2.313932 -2.635360 1.428346 15 1 0 -1.629709 -2.837216 -0.240579 16 6 0 1.751196 0.322831 0.526941 17 8 0 1.793379 -0.240595 1.597329 18 8 0 2.758465 0.208382 -0.405927 19 6 0 3.812360 -0.749988 -0.127088 20 1 0 3.462088 -1.734008 -0.454482 21 1 0 4.643665 -0.389405 -0.741967 22 1 0 4.064831 -0.756565 0.939176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338139 0.000000 3 C 2.440009 3.069528 0.000000 4 C 1.476187 2.426775 1.337830 0.000000 5 H 1.091148 2.142014 3.201943 2.204383 0.000000 6 H 2.152292 1.089397 4.104573 3.454301 2.557024 7 H 2.700851 3.090149 1.099025 2.139940 3.404449 8 H 2.193248 3.142215 2.145557 1.096274 2.713905 9 C 2.451238 1.490702 3.015354 2.801140 3.471840 10 O 3.354359 2.441390 3.286550 3.533450 4.356995 11 O 2.993093 2.318720 3.505314 3.044776 3.986414 12 C 4.294628 3.682933 4.123658 3.992917 5.332284 13 H 4.376786 4.061515 3.650000 3.704461 5.420746 14 H 4.918742 4.314736 5.015718 4.686920 5.877889 15 H 4.835891 4.023184 4.568271 4.650955 5.897295 16 C 3.804446 4.347415 1.474292 2.471732 4.576596 17 O 4.403709 4.929564 2.431300 2.990352 5.188717 18 O 4.734049 5.179672 2.306725 3.574501 5.459602 19 C 6.080441 6.446091 3.659927 4.850726 6.850163 20 H 6.309396 6.454714 4.010296 5.179262 7.189614 21 H 6.728780 7.133117 4.307248 5.564753 7.416965 22 H 6.390080 6.870238 4.012930 5.027897 7.126475 6 7 8 9 10 6 H 0.000000 7 H 3.985128 0.000000 8 H 4.124234 3.130220 0.000000 9 C 2.191354 3.050830 3.451547 0.000000 10 O 2.974378 3.016405 4.305159 1.206586 0.000000 11 O 3.000927 3.912948 3.256859 1.376840 2.269021 12 C 4.362078 4.555719 4.087700 2.420101 2.718619 13 H 4.919607 4.217432 3.705236 2.876373 3.092327 14 H 4.878844 5.542452 4.581580 3.233975 3.688632 15 H 4.575854 4.767736 4.936154 2.581817 2.416302 16 C 5.415672 2.169744 2.768685 3.926584 4.010089 17 O 6.016694 3.299086 2.850998 4.392333 4.599168 18 O 6.178226 2.389309 4.058136 4.692799 4.447826 19 C 7.453764 3.799313 5.163512 5.753994 5.392277 20 H 7.423252 4.078080 5.530492 5.540914 5.028409 21 H 8.099795 4.251624 5.962064 6.531009 6.086879 22 H 7.925697 4.409561 5.108979 6.214868 6.018401 11 12 13 14 15 11 O 0.000000 12 C 1.453409 0.000000 13 H 2.065058 1.096091 0.000000 14 H 2.008060 1.094902 1.813514 0.000000 15 H 2.111363 1.095241 1.808694 1.814997 0.000000 16 C 4.102875 4.241688 3.437366 5.107709 4.691002 17 O 4.179839 4.067980 3.094903 4.757463 4.673101 18 O 5.112562 5.137139 4.351547 6.097592 5.344069 19 C 6.001897 5.697890 4.784210 6.595867 5.829710 20 H 5.752449 5.239815 4.369329 6.141652 5.214329 21 H 6.924009 6.690926 5.822517 7.626449 6.752658 22 H 6.250446 5.889719 4.874117 6.667666 6.176465 16 17 18 19 20 16 C 0.000000 17 O 1.210355 0.000000 18 O 1.377654 2.268480 0.000000 19 C 2.413937 2.703586 1.451522 0.000000 20 H 2.849724 3.037235 2.066475 1.094611 0.000000 21 H 3.237867 3.690336 2.006053 1.095063 1.812933 22 H 2.586105 2.420513 2.108794 1.095766 1.805817 21 22 21 H 0.000000 22 H 1.815516 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3889551 0.5801677 0.5093975 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.6173208988 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000189 0.000031 0.000101 Rot= 1.000000 -0.000027 0.000047 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218399322369 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.42D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=2.45D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.28D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.20D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=1.90D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.35D-06 Max=3.72D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.54D-07 Max=5.80D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.60D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.11D-08 Max=2.13D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.27D-08 NDo= 69 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 0.000191496 -0.000078140 0.000132568 2 6 -0.000299279 0.000152499 0.000388045 3 6 0.000026823 -0.000765488 -0.000344388 4 6 0.000371125 -0.000157816 -0.000245879 5 1 0.000034355 -0.000002413 0.000022211 6 1 -0.000035863 0.000037106 0.000070052 7 1 -0.000032624 -0.000139062 -0.000020653 8 1 0.000073423 0.000044732 -0.000027540 9 6 -0.000701932 0.000044130 -0.000059273 10 8 -0.001863214 0.000120243 -0.000619261 11 8 -0.000253687 -0.000157801 -0.000025483 12 6 -0.000416218 -0.000313879 -0.000588143 13 1 -0.000035857 -0.000050762 -0.000043820 14 1 -0.000039251 -0.000046264 -0.000067040 15 1 -0.000039295 0.000008317 -0.000068360 16 6 0.000383532 -0.000049478 0.000009098 17 8 0.001051025 0.001169406 0.000547099 18 8 0.000416954 -0.000532686 -0.000064445 19 6 0.000909350 0.000522546 0.000768623 20 1 0.000145385 0.000024294 0.000103560 21 1 0.000068239 0.000065408 0.000071528 22 1 0.000045513 0.000105106 0.000061503 ------------------------------------------------------------------- Cartesian Forces: Max 0.001863214 RMS 0.000417839 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.005814633 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 13.99701 # 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 -1.610946 1.995161 -0.072195 2 6 0 -2.336449 1.092684 -0.742766 3 6 0 0.661826 1.105235 -0.079411 4 6 0 -0.383294 1.559069 0.621694 5 1 0 -1.882694 3.049580 -0.000146 6 1 0 -3.261115 1.314607 -1.274416 7 1 0 0.721720 1.189665 -1.173493 8 1 0 -0.428359 1.537666 1.716908 9 6 0 -1.892569 -0.329156 -0.799047 10 8 0 -1.355317 -0.927899 -1.698361 11 8 0 -2.163942 -0.905402 0.421566 12 6 0 -1.633986 -2.236054 0.668425 13 1 0 -0.619239 -2.115195 1.064657 14 1 0 -2.317960 -2.639910 1.422005 15 1 0 -1.633702 -2.836669 -0.247485 16 6 0 1.754324 0.322545 0.526834 17 8 0 1.799834 -0.233551 1.600924 18 8 0 2.760908 0.205218 -0.406390 19 6 0 3.819833 -0.745683 -0.120875 20 1 0 3.475909 -1.733035 -0.444905 21 1 0 4.650573 -0.382986 -0.735260 22 1 0 4.069840 -0.746344 0.946022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338090 0.000000 3 C 2.440801 3.070806 0.000000 4 C 1.476071 2.427773 1.337830 0.000000 5 H 1.091255 2.141686 3.203333 2.203749 0.000000 6 H 2.152103 1.089453 4.106256 3.454974 2.556157 7 H 2.702409 3.089875 1.098969 2.140143 3.408666 8 H 2.192876 3.144648 2.145288 1.096350 2.710950 9 C 2.451545 1.490579 3.016668 2.803892 3.471915 10 O 3.354705 2.441012 3.289909 3.537300 4.356880 11 O 2.993805 2.319004 3.504083 3.047027 3.987333 12 C 4.295606 3.683126 4.122405 3.996170 5.333552 13 H 4.378463 4.062767 3.649820 3.708383 5.422640 14 H 4.921015 4.314955 5.015923 4.691999 5.880669 15 H 4.835062 4.022310 4.564680 4.652043 5.896703 16 C 3.805460 4.351945 1.474344 2.471316 4.576280 17 O 4.404533 4.935649 2.431242 2.989721 5.186849 18 O 4.735893 5.184959 2.307183 3.574336 5.460629 19 C 6.083417 6.454933 3.660687 4.850729 6.851089 20 H 6.317788 6.469692 4.013531 5.183535 7.196239 21 H 6.730665 7.141158 4.307557 5.563517 7.416635 22 H 6.389362 6.875651 4.011786 5.024990 7.122987 6 7 8 9 10 6 H 0.000000 7 H 3.986072 0.000000 8 H 4.125807 3.130209 0.000000 9 C 2.191084 3.046561 3.458174 0.000000 10 O 2.973319 3.012249 4.313042 1.206607 0.000000 11 O 3.001430 3.906477 3.264772 1.376808 2.269025 12 C 4.362267 4.547259 4.098026 2.420042 2.718567 13 H 4.920804 4.210652 3.715543 2.878315 3.096087 14 H 4.878363 5.535513 4.594529 3.233205 3.687051 15 H 4.575604 4.755720 4.944340 2.580476 2.413699 16 C 5.420638 2.170088 2.767111 3.934782 4.023055 17 O 6.023088 3.299283 2.848773 4.404867 4.617617 18 O 6.184575 2.390788 4.056505 4.700488 4.460544 19 C 7.464267 3.801563 5.161227 5.767578 5.413302 20 H 7.440679 4.081491 5.533013 5.560292 5.055703 21 H 8.109705 4.254546 5.957984 6.543674 6.106980 22 H 7.932261 4.410259 5.103407 6.226527 6.038051 11 12 13 14 15 11 O 0.000000 12 C 1.453420 0.000000 13 H 2.064769 1.096046 0.000000 14 H 2.008262 1.094898 1.813470 0.000000 15 H 2.111534 1.095276 1.808694 1.814970 0.000000 16 C 4.107523 4.248191 3.444653 5.114779 4.696693 17 O 4.189724 4.082976 3.111284 4.772714 4.688498 18 O 5.115969 5.141024 4.355880 6.101859 5.347049 19 C 6.010434 5.708620 4.794415 6.606139 5.842029 20 H 5.765732 5.253908 4.381217 6.154404 5.231167 21 H 6.931722 6.700736 5.831910 7.635964 6.763919 22 H 6.257827 5.901689 4.886236 6.679532 6.190664 16 17 18 19 20 16 C 0.000000 17 O 1.210365 0.000000 18 O 1.377637 2.268368 0.000000 19 C 2.413911 2.703196 1.451570 0.000000 20 H 2.851936 3.040246 2.066286 1.094597 0.000000 21 H 3.237114 3.688739 2.006233 1.095055 1.812947 22 H 2.584542 2.417598 2.108979 1.095798 1.805822 21 22 21 H 0.000000 22 H 1.815486 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3898981 0.5782482 0.5080281 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.4574934730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000182 0.000032 0.000095 Rot= 1.000000 -0.000027 0.000046 -0.000026 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218567840961 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.43D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=2.46D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.28D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.20D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=1.90D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.34D-06 Max=3.72D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.51D-07 Max=5.77D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.60D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.11D-08 Max=2.12D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.27D-08 NDo= 69 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 0.000193307 -0.000078113 0.000128559 2 6 -0.000279620 0.000147910 0.000373767 3 6 0.000025260 -0.000755780 -0.000324360 4 6 0.000364966 -0.000154336 -0.000235012 5 1 0.000033989 -0.000002540 0.000021369 6 1 -0.000033451 0.000036341 0.000067379 7 1 -0.000032184 -0.000137193 -0.000018172 8 1 0.000072092 0.000044451 -0.000027280 9 6 -0.000681245 0.000041176 -0.000059550 10 8 -0.001831055 0.000108890 -0.000603113 11 8 -0.000239434 -0.000150342 -0.000025722 12 6 -0.000433903 -0.000315243 -0.000581504 13 1 -0.000037149 -0.000052631 -0.000044034 14 1 -0.000041288 -0.000044519 -0.000065895 15 1 -0.000042316 0.000007747 -0.000067276 16 6 0.000376884 -0.000049141 0.000015970 17 8 0.001040184 0.001158919 0.000537241 18 8 0.000401323 -0.000527680 -0.000062196 19 6 0.000889864 0.000526111 0.000741702 20 1 0.000142756 0.000025591 0.000102282 21 1 0.000065458 0.000065227 0.000067488 22 1 0.000045562 0.000105153 0.000058359 ------------------------------------------------------------------- Cartesian Forces: Max 0.001831055 RMS 0.000410691 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.005972496 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 14.17420 # 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 -1.609288 1.994559 -0.071114 2 6 0 -2.338742 1.093880 -0.739716 3 6 0 0.662070 1.098960 -0.082081 4 6 0 -0.380329 1.557821 0.619802 5 1 0 -1.879336 3.049455 0.001956 6 1 0 -3.264759 1.318260 -1.268091 7 1 0 0.718596 1.176247 -1.176815 8 1 0 -0.421444 1.542120 1.715343 9 6 0 -1.898246 -0.328743 -0.799439 10 8 0 -1.366624 -0.927331 -1.702224 11 8 0 -2.165427 -0.906304 0.421442 12 6 0 -1.637671 -2.238704 0.663602 13 1 0 -0.622864 -2.120536 1.060364 14 1 0 -2.322242 -2.644365 1.415663 15 1 0 -1.638058 -2.836175 -0.254403 16 6 0 1.757453 0.322258 0.526779 17 8 0 1.806335 -0.226450 1.604525 18 8 0 2.763298 0.202032 -0.406849 19 6 0 3.827275 -0.741278 -0.114778 20 1 0 3.489705 -1.731951 -0.435290 21 1 0 4.657325 -0.376472 -0.728832 22 1 0 4.074947 -0.735945 0.952684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338041 0.000000 3 C 2.441573 3.072032 0.000000 4 C 1.475955 2.428767 1.337830 0.000000 5 H 1.091363 2.141356 3.204721 2.203117 0.000000 6 H 2.151910 1.089511 4.107882 3.455642 2.555280 7 H 2.703933 3.089524 1.098914 2.140343 3.412867 8 H 2.192511 3.147105 2.145023 1.096425 2.707989 9 C 2.451874 1.490456 3.017971 2.806678 3.472005 10 O 3.355122 2.440641 3.293374 3.541266 4.356826 11 O 2.994479 2.319280 3.502764 3.049235 3.988214 12 C 4.296641 3.683329 4.121268 3.999553 5.334867 13 H 4.380329 4.064111 3.649848 3.712577 5.424736 14 H 4.923253 4.315137 5.016157 4.697105 5.883394 15 H 4.834295 4.021420 4.561312 4.653313 5.896149 16 C 3.806443 4.356400 1.474395 2.470907 4.575945 17 O 4.405352 4.941700 2.431192 2.989114 5.184973 18 O 4.737655 5.190087 2.307621 3.574152 5.461592 19 C 6.086289 6.463599 3.661430 4.850711 6.851911 20 H 6.326075 6.484504 4.016757 5.187773 7.202752 21 H 6.732370 7.148916 4.307813 5.562217 7.416128 22 H 6.388610 6.880980 4.010654 5.022117 7.119453 6 7 8 9 10 6 H 0.000000 7 H 3.986931 0.000000 8 H 4.127400 3.130197 0.000000 9 C 2.190802 3.042248 3.464852 0.000000 10 O 2.972216 3.008195 4.321032 1.206628 0.000000 11 O 3.001956 3.899876 3.272681 1.376776 2.269028 12 C 4.362436 4.538834 4.108527 2.419987 2.718511 13 H 4.922056 4.203958 3.726207 2.880276 3.099809 14 H 4.877835 5.528537 4.607548 3.232422 3.685463 15 H 4.575265 4.743858 4.952728 2.579142 2.411130 16 C 5.425513 2.170427 2.765563 3.942942 4.036060 17 O 6.029432 3.299482 2.846598 4.417400 4.636108 18 O 6.190733 2.392226 4.054887 4.708061 4.473221 19 C 7.474542 3.803775 5.158959 5.781049 5.434260 20 H 7.457891 4.084913 5.535508 5.579571 5.082958 21 H 8.119257 4.257371 5.953896 6.556124 6.126899 22 H 7.938695 4.410933 5.097917 6.238171 6.057710 11 12 13 14 15 11 O 0.000000 12 C 1.453430 0.000000 13 H 2.064482 1.096001 0.000000 14 H 2.008463 1.094895 1.813428 0.000000 15 H 2.111702 1.095311 1.808693 1.814944 0.000000 16 C 4.112110 4.254893 3.452226 5.122000 4.702706 17 O 4.199617 4.098253 3.128047 4.788229 4.704267 18 O 5.119258 5.145054 4.360405 6.106247 5.350316 19 C 6.018907 5.719597 4.804898 6.616687 5.854737 20 H 5.778945 5.268239 4.393313 6.167436 5.248427 21 H 6.939294 6.710719 5.841521 7.645689 6.775475 22 H 6.265262 5.914039 4.898787 6.691819 6.205357 16 17 18 19 20 16 C 0.000000 17 O 1.210374 0.000000 18 O 1.377621 2.268259 0.000000 19 C 2.413890 2.702822 1.451615 0.000000 20 H 2.854129 3.043208 2.066100 1.094584 0.000000 21 H 3.236362 3.687168 2.006410 1.095048 1.812960 22 H 2.583015 2.414763 2.109159 1.095830 1.805826 21 22 21 H 0.000000 22 H 1.815456 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3908211 0.5763391 0.5066642 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.2977465247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000175 0.000033 0.000090 Rot= 1.000000 -0.000027 0.000046 -0.000026 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218733479256 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.43D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=2.47D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.29D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.20D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=1.91D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.34D-06 Max=3.71D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.48D-07 Max=5.74D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.59D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.11D-08 Max=2.12D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.27D-08 NDo= 69 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 0.000194885 -0.000078304 0.000124570 2 6 -0.000261020 0.000143340 0.000359829 3 6 0.000024274 -0.000745509 -0.000304762 4 6 0.000358770 -0.000151401 -0.000224500 5 1 0.000033639 -0.000002675 0.000020543 6 1 -0.000031158 0.000035594 0.000064782 7 1 -0.000031644 -0.000135193 -0.000015771 8 1 0.000070722 0.000044012 -0.000027007 9 6 -0.000661457 0.000038258 -0.000059896 10 8 -0.001798829 0.000098400 -0.000587147 11 8 -0.000226942 -0.000143828 -0.000026527 12 6 -0.000450139 -0.000315956 -0.000574536 13 1 -0.000038347 -0.000054246 -0.000044267 14 1 -0.000043106 -0.000042791 -0.000064668 15 1 -0.000045139 0.000007181 -0.000066136 16 6 0.000370667 -0.000048424 0.000022780 17 8 0.001029392 0.001148624 0.000527413 18 8 0.000386687 -0.000522334 -0.000059500 19 6 0.000870380 0.000528517 0.000715075 20 1 0.000140047 0.000026805 0.000100955 21 1 0.000062739 0.000064868 0.000063516 22 1 0.000045578 0.000105063 0.000055254 ------------------------------------------------------------------- Cartesian Forces: Max 0.001798829 RMS 0.000403650 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.006124181 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 14.35139 # 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 -1.607589 1.993941 -0.070050 2 6 0 -2.340921 1.095060 -0.736728 3 6 0 0.662312 1.092664 -0.084634 4 6 0 -0.377367 1.556575 0.617965 5 1 0 -1.875951 3.049310 0.004013 6 1 0 -3.268227 1.321902 -1.261904 7 1 0 0.715473 1.162793 -1.179964 8 1 0 -0.414545 1.546608 1.713787 9 6 0 -1.903857 -0.328347 -0.799838 10 8 0 -1.377923 -0.926817 -1.706056 11 8 0 -2.166865 -0.907181 0.421308 12 6 0 -1.641554 -2.241405 0.658755 13 1 0 -0.626645 -2.126124 1.055983 14 1 0 -2.326768 -2.648723 1.409330 15 1 0 -1.642770 -2.835734 -0.261328 16 6 0 1.760584 0.321973 0.526778 17 8 0 1.812881 -0.219289 1.608130 18 8 0 2.765638 0.198826 -0.407300 19 6 0 3.834681 -0.736779 -0.108797 20 1 0 3.503466 -1.730757 -0.425641 21 1 0 4.663920 -0.369880 -0.722689 22 1 0 4.080148 -0.725377 0.959158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337992 0.000000 3 C 2.442327 3.073213 0.000000 4 C 1.475839 2.429760 1.337830 0.000000 5 H 1.091470 2.141025 3.206104 2.202487 0.000000 6 H 2.151714 1.089571 4.109459 3.456306 2.554391 7 H 2.705427 3.089108 1.098859 2.140540 3.417050 8 H 2.192153 3.149578 2.144762 1.096498 2.705023 9 C 2.452221 1.490334 3.019273 2.809496 3.472107 10 O 3.355606 2.440276 3.296949 3.545338 4.356829 11 O 2.995118 2.319550 3.501371 3.051405 3.989058 12 C 4.297728 3.683542 4.120248 4.003059 5.336224 13 H 4.382367 4.065536 3.650071 3.717025 5.427018 14 H 4.925456 4.315284 5.016423 4.702229 5.886062 15 H 4.833590 4.020518 4.558172 4.654759 5.895636 16 C 3.807396 4.360785 1.474446 2.470504 4.575591 17 O 4.406166 4.947721 2.431149 2.988529 5.183090 18 O 4.739335 5.195065 2.308039 3.573951 5.462490 19 C 6.089059 6.472093 3.662154 4.850670 6.852629 20 H 6.334249 6.499144 4.019969 5.191968 7.209145 21 H 6.733900 7.156399 4.308018 5.560859 7.415448 22 H 6.387825 6.886229 4.009536 5.019278 7.115876 6 7 8 9 10 6 H 0.000000 7 H 3.987718 0.000000 8 H 4.129010 3.130184 0.000000 9 C 2.190510 3.037907 3.471573 0.000000 10 O 2.971071 3.004255 4.329117 1.206649 0.000000 11 O 3.002501 3.893165 3.280580 1.376743 2.269029 12 C 4.362585 4.530455 4.119184 2.419935 2.718450 13 H 4.923357 4.197346 3.737199 2.882246 3.103484 14 H 4.877264 5.521533 4.620615 3.231628 3.683869 15 H 4.574845 4.732168 4.961304 2.577819 2.408598 16 C 5.430302 2.170761 2.764038 3.951070 4.049105 17 O 6.035730 3.299686 2.844466 4.429938 4.654638 18 O 6.196707 2.393621 4.053282 4.715526 4.485860 19 C 7.484593 3.805947 5.156704 5.794409 5.455143 20 H 7.474884 4.088342 5.537968 5.598743 5.110161 21 H 8.128459 4.260097 5.949803 6.568361 6.146629 22 H 7.945004 4.411583 5.092509 6.249801 6.077374 11 12 13 14 15 11 O 0.000000 12 C 1.453439 0.000000 13 H 2.064198 1.095956 0.000000 14 H 2.008662 1.094892 1.813389 0.000000 15 H 2.111868 1.095345 1.808691 1.814917 0.000000 16 C 4.116649 4.261792 3.460073 5.129364 4.709038 17 O 4.209528 4.113805 3.145183 4.803994 4.720400 18 O 5.122444 5.149228 4.365109 6.110751 5.353870 19 C 6.027322 5.730811 4.815644 6.627495 5.867823 20 H 5.792086 5.282794 4.405604 6.180729 5.266091 21 H 6.946729 6.720863 5.851337 7.655608 6.787313 22 H 6.272760 5.926758 4.911759 6.704512 6.220529 16 17 18 19 20 16 C 0.000000 17 O 1.210382 0.000000 18 O 1.377607 2.268155 0.000000 19 C 2.413875 2.702464 1.451659 0.000000 20 H 2.856299 3.046118 2.065918 1.094571 0.000000 21 H 3.235613 3.685623 2.006582 1.095041 1.812974 22 H 2.581526 2.412009 2.109335 1.095861 1.805829 21 22 21 H 0.000000 22 H 1.815427 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3917256 0.5744398 0.5053051 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.1380541744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000168 0.000035 0.000084 Rot= 1.000000 -0.000028 0.000045 -0.000026 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218896268383 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.43D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.48D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.29D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=1.91D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.33D-06 Max=3.71D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.45D-07 Max=5.71D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.59D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.11D-08 Max=2.12D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.27D-08 NDo= 69 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 0.000196240 -0.000078683 0.000120633 2 6 -0.000243422 0.000138782 0.000346220 3 6 0.000023812 -0.000734674 -0.000285624 4 6 0.000352530 -0.000148976 -0.000214320 5 1 0.000033299 -0.000002821 0.000019743 6 1 -0.000028981 0.000034861 0.000062267 7 1 -0.000031011 -0.000133057 -0.000013457 8 1 0.000069313 0.000043429 -0.000026715 9 6 -0.000642483 0.000035389 -0.000060314 10 8 -0.001766542 0.000088704 -0.000571370 11 8 -0.000216051 -0.000138174 -0.000027824 12 6 -0.000464997 -0.000316065 -0.000567260 13 1 -0.000039456 -0.000055621 -0.000044515 14 1 -0.000044718 -0.000041083 -0.000063363 15 1 -0.000047774 0.000006620 -0.000064941 16 6 0.000364834 -0.000047383 0.000029483 17 8 0.001018601 0.001138480 0.000517574 18 8 0.000372976 -0.000516664 -0.000056415 19 6 0.000850924 0.000529818 0.000688796 20 1 0.000137260 0.000027941 0.000099584 21 1 0.000060084 0.000064338 0.000059624 22 1 0.000045561 0.000104840 0.000052196 ------------------------------------------------------------------- Cartesian Forces: Max 0.001766542 RMS 0.000396700 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.006275810 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 14.52858 # 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 -1.605851 1.993307 -0.069001 2 6 0 -2.342989 1.096223 -0.733803 3 6 0 0.662557 1.086354 -0.087070 4 6 0 -0.374407 1.555326 0.616182 5 1 0 -1.872540 3.049143 0.006024 6 1 0 -3.271524 1.325533 -1.255854 7 1 0 0.712358 1.149317 -1.182940 8 1 0 -0.407670 1.551114 1.712239 9 6 0 -1.909406 -0.327968 -0.800247 10 8 0 -1.389211 -0.926356 -1.709854 11 8 0 -2.168264 -0.908037 0.421162 12 6 0 -1.645630 -2.244153 0.653887 13 1 0 -0.630579 -2.131944 1.051510 14 1 0 -2.331523 -2.652982 1.403015 15 1 0 -1.647829 -2.835349 -0.268252 16 6 0 1.763720 0.321694 0.526830 17 8 0 1.819474 -0.212068 1.611740 18 8 0 2.767934 0.195601 -0.407740 19 6 0 3.842051 -0.732193 -0.102936 20 1 0 3.517183 -1.729455 -0.415961 21 1 0 4.670359 -0.363225 -0.716833 22 1 0 4.085443 -0.714649 0.965441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337944 0.000000 3 C 2.443064 3.074356 0.000000 4 C 1.475722 2.430751 1.337831 0.000000 5 H 1.091578 2.140692 3.207480 2.201859 0.000000 6 H 2.151513 1.089632 4.110992 3.456965 2.553493 7 H 2.706893 3.088639 1.098806 2.140733 3.421210 8 H 2.191800 3.152064 2.144504 1.096570 2.702056 9 C 2.452587 1.490211 3.020582 2.812346 3.472220 10 O 3.356153 2.439917 3.300634 3.549510 4.356884 11 O 2.995725 2.319813 3.499920 3.053541 3.989871 12 C 4.298863 3.683763 4.119347 4.006679 5.337621 13 H 4.384563 4.067032 3.650480 3.721706 5.429472 14 H 4.927619 4.315398 5.016721 4.707363 5.888673 15 H 4.832947 4.019607 4.555267 4.656378 5.895165 16 C 3.808321 4.365106 1.474496 2.470105 4.575217 17 O 4.406974 4.953715 2.431113 2.987964 5.181196 18 O 4.740937 5.199901 2.308437 3.573734 5.463324 19 C 6.091727 6.480418 3.662861 4.850607 6.853242 20 H 6.342303 6.513609 4.023163 5.196112 7.215413 21 H 6.735260 7.163611 4.308173 5.559445 7.414601 22 H 6.387012 6.891403 4.008434 5.016476 7.112256 6 7 8 9 10 6 H 0.000000 7 H 3.988444 0.000000 8 H 4.130633 3.130170 0.000000 9 C 2.190207 3.033557 3.478326 0.000000 10 O 2.969886 3.000442 4.337281 1.206671 0.000000 11 O 3.003066 3.886365 3.288464 1.376710 2.269028 12 C 4.362717 4.522132 4.129977 2.419887 2.718384 13 H 4.924699 4.190813 3.748489 2.884221 3.107104 14 H 4.876655 5.514512 4.633709 3.230826 3.682274 15 H 4.574350 4.720667 4.970050 2.576509 2.406107 16 C 5.435010 2.171090 2.762535 3.959173 4.062187 17 O 6.041984 3.299895 2.842372 4.442483 4.673206 18 O 6.202507 2.394974 4.051689 4.722890 4.498460 19 C 7.494425 3.808079 5.154462 5.807659 5.475947 20 H 7.491656 4.091776 5.540383 5.617803 5.137298 21 H 8.137318 4.262723 5.945709 6.580388 6.166166 22 H 7.951192 4.412212 5.087185 6.261421 6.097038 11 12 13 14 15 11 O 0.000000 12 C 1.453449 0.000000 13 H 2.063918 1.095912 0.000000 14 H 2.008860 1.094889 1.813352 0.000000 15 H 2.112031 1.095380 1.808687 1.814890 0.000000 16 C 4.121153 4.268886 3.468184 5.136868 4.715691 17 O 4.219467 4.129624 3.162679 4.820000 4.736894 18 O 5.125538 5.153542 4.369984 6.115367 5.357711 19 C 6.035684 5.742252 4.826642 6.638549 5.881274 20 H 5.805153 5.297558 4.418076 6.194266 5.284143 21 H 6.954035 6.731157 5.861343 7.665708 6.799421 22 H 6.280326 5.939836 4.925140 6.717593 6.236167 16 17 18 19 20 16 C 0.000000 17 O 1.210388 0.000000 18 O 1.377594 2.268054 0.000000 19 C 2.413865 2.702122 1.451701 0.000000 20 H 2.858444 3.048975 2.065740 1.094558 0.000000 21 H 3.234866 3.684107 2.006750 1.095034 1.812988 22 H 2.580075 2.409338 2.109505 1.095892 1.805831 21 22 21 H 0.000000 22 H 1.815398 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3926133 0.5725498 0.5039506 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.9783911892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000161 0.000036 0.000079 Rot= 1.000000 -0.000028 0.000045 -0.000025 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219056234424 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.44D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.49D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.29D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=1.92D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.32D-06 Max=3.70D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.42D-07 Max=5.68D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.59D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.11D-08 Max=2.11D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.27D-08 NDo= 69 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 0.000197340 -0.000079248 0.000116765 2 6 -0.000226764 0.000134241 0.000332951 3 6 0.000023863 -0.000723279 -0.000266949 4 6 0.000346235 -0.000147020 -0.000204431 5 1 0.000032967 -0.000002974 0.000018961 6 1 -0.000026908 0.000034141 0.000059822 7 1 -0.000030290 -0.000130798 -0.000011231 8 1 0.000067867 0.000042709 -0.000026398 9 6 -0.000624254 0.000032552 -0.000060789 10 8 -0.001734193 0.000079750 -0.000555803 11 8 -0.000206614 -0.000133290 -0.000029540 12 6 -0.000478542 -0.000315608 -0.000559696 13 1 -0.000040476 -0.000056777 -0.000044771 14 1 -0.000046135 -0.000039396 -0.000061990 15 1 -0.000050230 0.000006070 -0.000063701 16 6 0.000359343 -0.000045980 0.000036043 17 8 0.001007758 0.001128437 0.000507682 18 8 0.000360112 -0.000510723 -0.000053009 19 6 0.000831509 0.000530055 0.000662904 20 1 0.000134417 0.000028993 0.000098177 21 1 0.000057493 0.000063649 0.000055819 22 1 0.000045504 0.000104497 0.000049183 ------------------------------------------------------------------- Cartesian Forces: Max 0.001734193 RMS 0.000389828 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.006424637 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 14.70577 # 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 -1.604073 1.992654 -0.067969 2 6 0 -2.344951 1.097369 -0.730940 3 6 0 0.662808 1.080033 -0.089387 4 6 0 -0.371451 1.554071 0.614452 5 1 0 -1.869102 3.048953 0.007991 6 1 0 -3.274655 1.329153 -1.249940 7 1 0 0.709262 1.135833 -1.185740 8 1 0 -0.400821 1.555626 1.710699 9 6 0 -1.914896 -0.327606 -0.800667 10 8 0 -1.400488 -0.925944 -1.713620 11 8 0 -2.169629 -0.908877 0.421001 12 6 0 -1.649893 -2.246947 0.649000 13 1 0 -0.634661 -2.137980 1.046942 14 1 0 -2.336496 -2.657139 1.396726 15 1 0 -1.653230 -2.835019 -0.275171 16 6 0 1.766864 0.321424 0.526937 17 8 0 1.826113 -0.204783 1.615352 18 8 0 2.770187 0.192358 -0.408167 19 6 0 3.849382 -0.727526 -0.097196 20 1 0 3.530845 -1.728049 -0.406252 21 1 0 4.676641 -0.356520 -0.711267 22 1 0 4.090831 -0.703768 0.971533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337896 0.000000 3 C 2.443785 3.075468 0.000000 4 C 1.475605 2.431740 1.337832 0.000000 5 H 1.091686 2.140358 3.208846 2.201233 0.000000 6 H 2.151309 1.089694 4.112487 3.457620 2.552584 7 H 2.708334 3.088129 1.098754 2.140924 3.425344 8 H 2.191454 3.154559 2.144249 1.096641 2.699090 9 C 2.452971 1.490089 3.021908 2.815226 3.472345 10 O 3.356760 2.439564 3.304431 3.553775 4.356989 11 O 2.996303 2.320071 3.498423 3.055648 3.990653 12 C 4.300042 3.683991 4.118567 4.010404 5.339054 13 H 4.386904 4.068592 3.651065 3.726602 5.432084 14 H 4.929742 4.315480 5.017053 4.712499 5.891225 15 H 4.832368 4.018692 4.552602 4.658165 5.894736 16 C 3.809219 4.369368 1.474546 2.469711 4.574819 17 O 4.407775 4.959684 2.431084 2.987416 5.179288 18 O 4.742463 5.204601 2.308817 3.573500 5.464094 19 C 6.094293 6.488578 3.663548 4.850522 6.853752 20 H 6.350233 6.527894 4.026334 5.200199 7.221549 21 H 6.736455 7.170561 4.308280 5.557979 7.413591 22 H 6.386172 6.896506 4.007348 5.013711 7.108595 6 7 8 9 10 6 H 0.000000 7 H 3.989121 0.000000 8 H 4.132262 3.130154 0.000000 9 C 2.189895 3.029215 3.485103 0.000000 10 O 2.968664 2.996770 4.345514 1.206693 0.000000 11 O 3.003648 3.879494 3.296328 1.376676 2.269026 12 C 4.362833 4.513877 4.140887 2.419840 2.718313 13 H 4.926077 4.184357 3.760050 2.886193 3.110663 14 H 4.876013 5.507487 4.646807 3.230016 3.680679 15 H 4.573786 4.709371 4.978953 2.575216 2.403660 16 C 5.439644 2.171416 2.761052 3.967258 4.075309 17 O 6.048197 3.300110 2.840311 4.455040 4.691810 18 O 6.208140 2.396284 4.050110 4.730161 4.511024 19 C 7.504042 3.810169 5.152232 5.820800 5.496665 20 H 7.508204 4.095211 5.542744 5.636746 5.164361 21 H 8.145844 4.265248 5.941620 6.592207 6.185504 22 H 7.957266 4.412818 5.081945 6.273033 6.116697 11 12 13 14 15 11 O 0.000000 12 C 1.453458 0.000000 13 H 2.063643 1.095869 0.000000 14 H 2.009056 1.094886 1.813317 0.000000 15 H 2.112190 1.095414 1.808681 1.814864 0.000000 16 C 4.125633 4.276173 3.476549 5.144506 4.722664 17 O 4.229442 4.145707 3.180526 4.836234 4.753740 18 O 5.128550 5.157996 4.375021 6.120089 5.361839 19 C 6.043999 5.753910 4.837879 6.649835 5.895078 20 H 5.818144 5.312520 4.430718 6.208030 5.302565 21 H 6.961218 6.741593 5.871527 7.675974 6.811785 22 H 6.287966 5.953263 4.938919 6.731046 6.252258 16 17 18 19 20 16 C 0.000000 17 O 1.210394 0.000000 18 O 1.377582 2.267957 0.000000 19 C 2.413859 2.701796 1.451740 0.000000 20 H 2.860561 3.051776 2.065567 1.094545 0.000000 21 H 3.234124 3.682621 2.006914 1.095028 1.813002 22 H 2.578663 2.406748 2.109671 1.095921 1.805832 21 22 21 H 0.000000 22 H 1.815371 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3934855 0.5706686 0.5026002 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.8187319960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000155 0.000037 0.000074 Rot= 1.000000 -0.000028 0.000044 -0.000025 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219213399167 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.44D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.49D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=1.92D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.32D-06 Max=3.70D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.39D-07 Max=5.65D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.58D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.11D-08 Max=2.11D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.26D-08 NDo= 69 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 0.000198197 -0.000079975 0.000112985 2 6 -0.000210996 0.000129713 0.000320010 3 6 0.000024376 -0.000711330 -0.000248763 4 6 0.000339873 -0.000145491 -0.000194810 5 1 0.000032639 -0.000003136 0.000018207 6 1 -0.000024938 0.000033432 0.000057450 7 1 -0.000029489 -0.000128414 -0.000009100 8 1 0.000066386 0.000041861 -0.000026053 9 6 -0.000606717 0.000029760 -0.000061313 10 8 -0.001701782 0.000071477 -0.000540456 11 8 -0.000198480 -0.000129105 -0.000031612 12 6 -0.000490835 -0.000314627 -0.000551860 13 1 -0.000041413 -0.000057727 -0.000045029 14 1 -0.000047370 -0.000037732 -0.000060556 15 1 -0.000052515 0.000005530 -0.000062419 16 6 0.000354159 -0.000044268 0.000042428 17 8 0.000996825 0.001118467 0.000497711 18 8 0.000348034 -0.000504523 -0.000049332 19 6 0.000812152 0.000529276 0.000637444 20 1 0.000131520 0.000029966 0.000096738 21 1 0.000054967 0.000062808 0.000052110 22 1 0.000045408 0.000104038 0.000046220 ------------------------------------------------------------------- Cartesian Forces: Max 0.001701782 RMS 0.000383022 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= -0.0000006765 Current lowest Hessian eigenvalue = 0.0000005372 Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.006570796 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 14.88297 # 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 -1.602258 1.991981 -0.066952 2 6 0 -2.346811 1.098497 -0.728138 3 6 0 0.663069 1.073709 -0.091587 4 6 0 -0.368500 1.552805 0.612777 5 1 0 -1.865634 3.048739 0.009913 6 1 0 -3.277625 1.332762 -1.244160 7 1 0 0.706193 1.122356 -1.188364 8 1 0 -0.394005 1.560129 1.709167 9 6 0 -1.920331 -0.327263 -0.801097 10 8 0 -1.411749 -0.925579 -1.717353 11 8 0 -2.170970 -0.909704 0.420822 12 6 0 -1.654340 -2.249781 0.644097 13 1 0 -0.638887 -2.144218 1.042275 14 1 0 -2.341677 -2.661195 1.390471 15 1 0 -1.658966 -2.834747 -0.282078 16 6 0 1.770019 0.321164 0.527098 17 8 0 1.832798 -0.197434 1.618967 18 8 0 2.772402 0.189098 -0.408579 19 6 0 3.856672 -0.722785 -0.091578 20 1 0 3.544445 -1.726541 -0.396519 21 1 0 4.682769 -0.349780 -0.705992 22 1 0 4.096308 -0.692742 0.977430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337848 0.000000 3 C 2.444492 3.076555 0.000000 4 C 1.475489 2.432727 1.337833 0.000000 5 H 1.091793 2.140022 3.210201 2.200608 0.000000 6 H 2.151102 1.089758 4.113952 3.458271 2.551665 7 H 2.709752 3.087589 1.098702 2.141112 3.429448 8 H 2.191112 3.157057 2.143997 1.096711 2.696130 9 C 2.453371 1.489967 3.023257 2.818133 3.472480 10 O 3.357421 2.439215 3.308344 3.558127 4.357139 11 O 2.996853 2.320324 3.496894 3.057727 3.991409 12 C 4.301261 3.684225 4.117912 4.014228 5.340519 13 H 4.389375 4.070206 3.651819 3.731697 5.434840 14 H 4.931822 4.315532 5.017420 4.717630 5.893717 15 H 4.831853 4.017775 4.550182 4.660117 5.894352 16 C 3.810089 4.373574 1.474596 2.469321 4.574398 17 O 4.408568 4.965629 2.431063 2.986883 5.177364 18 O 4.743917 5.209171 2.309179 3.573252 5.464803 19 C 6.096760 6.496574 3.664217 4.850413 6.854158 20 H 6.358032 6.541996 4.029480 5.204222 7.227548 21 H 6.737491 7.177255 4.308341 5.556465 7.412425 22 H 6.385306 6.901542 4.006280 5.010985 7.104895 6 7 8 9 10 6 H 0.000000 7 H 3.989760 0.000000 8 H 4.133896 3.130138 0.000000 9 C 2.189573 3.024896 3.491897 0.000000 10 O 2.967407 2.993251 4.353802 1.206716 0.000000 11 O 3.004247 3.872572 3.304166 1.376642 2.269022 12 C 4.362932 4.505700 4.151895 2.419796 2.718236 13 H 4.927485 4.177978 3.771857 2.888156 3.114152 14 H 4.875343 5.500469 4.659890 3.229201 3.679089 15 H 4.573160 4.698297 4.987998 2.573941 2.401261 16 C 5.444207 2.171738 2.759587 3.975329 4.088469 17 O 6.054372 3.300332 2.838277 4.467611 4.710448 18 O 6.213613 2.397552 4.048544 4.737346 4.523552 19 C 7.513448 3.812218 5.150013 5.833834 5.517294 20 H 7.524524 4.098647 5.545043 5.655567 5.191340 21 H 8.154044 4.267672 5.937540 6.603823 6.204639 22 H 7.963229 4.413403 5.076788 6.284638 6.136348 11 12 13 14 15 11 O 0.000000 12 C 1.453467 0.000000 13 H 2.063373 1.095826 0.000000 14 H 2.009249 1.094883 1.813285 0.000000 15 H 2.112347 1.095448 1.808674 1.814838 0.000000 16 C 4.130100 4.283653 3.485161 5.152274 4.729956 17 O 4.239462 4.162047 3.198714 4.852687 4.770934 18 O 5.131491 5.162587 4.380210 6.124913 5.366253 19 C 6.052269 5.765777 4.849345 6.661339 5.909225 20 H 5.831058 5.327666 4.443517 6.222005 5.321344 21 H 6.968283 6.752162 5.881876 7.686393 6.824395 22 H 6.295686 5.967029 4.953085 6.744854 6.268790 16 17 18 19 20 16 C 0.000000 17 O 1.210398 0.000000 18 O 1.377572 2.267864 0.000000 19 C 2.413858 2.701486 1.451779 0.000000 20 H 2.862648 3.054519 2.065398 1.094532 0.000000 21 H 3.233387 3.681166 2.007074 1.095022 1.813016 22 H 2.577290 2.404241 2.109832 1.095950 1.805832 21 22 21 H 0.000000 22 H 1.815343 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3943436 0.5687958 0.5012535 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.6590517783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000148 0.000038 0.000068 Rot= 1.000000 -0.000028 0.000043 -0.000024 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219367780845 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.44D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.50D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=1.92D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.31D-06 Max=3.70D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.36D-07 Max=5.62D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.58D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.11D-08 Max=2.11D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.26D-08 NDo= 69 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 0.000198802 -0.000080845 0.000109314 2 6 -0.000196067 0.000125199 0.000307395 3 6 0.000025316 -0.000698838 -0.000231083 4 6 0.000333440 -0.000144350 -0.000185433 5 1 0.000032311 -0.000003305 0.000017478 6 1 -0.000023063 0.000032731 0.000055148 7 1 -0.000028614 -0.000125911 -0.000007067 8 1 0.000064869 0.000040894 -0.000025674 9 6 -0.000589807 0.000027010 -0.000061876 10 8 -0.001669317 0.000063835 -0.000525335 11 8 -0.000191522 -0.000125535 -0.000033984 12 6 -0.000501933 -0.000313166 -0.000543776 13 1 -0.000042270 -0.000058486 -0.000045287 14 1 -0.000048432 -0.000036095 -0.000059067 15 1 -0.000054638 0.000005004 -0.000061098 16 6 0.000349246 -0.000042260 0.000048620 17 8 0.000985769 0.001108530 0.000487629 18 8 0.000336684 -0.000498088 -0.000045430 19 6 0.000792869 0.000527527 0.000612447 20 1 0.000128579 0.000030861 0.000095271 21 1 0.000052508 0.000061824 0.000048501 22 1 0.000045271 0.000103468 0.000043308 ------------------------------------------------------------------- Cartesian Forces: Max 0.001669317 RMS 0.000376273 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.006714997 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 15.06016 # 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 -1.600407 1.991285 -0.065951 2 6 0 -2.348571 1.099607 -0.725398 3 6 0 0.663345 1.067385 -0.093669 4 6 0 -0.365554 1.551526 0.611155 5 1 0 -1.862139 3.048499 0.011792 6 1 0 -3.280438 1.336360 -1.238513 7 1 0 0.703160 1.108900 -1.190812 8 1 0 -0.387226 1.564610 1.707643 9 6 0 -1.925713 -0.326938 -0.801539 10 8 0 -1.422995 -0.925258 -1.721052 11 8 0 -2.172292 -0.910521 0.420623 12 6 0 -1.658965 -2.252653 0.639179 13 1 0 -0.643252 -2.150646 1.037507 14 1 0 -2.347055 -2.665146 1.384259 15 1 0 -1.665031 -2.834533 -0.288970 16 6 0 1.773186 0.320919 0.527314 17 8 0 1.839531 -0.190018 1.622583 18 8 0 2.774583 0.185823 -0.408974 19 6 0 3.863920 -0.717976 -0.086083 20 1 0 3.557975 -1.724934 -0.386761 21 1 0 4.688743 -0.343019 -0.701011 22 1 0 4.101874 -0.681579 0.983132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337801 0.000000 3 C 2.445185 3.077622 0.000000 4 C 1.475372 2.433713 1.337835 0.000000 5 H 1.091902 2.139684 3.211541 2.199984 0.000000 6 H 2.150891 1.089823 4.115390 3.458918 2.550736 7 H 2.711150 3.087030 1.098650 2.141297 3.433520 8 H 2.190775 3.159556 2.143748 1.096780 2.693177 9 C 2.453787 1.489844 3.024638 2.821068 3.472625 10 O 3.358133 2.438872 3.312373 3.562559 4.357332 11 O 2.997380 2.320572 3.495346 3.059784 3.992139 12 C 4.302517 3.684464 4.117383 4.018143 5.342013 13 H 4.391965 4.071866 3.652736 3.736973 5.437728 14 H 4.933857 4.315556 5.017825 4.722749 5.896147 15 H 4.831401 4.016859 4.548015 4.662229 5.894012 16 C 3.810933 4.377731 1.474646 2.468933 4.573952 17 O 4.409353 4.971553 2.431049 2.986362 5.175422 18 O 4.745301 5.213619 2.309523 3.572991 5.465449 19 C 6.099128 6.504412 3.664867 4.850281 6.854462 20 H 6.365697 6.555913 4.032597 5.208177 7.233404 21 H 6.738373 7.183700 4.308356 5.554907 7.411108 22 H 6.384417 6.906514 4.005229 5.008297 7.101157 6 7 8 9 10 6 H 0.000000 7 H 3.990371 0.000000 8 H 4.135530 3.130120 0.000000 9 C 2.189243 3.020618 3.498698 0.000000 10 O 2.966118 2.989897 4.362134 1.206738 0.000000 11 O 3.004862 3.865618 3.311971 1.376609 2.269016 12 C 4.363017 4.497615 4.162984 2.419753 2.718152 13 H 4.928917 4.171675 3.783882 2.890105 3.117566 14 H 4.874648 5.493471 4.672938 3.228384 3.677506 15 H 4.572474 4.687463 4.997170 2.572687 2.398910 16 C 5.448704 2.172056 2.758137 3.983393 4.101668 17 O 6.060509 3.300563 2.836265 4.480198 4.729117 18 O 6.218934 2.398777 4.046993 4.744450 4.536045 19 C 7.522648 3.814224 5.147804 5.846762 5.537829 20 H 7.540616 4.102083 5.547273 5.674263 5.218225 21 H 8.161927 4.269994 5.933474 6.615239 6.223570 22 H 7.969085 4.413967 5.071715 6.296239 6.155986 11 12 13 14 15 11 O 0.000000 12 C 1.453475 0.000000 13 H 2.063109 1.095784 0.000000 14 H 2.009439 1.094880 1.813254 0.000000 15 H 2.112500 1.095482 1.808666 1.814812 0.000000 16 C 4.134565 4.291323 3.494010 5.160168 4.737567 17 O 4.249535 4.178638 3.217233 4.869349 4.788470 18 O 5.134371 5.167314 4.385543 6.129835 5.370952 19 C 6.060501 5.777845 4.861028 6.673049 5.923704 20 H 5.843894 5.342986 4.456465 6.236176 5.340465 21 H 6.975236 6.762854 5.892379 7.696952 6.837240 22 H 6.303490 5.981124 4.967629 6.759003 6.285749 16 17 18 19 20 16 C 0.000000 17 O 1.210402 0.000000 18 O 1.377563 2.267775 0.000000 19 C 2.413861 2.701191 1.451815 0.000000 20 H 2.864703 3.057202 2.065234 1.094520 0.000000 21 H 3.232656 3.679743 2.007229 1.095016 1.813029 22 H 2.575958 2.401817 2.109988 1.095979 1.805831 21 22 21 H 0.000000 22 H 1.815317 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3951891 0.5669307 0.4999101 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.4993261932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000142 0.000039 0.000063 Rot= 1.000000 -0.000028 0.000042 -0.000024 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219519394698 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.45D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.51D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=1.93D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.30D-06 Max=3.69D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.34D-07 Max=5.59D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.57D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.11D-08 Max=2.11D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.26D-08 NDo= 69 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 0.000199152 -0.000081847 0.000105758 2 6 -0.000181933 0.000120704 0.000295107 3 6 0.000026655 -0.000685826 -0.000213922 4 6 0.000326931 -0.000143556 -0.000176273 5 1 0.000031980 -0.000003482 0.000016779 6 1 -0.000021279 0.000032038 0.000052911 7 1 -0.000027670 -0.000123295 -0.000005135 8 1 0.000063320 0.000039816 -0.000025260 9 6 -0.000573468 0.000024300 -0.000062470 10 8 -0.001636803 0.000056773 -0.000510451 11 8 -0.000185613 -0.000122522 -0.000036599 12 6 -0.000511893 -0.000311256 -0.000535459 13 1 -0.000043050 -0.000059069 -0.000045539 14 1 -0.000049332 -0.000034488 -0.000057532 15 1 -0.000056606 0.000004495 -0.000059746 16 6 0.000344566 -0.000039972 0.000054589 17 8 0.000974557 0.001098595 0.000477419 18 8 0.000326006 -0.000491437 -0.000041348 19 6 0.000773674 0.000524850 0.000587943 20 1 0.000125600 0.000031679 0.000093781 21 1 0.000050114 0.000060706 0.000044999 22 1 0.000045091 0.000102794 0.000040448 ------------------------------------------------------------------- Cartesian Forces: Max 0.001636803 RMS 0.000369572 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.006857481 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 86 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 15.23735 # 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 -1.598519 1.990564 -0.064965 2 6 0 -2.350235 1.100697 -0.722719 3 6 0 0.663638 1.061069 -0.095633 4 6 0 -0.362615 1.550228 0.609587 5 1 0 -1.858613 3.048231 0.013630 6 1 0 -3.283099 1.339948 -1.232997 7 1 0 0.700171 1.095478 -1.193085 8 1 0 -0.380489 1.569055 1.706128 9 6 0 -1.931044 -0.326631 -0.801994 10 8 0 -1.434221 -0.924979 -1.724718 11 8 0 -2.173600 -0.911332 0.420401 12 6 0 -1.663764 -2.255561 0.634248 13 1 0 -0.647754 -2.157252 1.032634 14 1 0 -2.352619 -2.668993 1.378096 15 1 0 -1.671420 -2.834377 -0.295841 16 6 0 1.776368 0.320692 0.527585 17 8 0 1.846310 -0.182533 1.626199 18 8 0 2.776731 0.182534 -0.409350 19 6 0 3.871123 -0.713106 -0.080712 20 1 0 3.571427 -1.723231 -0.376982 21 1 0 4.694564 -0.336252 -0.696322 22 1 0 4.107526 -0.670285 0.988638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337753 0.000000 3 C 2.445865 3.078675 0.000000 4 C 1.475254 2.434698 1.337836 0.000000 5 H 1.092010 2.139344 3.212866 2.199361 0.000000 6 H 2.150677 1.089889 4.116807 3.459561 2.549798 7 H 2.712528 3.086462 1.098599 2.141480 3.437555 8 H 2.190442 3.162050 2.143500 1.096848 2.690234 9 C 2.454217 1.489722 3.026059 2.824028 3.472778 10 O 3.358894 2.438533 3.316522 3.567067 4.357564 11 O 2.997883 2.320816 3.493791 3.061820 3.992847 12 C 4.303805 3.684708 4.116984 4.022142 5.343533 13 H 4.394662 4.073566 3.653809 3.742416 5.440736 14 H 4.935845 4.315552 5.018271 4.727848 5.898514 15 H 4.831012 4.015946 4.546106 4.664497 5.893717 16 C 3.811752 4.381841 1.474696 2.468548 4.573479 17 O 4.410128 4.977458 2.431041 2.985851 5.173458 18 O 4.746619 5.217950 2.309849 3.572717 5.466036 19 C 6.101399 6.512093 3.665499 4.850127 6.854666 20 H 6.373224 6.569642 4.035682 5.212057 7.239115 21 H 6.739108 7.189904 4.308329 5.553310 7.409648 22 H 6.383506 6.911426 4.004197 5.005649 7.097382 6 7 8 9 10 6 H 0.000000 7 H 3.990964 0.000000 8 H 4.137160 3.130101 0.000000 9 C 2.188905 3.016395 3.505499 0.000000 10 O 2.964799 2.986723 4.370499 1.206761 0.000000 11 O 3.005491 3.858651 3.319739 1.376575 2.269009 12 C 4.363088 4.489632 4.174136 2.419711 2.718061 13 H 4.930369 4.165450 3.796102 2.892034 3.120899 14 H 4.873932 5.486505 4.685932 3.227565 3.675934 15 H 4.571735 4.676885 5.006456 2.571455 2.396612 16 C 5.453140 2.172372 2.756702 3.991455 4.114906 17 O 6.066612 3.300804 2.834270 4.492803 4.747815 18 O 6.224110 2.399960 4.045457 4.751480 4.548505 19 C 7.531645 3.816187 5.145606 5.859586 5.558266 20 H 7.556478 4.105516 5.549427 5.692830 5.245009 21 H 8.169502 4.272212 5.929428 6.626457 6.242292 22 H 7.974838 4.414511 5.066727 6.307836 6.175608 11 12 13 14 15 11 O 0.000000 12 C 1.453484 0.000000 13 H 2.062850 1.095743 0.000000 14 H 2.009626 1.094878 1.813226 0.000000 15 H 2.112650 1.095515 1.808656 1.814787 0.000000 16 C 4.139037 4.299182 3.503091 5.168184 4.745497 17 O 4.259668 4.195477 3.236076 4.886209 4.806343 18 O 5.137199 5.172176 4.391015 6.134852 5.375936 19 C 6.068697 5.790104 4.872919 6.684952 5.938506 20 H 5.856650 5.358469 4.469550 6.250527 5.359914 21 H 6.982082 6.773662 5.903023 7.707638 6.850311 22 H 6.311383 5.995539 4.982539 6.773477 6.303127 16 17 18 19 20 16 C 0.000000 17 O 1.210404 0.000000 18 O 1.377556 2.267689 0.000000 19 C 2.413869 2.700911 1.451850 0.000000 20 H 2.866723 3.059823 2.065075 1.094508 0.000000 21 H 3.231933 3.678353 2.007380 1.095011 1.813043 22 H 2.574666 2.399476 2.110139 1.096006 1.805829 21 22 21 H 0.000000 22 H 1.815291 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3960232 0.5650730 0.4985697 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.3395315091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000136 0.000039 0.000058 Rot= 1.000000 -0.000028 0.000042 -0.000023 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219668253641 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.45D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.51D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=1.93D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.30D-06 Max=3.68D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.31D-07 Max=5.56D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.57D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.11D-08 Max=2.11D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.26D-08 NDo= 69 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 0.000199248 -0.000082958 0.000102338 2 6 -0.000168543 0.000116208 0.000283133 3 6 0.000028338 -0.000672294 -0.000197298 4 6 0.000320342 -0.000143076 -0.000167321 5 1 0.000031647 -0.000003665 0.000016108 6 1 -0.000019578 0.000031351 0.000050740 7 1 -0.000026665 -0.000120574 -0.000003309 8 1 0.000061740 0.000038638 -0.000024807 9 6 -0.000557667 0.000021651 -0.000063083 10 8 -0.001604243 0.000050246 -0.000495810 11 8 -0.000180638 -0.000120000 -0.000039407 12 6 -0.000520764 -0.000308939 -0.000526931 13 1 -0.000043758 -0.000059490 -0.000045784 14 1 -0.000050077 -0.000032909 -0.000055956 15 1 -0.000058426 0.000004005 -0.000058363 16 6 0.000340106 -0.000037428 0.000060333 17 8 0.000963165 0.001088629 0.000467062 18 8 0.000315948 -0.000484587 -0.000037124 19 6 0.000754578 0.000521286 0.000563959 20 1 0.000122592 0.000032421 0.000092273 21 1 0.000047786 0.000059462 0.000041607 22 1 0.000044870 0.000102022 0.000037640 ------------------------------------------------------------------- Cartesian Forces: Max 0.001604243 RMS 0.000362912 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.006998644 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 87 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 15.41454 # 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 -1.596597 1.989818 -0.063992 2 6 0 -2.351807 1.101766 -0.720101 3 6 0 0.663953 1.054765 -0.097479 4 6 0 -0.359682 1.548909 0.608073 5 1 0 -1.855059 3.047935 0.015429 6 1 0 -3.285612 1.343526 -1.227612 7 1 0 0.697235 1.082105 -1.195182 8 1 0 -0.373800 1.573452 1.704623 9 6 0 -1.936327 -0.326344 -0.802462 10 8 0 -1.445428 -0.924740 -1.728350 11 8 0 -2.174902 -0.912140 0.420154 12 6 0 -1.668734 -2.258501 0.629307 13 1 0 -0.652389 -2.164023 1.027653 14 1 0 -2.358361 -2.672734 1.371990 15 1 0 -1.678129 -2.834280 -0.302689 16 6 0 1.779567 0.320485 0.527911 17 8 0 1.853136 -0.174978 1.629812 18 8 0 2.778851 0.179232 -0.409704 19 6 0 3.878281 -0.708181 -0.075464 20 1 0 3.584795 -1.721437 -0.367182 21 1 0 4.700234 -0.329491 -0.691926 22 1 0 4.113263 -0.658867 0.993947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337706 0.000000 3 C 2.446534 3.079720 0.000000 4 C 1.475137 2.435681 1.337838 0.000000 5 H 1.092118 2.139004 3.214171 2.198740 0.000000 6 H 2.150459 1.089957 4.118208 3.460200 2.548851 7 H 2.713890 3.085895 1.098548 2.141660 3.441551 8 H 2.190113 3.164536 2.143254 1.096916 2.687305 9 C 2.454661 1.489600 3.027527 2.827012 3.472940 10 O 3.359700 2.438199 3.320793 3.571646 4.357833 11 O 2.998366 2.321056 3.492242 3.063838 3.993533 12 C 4.305123 3.684955 4.116719 4.026219 5.345076 13 H 4.397456 4.075298 3.655034 3.748012 5.443852 14 H 4.937785 4.315523 5.018761 4.732923 5.900816 15 H 4.830688 4.015039 4.544461 4.666919 5.893468 16 C 3.812546 4.385908 1.474746 2.468165 4.572978 17 O 4.410892 4.983344 2.431041 2.985348 5.171471 18 O 4.747871 5.222171 2.310159 3.572433 5.466564 19 C 6.103574 6.519621 3.666111 4.849949 6.854769 20 H 6.380608 6.583181 4.038732 5.215859 7.244675 21 H 6.739702 7.195872 4.308259 5.551679 7.408052 22 H 6.382575 6.916280 4.003185 5.003040 7.093571 6 7 8 9 10 6 H 0.000000 7 H 3.991548 0.000000 8 H 4.138783 3.130081 0.000000 9 C 2.188559 3.012243 3.512292 0.000000 10 O 2.963451 2.983739 4.378887 1.206784 0.000000 11 O 3.006134 3.851688 3.327462 1.376541 2.269000 12 C 4.363146 4.481765 4.185335 2.419669 2.717964 13 H 4.931834 4.159307 3.808494 2.893939 3.124146 14 H 4.873199 5.479585 4.698853 3.226747 3.674375 15 H 4.570946 4.666580 5.015843 2.570249 2.394369 16 C 5.457519 2.172684 2.755280 3.999519 4.128183 17 O 6.072681 3.301054 2.832286 4.505430 4.766542 18 O 6.229146 2.401100 4.043938 4.758442 4.560933 19 C 7.540445 3.818108 5.143418 5.872307 5.578603 20 H 7.572109 4.108946 5.551499 5.711265 5.271684 21 H 8.176777 4.274327 5.925408 6.637483 6.260804 22 H 7.980492 4.415033 5.061822 6.319430 6.195211 11 12 13 14 15 11 O 0.000000 12 C 1.453492 0.000000 13 H 2.062599 1.095702 0.000000 14 H 2.009810 1.094875 1.813200 0.000000 15 H 2.112796 1.095548 1.808645 1.814762 0.000000 16 C 4.143526 4.307230 3.512397 5.176319 4.753746 17 O 4.269867 4.212558 3.255234 4.903260 4.824549 18 O 5.139983 5.177170 4.396617 6.139958 5.381206 19 C 6.076863 5.802548 4.885009 6.697036 5.953622 20 H 5.869325 5.374104 4.482764 6.265045 5.379679 21 H 6.988827 6.784577 5.913800 7.718439 6.863599 22 H 6.319368 6.010265 4.997806 6.788261 6.320911 16 17 18 19 20 16 C 0.000000 17 O 1.210406 0.000000 18 O 1.377549 2.267607 0.000000 19 C 2.413879 2.700645 1.451883 0.000000 20 H 2.868708 3.062379 2.064920 1.094496 0.000000 21 H 3.231217 3.676998 2.007526 1.095006 1.813057 22 H 2.573413 2.397217 2.110285 1.096033 1.805826 21 22 21 H 0.000000 22 H 1.815266 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3968471 0.5632222 0.4972320 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.1796444883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000129 0.000040 0.000053 Rot= 1.000000 -0.000028 0.000041 -0.000023 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219814368658 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.45D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.52D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=1.93D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.29D-06 Max=3.68D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.28D-07 Max=5.53D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.56D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.12D-08 Max=2.11D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.25D-08 NDo= 69 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 0.000199088 -0.000084167 0.000099054 2 6 -0.000155865 0.000111739 0.000271478 3 6 0.000030355 -0.000658284 -0.000181217 4 6 0.000313670 -0.000142867 -0.000158552 5 1 0.000031305 -0.000003852 0.000015467 6 1 -0.000017961 0.000030669 0.000048631 7 1 -0.000025604 -0.000117753 -0.000001587 8 1 0.000060132 0.000037368 -0.000024313 9 6 -0.000542343 0.000019040 -0.000063709 10 8 -0.001571652 0.000044213 -0.000481419 11 8 -0.000176491 -0.000117909 -0.000042359 12 6 -0.000528596 -0.000306247 -0.000518213 13 1 -0.000044394 -0.000059761 -0.000046020 14 1 -0.000050677 -0.000031364 -0.000054344 15 1 -0.000060106 0.000003534 -0.000056954 16 6 0.000335819 -0.000034639 0.000065814 17 8 0.000951572 0.001078605 0.000456553 18 8 0.000306466 -0.000477550 -0.000032789 19 6 0.000735593 0.000516879 0.000540514 20 1 0.000119559 0.000033090 0.000090749 21 1 0.000045525 0.000058100 0.000038329 22 1 0.000044605 0.000101155 0.000034886 ------------------------------------------------------------------- Cartesian Forces: Max 0.001571652 RMS 0.000356288 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.007138938 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 88 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 15.59173 # 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 -1.594642 1.989044 -0.063033 2 6 0 -2.353289 1.102815 -0.717543 3 6 0 0.664292 1.048478 -0.099209 4 6 0 -0.356758 1.547566 0.606613 5 1 0 -1.851476 3.047609 0.017189 6 1 0 -3.287980 1.347094 -1.222356 7 1 0 0.694359 1.068796 -1.197106 8 1 0 -0.367162 1.577787 1.703130 9 6 0 -1.941565 -0.326077 -0.802944 10 8 0 -1.456614 -0.924538 -1.731949 11 8 0 -2.176202 -0.912948 0.419881 12 6 0 -1.673870 -2.261471 0.624357 13 1 0 -0.657153 -2.170950 1.022562 14 1 0 -2.364270 -2.676369 1.365947 15 1 0 -1.685153 -2.834242 -0.309508 16 6 0 1.782785 0.320302 0.528290 17 8 0 1.860008 -0.167351 1.633423 18 8 0 2.780944 0.175917 -0.410037 19 6 0 3.885392 -0.703207 -0.070339 20 1 0 3.598072 -1.719554 -0.357363 21 1 0 4.705756 -0.322750 -0.687822 22 1 0 4.119082 -0.647330 0.999059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337659 0.000000 3 C 2.447193 3.080760 0.000000 4 C 1.475020 2.436664 1.337840 0.000000 5 H 1.092227 2.138661 3.215456 2.198120 0.000000 6 H 2.150239 1.090026 4.119598 3.460836 2.547896 7 H 2.715236 3.085336 1.098496 2.141838 3.445503 8 H 2.189788 3.167011 2.143011 1.096983 2.684392 9 C 2.455119 1.489478 3.029049 2.830018 3.473110 10 O 3.360549 2.437869 3.325187 3.576290 4.358136 11 O 2.998829 2.321292 3.490709 3.065840 3.994199 12 C 4.306467 3.685204 4.116591 4.030368 5.346638 13 H 4.400336 4.077056 3.656407 3.753747 5.447068 14 H 4.939674 4.315470 5.019298 4.737965 5.903053 15 H 4.830427 4.014139 4.543086 4.669491 5.893265 16 C 3.813315 4.389936 1.474796 2.467783 4.572448 17 O 4.411644 4.989212 2.431048 2.984850 5.169458 18 O 4.749063 5.226285 2.310454 3.572139 5.467034 19 C 6.105656 6.527000 3.666704 4.849750 6.854775 20 H 6.387848 6.596529 4.041746 5.219578 7.250083 21 H 6.740160 7.201613 4.308151 5.550017 7.406325 22 H 6.381626 6.921078 4.002192 5.000473 7.089726 6 7 8 9 10 6 H 0.000000 7 H 3.992132 0.000000 8 H 4.140395 3.130060 0.000000 9 C 2.188205 3.008177 3.519070 0.000000 10 O 2.962077 2.980960 4.387289 1.206806 0.000000 11 O 3.006790 3.844747 3.335133 1.376508 2.268989 12 C 4.363192 4.474027 4.196564 2.419628 2.717861 13 H 4.933310 4.153248 3.821034 2.895815 3.127301 14 H 4.872454 5.472724 4.711685 3.225932 3.672833 15 H 4.570111 4.656566 5.025318 2.569069 2.392182 16 C 5.461843 2.172995 2.753869 4.007589 4.141499 17 O 6.078717 3.301316 2.830310 4.518078 4.785293 18 O 6.234049 2.402196 4.042437 4.765340 4.573330 19 C 7.549049 3.819985 5.141240 5.884926 5.598835 20 H 7.587507 4.112372 5.553483 5.729563 5.298244 21 H 8.183760 4.276339 5.921418 6.648318 6.279104 22 H 7.986050 4.415536 5.057001 6.331024 6.214791 11 12 13 14 15 11 O 0.000000 12 C 1.453500 0.000000 13 H 2.062354 1.095662 0.000000 14 H 2.009991 1.094873 1.813176 0.000000 15 H 2.112938 1.095581 1.808633 1.814738 0.000000 16 C 4.148040 4.315466 3.521923 5.184570 4.762315 17 O 4.280138 4.229876 3.274700 4.920491 4.843083 18 O 5.142731 5.182297 4.402345 6.145151 5.386760 19 C 6.085000 5.815169 4.897287 6.709288 5.969044 20 H 5.881918 5.389882 4.496097 6.279714 5.399749 21 H 6.995475 6.795593 5.924698 7.729343 6.877094 22 H 6.327448 6.025293 5.013422 6.803342 6.339092 16 17 18 19 20 16 C 0.000000 17 O 1.210407 0.000000 18 O 1.377544 2.267528 0.000000 19 C 2.413894 2.700394 1.451915 0.000000 20 H 2.870655 3.064869 2.064771 1.094484 0.000000 21 H 3.230511 3.675677 2.007668 1.095002 1.813071 22 H 2.572201 2.395040 2.110426 1.096059 1.805822 21 22 21 H 0.000000 22 H 1.815242 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3976620 0.5613780 0.4958965 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.0196426224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000123 0.000040 0.000048 Rot= 1.000000 -0.000028 0.000040 -0.000022 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219957749359 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.45D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.52D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=1.94D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.28D-06 Max=3.67D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.25D-07 Max=5.50D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.56D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.12D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.25D-08 NDo= 69 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 0.000198678 -0.000085452 0.000095916 2 6 -0.000143859 0.000107285 0.000260135 3 6 0.000032658 -0.000643812 -0.000165694 4 6 0.000306917 -0.000142893 -0.000149956 5 1 0.000030955 -0.000004046 0.000014857 6 1 -0.000016422 0.000029991 0.000046584 7 1 -0.000024496 -0.000114839 0.000000024 8 1 0.000058497 0.000036015 -0.000023777 9 6 -0.000527469 0.000016481 -0.000064341 10 8 -0.001539034 0.000038635 -0.000467277 11 8 -0.000173068 -0.000116201 -0.000045418 12 6 -0.000535435 -0.000303214 -0.000509319 13 1 -0.000044965 -0.000059893 -0.000046244 14 1 -0.000051140 -0.000029851 -0.000052704 15 1 -0.000061652 0.000003084 -0.000055524 16 6 0.000331692 -0.000031632 0.000071035 17 8 0.000939760 0.001068498 0.000445878 18 8 0.000297518 -0.000470338 -0.000028375 19 6 0.000716729 0.000511669 0.000517628 20 1 0.000116508 0.000033688 0.000089214 21 1 0.000043328 0.000056625 0.000035169 22 1 0.000044299 0.000100199 0.000032186 ------------------------------------------------------------------- Cartesian Forces: Max 0.001539034 RMS 0.000349694 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.007279511 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 89 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 15.76892 # 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 -1.592654 1.988240 -0.062086 2 6 0 -2.354685 1.103842 -0.715044 3 6 0 0.664660 1.042216 -0.100823 4 6 0 -0.353843 1.546195 0.605208 5 1 0 -1.847863 3.047252 0.018913 6 1 0 -3.290209 1.350651 -1.217228 7 1 0 0.691552 1.055563 -1.198858 8 1 0 -0.360583 1.582049 1.701651 9 6 0 -1.946759 -0.325830 -0.803442 10 8 0 -1.467776 -0.924372 -1.735514 11 8 0 -2.177504 -0.913758 0.419579 12 6 0 -1.679171 -2.264469 0.619399 13 1 0 -0.662045 -2.178023 1.017358 14 1 0 -2.370338 -2.679897 1.359973 15 1 0 -1.692489 -2.834262 -0.316297 16 6 0 1.786023 0.320145 0.528724 17 8 0 1.866926 -0.159650 1.637028 18 8 0 2.783015 0.172590 -0.410346 19 6 0 3.892455 -0.698191 -0.065338 20 1 0 3.611251 -1.717585 -0.347523 21 1 0 4.711130 -0.316043 -0.684009 22 1 0 4.124982 -0.635682 1.003972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337612 0.000000 3 C 2.447842 3.081802 0.000000 4 C 1.474903 2.437644 1.337842 0.000000 5 H 1.092336 2.138318 3.216718 2.197501 0.000000 6 H 2.150015 1.090096 4.120980 3.461467 2.546932 7 H 2.716567 3.084796 1.098445 2.142014 3.449409 8 H 2.189466 3.169470 2.142768 1.097050 2.681498 9 C 2.455589 1.489355 3.030631 2.833046 3.473288 10 O 3.361438 2.437543 3.329709 3.580995 4.358472 11 O 2.999274 2.321524 3.489204 3.067827 3.994846 12 C 4.307835 3.685455 4.116604 4.034583 5.348217 13 H 4.403292 4.078834 3.657925 3.759608 5.450372 14 H 4.941512 4.315393 5.019886 4.742971 5.905222 15 H 4.830230 4.013249 4.541989 4.672210 5.893108 16 C 3.814061 4.393928 1.474847 2.467402 4.571887 17 O 4.412383 4.995063 2.431061 2.984355 5.167415 18 O 4.750195 5.230299 2.310732 3.571836 5.467447 19 C 6.107646 6.534232 3.667279 4.849529 6.854684 20 H 6.394940 6.609684 4.044721 5.223210 7.255335 21 H 6.740490 7.207134 4.308004 5.548329 7.404475 22 H 6.380659 6.925824 4.001218 4.997946 7.085847 6 7 8 9 10 6 H 0.000000 7 H 3.992723 0.000000 8 H 4.141994 3.130037 0.000000 9 C 2.187845 3.004211 3.525826 0.000000 10 O 2.960677 2.978396 4.395694 1.206829 0.000000 11 O 3.007457 3.837844 3.342748 1.376475 2.268977 12 C 4.363225 4.466430 4.207808 2.419587 2.717750 13 H 4.934791 4.147279 3.833703 2.897658 3.130359 14 H 4.871698 5.465935 4.724409 3.225122 3.671311 15 H 4.569232 4.646860 5.034868 2.567917 2.390054 16 C 5.466116 2.173303 2.752468 4.015670 4.154853 17 O 6.084721 3.301590 2.828337 4.530751 4.804069 18 O 6.238825 2.403250 4.040954 4.772180 4.585697 19 C 7.557463 3.821818 5.139073 5.897445 5.618960 20 H 7.602671 4.115795 5.555373 5.747723 5.324681 21 H 8.190459 4.278245 5.917465 6.658967 6.297190 22 H 7.991514 4.416018 5.052264 6.342617 6.234346 11 12 13 14 15 11 O 0.000000 12 C 1.453508 0.000000 13 H 2.062116 1.095623 0.000000 14 H 2.010167 1.094871 1.813154 0.000000 15 H 2.113076 1.095613 1.808618 1.814714 0.000000 16 C 4.152587 4.323890 3.531663 5.192934 4.771205 17 O 4.290487 4.247427 3.294467 4.937895 4.861941 18 O 5.145452 5.187556 4.408192 6.150427 5.392601 19 C 6.093112 5.827958 4.909745 6.721699 5.984762 20 H 5.894427 5.405792 4.509541 6.294521 5.420112 21 H 7.002032 6.806701 5.935708 7.740339 6.890790 22 H 6.335627 6.040616 5.029376 6.818705 6.357660 16 17 18 19 20 16 C 0.000000 17 O 1.210408 0.000000 18 O 1.377540 2.267453 0.000000 19 C 2.413911 2.700155 1.451945 0.000000 20 H 2.872562 3.067291 2.064627 1.094472 0.000000 21 H 3.229815 3.674393 2.007805 1.094998 1.813085 22 H 2.571030 2.392944 2.110563 1.096084 1.805817 21 22 21 H 0.000000 22 H 1.815218 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3984691 0.5595400 0.4945630 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.8595042765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000117 0.000041 0.000044 Rot= 1.000000 -0.000028 0.000039 -0.000021 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220098404293 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.46D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.52D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.94D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.28D-06 Max=3.66D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.23D-07 Max=5.47D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.55D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.12D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.25D-08 NDo= 69 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 0.000198015 -0.000086802 0.000092929 2 6 -0.000132490 0.000102850 0.000249102 3 6 0.000035221 -0.000628904 -0.000150737 4 6 0.000300080 -0.000143123 -0.000141522 5 1 0.000030595 -0.000004242 0.000014276 6 1 -0.000014956 0.000029316 0.000044595 7 1 -0.000023343 -0.000111842 0.000001527 8 1 0.000056839 0.000034590 -0.000023198 9 6 -0.000513002 0.000013971 -0.000064965 10 8 -0.001506400 0.000033481 -0.000453392 11 8 -0.000170282 -0.000114824 -0.000048542 12 6 -0.000541323 -0.000299873 -0.000500271 13 1 -0.000045471 -0.000059899 -0.000046454 14 1 -0.000051472 -0.000028374 -0.000051041 15 1 -0.000063070 0.000002658 -0.000054073 16 6 0.000327694 -0.000028416 0.000075977 17 8 0.000927717 0.001058280 0.000435042 18 8 0.000289061 -0.000462961 -0.000023905 19 6 0.000697996 0.000505694 0.000495314 20 1 0.000113443 0.000034217 0.000087671 21 1 0.000041196 0.000055048 0.000032127 22 1 0.000043951 0.000099157 0.000029541 ------------------------------------------------------------------- Cartesian Forces: Max 0.001506400 RMS 0.000343127 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.007420280 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 90 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 15.94611 # 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 -1.590636 1.987405 -0.061150 2 6 0 -2.355996 1.104846 -0.712604 3 6 0 0.665059 1.035982 -0.102323 4 6 0 -0.350937 1.544793 0.603858 5 1 0 -1.844223 3.046861 0.020603 6 1 0 -3.292300 1.354197 -1.212227 7 1 0 0.688821 1.042422 -1.200440 8 1 0 -0.354065 1.586225 1.700188 9 6 0 -1.951911 -0.325603 -0.803954 10 8 0 -1.478913 -0.924240 -1.739047 11 8 0 -2.178814 -0.914572 0.419248 12 6 0 -1.684631 -2.267493 0.614434 13 1 0 -0.667060 -2.185233 1.012038 14 1 0 -2.376557 -2.683318 1.354074 15 1 0 -1.700134 -2.834342 -0.323051 16 6 0 1.789284 0.320017 0.529210 17 8 0 1.873891 -0.151874 1.640627 18 8 0 2.785065 0.169252 -0.410630 19 6 0 3.899468 -0.693138 -0.060459 20 1 0 3.624328 -1.715536 -0.337665 21 1 0 4.716360 -0.309384 -0.680485 22 1 0 4.130960 -0.623926 1.008688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337565 0.000000 3 C 2.448481 3.082849 0.000000 4 C 1.474786 2.438624 1.337844 0.000000 5 H 1.092445 2.137973 3.217955 2.196884 0.000000 6 H 2.149788 1.090167 4.122358 3.462095 2.545960 7 H 2.717886 3.084282 1.098394 2.142188 3.453265 8 H 2.189147 3.171911 2.142527 1.097117 2.678625 9 C 2.456071 1.489233 3.032281 2.836094 3.473472 10 O 3.362365 2.437222 3.334359 3.585757 4.358838 11 O 2.999702 2.321753 3.487737 3.069803 3.995476 12 C 4.309224 3.685707 4.116762 4.038858 5.349810 13 H 4.406317 4.080627 3.659586 3.765585 5.453757 14 H 4.943297 4.315295 5.020529 4.747934 5.907324 15 H 4.830096 4.012370 4.541175 4.675073 5.892997 16 C 3.814783 4.397887 1.474898 2.467022 4.571295 17 O 4.413106 5.000898 2.431080 2.983861 5.165341 18 O 4.751272 5.234218 2.310996 3.571528 5.467806 19 C 6.109546 6.541320 3.667835 4.849288 6.854498 20 H 6.401881 6.622644 4.047656 5.226753 7.260429 21 H 6.740698 7.212440 4.307821 5.546621 7.402510 22 H 6.379677 6.930520 4.000265 4.995461 7.081935 6 7 8 9 10 6 H 0.000000 7 H 3.993328 0.000000 8 H 4.143576 3.130012 0.000000 9 C 2.187478 3.000360 3.532552 0.000000 10 O 2.959254 2.976059 4.404095 1.206852 0.000000 11 O 3.008135 3.830998 3.350299 1.376442 2.268963 12 C 4.363247 4.458989 4.219053 2.419546 2.717632 13 H 4.936274 4.141404 3.846480 2.899464 3.133317 14 H 4.870935 5.459232 4.737010 3.224318 3.669811 15 H 4.568313 4.637479 5.044483 2.566794 2.387985 16 C 5.470341 2.173609 2.751076 4.023766 4.168247 17 O 6.090694 3.301877 2.826362 4.543447 4.822866 18 O 6.243478 2.404260 4.039493 4.778967 4.598035 19 C 7.565691 3.823608 5.136917 5.909865 5.638976 20 H 7.617602 4.119212 5.557165 5.765741 5.350990 21 H 8.196882 4.280046 5.913556 6.669433 6.315062 22 H 7.996889 4.416479 5.047612 6.354210 6.253872 11 12 13 14 15 11 O 0.000000 12 C 1.453516 0.000000 13 H 2.061886 1.095585 0.000000 14 H 2.010339 1.094869 1.813134 0.000000 15 H 2.113210 1.095644 1.808603 1.814691 0.000000 16 C 4.157175 4.332501 3.541614 5.201409 4.780415 17 O 4.300917 4.265207 3.314529 4.955464 4.881118 18 O 5.148152 5.192944 4.414154 6.155784 5.398728 19 C 6.101202 5.840911 4.922375 6.734256 6.000771 20 H 5.906853 5.421826 4.523088 6.309453 5.440757 21 H 7.008501 6.817895 5.946819 7.751416 6.904677 22 H 6.343908 6.056224 5.045661 6.834337 6.376608 16 17 18 19 20 16 C 0.000000 17 O 1.210408 0.000000 18 O 1.377537 2.267381 0.000000 19 C 2.413932 2.699930 1.451975 0.000000 20 H 2.874427 3.069643 2.064489 1.094461 0.000000 21 H 3.229130 3.673146 2.007937 1.094994 1.813098 22 H 2.569898 2.390929 2.110694 1.096109 1.805812 21 22 21 H 0.000000 22 H 1.815196 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3992693 0.5577079 0.4932313 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.6992084910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000111 0.000041 0.000039 Rot= 1.000000 -0.000028 0.000038 -0.000021 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220236341379 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.46D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.53D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.94D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.27D-06 Max=3.66D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.20D-07 Max=5.43D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.55D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.12D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.24D-08 NDo= 69 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 0.000197104 -0.000088198 0.000090095 2 6 -0.000121727 0.000098433 0.000238376 3 6 0.000038003 -0.000613587 -0.000136356 4 6 0.000293169 -0.000143521 -0.000133240 5 1 0.000030225 -0.000004441 0.000013726 6 1 -0.000013560 0.000028642 0.000042664 7 1 -0.000022155 -0.000108768 0.000002919 8 1 0.000055160 0.000033100 -0.000022577 9 6 -0.000498912 0.000011519 -0.000065582 10 8 -0.001473763 0.000028713 -0.000439763 11 8 -0.000168046 -0.000113739 -0.000051697 12 6 -0.000546300 -0.000296253 -0.000491088 13 1 -0.000045917 -0.000059791 -0.000046650 14 1 -0.000051682 -0.000026932 -0.000049360 15 1 -0.000064366 0.000002256 -0.000052604 16 6 0.000323813 -0.000025017 0.000080635 17 8 0.000915430 0.001047931 0.000424043 18 8 0.000281060 -0.000455429 -0.000019409 19 6 0.000679404 0.000498995 0.000473586 20 1 0.000110370 0.000034677 0.000086124 21 1 0.000039128 0.000053374 0.000029207 22 1 0.000043562 0.000098035 0.000026949 ------------------------------------------------------------------- Cartesian Forces: Max 0.001473763 RMS 0.000336585 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.007562500 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 91 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 16.12331 # 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 -1.588589 1.986538 -0.060224 2 6 0 -2.357226 1.105827 -0.710223 3 6 0 0.665492 1.029784 -0.103708 4 6 0 -0.348043 1.543357 0.602565 5 1 0 -1.840554 3.046437 0.022262 6 1 0 -3.294258 1.357732 -1.207351 7 1 0 0.686174 1.029385 -1.201855 8 1 0 -0.347615 1.590303 1.698743 9 6 0 -1.957022 -0.325397 -0.804483 10 8 0 -1.490024 -0.924141 -1.742547 11 8 0 -2.180135 -0.915394 0.418885 12 6 0 -1.690249 -2.270540 0.609465 13 1 0 -0.672198 -2.192571 1.006598 14 1 0 -2.382917 -2.686632 1.348256 15 1 0 -1.708085 -2.834480 -0.329767 16 6 0 1.792570 0.319921 0.529748 17 8 0 1.880901 -0.144021 1.644217 18 8 0 2.787098 0.165904 -0.410888 19 6 0 3.906431 -0.688054 -0.055701 20 1 0 3.637295 -1.713410 -0.327787 21 1 0 4.721447 -0.302784 -0.677249 22 1 0 4.137015 -0.612070 1.013207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337518 0.000000 3 C 2.449112 3.083904 0.000000 4 C 1.474670 2.439602 1.337846 0.000000 5 H 1.092555 2.137627 3.219165 2.196267 0.000000 6 H 2.149559 1.090239 4.123735 3.462720 2.544980 7 H 2.719192 3.083801 1.098342 2.142359 3.457067 8 H 2.188831 3.174330 2.142288 1.097183 2.675777 9 C 2.456564 1.489111 3.034004 2.839161 3.473663 10 O 3.363328 2.436904 3.339141 3.590573 4.359232 11 O 3.000113 2.321978 3.486318 3.071767 3.996089 12 C 4.310630 3.685959 4.117071 4.043189 5.351415 13 H 4.409403 4.082429 3.661388 3.771667 5.457213 14 H 4.945027 4.315176 5.021230 4.752849 5.909357 15 H 4.830026 4.011503 4.540650 4.678078 5.892933 16 C 3.815483 4.401815 1.474949 2.466641 4.570669 17 O 4.413814 5.006718 2.431106 2.983366 5.163234 18 O 4.752294 5.238046 2.311246 3.571214 5.468112 19 C 6.111359 6.548268 3.668373 4.849027 6.854221 20 H 6.408671 6.635408 4.050548 5.230201 7.265363 21 H 6.740791 7.217540 4.307604 5.544898 7.400436 22 H 6.378679 6.935167 3.999331 4.993019 7.077992 6 7 8 9 10 6 H 0.000000 7 H 3.993955 0.000000 8 H 4.145139 3.129987 0.000000 9 C 2.187104 2.996635 3.539243 0.000000 10 O 2.957810 2.973961 4.412483 1.206875 0.000000 11 O 3.008823 3.824224 3.357780 1.376410 2.268947 12 C 4.363258 4.451716 4.230285 2.419504 2.717507 13 H 4.937755 4.135630 3.859347 2.901229 3.136169 14 H 4.870170 5.452629 4.749471 3.223523 3.668338 15 H 4.567356 4.628441 5.054151 2.565701 2.385979 16 C 5.474520 2.173914 2.749692 4.031879 4.181679 17 O 6.096635 3.302178 2.824382 4.556169 4.841683 18 O 6.248015 2.405226 4.038054 4.785705 4.610346 19 C 7.573735 3.825353 5.134773 5.922186 5.658880 20 H 7.632298 4.122625 5.558854 5.783615 5.377164 21 H 8.203038 4.281742 5.909696 6.679719 6.332718 22 H 8.002175 4.416919 5.043046 6.365804 6.273367 11 12 13 14 15 11 O 0.000000 12 C 1.453523 0.000000 13 H 2.061665 1.095547 0.000000 14 H 2.010506 1.094867 1.813116 0.000000 15 H 2.113340 1.095675 1.808586 1.814668 0.000000 16 C 4.161811 4.341299 3.551772 5.209991 4.789948 17 O 4.311434 4.283213 3.334880 4.973189 4.900612 18 O 5.150838 5.198463 4.420226 6.161218 5.405141 19 C 6.109272 5.854020 4.935169 6.746949 6.017063 20 H 5.919192 5.437974 4.536728 6.324495 5.461674 21 H 7.014886 6.829169 5.958023 7.762564 6.918750 22 H 6.352291 6.072111 5.062267 6.850225 6.395926 16 17 18 19 20 16 C 0.000000 17 O 1.210407 0.000000 18 O 1.377535 2.267311 0.000000 19 C 2.413955 2.699717 1.452002 0.000000 20 H 2.876250 3.071922 2.064356 1.094449 0.000000 21 H 3.228456 3.671936 2.008065 1.094991 1.813112 22 H 2.568806 2.388995 2.110821 1.096132 1.805805 21 22 21 H 0.000000 22 H 1.815175 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4000636 0.5558813 0.4919010 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.5387352755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000105 0.000041 0.000034 Rot= 1.000000 -0.000028 0.000038 -0.000020 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220371568164 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.46D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.53D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.95D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.26D-06 Max=3.65D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.17D-07 Max=5.40D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.55D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.12D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.24D-08 NDo= 69 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 0.000195951 -0.000089628 0.000087418 2 6 -0.000111538 0.000094045 0.000227952 3 6 0.000040983 -0.000597898 -0.000122555 4 6 0.000286181 -0.000144052 -0.000125105 5 1 0.000029841 -0.000004642 0.000013206 6 1 -0.000012232 0.000027971 0.000040790 7 1 -0.000020936 -0.000105627 0.000004200 8 1 0.000053463 0.000031557 -0.000021912 9 6 -0.000485168 0.000009118 -0.000066178 10 8 -0.001441133 0.000024305 -0.000426392 11 8 -0.000166282 -0.000112902 -0.000054851 12 6 -0.000550405 -0.000292386 -0.000481787 13 1 -0.000046306 -0.000059575 -0.000046830 14 1 -0.000051775 -0.000025527 -0.000047666 15 1 -0.000065544 0.000001880 -0.000051121 16 6 0.000320018 -0.000021451 0.000085000 17 8 0.000902895 0.001037433 0.000412883 18 8 0.000273480 -0.000447749 -0.000014904 19 6 0.000660960 0.000491609 0.000452456 20 1 0.000107292 0.000035074 0.000084575 21 1 0.000037123 0.000051610 0.000026409 22 1 0.000043133 0.000096835 0.000024412 ------------------------------------------------------------------- Cartesian Forces: Max 0.001441133 RMS 0.000330064 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007706888 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 92 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 16.30050 # 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 -1.586513 1.985636 -0.059306 2 6 0 -2.358377 1.106784 -0.707900 3 6 0 0.665963 1.023626 -0.104981 4 6 0 -0.345162 1.541885 0.601328 5 1 0 -1.836859 3.045976 0.023891 6 1 0 -3.296085 1.361256 -1.202599 7 1 0 0.683616 1.016466 -1.203105 8 1 0 -0.341236 1.594274 1.697320 9 6 0 -1.962095 -0.325212 -0.805028 10 8 0 -1.501107 -0.924072 -1.746015 11 8 0 -2.181471 -0.916225 0.418491 12 6 0 -1.696022 -2.273610 0.604493 13 1 0 -0.677454 -2.200030 1.001038 14 1 0 -2.389412 -2.689839 1.342525 15 1 0 -1.716339 -2.834677 -0.336444 16 6 0 1.795880 0.319861 0.530338 17 8 0 1.887955 -0.136088 1.647797 18 8 0 2.789115 0.162547 -0.411118 19 6 0 3.913343 -0.682946 -0.051065 20 1 0 3.650147 -1.711211 -0.317889 21 1 0 4.726393 -0.296258 -0.674299 22 1 0 4.143143 -0.600118 1.017527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337471 0.000000 3 C 2.449735 3.084973 0.000000 4 C 1.474553 2.440579 1.337848 0.000000 5 H 1.092664 2.137280 3.220346 2.195652 0.000000 6 H 2.149326 1.090312 4.125116 3.463340 2.543993 7 H 2.720488 3.083360 1.098290 2.142528 3.460812 8 H 2.188518 3.176725 2.142050 1.097250 2.672955 9 C 2.457068 1.488989 3.035806 2.842246 3.473860 10 O 3.364326 2.436591 3.344057 3.595438 4.359654 11 O 3.000510 2.322201 3.484957 3.073721 3.996686 12 C 4.312052 3.686211 4.117534 4.047571 5.353030 13 H 4.412541 4.084236 3.663332 3.777844 5.460734 14 H 4.946701 4.315038 5.021993 4.757712 5.911319 15 H 4.830019 4.010649 4.540423 4.681222 5.892915 16 C 3.816159 4.405716 1.475001 2.466261 4.570009 17 O 4.414504 5.012522 2.431138 2.982868 5.161090 18 O 4.753267 5.241787 2.311482 3.570897 5.468366 19 C 6.113086 6.555078 3.668893 4.848748 6.853853 20 H 6.415306 6.647975 4.053396 5.233554 7.270136 21 H 6.740775 7.222439 4.307355 5.543164 7.398262 22 H 6.377669 6.939768 3.998418 4.990619 7.074019 6 7 8 9 10 6 H 0.000000 7 H 3.994609 0.000000 8 H 4.146680 3.129960 0.000000 9 C 2.186725 2.993051 3.545892 0.000000 10 O 2.956345 2.972113 4.420851 1.206897 0.000000 11 O 3.009520 3.817537 3.365185 1.376379 2.268930 12 C 4.363259 4.444624 4.241490 2.419462 2.717376 13 H 4.939230 4.129964 3.872285 2.902949 3.138912 14 H 4.869403 5.446140 4.761778 3.222739 3.666893 15 H 4.566363 4.619761 5.063863 2.564640 2.384036 16 C 5.478657 2.174216 2.748316 4.040013 4.195150 17 O 6.102546 3.302493 2.822393 4.568917 4.860517 18 O 6.252439 2.406148 4.036638 4.792397 4.622629 19 C 7.581599 3.827054 5.132643 5.934409 5.678668 20 H 7.646758 4.126032 5.560435 5.801342 5.403199 21 H 8.208935 4.283332 5.905892 6.689829 6.350157 22 H 8.007375 4.417339 5.038565 6.377399 6.292827 11 12 13 14 15 11 O 0.000000 12 C 1.453531 0.000000 13 H 2.061452 1.095510 0.000000 14 H 2.010669 1.094865 1.813099 0.000000 15 H 2.113465 1.095706 1.808568 1.814647 0.000000 16 C 4.166502 4.350284 3.562133 5.218680 4.799803 17 O 4.322041 4.301439 3.355514 4.991063 4.920420 18 O 5.153515 5.204111 4.426404 6.166726 5.411843 19 C 6.117325 5.867277 4.948119 6.759766 6.033632 20 H 5.931444 5.454228 4.550455 6.339635 5.482855 21 H 7.021192 6.840515 5.969310 7.773770 6.933002 22 H 6.360779 6.088269 5.079188 6.866356 6.415608 16 17 18 19 20 16 C 0.000000 17 O 1.210406 0.000000 18 O 1.377534 2.267245 0.000000 19 C 2.413980 2.699515 1.452029 0.000000 20 H 2.878029 3.074126 2.064228 1.094438 0.000000 21 H 3.227795 3.670765 2.008187 1.094988 1.813126 22 H 2.567753 2.387140 2.110942 1.096155 1.805798 21 22 21 H 0.000000 22 H 1.815154 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4008529 0.5540600 0.4905719 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.3780657094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000100 0.000041 0.000030 Rot= 1.000000 -0.000028 0.000037 -0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220504092131 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.46D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.53D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.96D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.26D-06 Max=3.64D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.15D-07 Max=5.37D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.54D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.13D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.24D-08 NDo= 69 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 0.000194559 -0.000091074 0.000084896 2 6 -0.000101899 0.000089682 0.000217831 3 6 0.000044127 -0.000581865 -0.000109340 4 6 0.000279124 -0.000144687 -0.000117112 5 1 0.000029444 -0.000004844 0.000012715 6 1 -0.000010969 0.000027299 0.000038971 7 1 -0.000019693 -0.000102427 0.000005371 8 1 0.000051752 0.000029968 -0.000021206 9 6 -0.000471743 0.000006771 -0.000066748 10 8 -0.001408526 0.000020232 -0.000413280 11 8 -0.000164919 -0.000112280 -0.000057975 12 6 -0.000553671 -0.000288293 -0.000472386 13 1 -0.000046640 -0.000059264 -0.000046995 14 1 -0.000051756 -0.000024161 -0.000045964 15 1 -0.000066612 0.000001530 -0.000049625 16 6 0.000316295 -0.000017731 0.000089069 17 8 0.000890105 0.001026764 0.000401570 18 8 0.000266288 -0.000439927 -0.000010413 19 6 0.000642674 0.000483575 0.000431929 20 1 0.000104215 0.000035408 0.000083029 21 1 0.000035180 0.000049762 0.000023735 22 1 0.000042665 0.000095561 0.000021929 ------------------------------------------------------------------- Cartesian Forces: Max 0.001408526 RMS 0.000323564 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007854494 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 93 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 16.47769 # 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 -1.584411 1.984699 -0.058396 2 6 0 -2.359451 1.107716 -0.705633 3 6 0 0.666475 1.017513 -0.106143 4 6 0 -0.342293 1.540374 0.600150 5 1 0 -1.833137 3.045479 0.025493 6 1 0 -3.297785 1.364768 -1.197970 7 1 0 0.681156 1.003680 -1.204194 8 1 0 -0.334935 1.598124 1.695920 9 6 0 -1.967131 -0.325049 -0.805590 10 8 0 -1.512161 -0.924034 -1.749452 11 8 0 -2.182826 -0.917066 0.418063 12 6 0 -1.701946 -2.276699 0.599517 13 1 0 -0.682827 -2.207602 0.995352 14 1 0 -2.396034 -2.692940 1.336886 15 1 0 -1.724896 -2.834932 -0.343078 16 6 0 1.799218 0.319839 0.530978 17 8 0 1.895054 -0.128076 1.651364 18 8 0 2.791118 0.159181 -0.411320 19 6 0 3.920203 -0.677820 -0.046548 20 1 0 3.662880 -1.708943 -0.307970 21 1 0 4.731202 -0.289820 -0.671632 22 1 0 4.149344 -0.588076 1.021649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337424 0.000000 3 C 2.450350 3.086058 0.000000 4 C 1.474437 2.441555 1.337850 0.000000 5 H 1.092774 2.136931 3.221495 2.195037 0.000000 6 H 2.149091 1.090385 4.126503 3.463957 2.542999 7 H 2.721772 3.082966 1.098237 2.142696 3.464497 8 H 2.188208 3.179092 2.141813 1.097316 2.670163 9 C 2.457582 1.488867 3.037693 2.845348 3.474063 10 O 3.365356 2.436281 3.349108 3.600350 4.360101 11 O 3.000893 2.322420 3.483662 3.075667 3.997269 12 C 4.313488 3.686461 4.118156 4.052000 5.354652 13 H 4.415725 4.086044 3.665416 3.784108 5.464312 14 H 4.948318 4.314882 5.022823 4.762517 5.913210 15 H 4.830075 4.009810 4.540498 4.684503 5.892944 16 C 3.816814 4.409591 1.475053 2.465879 4.569315 17 O 4.415176 5.018310 2.431176 2.982365 5.158907 18 O 4.754190 5.245446 2.311705 3.570578 5.468570 19 C 6.114730 6.561752 3.669394 4.848451 6.853398 20 H 6.421786 6.660343 4.056198 5.236807 7.274746 21 H 6.740657 7.227145 4.307076 5.541424 7.395995 22 H 6.376646 6.944324 3.997526 4.988263 7.070016 6 7 8 9 10 6 H 0.000000 7 H 3.995296 0.000000 8 H 4.148196 3.129931 0.000000 9 C 2.186340 2.989620 3.552494 0.000000 10 O 2.954860 2.970526 4.429191 1.206919 0.000000 11 O 3.010226 3.810954 3.372507 1.376348 2.268911 12 C 4.363249 4.437729 4.252655 2.419419 2.717237 13 H 4.940697 4.124413 3.885277 2.904623 3.141542 14 H 4.868638 5.439777 4.773915 3.221966 3.665479 15 H 4.565336 4.611458 5.073607 2.563612 2.382157 16 C 5.482753 2.174517 2.746947 4.048170 4.208659 17 O 6.108426 3.302823 2.820391 4.581692 4.879366 18 O 6.256756 2.407025 4.035249 4.799048 4.634886 19 C 7.589287 3.828709 5.130528 5.946536 5.698340 20 H 7.660982 4.129433 5.561906 5.818918 5.429088 21 H 8.214579 4.284815 5.902150 6.699764 6.367378 22 H 8.012492 4.417737 5.034171 6.388995 6.312251 11 12 13 14 15 11 O 0.000000 12 C 1.453538 0.000000 13 H 2.061248 1.095474 0.000000 14 H 2.010826 1.094864 1.813084 0.000000 15 H 2.113586 1.095736 1.808547 1.814626 0.000000 16 C 4.171254 4.359456 3.572695 5.227472 4.809982 17 O 4.332741 4.319882 3.376426 5.009078 4.940537 18 O 5.156191 5.209888 4.432684 6.172306 5.418833 19 C 6.125362 5.880678 4.961217 6.772699 6.050471 20 H 5.943607 5.470579 4.564261 6.354859 5.504290 21 H 7.027421 6.851927 5.980672 7.785025 6.947427 22 H 6.369374 6.104690 5.096414 6.882718 6.435646 16 17 18 19 20 16 C 0.000000 17 O 1.210404 0.000000 18 O 1.377535 2.267182 0.000000 19 C 2.414008 2.699324 1.452054 0.000000 20 H 2.879761 3.076254 2.064107 1.094428 0.000000 21 H 3.227147 3.669633 2.008304 1.094985 1.813139 22 H 2.566741 2.385364 2.111059 1.096177 1.805790 21 22 21 H 0.000000 22 H 1.815135 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4016379 0.5522439 0.4892439 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.2171820084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000094 0.000040 0.000026 Rot= 1.000000 -0.000028 0.000036 -0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220633920900 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.47D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.54D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.23D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.97D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.25D-06 Max=3.63D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.12D-07 Max=5.34D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.54D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.13D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.23D-08 NDo= 69 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 0.000192934 -0.000092526 0.000082529 2 6 -0.000092781 0.000085353 0.000208010 3 6 0.000047404 -0.000565523 -0.000096715 4 6 0.000272006 -0.000145395 -0.000109256 5 1 0.000029033 -0.000005046 0.000012254 6 1 -0.000009769 0.000026629 0.000037206 7 1 -0.000018431 -0.000099177 0.000006433 8 1 0.000050029 0.000028343 -0.000020461 9 6 -0.000458615 0.000004482 -0.000067288 10 8 -0.001375951 0.000016468 -0.000400423 11 8 -0.000163889 -0.000111844 -0.000061047 12 6 -0.000556135 -0.000284003 -0.000462901 13 1 -0.000046923 -0.000058864 -0.000047144 14 1 -0.000051632 -0.000022832 -0.000044259 15 1 -0.000067572 0.000001208 -0.000048118 16 6 0.000312626 -0.000013877 0.000092837 17 8 0.000877059 0.001015909 0.000390110 18 8 0.000259451 -0.000431971 -0.000005952 19 6 0.000624555 0.000474929 0.000412017 20 1 0.000101141 0.000035682 0.000081486 21 1 0.000033297 0.000047838 0.000021184 22 1 0.000042160 0.000094218 0.000019499 ------------------------------------------------------------------- Cartesian Forces: Max 0.001375951 RMS 0.000317083 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.008006451 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 94 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 16.65488 # 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 -1.582283 1.983725 -0.057492 2 6 0 -2.360451 1.108622 -0.703423 3 6 0 0.667029 1.011453 -0.107195 4 6 0 -0.339439 1.538821 0.599030 5 1 0 -1.829391 3.044943 0.027070 6 1 0 -3.299360 1.368267 -1.193463 7 1 0 0.678799 0.991038 -1.205126 8 1 0 -0.328716 1.601846 1.694548 9 6 0 -1.972130 -0.324908 -0.806169 10 8 0 -1.523184 -0.924024 -1.752856 11 8 0 -2.184202 -0.917920 0.417601 12 6 0 -1.708020 -2.279807 0.594541 13 1 0 -0.688315 -2.215282 0.989539 14 1 0 -2.402774 -2.695934 1.331344 15 1 0 -1.733753 -2.835244 -0.349667 16 6 0 1.802585 0.319857 0.531667 17 8 0 1.902197 -0.119982 1.654918 18 8 0 2.793112 0.155808 -0.411493 19 6 0 3.927009 -0.672681 -0.042150 20 1 0 3.675486 -1.706611 -0.298028 21 1 0 4.735874 -0.283481 -0.669246 22 1 0 4.155616 -0.575948 1.025574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337377 0.000000 3 C 2.450957 3.087162 0.000000 4 C 1.474321 2.442529 1.337853 0.000000 5 H 1.092884 2.136582 3.222611 2.194424 0.000000 6 H 2.148853 1.090460 4.127898 3.464571 2.541998 7 H 2.723047 3.082624 1.098184 2.142861 3.468119 8 H 2.187901 3.181428 2.141577 1.097383 2.667403 9 C 2.458106 1.488744 3.039669 2.848465 3.474271 10 O 3.366416 2.435976 3.354297 3.605305 4.360573 11 O 3.001261 2.322635 3.482444 3.077604 3.997836 12 C 4.314936 3.686710 4.118943 4.056471 5.356279 13 H 4.418950 4.087848 3.667642 3.790449 5.467940 14 H 4.949877 4.314709 5.023724 4.767262 5.915029 15 H 4.830194 4.008987 4.540884 4.687919 5.893019 16 C 3.817447 4.413442 1.475105 2.465498 4.568584 17 O 4.415828 5.024083 2.431219 2.981855 5.156684 18 O 4.755069 5.249027 2.311915 3.570260 5.468726 19 C 6.116293 6.568294 3.669878 4.848137 6.852858 20 H 6.428108 6.672512 4.058953 5.239958 7.279191 21 H 6.740444 7.231663 4.306768 5.539685 7.393643 22 H 6.375613 6.948837 3.996653 4.985951 7.065986 6 7 8 9 10 6 H 0.000000 7 H 3.996021 0.000000 8 H 4.149686 3.129902 0.000000 9 C 2.185950 2.986353 3.559042 0.000000 10 O 2.953357 2.969208 4.437496 1.206942 0.000000 11 O 3.010939 3.804489 3.379740 1.376319 2.268891 12 C 4.363229 4.431042 4.263769 2.419375 2.717092 13 H 4.942153 4.118985 3.898309 2.906245 3.144055 14 H 4.867879 5.433556 4.785869 3.221208 3.664101 15 H 4.564277 4.603547 5.083376 2.562617 2.380345 16 C 5.486809 2.174817 2.745584 4.056353 4.222206 17 O 6.114275 3.303168 2.818375 4.594492 4.898228 18 O 6.260970 2.407858 4.033887 4.805661 4.647117 19 C 7.596802 3.830319 5.128430 5.958566 5.717893 20 H 7.674969 4.132828 5.563262 5.836341 5.454827 21 H 8.219979 4.286190 5.898479 6.709529 6.384380 22 H 8.017528 4.418113 5.029865 6.400591 6.331634 11 12 13 14 15 11 O 0.000000 12 C 1.453545 0.000000 13 H 2.061053 1.095439 0.000000 14 H 2.010978 1.094862 1.813071 0.000000 15 H 2.113702 1.095765 1.808526 1.814606 0.000000 16 C 4.176072 4.368817 3.583456 5.236365 4.820487 17 O 4.343538 4.338538 3.397611 5.027226 4.960962 18 O 5.158870 5.215794 4.439063 6.177956 5.426114 19 C 6.133386 5.894216 4.974456 6.785735 6.067576 20 H 5.955678 5.487019 4.578136 6.370154 5.525970 21 H 7.033577 6.863399 5.992099 7.796319 6.962018 22 H 6.378077 6.121368 5.113939 6.899298 6.456033 16 17 18 19 20 16 C 0.000000 17 O 1.210402 0.000000 18 O 1.377536 2.267121 0.000000 19 C 2.414037 2.699144 1.452078 0.000000 20 H 2.881445 3.078302 2.063992 1.094417 0.000000 21 H 3.226514 3.668541 2.008417 1.094983 1.813153 22 H 2.565768 2.383668 2.111171 1.096199 1.805781 21 22 21 H 0.000000 22 H 1.815117 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4024194 0.5504325 0.4879166 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.0560676060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000088 0.000040 0.000022 Rot= 1.000000 -0.000028 0.000035 -0.000018 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220761062458 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.47D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.54D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.23D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.97D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.24D-06 Max=3.62D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.10D-07 Max=5.30D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.53D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.13D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.23D-08 NDo= 69 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 0.000191083 -0.000093963 0.000080316 2 6 -0.000084160 0.000081050 0.000198487 3 6 0.000050780 -0.000548903 -0.000084683 4 6 0.000264834 -0.000146147 -0.000101543 5 1 0.000028608 -0.000005246 0.000011821 6 1 -0.000008628 0.000025958 0.000035495 7 1 -0.000017156 -0.000095884 0.000007386 8 1 0.000048299 0.000026689 -0.000019677 9 6 -0.000445765 0.000002256 -0.000067786 10 8 -0.001343423 0.000012993 -0.000387828 11 8 -0.000163133 -0.000111562 -0.000064042 12 6 -0.000557824 -0.000279538 -0.000453352 13 1 -0.000047157 -0.000058384 -0.000047277 14 1 -0.000051407 -0.000021542 -0.000042554 15 1 -0.000068429 0.000000914 -0.000046600 16 6 0.000309001 -0.000009917 0.000096304 17 8 0.000863757 0.001004855 0.000378518 18 8 0.000252944 -0.000423888 -0.000001538 19 6 0.000606609 0.000465709 0.000392720 20 1 0.000098075 0.000035899 0.000079950 21 1 0.000031474 0.000045843 0.000018759 22 1 0.000041619 0.000092808 0.000017123 ------------------------------------------------------------------- Cartesian Forces: Max 0.001343423 RMS 0.000310621 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 = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.008163556 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 95 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 16.83207 # 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 -1.580132 1.982713 -0.056593 2 6 0 -2.361379 1.109502 -0.701270 3 6 0 0.667630 1.005450 -0.108140 4 6 0 -0.336601 1.537226 0.597969 5 1 0 -1.825620 3.044368 0.028625 6 1 0 -3.300813 1.371752 -1.189077 7 1 0 0.676552 0.978554 -1.205904 8 1 0 -0.322584 1.605427 1.693208 9 6 0 -1.977094 -0.324790 -0.806767 10 8 0 -1.534174 -0.924041 -1.756230 11 8 0 -2.185603 -0.918789 0.417105 12 6 0 -1.714241 -2.282933 0.589564 13 1 0 -0.693915 -2.223063 0.983595 14 1 0 -2.409626 -2.698821 1.325904 15 1 0 -1.742910 -2.835613 -0.356209 16 6 0 1.805981 0.319920 0.532404 17 8 0 1.909383 -0.111805 1.658454 18 8 0 2.795096 0.152427 -0.411635 19 6 0 3.933761 -0.667535 -0.037869 20 1 0 3.687962 -1.704218 -0.288063 21 1 0 4.740413 -0.277256 -0.667137 22 1 0 4.161955 -0.563739 1.029300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337330 0.000000 3 C 2.451558 3.088289 0.000000 4 C 1.474205 2.443501 1.337855 0.000000 5 H 1.092994 2.136233 3.223692 2.193812 0.000000 6 H 2.148613 1.090536 4.129304 3.465180 2.540991 7 H 2.724312 3.082341 1.098130 2.143024 3.471673 8 H 2.187596 3.183732 2.141343 1.097449 2.664678 9 C 2.458640 1.488622 3.041740 2.851596 3.474485 10 O 3.367507 2.435674 3.359625 3.610301 4.361069 11 O 3.001616 2.322848 3.481310 3.079535 3.998390 12 C 4.316392 3.686957 4.119898 4.060982 5.357910 13 H 4.422208 4.089644 3.670011 3.796861 5.471613 14 H 4.951376 4.314520 5.024700 4.771941 5.916774 15 H 4.830377 4.008180 4.541586 4.691469 5.893141 16 C 3.818058 4.417271 1.475158 2.465115 4.567816 17 O 4.416459 5.029841 2.431268 2.981338 5.154418 18 O 4.755904 5.252534 2.312113 3.569943 5.468836 19 C 6.117777 6.574706 3.670345 4.847809 6.852235 20 H 6.434272 6.684481 4.061659 5.243006 7.283471 21 H 6.740142 7.236001 4.306434 5.537951 7.391215 22 H 6.374571 6.953308 3.995802 4.983684 7.061930 6 7 8 9 10 6 H 0.000000 7 H 3.996789 0.000000 8 H 4.151147 3.129870 0.000000 9 C 2.185555 2.983261 3.565531 0.000000 10 O 2.951838 2.968170 4.445760 1.206964 0.000000 11 O 3.011660 3.798157 3.386879 1.376290 2.268870 12 C 4.363199 4.424578 4.274820 2.419330 2.716940 13 H 4.943594 4.113688 3.911365 2.907814 3.146447 14 H 4.867126 5.427488 4.797626 3.220465 3.662760 15 H 4.563185 4.596047 5.093160 2.561656 2.378600 16 C 5.490829 2.175115 2.744227 4.064565 4.235791 17 O 6.120092 3.303529 2.816340 4.607318 4.917101 18 O 6.265084 2.408646 4.032555 4.812240 4.659324 19 C 7.604147 3.831883 5.126349 5.970501 5.737323 20 H 7.688719 4.136216 5.564500 5.853608 5.480410 21 H 8.225143 4.287458 5.894884 6.719126 6.401164 22 H 8.022483 4.418466 5.025649 6.412188 6.350975 11 12 13 14 15 11 O 0.000000 12 C 1.453552 0.000000 13 H 2.060868 1.095404 0.000000 14 H 2.011123 1.094861 1.813060 0.000000 15 H 2.113813 1.095794 1.808503 1.814587 0.000000 16 C 4.180962 4.378364 3.594414 5.245358 4.831320 17 O 4.354433 4.357404 3.419065 5.045501 4.981691 18 O 5.161558 5.221829 4.445539 6.183671 5.433687 19 C 6.141397 5.907885 4.987829 6.798865 6.084940 20 H 5.967657 5.503538 4.592075 6.385507 5.547888 21 H 7.039663 6.874925 6.003582 7.807640 6.976772 22 H 6.386889 6.138296 5.131756 6.916085 6.476765 16 17 18 19 20 16 C 0.000000 17 O 1.210400 0.000000 18 O 1.377538 2.267063 0.000000 19 C 2.414068 2.698973 1.452101 0.000000 20 H 2.883080 3.080268 2.063882 1.094407 0.000000 21 H 3.225896 3.667490 2.008524 1.094981 1.813167 22 H 2.564834 2.382049 2.111278 1.096219 1.805771 21 22 21 H 0.000000 22 H 1.815100 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4031981 0.5486259 0.4865900 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.8947073696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000082 0.000039 0.000017 Rot= 1.000000 -0.000028 0.000034 -0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220885525282 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.47D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.54D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.23D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.98D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.24D-06 Max=3.61D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.07D-07 Max=5.27D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.53D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.13D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.22D-08 NDo= 69 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 0.000189013 -0.000095380 0.000078252 2 6 -0.000076021 0.000076791 0.000189263 3 6 0.000054239 -0.000532049 -0.000073242 4 6 0.000257616 -0.000146916 -0.000093968 5 1 0.000028167 -0.000005444 0.000011416 6 1 -0.000007545 0.000025286 0.000033838 7 1 -0.000015874 -0.000092559 0.000008234 8 1 0.000046563 0.000025017 -0.000018857 9 6 -0.000433165 0.000000087 -0.000068241 10 8 -0.001310958 0.000009790 -0.000375486 11 8 -0.000162598 -0.000111411 -0.000066942 12 6 -0.000558769 -0.000274919 -0.000443750 13 1 -0.000047345 -0.000057832 -0.000047394 14 1 -0.000051085 -0.000020293 -0.000040856 15 1 -0.000069188 0.000000650 -0.000045074 16 6 0.000305396 -0.000005852 0.000099461 17 8 0.000850199 0.000993587 0.000366802 18 8 0.000246736 -0.000415684 0.000002817 19 6 0.000588847 0.000455953 0.000374046 20 1 0.000095020 0.000036062 0.000078424 21 1 0.000029708 0.000043783 0.000016458 22 1 0.000041044 0.000091335 0.000014799 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310958 RMS 0.000304179 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 = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.008327600 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 96 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 17.00927 # 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 -1.577959 1.981662 -0.055696 2 6 0 -2.362237 1.110354 -0.699171 3 6 0 0.668279 0.999509 -0.108978 4 6 0 -0.333779 1.535585 0.596970 5 1 0 -1.821828 3.043752 0.030160 6 1 0 -3.302148 1.375224 -1.184810 7 1 0 0.674420 0.966240 -1.206532 8 1 0 -0.316542 1.608860 1.691901 9 6 0 -1.982023 -0.324694 -0.807382 10 8 0 -1.545130 -0.924085 -1.759573 11 8 0 -2.187032 -0.919674 0.416573 12 6 0 -1.720606 -2.286075 0.584587 13 1 0 -0.699625 -2.230940 0.977516 14 1 0 -2.416581 -2.701604 1.320571 15 1 0 -1.752366 -2.836039 -0.362702 16 6 0 1.809409 0.320029 0.533188 17 8 0 1.916611 -0.103544 1.661972 18 8 0 2.797074 0.149041 -0.411747 19 6 0 3.940458 -0.662389 -0.033704 20 1 0 3.700300 -1.701770 -0.278072 21 1 0 4.744820 -0.271157 -0.665304 22 1 0 4.168361 -0.551454 1.032829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337284 0.000000 3 C 2.452152 3.089440 0.000000 4 C 1.474090 2.444472 1.337857 0.000000 5 H 1.093105 2.135882 3.224736 2.193201 0.000000 6 H 2.148370 1.090612 4.130722 3.465786 2.539978 7 H 2.725567 3.082121 1.098076 2.143184 3.475157 8 H 2.187293 3.186001 2.141109 1.097516 2.661989 9 C 2.459182 1.488501 3.043909 2.854741 3.474703 10 O 3.368626 2.435377 3.365095 3.615335 4.361586 11 O 3.001959 2.323057 3.480269 3.081458 3.998929 12 C 4.317857 3.687202 4.121028 4.065529 5.359542 13 H 4.425496 4.091430 3.672525 3.803337 5.475326 14 H 4.952815 4.314317 5.025755 4.776550 5.918446 15 H 4.830622 4.007389 4.542613 4.695152 5.893310 16 C 3.818648 4.421080 1.475211 2.464731 4.567010 17 O 4.417068 5.035582 2.431322 2.980810 5.152107 18 O 4.756699 5.255970 2.312300 3.569629 5.468902 19 C 6.119185 6.580990 3.670794 4.847468 6.851533 20 H 6.440275 6.696247 4.064315 5.245947 7.287584 21 H 6.739760 7.240165 4.306075 5.536228 7.388719 22 H 6.373521 6.957740 3.994970 4.981463 7.057848 6 7 8 9 10 6 H 0.000000 7 H 3.997603 0.000000 8 H 4.152577 3.129838 0.000000 9 C 2.185155 2.980356 3.571957 0.000000 10 O 2.950302 2.967421 4.453978 1.206985 0.000000 11 O 3.012386 3.791972 3.393918 1.376262 2.268848 12 C 4.363159 4.418350 4.285798 2.419284 2.716781 13 H 4.945017 4.108531 3.924432 2.909326 3.148715 14 H 4.866383 5.421589 4.809174 3.219740 3.661460 15 H 4.562063 4.588973 5.102951 2.560730 2.376923 16 C 5.494813 2.175412 2.742877 4.072806 4.249412 17 O 6.125877 3.303906 2.814284 4.620169 4.935982 18 O 6.269103 2.409390 4.031254 4.818788 4.671506 19 C 7.611324 3.833401 5.124289 5.982340 5.756630 20 H 7.702230 4.139598 5.565617 5.870716 5.505832 21 H 8.230076 4.288618 5.891373 6.728557 6.417727 22 H 8.027361 4.418797 5.021523 6.423786 6.370271 11 12 13 14 15 11 O 0.000000 12 C 1.453559 0.000000 13 H 2.060692 1.095370 0.000000 14 H 2.011263 1.094860 1.813050 0.000000 15 H 2.113920 1.095822 1.808478 1.814569 0.000000 16 C 4.185929 4.388100 3.605568 5.254449 4.842481 17 O 4.365429 4.376477 3.440783 5.063895 5.002722 18 O 5.164259 5.227992 4.452108 6.189451 5.441554 19 C 6.149396 5.921679 5.001329 6.812078 6.102560 20 H 5.979539 5.520129 4.606069 6.400904 5.570036 21 H 7.045680 6.886498 6.015114 7.818980 6.991682 22 H 6.395810 6.155467 5.149857 6.933067 6.497834 16 17 18 19 20 16 C 0.000000 17 O 1.210397 0.000000 18 O 1.377541 2.267008 0.000000 19 C 2.414101 2.698811 1.452124 0.000000 20 H 2.884663 3.082150 2.063780 1.094396 0.000000 21 H 3.225295 3.666480 2.008625 1.094979 1.813180 22 H 2.563939 2.380509 2.111380 1.096239 1.805760 21 22 21 H 0.000000 22 H 1.815084 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4039745 0.5468239 0.4852638 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.7330875740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000077 0.000039 0.000014 Rot= 1.000000 -0.000028 0.000034 -0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221007318521 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.47D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.55D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.29D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.23D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.99D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.23D-06 Max=3.59D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.05D-07 Max=5.24D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.53D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.14D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.22D-08 NDo= 69 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 0.000186731 -0.000096762 0.000076336 2 6 -0.000068335 0.000072580 0.000180336 3 6 0.000057749 -0.000514990 -0.000062393 4 6 0.000250360 -0.000147676 -0.000086536 5 1 0.000027711 -0.000005639 0.000011037 6 1 -0.000006519 0.000024615 0.000032232 7 1 -0.000014590 -0.000089210 0.000008978 8 1 0.000044828 0.000023333 -0.000018003 9 6 -0.000420812 -0.000002029 -0.000068646 10 8 -0.001278566 0.000006842 -0.000363397 11 8 -0.000162230 -0.000111365 -0.000069727 12 6 -0.000558995 -0.000270169 -0.000434121 13 1 -0.000047493 -0.000057213 -0.000047496 14 1 -0.000050670 -0.000019085 -0.000039165 15 1 -0.000069851 0.000000417 -0.000043538 16 6 0.000301796 -0.000001712 0.000102324 17 8 0.000836390 0.000982095 0.000354971 18 8 0.000240805 -0.000407367 0.000007094 19 6 0.000571276 0.000445695 0.000355998 20 1 0.000091979 0.000036174 0.000076909 21 1 0.000027999 0.000041665 0.000014281 22 1 0.000040436 0.000089802 0.000012526 ------------------------------------------------------------------- Cartesian Forces: Max 0.001278566 RMS 0.000297755 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 = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.008500321 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 97 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 17.18646 # 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 -1.575766 1.980570 -0.054802 2 6 0 -2.363026 1.111178 -0.697126 3 6 0 0.668979 0.993637 -0.109713 4 6 0 -0.330975 1.533897 0.596032 5 1 0 -1.818015 3.043093 0.031678 6 1 0 -3.303366 1.378680 -1.180662 7 1 0 0.672410 0.954110 -1.207016 8 1 0 -0.310597 1.612135 1.690633 9 6 0 -1.986919 -0.324621 -0.808016 10 8 0 -1.556051 -0.924154 -1.762886 11 8 0 -2.188489 -0.920577 0.416005 12 6 0 -1.727113 -2.289233 0.579612 13 1 0 -0.705444 -2.238908 0.971300 14 1 0 -2.423634 -2.704281 1.315350 15 1 0 -1.762122 -2.836520 -0.369143 16 6 0 1.812868 0.320187 0.534017 17 8 0 1.923880 -0.095197 1.665470 18 8 0 2.799047 0.145649 -0.411826 19 6 0 3.947098 -0.657249 -0.029653 20 1 0 3.712497 -1.699270 -0.268053 21 1 0 4.749099 -0.265200 -0.663743 22 1 0 4.174832 -0.539098 1.036161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337237 0.000000 3 C 2.452739 3.090619 0.000000 4 C 1.473976 2.445441 1.337858 0.000000 5 H 1.093215 2.135531 3.225740 2.192591 0.000000 6 H 2.148124 1.090690 4.132156 3.466388 2.538959 7 H 2.726813 3.081969 1.098020 2.143343 3.478567 8 H 2.186993 3.188232 2.140877 1.097583 2.659339 9 C 2.459732 1.488379 3.046182 2.857899 3.474927 10 O 3.369772 2.435083 3.370707 3.620403 4.362126 11 O 3.002290 2.323263 3.479328 3.083377 3.999455 12 C 4.319328 3.687443 4.122337 4.070109 5.361175 13 H 4.428808 4.093202 3.675184 3.809870 5.479073 14 H 4.954193 4.314100 5.026894 4.781087 5.920043 15 H 4.830931 4.006617 4.543970 4.698967 5.893525 16 C 3.819217 4.424870 1.475265 2.464346 4.566166 17 O 4.417654 5.041306 2.431381 2.980272 5.149750 18 O 4.757456 5.259338 2.312476 3.569320 5.468925 19 C 6.120519 6.587149 3.671226 4.847114 6.850753 20 H 6.446117 6.707810 4.066919 5.248779 7.291530 21 H 6.739303 7.244160 4.305694 5.534522 7.386162 22 H 6.372465 6.962133 3.994160 4.979290 7.053744 6 7 8 9 10 6 H 0.000000 7 H 3.998468 0.000000 8 H 4.153975 3.129804 0.000000 9 C 2.184750 2.977647 3.578313 0.000000 10 O 2.948752 2.966968 4.462143 1.207007 0.000000 11 O 3.013118 3.785947 3.400851 1.376235 2.268824 12 C 4.363109 4.412371 4.296692 2.419237 2.716616 13 H 4.946421 4.103524 3.937497 2.910779 3.150855 14 H 4.865653 5.415870 4.820500 3.219035 3.660204 15 H 4.560911 4.582341 5.112743 2.559840 2.375317 16 C 5.498762 2.175707 2.741532 4.081079 4.263069 17 O 6.131630 3.304300 2.812206 4.633046 4.954868 18 O 6.273031 2.410087 4.029988 4.825306 4.683664 19 C 7.618337 3.834872 5.122251 5.994084 5.775810 20 H 7.715502 4.142971 5.566610 5.887662 5.531088 21 H 8.234788 4.289669 5.887953 6.737824 6.434069 22 H 8.032162 4.419104 5.017491 6.435384 6.389519 11 12 13 14 15 11 O 0.000000 12 C 1.453565 0.000000 13 H 2.060527 1.095336 0.000000 14 H 2.011396 1.094859 1.813041 0.000000 15 H 2.114021 1.095849 1.808451 1.814553 0.000000 16 C 4.190977 4.398025 3.616916 5.263634 4.853972 17 O 4.376528 4.395752 3.462761 5.082399 5.024053 18 O 5.166978 5.234283 4.458767 6.195291 5.449716 19 C 6.157385 5.935592 5.014948 6.825365 6.120431 20 H 5.991322 5.536782 4.620109 6.416332 5.592406 21 H 7.051632 6.898113 6.026685 7.830327 7.006745 22 H 6.404841 6.172874 5.168235 6.950232 6.519237 16 17 18 19 20 16 C 0.000000 17 O 1.210394 0.000000 18 O 1.377545 2.266954 0.000000 19 C 2.414134 2.698658 1.452145 0.000000 20 H 2.886194 3.083944 2.063684 1.094386 0.000000 21 H 3.224710 3.665514 2.008722 1.094978 1.813194 22 H 2.563083 2.379047 2.111476 1.096258 1.805748 21 22 21 H 0.000000 22 H 1.815069 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4047491 0.5450263 0.4839380 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.5711962061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000071 0.000038 0.000010 Rot= 1.000000 -0.000028 0.000033 -0.000016 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221126452052 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.55D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.29D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.23D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.99D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.22D-06 Max=3.58D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.03D-07 Max=5.20D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.52D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.14D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.21D-08 NDo= 69 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 0.000184246 -0.000098095 0.000074560 2 6 -0.000061091 0.000068409 0.000171708 3 6 0.000061280 -0.000497764 -0.000052132 4 6 0.000243080 -0.000148404 -0.000079255 5 1 0.000027240 -0.000005830 0.000010684 6 1 -0.000005546 0.000023942 0.000030678 7 1 -0.000013309 -0.000085845 0.000009622 8 1 0.000043094 0.000021646 -0.000017121 9 6 -0.000408680 -0.000004074 -0.000068993 10 8 -0.001246266 0.000004133 -0.000351562 11 8 -0.000161990 -0.000111410 -0.000072384 12 6 -0.000558526 -0.000265305 -0.000424467 13 1 -0.000047598 -0.000056535 -0.000047584 14 1 -0.000050168 -0.000017915 -0.000037488 15 1 -0.000070422 0.000000214 -0.000041997 16 6 0.000298200 0.000002492 0.000104874 17 8 0.000822334 0.000970363 0.000343053 18 8 0.000235121 -0.000398943 0.000011285 19 6 0.000553904 0.000434975 0.000338573 20 1 0.000088957 0.000036239 0.000075410 21 1 0.000026344 0.000039494 0.000012230 22 1 0.000039796 0.000088214 0.000010304 ------------------------------------------------------------------- Cartesian Forces: Max 0.001246266 RMS 0.000291352 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 = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.008681907 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 98 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 17.36365 # 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 -1.573553 1.979436 -0.053907 2 6 0 -2.363750 1.111972 -0.695135 3 6 0 0.669732 0.987839 -0.110346 4 6 0 -0.328191 1.532160 0.595157 5 1 0 -1.814182 3.042392 0.033182 6 1 0 -3.304470 1.382119 -1.176632 7 1 0 0.670526 0.942175 -1.207360 8 1 0 -0.304751 1.615244 1.689408 9 6 0 -1.991781 -0.324572 -0.808668 10 8 0 -1.566933 -0.924247 -1.766170 11 8 0 -2.189979 -0.921499 0.415402 12 6 0 -1.733761 -2.292404 0.574638 13 1 0 -0.711369 -2.246963 0.964943 14 1 0 -2.430775 -2.706855 1.310244 15 1 0 -1.772176 -2.837056 -0.375531 16 6 0 1.816361 0.320397 0.534889 17 8 0 1.931190 -0.086764 1.668944 18 8 0 2.801017 0.142253 -0.411874 19 6 0 3.953682 -0.652120 -0.025715 20 1 0 3.724547 -1.696725 -0.258004 21 1 0 4.753251 -0.259396 -0.662450 22 1 0 4.181366 -0.526676 1.039295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337190 0.000000 3 C 2.453320 3.091828 0.000000 4 C 1.473862 2.446408 1.337860 0.000000 5 H 1.093326 2.135179 3.226704 2.191982 0.000000 6 H 2.147876 1.090768 4.133607 3.466986 2.537935 7 H 2.728050 3.081888 1.097965 2.143499 3.481901 8 H 2.186696 3.190423 2.140647 1.097650 2.656730 9 C 2.460291 1.488257 3.048562 2.861069 3.475155 10 O 3.370944 2.434794 3.376462 3.625505 4.362686 11 O 3.002608 2.323466 3.478495 3.085290 3.999969 12 C 4.320805 3.687680 4.123830 4.074720 5.362806 13 H 4.432140 4.094956 3.677992 3.816456 5.482850 14 H 4.955508 4.313871 5.028120 4.785547 5.921564 15 H 4.831303 4.005862 4.545664 4.702912 5.893787 16 C 3.819765 4.428642 1.475318 2.463961 4.565283 17 O 4.418215 5.047013 2.431444 2.979721 5.147344 18 O 4.758177 5.262642 2.312641 3.569019 5.468907 19 C 6.121781 6.593184 3.671642 4.846751 6.849901 20 H 6.451797 6.719168 4.069469 5.251501 7.295309 21 H 6.738779 7.247994 4.305292 5.532838 7.383555 22 H 6.371404 6.966488 3.993370 4.977165 7.049618 6 7 8 9 10 6 H 0.000000 7 H 3.999386 0.000000 8 H 4.155339 3.129769 0.000000 9 C 2.184341 2.975144 3.584597 0.000000 10 O 2.947188 2.966820 4.470250 1.207028 0.000000 11 O 3.013855 3.780096 3.407674 1.376209 2.268798 12 C 4.363049 4.406656 4.307493 2.419189 2.716444 13 H 4.947803 4.098674 3.950548 2.912171 3.152863 14 H 4.864936 5.410344 4.831592 3.218350 3.658994 15 H 4.559729 4.576168 5.122527 2.558986 2.373781 16 C 5.502678 2.176000 2.740193 4.089386 4.276762 17 O 6.137349 3.304711 2.810104 4.645946 4.973756 18 O 6.276870 2.410739 4.028757 4.831799 4.695799 19 C 7.625189 3.836296 5.120238 6.005733 5.794862 20 H 7.728534 4.146337 5.567477 5.904443 5.556172 21 H 8.239285 4.290611 5.884632 6.746931 6.450190 22 H 8.036889 4.419387 5.013554 6.446981 6.408716 11 12 13 14 15 11 O 0.000000 12 C 1.453572 0.000000 13 H 2.060373 1.095303 0.000000 14 H 2.011522 1.094858 1.813034 0.000000 15 H 2.114117 1.095876 1.808423 1.814537 0.000000 16 C 4.196110 4.408138 3.628457 5.272912 4.865796 17 O 4.387731 4.415226 3.484995 5.101008 5.045682 18 O 5.169719 5.240703 4.465515 6.201190 5.458177 19 C 6.165364 5.949619 5.028680 6.838714 6.138547 20 H 6.003005 5.553490 4.634189 6.431777 5.614992 21 H 7.057519 6.909764 6.038286 7.841671 7.021955 22 H 6.413982 6.190512 5.186885 6.967569 6.540968 16 17 18 19 20 16 C 0.000000 17 O 1.210391 0.000000 18 O 1.377550 2.266903 0.000000 19 C 2.414168 2.698512 1.452165 0.000000 20 H 2.887670 3.085649 2.063594 1.094376 0.000000 21 H 3.224144 3.664591 2.008812 1.094977 1.813208 22 H 2.562267 2.377662 2.111568 1.096277 1.805736 21 22 21 H 0.000000 22 H 1.815055 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4055224 0.5432330 0.4826124 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.4090228221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000065 0.000037 0.000006 Rot= 1.000000 -0.000028 0.000032 -0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221242936596 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.55D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.29D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.23D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=2.00D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.22D-06 Max=3.57D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.01D-07 Max=5.17D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.52D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.14D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.21D-08 NDo= 69 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 0.000181560 -0.000099369 0.000072920 2 6 -0.000054264 0.000064286 0.000163373 3 6 0.000064808 -0.000480409 -0.000042457 4 6 0.000235784 -0.000149073 -0.000072124 5 1 0.000026754 -0.000006016 0.000010355 6 1 -0.000004626 0.000023270 0.000029177 7 1 -0.000012036 -0.000082473 0.000010168 8 1 0.000041368 0.000019960 -0.000016214 9 6 -0.000396763 -0.000006053 -0.000069283 10 8 -0.001214072 0.000001653 -0.000339971 11 8 -0.000161833 -0.000111525 -0.000074897 12 6 -0.000557386 -0.000260344 -0.000414809 13 1 -0.000047665 -0.000055802 -0.000047657 14 1 -0.000049580 -0.000016786 -0.000035827 15 1 -0.000070905 0.000000043 -0.000040451 16 6 0.000294597 0.000006746 0.000107110 17 8 0.000808037 0.000958379 0.000331065 18 8 0.000229661 -0.000390420 0.000015384 19 6 0.000536735 0.000423829 0.000321777 20 1 0.000085956 0.000036259 0.000073926 21 1 0.000024743 0.000037276 0.000010303 22 1 0.000039128 0.000086571 0.000008132 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214072 RMS 0.000284970 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 = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.008874530 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 99 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 17.54084 # 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 -1.571324 1.978260 -0.053011 2 6 0 -2.364409 1.112737 -0.693196 3 6 0 0.670540 0.982120 -0.110879 4 6 0 -0.325426 1.530374 0.594347 5 1 0 -1.810332 3.041647 0.034675 6 1 0 -3.305463 1.385542 -1.172716 7 1 0 0.668774 0.930446 -1.207569 8 1 0 -0.299011 1.618179 1.688228 9 6 0 -1.996611 -0.324546 -0.809339 10 8 0 -1.577777 -0.924363 -1.769424 11 8 0 -2.191502 -0.922442 0.414761 12 6 0 -1.740547 -2.295589 0.569667 13 1 0 -0.717398 -2.255100 0.958440 14 1 0 -2.437999 -2.709326 1.305259 15 1 0 -1.782530 -2.837646 -0.381865 16 6 0 1.819887 0.320663 0.535804 17 8 0 1.938539 -0.078243 1.672393 18 8 0 2.802986 0.138853 -0.411888 19 6 0 3.960206 -0.647009 -0.021887 20 1 0 3.736444 -1.694137 -0.247921 21 1 0 4.757278 -0.253759 -0.661422 22 1 0 4.187962 -0.514191 1.042231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337143 0.000000 3 C 2.453894 3.093068 0.000000 4 C 1.473748 2.447373 1.337862 0.000000 5 H 1.093437 2.134828 3.227625 2.191375 0.000000 6 H 2.147625 1.090846 4.135076 3.467580 2.536906 7 H 2.729277 3.081884 1.097908 2.143653 3.485155 8 H 2.186402 3.192573 2.140417 1.097718 2.654165 9 C 2.460857 1.488136 3.051052 2.864249 3.475387 10 O 3.372141 2.434509 3.382363 3.630637 4.363266 11 O 3.002916 2.323665 3.477778 3.087198 4.000469 12 C 4.322285 3.687914 4.125513 4.079358 5.364435 13 H 4.435488 4.096690 3.680952 3.823090 5.486654 14 H 4.956761 4.313630 5.029437 4.789928 5.923009 15 H 4.831739 4.005126 4.547702 4.706988 5.894095 16 C 3.820293 4.432398 1.475372 2.463574 4.564359 17 O 4.418751 5.052703 2.431512 2.979156 5.144888 18 O 4.758865 5.265886 2.312797 3.568726 5.468851 19 C 6.122975 6.599100 3.672041 4.846379 6.848977 20 H 6.457313 6.730321 4.071965 5.254110 7.298920 21 H 6.738195 7.251672 4.304872 5.531182 7.380905 22 H 6.370340 6.970808 3.992601 4.975090 7.045472 6 7 8 9 10 6 H 0.000000 7 H 4.000361 0.000000 8 H 4.156667 3.129732 0.000000 9 C 2.183928 2.972856 3.590803 0.000000 10 O 2.945611 2.966983 4.478294 1.207048 0.000000 11 O 3.014595 3.774431 3.414380 1.376184 2.268772 12 C 4.362979 4.401215 4.318192 2.419139 2.716265 13 H 4.949160 4.093992 3.963574 2.913497 3.154735 14 H 4.864237 5.405024 4.842440 3.217689 3.657834 15 H 4.558518 4.570470 5.132298 2.558170 2.372318 16 C 5.506562 2.176292 2.738860 4.097726 4.290488 17 O 6.143034 3.305138 2.807975 4.658869 4.992644 18 O 6.280625 2.411346 4.027565 4.838268 4.707910 19 C 7.631882 3.837673 5.118251 6.017286 5.813783 20 H 7.741326 4.149694 5.568214 5.921055 5.581081 21 H 8.243575 4.291443 5.881417 6.755879 6.466088 22 H 8.041542 4.419645 5.009714 6.458577 6.427860 11 12 13 14 15 11 O 0.000000 12 C 1.453578 0.000000 13 H 2.060230 1.095271 0.000000 14 H 2.011642 1.094858 1.813029 0.000000 15 H 2.114208 1.095901 1.808392 1.814523 0.000000 16 C 4.201333 4.418440 3.640191 5.282280 4.877954 17 O 4.399039 4.434895 3.507482 5.119713 5.067606 18 O 5.172485 5.247251 4.472350 6.207144 5.466937 19 C 6.173333 5.963752 5.042517 6.852116 6.156907 20 H 6.014583 5.570245 4.648300 6.447226 5.637786 21 H 7.063345 6.921443 6.049908 7.853003 7.037309 22 H 6.423234 6.208374 5.205798 6.985066 6.563022 16 17 18 19 20 16 C 0.000000 17 O 1.210388 0.000000 18 O 1.377556 2.266854 0.000000 19 C 2.414203 2.698373 1.452184 0.000000 20 H 2.889089 3.087261 2.063512 1.094367 0.000000 21 H 3.223597 3.663713 2.008898 1.094976 1.813221 22 H 2.561489 2.376354 2.111655 1.096294 1.805722 21 22 21 H 0.000000 22 H 1.815043 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4062949 0.5414441 0.4812870 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.2465594024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000060 0.000036 0.000003 Rot= 1.000000 -0.000029 0.000031 -0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221356783756 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.56D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.28D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=2.00D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.21D-06 Max=3.55D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.99D-07 Max=5.14D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.52D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.14D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.20D-08 NDo= 69 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 0.000178696 -0.000100569 0.000071411 2 6 -0.000047845 0.000060215 0.000155336 3 6 0.000068305 -0.000462956 -0.000033365 4 6 0.000228486 -0.000149670 -0.000065160 5 1 0.000026253 -0.000006197 0.000010052 6 1 -0.000003757 0.000022596 0.000027728 7 1 -0.000010776 -0.000079101 0.000010618 8 1 0.000039649 0.000018285 -0.000015284 9 6 -0.000385053 -0.000007964 -0.000069504 10 8 -0.001181995 -0.000000613 -0.000328628 11 8 -0.000161724 -0.000111694 -0.000077259 12 6 -0.000555596 -0.000255302 -0.000405159 13 1 -0.000047698 -0.000055021 -0.000047717 14 1 -0.000048910 -0.000015697 -0.000034186 15 1 -0.000071300 -0.000000095 -0.000038899 16 6 0.000290964 0.000011014 0.000109066 17 8 0.000793507 0.000946146 0.000319004 18 8 0.000224407 -0.000381805 0.000019369 19 6 0.000519785 0.000412293 0.000305605 20 1 0.000082978 0.000036239 0.000072462 21 1 0.000023192 0.000035016 0.000008500 22 1 0.000038432 0.000084878 0.000006010 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181995 RMS 0.000278609 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 = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009081244 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 100 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 17.71803 # 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 -1.569078 1.977040 -0.052112 2 6 0 -2.365005 1.113471 -0.691309 3 6 0 0.671406 0.976486 -0.111315 4 6 0 -0.322683 1.528536 0.593601 5 1 0 -1.806467 3.040856 0.036159 6 1 0 -3.306347 1.388946 -1.168916 7 1 0 0.667158 0.918937 -1.207648 8 1 0 -0.293379 1.620931 1.687099 9 6 0 -2.001408 -0.324545 -0.810029 10 8 0 -1.588579 -0.924502 -1.772649 11 8 0 -2.193060 -0.923406 0.414085 12 6 0 -1.747468 -2.298786 0.564698 13 1 0 -0.723529 -2.263315 0.951788 14 1 0 -2.445296 -2.711694 1.300400 15 1 0 -1.793184 -2.838288 -0.388141 16 6 0 1.823448 0.320986 0.536760 17 8 0 1.945926 -0.069634 1.675815 18 8 0 2.804956 0.135451 -0.411869 19 6 0 3.966672 -0.641921 -0.018168 20 1 0 3.748183 -1.691512 -0.237801 21 1 0 4.761183 -0.248305 -0.660656 22 1 0 4.194617 -0.501648 1.044970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337096 0.000000 3 C 2.454462 3.094341 0.000000 4 C 1.473636 2.448336 1.337864 0.000000 5 H 1.093548 2.134476 3.228502 2.190769 0.000000 6 H 2.147373 1.090926 4.136564 3.468170 2.535873 7 H 2.730495 3.081958 1.097851 2.143804 3.488326 8 H 2.186110 3.194679 2.140189 1.097786 2.651646 9 C 2.461431 1.488015 3.053656 2.867439 3.475623 10 O 3.373363 2.434228 3.388409 3.635798 4.363865 11 O 3.003212 2.323861 3.477182 3.089103 4.000957 12 C 4.323768 3.688144 4.127390 4.084023 5.366061 13 H 4.438849 4.098402 3.684065 3.829766 5.490479 14 H 4.957951 4.313379 5.030849 4.794226 5.924377 15 H 4.832238 4.004409 4.550092 4.711193 5.894450 16 C 3.820801 4.436139 1.475426 2.463187 4.563395 17 O 4.419260 5.058373 2.431584 2.978577 5.142380 18 O 4.759522 5.269071 2.312944 3.568443 5.468759 19 C 6.124103 6.604896 3.672424 4.846000 6.847987 20 H 6.462664 6.741266 4.074404 5.256605 7.302362 21 H 6.737559 7.255200 4.304435 5.529559 7.378221 22 H 6.369275 6.975092 3.991853 4.973065 7.041309 6 7 8 9 10 6 H 0.000000 7 H 4.001394 0.000000 8 H 4.157958 3.129695 0.000000 9 C 2.183510 2.970791 3.596928 0.000000 10 O 2.944021 2.967464 4.486271 1.207068 0.000000 11 O 3.015339 3.768965 3.420966 1.376161 2.268745 12 C 4.362899 4.396063 4.328781 2.419088 2.716081 13 H 4.950489 4.089487 3.976567 2.914756 3.156468 14 H 4.863556 5.399922 4.853033 3.217052 3.656726 15 H 4.557277 4.565262 5.142050 2.557391 2.370929 16 C 5.510414 2.176583 2.737534 4.106102 4.304246 17 O 6.148684 3.305583 2.805820 4.671814 5.011529 18 O 6.284297 2.411906 4.026412 4.844715 4.719997 19 C 7.638419 3.839001 5.116294 6.028744 5.832570 20 H 7.753876 4.153042 5.568819 5.937495 5.605809 21 H 8.247664 4.292166 5.878315 6.764670 6.481763 22 H 8.046123 4.419877 5.005974 6.470171 6.446947 11 12 13 14 15 11 O 0.000000 12 C 1.453584 0.000000 13 H 2.060098 1.095239 0.000000 14 H 2.011753 1.094858 1.813024 0.000000 15 H 2.114294 1.095927 1.808360 1.814510 0.000000 16 C 4.206649 4.428931 3.652116 5.291736 4.890448 17 O 4.410452 4.454757 3.530218 5.138506 5.089823 18 O 5.175281 5.253928 4.479268 6.213151 5.476000 19 C 6.181292 5.977987 5.056453 6.865560 6.175504 20 H 6.026053 5.587036 4.662434 6.462664 5.660782 21 H 7.069110 6.933146 6.061543 7.864310 7.052802 22 H 6.432597 6.226454 5.224969 7.002713 6.585397 16 17 18 19 20 16 C 0.000000 17 O 1.210385 0.000000 18 O 1.377562 2.266808 0.000000 19 C 2.414238 2.698241 1.452202 0.000000 20 H 2.890449 3.088777 2.063437 1.094357 0.000000 21 H 3.223070 3.662880 2.008977 1.094976 1.813235 22 H 2.560751 2.375123 2.111737 1.096311 1.805708 21 22 21 H 0.000000 22 H 1.815032 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4070668 0.5396595 0.4799615 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.0837994880 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000054 0.000034 -0.000001 Rot= 1.000000 -0.000029 0.000030 -0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221468006054 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.56D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.28D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=2.01D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.20D-06 Max=3.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.97D-07 Max=5.10D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.51D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.15D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.19D-08 NDo= 69 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 0.000175652 -0.000101690 0.000070022 2 6 -0.000041820 0.000056208 0.000147597 3 6 0.000071762 -0.000445450 -0.000024844 4 6 0.000221194 -0.000150176 -0.000058362 5 1 0.000025737 -0.000006371 0.000009770 6 1 -0.000002937 0.000021923 0.000026330 7 1 -0.000009533 -0.000075738 0.000010979 8 1 0.000037944 0.000016630 -0.000014336 9 6 -0.000373532 -0.000009810 -0.000069650 10 8 -0.001150054 -0.000002672 -0.000317529 11 8 -0.000161634 -0.000111902 -0.000079459 12 6 -0.000553176 -0.000250194 -0.000395533 13 1 -0.000047697 -0.000054195 -0.000047764 14 1 -0.000048161 -0.000014648 -0.000032569 15 1 -0.000071611 -0.000000200 -0.000037340 16 6 0.000287291 0.000015296 0.000110724 17 8 0.000778749 0.000933651 0.000306896 18 8 0.000219337 -0.000373107 0.000023235 19 6 0.000503058 0.000400401 0.000290061 20 1 0.000080029 0.000036183 0.000071018 21 1 0.000021691 0.000032721 0.000006820 22 1 0.000037710 0.000083139 0.000003933 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150054 RMS 0.000272272 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 = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009303410 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 101 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 17.89522 # 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 -1.566819 1.975776 -0.051208 2 6 0 -2.365541 1.114173 -0.689473 3 6 0 0.672331 0.970941 -0.111656 4 6 0 -0.319963 1.526646 0.592921 5 1 0 -1.802588 3.040019 0.037636 6 1 0 -3.307125 1.392330 -1.165227 7 1 0 0.665684 0.907657 -1.207603 8 1 0 -0.287859 1.623496 1.686023 9 6 0 -2.006173 -0.324569 -0.810737 10 8 0 -1.599338 -0.924662 -1.775845 11 8 0 -2.194654 -0.924394 0.413371 12 6 0 -1.754523 -2.301995 0.559733 13 1 0 -0.729760 -2.271606 0.944983 14 1 0 -2.452660 -2.713962 1.295669 15 1 0 -1.804140 -2.838982 -0.394359 16 6 0 1.827045 0.321369 0.537755 17 8 0 1.953350 -0.060936 1.679207 18 8 0 2.806928 0.132047 -0.411815 19 6 0 3.973077 -0.636863 -0.014555 20 1 0 3.759759 -1.688855 -0.227641 21 1 0 4.764968 -0.243045 -0.660147 22 1 0 4.201330 -0.489052 1.047511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337048 0.000000 3 C 2.455024 3.095650 0.000000 4 C 1.473524 2.449297 1.337865 0.000000 5 H 1.093660 2.134124 3.229333 2.190163 0.000000 6 H 2.147117 1.091006 4.138073 3.468756 2.534835 7 H 2.731703 3.082114 1.097793 2.143953 3.491411 8 H 2.185821 3.196741 2.139963 1.097854 2.649174 9 C 2.462012 1.487894 3.056377 2.870637 3.475864 10 O 3.374607 2.433951 3.394601 3.640984 4.364483 11 O 3.003498 2.324053 3.476715 3.091004 4.001432 12 C 4.325252 3.688369 4.129466 4.088711 5.367681 13 H 4.442220 4.100088 3.687336 3.836482 5.494323 14 H 4.959076 4.313119 5.032359 4.798438 5.925667 15 H 4.832802 4.003711 4.552838 4.715529 5.894851 16 C 3.821289 4.439864 1.475480 2.462798 4.562391 17 O 4.419742 5.064024 2.431660 2.977983 5.139819 18 O 4.760151 5.272200 2.313081 3.568171 5.468633 19 C 6.125168 6.610576 3.672791 4.845616 6.846933 20 H 6.467850 6.752003 4.076786 5.258983 7.305636 21 H 6.736877 7.258585 4.303985 5.527975 7.375514 22 H 6.368211 6.979343 3.991126 4.971094 7.037131 6 7 8 9 10 6 H 0.000000 7 H 4.002488 0.000000 8 H 4.159211 3.129656 0.000000 9 C 2.183089 2.968957 3.602967 0.000000 10 O 2.942421 2.968268 4.494176 1.207088 0.000000 11 O 3.016086 3.763709 3.427427 1.376138 2.268716 12 C 4.362809 4.391212 4.339252 2.419035 2.715890 13 H 4.951790 4.085168 3.989515 2.915945 3.158058 14 H 4.862896 5.395050 4.863361 3.216442 3.655674 15 H 4.556007 4.560559 5.151777 2.556651 2.369614 16 C 5.514236 2.176871 2.736215 4.114514 4.318036 17 O 6.154298 3.306044 2.803636 4.684778 5.030407 18 O 6.287892 2.412421 4.025302 4.851142 4.732060 19 C 7.644803 3.840281 5.114369 6.040106 5.851221 20 H 7.766184 4.156381 5.569290 5.953760 5.630351 21 H 8.251560 4.292779 5.875334 6.773306 6.497213 22 H 8.050634 4.420083 5.002337 6.481762 6.465976 11 12 13 14 15 11 O 0.000000 12 C 1.453589 0.000000 13 H 2.059977 1.095208 0.000000 14 H 2.011857 1.094858 1.813021 0.000000 15 H 2.114374 1.095951 1.808326 1.814498 0.000000 16 C 4.212061 4.439611 3.664232 5.301277 4.903280 17 O 4.421972 4.474806 3.553199 5.157380 5.112332 18 O 5.178110 5.260732 4.486269 6.219207 5.485368 19 C 6.189242 5.992318 5.070481 6.879036 6.194337 20 H 6.037411 5.603856 4.676582 6.478076 5.683974 21 H 7.074816 6.944865 6.073181 7.875583 7.068430 22 H 6.442070 6.244747 5.244392 7.020498 6.608088 16 17 18 19 20 16 C 0.000000 17 O 1.210381 0.000000 18 O 1.377570 2.266762 0.000000 19 C 2.414272 2.698114 1.452220 0.000000 20 H 2.891750 3.090194 2.063369 1.094348 0.000000 21 H 3.222565 3.662095 2.009050 1.094976 1.813249 22 H 2.560052 2.373971 2.111813 1.096327 1.805692 21 22 21 H 0.000000 22 H 1.815022 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4078384 0.5378793 0.4786361 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.9207389003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000048 0.000032 -0.000004 Rot= 1.000000 -0.000029 0.000029 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221576616945 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.57D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.28D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=2.01D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.20D-06 Max=3.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.95D-07 Max=5.07D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.51D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.15D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.19D-08 NDo= 69 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 0.000172441 -0.000102723 0.000068751 2 6 -0.000036169 0.000052266 0.000140152 3 6 0.000075146 -0.000427921 -0.000016891 4 6 0.000213924 -0.000150569 -0.000051744 5 1 0.000025207 -0.000006537 0.000009510 6 1 -0.000002167 0.000021250 0.000024984 7 1 -0.000008312 -0.000072390 0.000011254 8 1 0.000036255 0.000014997 -0.000013375 9 6 -0.000362202 -0.000011583 -0.000069721 10 8 -0.001118260 -0.000004534 -0.000306667 11 8 -0.000161532 -0.000112140 -0.000081489 12 6 -0.000550142 -0.000245032 -0.000385941 13 1 -0.000047667 -0.000053328 -0.000047799 14 1 -0.000047334 -0.000013640 -0.000030977 15 1 -0.000071841 -0.000000273 -0.000035776 16 6 0.000283576 0.000019568 0.000112093 17 8 0.000763775 0.000920885 0.000294761 18 8 0.000214431 -0.000364335 0.000026973 19 6 0.000486561 0.000388193 0.000275138 20 1 0.000077110 0.000036095 0.000069596 21 1 0.000020236 0.000030395 0.000005263 22 1 0.000036964 0.000081355 0.000001904 ------------------------------------------------------------------- Cartesian Forces: Max 0.001118260 RMS 0.000265959 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009543128 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 102 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 18.07242 # 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 -1.564548 1.974468 -0.050297 2 6 0 -2.366017 1.114843 -0.687686 3 6 0 0.673316 0.965491 -0.111905 4 6 0 -0.317266 1.524703 0.592308 5 1 0 -1.798698 3.039134 0.039110 6 1 0 -3.307799 1.395693 -1.161650 7 1 0 0.664354 0.896618 -1.207440 8 1 0 -0.282456 1.625865 1.685006 9 6 0 -2.010907 -0.324617 -0.811464 10 8 0 -1.610052 -0.924842 -1.779014 11 8 0 -2.196287 -0.925406 0.412621 12 6 0 -1.761709 -2.305215 0.554772 13 1 0 -0.736088 -2.279968 0.938019 14 1 0 -2.460082 -2.716130 1.291072 15 1 0 -1.815397 -2.839726 -0.400516 16 6 0 1.830677 0.321815 0.538787 17 8 0 1.960809 -0.052148 1.682567 18 8 0 2.808904 0.128643 -0.411727 19 6 0 3.979421 -0.631840 -0.011046 20 1 0 3.771166 -1.686170 -0.217435 21 1 0 4.768635 -0.237995 -0.659892 22 1 0 4.208100 -0.476406 1.049855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337001 0.000000 3 C 2.455578 3.096995 0.000000 4 C 1.473412 2.450256 1.337866 0.000000 5 H 1.093771 2.133772 3.230117 2.189560 0.000000 6 H 2.146860 1.091087 4.139603 3.469337 2.533793 7 H 2.732900 3.082355 1.097735 2.144100 3.494408 8 H 2.185534 3.198756 2.139739 1.097922 2.646751 9 C 2.462600 1.487773 3.059218 2.873845 3.476109 10 O 3.375874 2.433679 3.400938 3.646195 4.365120 11 O 3.003773 2.324242 3.476383 3.092902 4.001896 12 C 4.326738 3.688589 4.131746 4.093421 5.369296 13 H 4.445597 4.101747 3.690767 3.843234 5.498184 14 H 4.960137 4.312851 5.033971 4.802562 5.926880 15 H 4.833429 4.003032 4.555949 4.719994 5.895299 16 C 3.821758 4.443576 1.475535 2.462410 4.561344 17 O 4.420196 5.069654 2.431739 2.977373 5.137204 18 O 4.760754 5.275277 2.313210 3.567913 5.468474 19 C 6.126172 6.616142 3.673142 4.845228 6.845819 20 H 6.472870 6.762531 4.079107 5.261242 7.308741 21 H 6.736156 7.261832 4.303522 5.526436 7.372790 22 H 6.367148 6.983562 3.990420 4.969177 7.032940 6 7 8 9 10 6 H 0.000000 7 H 4.003644 0.000000 8 H 4.160424 3.129616 0.000000 9 C 2.182664 2.967361 3.608917 0.000000 10 O 2.940810 2.969399 4.502005 1.207107 0.000000 11 O 3.016834 3.758675 3.433758 1.376117 2.268686 12 C 4.362708 4.386673 4.349598 2.418981 2.715693 13 H 4.953058 4.081045 4.002412 2.917062 3.159501 14 H 4.862259 5.390418 4.873414 3.215860 3.654681 15 H 4.554708 4.556375 5.161474 2.555949 2.368376 16 C 5.518028 2.177158 2.734903 4.122962 4.331855 17 O 6.159873 3.306523 2.801423 4.697761 5.049275 18 O 6.291410 2.412890 4.024235 4.857552 4.744098 19 C 7.651036 3.841512 5.112478 6.051371 5.869733 20 H 7.778249 4.159710 5.569624 5.969846 5.654702 21 H 8.255269 4.293283 5.872481 6.781789 6.512437 22 H 8.055075 4.420261 4.998805 6.493350 6.484942 11 12 13 14 15 11 O 0.000000 12 C 1.453595 0.000000 13 H 2.059869 1.095177 0.000000 14 H 2.011953 1.094858 1.813019 0.000000 15 H 2.114448 1.095975 1.808290 1.814488 0.000000 16 C 4.217572 4.450480 3.676540 5.310900 4.916451 17 O 4.433598 4.495039 3.576421 5.176326 5.135130 18 O 5.180975 5.267664 4.493349 6.225309 5.495043 19 C 6.197181 6.006739 5.084593 6.892531 6.213402 20 H 6.048655 5.620696 4.690737 6.493448 5.707355 21 H 7.080463 6.956594 6.084813 7.886810 7.084191 22 H 6.451654 6.263247 5.264061 7.038409 6.631091 16 17 18 19 20 16 C 0.000000 17 O 1.210378 0.000000 18 O 1.377578 2.266719 0.000000 19 C 2.414307 2.697992 1.452237 0.000000 20 H 2.892987 3.091509 2.063309 1.094339 0.000000 21 H 3.222082 3.661357 2.009118 1.094976 1.813263 22 H 2.559392 2.372896 2.111885 1.096342 1.805676 21 22 21 H 0.000000 22 H 1.815014 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4086099 0.5361034 0.4773106 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.7573757770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000043 0.000031 -0.000007 Rot= 1.000000 -0.000029 0.000029 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221682630823 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.49D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.57D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.27D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=2.02D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.19D-06 Max=3.50D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.93D-07 Max=5.03D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.51D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.15D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.18D-08 NDo= 69 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 0.000169075 -0.000103653 0.000067585 2 6 -0.000030885 0.000048389 0.000133005 3 6 0.000078438 -0.000410406 -0.000009496 4 6 0.000206686 -0.000150836 -0.000045314 5 1 0.000024663 -0.000006695 0.000009270 6 1 -0.000001443 0.000020577 0.000023689 7 1 -0.000007116 -0.000069066 0.000011446 8 1 0.000034586 0.000013392 -0.000012406 9 6 -0.000351051 -0.000013283 -0.000069709 10 8 -0.001086632 -0.000006203 -0.000296042 11 8 -0.000161394 -0.000112395 -0.000083341 12 6 -0.000546512 -0.000239828 -0.000376396 13 1 -0.000047610 -0.000052424 -0.000047824 14 1 -0.000046433 -0.000012673 -0.000029415 15 1 -0.000071990 -0.000000311 -0.000034206 16 6 0.000279807 0.000023812 0.000113179 17 8 0.000748594 0.000907843 0.000282615 18 8 0.000209669 -0.000355496 0.000030578 19 6 0.000470302 0.000375704 0.000260836 20 1 0.000074225 0.000035979 0.000068199 21 1 0.000018825 0.000028044 0.000003828 22 1 0.000036196 0.000079530 -0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.001086632 RMS 0.000259672 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 = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009803251 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 103 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 18.24961 # 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 -1.562267 1.973113 -0.049379 2 6 0 -2.366437 1.115479 -0.685948 3 6 0 0.674364 0.960141 -0.112064 4 6 0 -0.314593 1.522707 0.591763 5 1 0 -1.794798 3.038202 0.040583 6 1 0 -3.308371 1.399034 -1.158182 7 1 0 0.663172 0.885829 -1.207164 8 1 0 -0.277173 1.628034 1.684050 9 6 0 -2.015608 -0.324690 -0.812210 10 8 0 -1.620718 -0.925042 -1.782154 11 8 0 -2.197959 -0.926444 0.411835 12 6 0 -1.769024 -2.308445 0.549815 13 1 0 -0.742513 -2.288399 0.930893 14 1 0 -2.467555 -2.718200 1.286612 15 1 0 -1.826958 -2.840519 -0.406612 16 6 0 1.834345 0.322326 0.539854 17 8 0 1.968303 -0.043269 1.685892 18 8 0 2.810884 0.125239 -0.411604 19 6 0 3.985703 -0.626860 -0.007640 20 1 0 3.782398 -1.683462 -0.207180 21 1 0 4.772186 -0.233168 -0.659887 22 1 0 4.214925 -0.463714 1.052001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336953 0.000000 3 C 2.456127 3.098377 0.000000 4 C 1.473302 2.451212 1.337868 0.000000 5 H 1.093883 2.133420 3.230852 2.188957 0.000000 6 H 2.146600 1.091168 4.141155 3.469915 2.532748 7 H 2.734087 3.082683 1.097676 2.144243 3.497314 8 H 2.185251 3.200722 2.139516 1.097991 2.644380 9 C 2.463195 1.487653 3.062180 2.877059 3.476357 10 O 3.377163 2.433412 3.407421 3.651427 4.365774 11 O 3.004040 2.324427 3.476193 3.094799 4.002347 12 C 4.328224 3.688804 4.134234 4.098152 5.370905 13 H 4.448979 4.103375 3.694362 3.850019 5.502057 14 H 4.961133 4.312577 5.035688 4.806594 5.928015 15 H 4.834122 4.002373 4.559429 4.724589 5.895794 16 C 3.822207 4.447275 1.475589 2.462021 4.560257 17 O 4.420620 5.075262 2.431822 2.976745 5.134534 18 O 4.761333 5.278304 2.313332 3.567671 5.468285 19 C 6.127117 6.621596 3.673478 4.844839 6.844648 20 H 6.477722 6.772848 4.081368 5.263380 7.311678 21 H 6.735405 7.264947 4.303050 5.524947 7.370061 22 H 6.366091 6.987749 3.989735 4.967316 7.028738 6 7 8 9 10 6 H 0.000000 7 H 4.004864 0.000000 8 H 4.161596 3.129575 0.000000 9 C 2.182236 2.966009 3.614775 0.000000 10 O 2.939190 2.970862 4.509754 1.207126 0.000000 11 O 3.017584 3.753873 3.439957 1.376098 2.268656 12 C 4.362596 4.382459 4.359813 2.418926 2.715489 13 H 4.954293 4.077126 4.015249 2.918104 3.160793 14 H 4.861646 5.386038 4.883183 3.215307 3.653749 15 H 4.553378 4.552725 5.171138 2.555288 2.367215 16 C 5.521789 2.177443 2.733600 4.131447 4.345701 17 O 6.165410 3.307018 2.799182 4.710760 5.068130 18 O 6.294856 2.413313 4.023215 4.863944 4.756112 19 C 7.657121 3.842694 5.110623 6.062539 5.888104 20 H 7.790070 4.163028 5.569818 5.985750 5.678856 21 H 8.258800 4.293677 5.869764 6.790120 6.527434 22 H 8.059449 4.420412 4.995382 6.504933 6.503844 11 12 13 14 15 11 O 0.000000 12 C 1.453600 0.000000 13 H 2.059773 1.095147 0.000000 14 H 2.012041 1.094859 1.813019 0.000000 15 H 2.114517 1.095998 1.808252 1.814479 0.000000 16 C 4.223185 4.461539 3.689037 5.320601 4.929963 17 O 4.445330 4.515452 3.599882 5.195336 5.158215 18 O 5.183879 5.274723 4.500508 6.231453 5.505028 19 C 6.205110 6.021243 5.098782 6.906036 6.232696 20 H 6.059780 5.637547 4.704889 6.508764 5.730919 21 H 7.086052 6.968326 6.096429 7.897980 7.100079 22 H 6.461348 6.281948 5.283969 7.056436 6.654405 16 17 18 19 20 16 C 0.000000 17 O 1.210375 0.000000 18 O 1.377587 2.266678 0.000000 19 C 2.414341 2.697875 1.452253 0.000000 20 H 2.894159 3.092717 2.063257 1.094330 0.000000 21 H 3.221623 3.660669 2.009179 1.094977 1.813277 22 H 2.558772 2.371899 2.111951 1.096356 1.805658 21 22 21 H 0.000000 22 H 1.815006 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4093817 0.5343320 0.4759851 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.5937105584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000037 0.000029 -0.000010 Rot= 1.000000 -0.000029 0.000028 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221786062996 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.49D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.57D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.27D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=2.02D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.18D-06 Max=3.48D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.91D-07 Max=5.00D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.51D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.15D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.17D-08 NDo= 69 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 0.000165561 -0.000104480 0.000066519 2 6 -0.000025952 0.000044589 0.000126152 3 6 0.000081620 -0.000392940 -0.000002648 4 6 0.000199492 -0.000150965 -0.000039082 5 1 0.000024107 -0.000006843 0.000009049 6 1 -0.000000766 0.000019905 0.000022445 7 1 -0.000005948 -0.000065773 0.000011560 8 1 0.000032940 0.000011822 -0.000011433 9 6 -0.000340081 -0.000014910 -0.000069613 10 8 -0.001055180 -0.000007688 -0.000285644 11 8 -0.000161198 -0.000112655 -0.000085013 12 6 -0.000542302 -0.000234596 -0.000366908 13 1 -0.000047528 -0.000051487 -0.000047838 14 1 -0.000045459 -0.000011746 -0.000027885 15 1 -0.000072060 -0.000000315 -0.000032628 16 6 0.000275979 0.000028014 0.000113984 17 8 0.000733213 0.000894520 0.000270476 18 8 0.000205031 -0.000346604 0.000034040 19 6 0.000454291 0.000362971 0.000247148 20 1 0.000071376 0.000035841 0.000066827 21 1 0.000017457 0.000025673 0.000002516 22 1 0.000035406 0.000077667 -0.000002024 ------------------------------------------------------------------- Cartesian Forces: Max 0.001055180 RMS 0.000253412 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 = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.010086468 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 104 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 18.42680 # 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 -1.559976 1.971713 -0.048452 2 6 0 -2.366801 1.116082 -0.684256 3 6 0 0.675476 0.954897 -0.112137 4 6 0 -0.311947 1.520656 0.591287 5 1 0 -1.790892 3.037222 0.042058 6 1 0 -3.308845 1.402350 -1.154821 7 1 0 0.662143 0.875302 -1.206782 8 1 0 -0.272013 1.629996 1.683160 9 6 0 -2.020278 -0.324789 -0.812974 10 8 0 -1.631335 -0.925260 -1.785267 11 8 0 -2.199671 -0.927508 0.411012 12 6 0 -1.776465 -2.311686 0.544862 13 1 0 -0.749030 -2.296895 0.923597 14 1 0 -2.475069 -2.720174 1.282295 15 1 0 -1.838824 -2.841360 -0.412643 16 6 0 1.838051 0.322905 0.540955 17 8 0 1.975830 -0.034300 1.689180 18 8 0 2.812872 0.121836 -0.411446 19 6 0 3.991921 -0.621927 -0.004332 20 1 0 3.793451 -1.680736 -0.196871 21 1 0 4.775622 -0.228579 -0.660127 22 1 0 4.221805 -0.450981 1.053948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336906 0.000000 3 C 2.456668 3.099799 0.000000 4 C 1.473192 2.452166 1.337869 0.000000 5 H 1.093994 2.133068 3.231536 2.188356 0.000000 6 H 2.146338 1.091251 4.142731 3.470488 2.531700 7 H 2.735262 3.083100 1.097616 2.144384 3.500126 8 H 2.184971 3.202639 2.139295 1.098060 2.642062 9 C 2.463796 1.487533 3.065267 2.880280 3.476609 10 O 3.378472 2.433149 3.414049 3.656679 4.366445 11 O 3.004297 2.324609 3.476148 3.096694 4.002788 12 C 4.329710 3.689013 4.136935 4.102903 5.372507 13 H 4.452362 4.104971 3.698124 3.856834 5.505942 14 H 4.962064 4.312296 5.037511 4.810533 5.929071 15 H 4.834880 4.001735 4.563286 4.729315 5.896336 16 C 3.822637 4.450960 1.475643 2.461632 4.559127 17 O 4.421015 5.080848 2.431907 2.976101 5.131808 18 O 4.761891 5.281283 2.313446 3.567444 5.468069 19 C 6.128008 6.626939 3.673800 4.844451 6.843424 20 H 6.482407 6.782952 4.083566 5.265396 7.314445 21 H 6.734630 7.267937 4.302570 5.523515 7.367335 22 H 6.365039 6.991907 3.989072 4.965512 7.024529 6 7 8 9 10 6 H 0.000000 7 H 4.006148 0.000000 8 H 4.162728 3.129532 0.000000 9 C 2.181805 2.964909 3.620538 0.000000 10 O 2.937562 2.972660 4.517419 1.207144 0.000000 11 O 3.018334 3.749315 3.446020 1.376079 2.268624 12 C 4.362473 4.378579 4.369891 2.418868 2.715279 13 H 4.955491 4.073422 4.028021 2.919068 3.161929 14 H 4.861061 5.381919 4.892660 3.214787 3.652881 15 H 4.552018 4.549623 5.180763 2.554667 2.366134 16 C 5.525522 2.177725 2.732305 4.139968 4.359572 17 O 6.170907 3.307529 2.796912 4.723773 5.086967 18 O 6.298232 2.413691 4.022242 4.870322 4.768099 19 C 7.663061 3.843827 5.108808 6.073610 5.906332 20 H 7.801647 4.166335 5.569871 6.001468 5.702811 21 H 8.262158 4.293961 5.867190 6.798300 6.542202 22 H 8.063757 4.420534 4.992071 6.516512 6.522678 11 12 13 14 15 11 O 0.000000 12 C 1.453605 0.000000 13 H 2.059690 1.095118 0.000000 14 H 2.012120 1.094859 1.813019 0.000000 15 H 2.114580 1.096020 1.808212 1.814472 0.000000 16 C 4.228903 4.472785 3.701723 5.330377 4.943818 17 O 4.457167 4.536041 3.623577 5.214400 5.181586 18 O 5.186824 5.281909 4.507743 6.237635 5.515325 19 C 6.213027 6.035825 5.113042 6.919539 6.252215 20 H 6.070781 5.654399 4.719029 6.524010 5.754662 21 H 7.091584 6.980056 6.108019 7.909081 7.116093 22 H 6.471151 6.300844 5.304111 7.074567 6.678026 16 17 18 19 20 16 C 0.000000 17 O 1.210371 0.000000 18 O 1.377596 2.266638 0.000000 19 C 2.414374 2.697761 1.452268 0.000000 20 H 2.895264 3.093814 2.063213 1.094322 0.000000 21 H 3.221189 3.660031 2.009235 1.094977 1.813292 22 H 2.558192 2.370980 2.112011 1.096369 1.805639 21 22 21 H 0.000000 22 H 1.815001 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4101537 0.5325652 0.4746595 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.4297463310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000032 0.000027 -0.000013 Rot= 1.000000 -0.000029 0.000027 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221886929664 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.50D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.58D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.26D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=2.02D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.18D-06 Max=3.46D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.89D-07 Max=4.96D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.50D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.15D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.16D-08 NDo= 69 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 0.000161913 -0.000105188 0.000065543 2 6 -0.000021362 0.000040863 0.000119595 3 6 0.000084670 -0.000375557 0.000003662 4 6 0.000192355 -0.000150944 -0.000033061 5 1 0.000023538 -0.000006982 0.000008845 6 1 -0.000000134 0.000019234 0.000021254 7 1 -0.000004813 -0.000062515 0.000011602 8 1 0.000031319 0.000010290 -0.000010461 9 6 -0.000329281 -0.000016455 -0.000069429 10 8 -0.001023922 -0.000008996 -0.000275474 11 8 -0.000160925 -0.000112917 -0.000086498 12 6 -0.000537528 -0.000229341 -0.000357487 13 1 -0.000047425 -0.000050519 -0.000047844 14 1 -0.000044412 -0.000010860 -0.000026391 15 1 -0.000072052 -0.000000283 -0.000031043 16 6 0.000272086 0.000032152 0.000114519 17 8 0.000717647 0.000880913 0.000258362 18 8 0.000200503 -0.000337665 0.000037355 19 6 0.000438534 0.000350031 0.000234071 20 1 0.000068566 0.000035685 0.000065482 21 1 0.000016128 0.000023286 0.000001324 22 1 0.000034597 0.000075768 -0.000003926 ------------------------------------------------------------------- Cartesian Forces: Max 0.001023922 RMS 0.000247180 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 = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.010395747 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 105 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 18.60399 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.557679 1.970266 -0.047513 2 6 0 -2.367111 1.116649 -0.682610 3 6 0 0.676654 0.949762 -0.112126 4 6 0 -0.309327 1.518551 0.590880 5 1 0 -1.786981 3.036192 0.043538 6 1 0 -3.309222 1.405641 -1.151565 7 1 0 0.661269 0.865046 -1.206299 8 1 0 -0.266980 1.631747 1.682338 9 6 0 -2.024916 -0.324913 -0.813756 10 8 0 -1.641900 -0.925496 -1.788353 11 8 0 -2.201424 -0.928601 0.410153 12 6 0 -1.784030 -2.314936 0.539913 13 1 0 -0.755638 -2.305456 0.916128 14 1 0 -2.482616 -2.722052 1.278123 15 1 0 -1.850997 -2.842247 -0.418609 16 6 0 1.841793 0.323554 0.542088 17 8 0 1.983388 -0.025240 1.692429 18 8 0 2.814866 0.118436 -0.411252 19 6 0 3.998075 -0.617047 -0.001122 20 1 0 3.804318 -1.677997 -0.186501 21 1 0 4.778947 -0.224242 -0.660607 22 1 0 4.228738 -0.438208 1.055697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336858 0.000000 3 C 2.457203 3.101259 0.000000 4 C 1.473084 2.453116 1.337870 0.000000 5 H 1.094106 2.132718 3.232169 2.187757 0.000000 6 H 2.146074 1.091333 4.144330 3.471057 2.530649 7 H 2.736426 3.083608 1.097556 2.144523 3.502841 8 H 2.184694 3.204506 2.139077 1.098129 2.639799 9 C 2.464403 1.487414 3.068479 2.883507 3.476865 10 O 3.379800 2.432890 3.420822 3.661948 4.367132 11 O 3.004546 2.324786 3.476256 3.098589 4.003218 12 C 4.331196 3.689217 4.139852 4.107672 5.374101 13 H 4.455745 4.106533 3.702055 3.863678 5.509835 14 H 4.962929 4.312011 5.039444 4.814375 5.930049 15 H 4.835703 4.001116 4.567525 4.734171 5.896925 16 C 3.823049 4.454634 1.475697 2.461243 4.557956 17 O 4.421379 5.086409 2.431995 2.975439 5.129024 18 O 4.762429 5.284218 2.313554 3.567236 5.467827 19 C 6.128846 6.632174 3.674106 4.844064 6.842151 20 H 6.486922 6.792843 4.085699 5.267287 7.317043 21 H 6.733838 7.270806 4.302084 5.522144 7.364622 22 H 6.363996 6.996036 3.988430 4.963768 7.020314 6 7 8 9 10 6 H 0.000000 7 H 4.007498 0.000000 8 H 4.163817 3.129489 0.000000 9 C 2.181370 2.964065 3.626202 0.000000 10 O 2.935926 2.974796 4.524996 1.207162 0.000000 11 O 3.019084 3.745010 3.451943 1.376063 2.268591 12 C 4.362339 4.375046 4.379826 2.418809 2.715063 13 H 4.956651 4.069939 4.040721 2.919951 3.162905 14 H 4.860505 5.378070 4.901836 3.214300 3.652081 15 H 4.550626 4.547082 5.190347 2.554087 2.365134 16 C 5.529225 2.178006 2.731019 4.148525 4.373465 17 O 6.176362 3.308056 2.794613 4.736799 5.105782 18 O 6.301541 2.414023 4.021319 4.876685 4.780059 19 C 7.668858 3.844910 5.107035 6.084582 5.924412 20 H 7.812978 4.169630 5.569779 6.016997 5.726559 21 H 8.265352 4.294136 5.864765 6.806330 6.556740 22 H 8.068001 4.420626 4.988875 6.528084 6.541442 11 12 13 14 15 11 O 0.000000 12 C 1.453609 0.000000 13 H 2.059621 1.095089 0.000000 14 H 2.012190 1.094860 1.813021 0.000000 15 H 2.114636 1.096041 1.808170 1.814466 0.000000 16 C 4.234726 4.484220 3.714599 5.340223 4.958017 17 O 4.469110 4.556801 3.647504 5.233510 5.205239 18 O 5.189814 5.289222 4.515051 6.243851 5.525937 19 C 6.220933 6.050478 5.127364 6.933027 6.271958 20 H 6.081656 5.671244 4.733149 6.539168 5.778576 21 H 7.097058 6.991775 6.119573 7.920102 7.132227 22 H 6.481065 6.319931 5.324481 7.092791 6.701952 16 17 18 19 20 16 C 0.000000 17 O 1.210368 0.000000 18 O 1.377606 2.266599 0.000000 19 C 2.414407 2.697650 1.452283 0.000000 20 H 2.896300 3.094798 2.063177 1.094313 0.000000 21 H 3.220780 3.659444 2.009283 1.094978 1.813306 22 H 2.557652 2.370141 2.112066 1.096382 1.805620 21 22 21 H 0.000000 22 H 1.814996 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4109262 0.5308031 0.4733339 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.2654886925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000026 0.000024 -0.000016 Rot= 1.000000 -0.000029 0.000026 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221985247885 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.50D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.58D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.26D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.17D-06 Max=3.44D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.88D-07 Max=4.92D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.50D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.16D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.16D-08 NDo= 69 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 0.000158139 -0.000105779 0.000064645 2 6 -0.000017103 0.000037228 0.000113332 3 6 0.000087578 -0.000358293 0.000009449 4 6 0.000185287 -0.000150761 -0.000027256 5 1 0.000022958 -0.000007111 0.000008656 6 1 0.000000453 0.000018566 0.000020113 7 1 -0.000003714 -0.000059301 0.000011576 8 1 0.000029727 0.000008801 -0.000009495 9 6 -0.000318655 -0.000017928 -0.000069150 10 8 -0.000992870 -0.000010129 -0.000265526 11 8 -0.000160561 -0.000113165 -0.000087796 12 6 -0.000532204 -0.000224077 -0.000348145 13 1 -0.000047302 -0.000049523 -0.000047841 14 1 -0.000043296 -0.000010013 -0.000024934 15 1 -0.000071967 -0.000000216 -0.000029449 16 6 0.000268114 0.000036218 0.000114785 17 8 0.000701905 0.000867016 0.000246291 18 8 0.000196071 -0.000328693 0.000040517 19 6 0.000423037 0.000336918 0.000221596 20 1 0.000065799 0.000035518 0.000064166 21 1 0.000014835 0.000020888 0.000000254 22 1 0.000033770 0.000073836 -0.000005789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992870 RMS 0.000240979 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.010734547 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 106 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 18.78118 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.555377 1.968771 -0.046562 2 6 0 -2.367370 1.117181 -0.681008 3 6 0 0.677898 0.944743 -0.112035 4 6 0 -0.306734 1.516392 0.590542 5 1 0 -1.783068 3.035112 0.045024 6 1 0 -3.309507 1.408904 -1.148412 7 1 0 0.660553 0.855070 -1.205722 8 1 0 -0.262076 1.633282 1.681589 9 6 0 -2.029521 -0.325064 -0.814556 10 8 0 -1.652411 -0.925748 -1.791411 11 8 0 -2.203219 -0.929723 0.409258 12 6 0 -1.791717 -2.318195 0.534969 13 1 0 -0.762334 -2.314076 0.908479 14 1 0 -2.490186 -2.723837 1.274102 15 1 0 -1.863478 -2.843178 -0.424507 16 6 0 1.845573 0.324275 0.543250 17 8 0 1.990975 -0.016089 1.695636 18 8 0 2.816870 0.115040 -0.411021 19 6 0 4.004164 -0.612228 0.001995 20 1 0 3.814995 -1.675248 -0.176065 21 1 0 4.782161 -0.220172 -0.661325 22 1 0 4.235724 -0.425401 1.057246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336810 0.000000 3 C 2.457731 3.102760 0.000000 4 C 1.472976 2.454064 1.337870 0.000000 5 H 1.094218 2.132367 3.232749 2.187159 0.000000 6 H 2.145808 1.091417 4.145952 3.471622 2.529595 7 H 2.737577 3.084209 1.097495 2.144658 3.505458 8 H 2.184420 3.206320 2.138860 1.098199 2.637592 9 C 2.465017 1.487295 3.071818 2.886738 3.477125 10 O 3.381147 2.432636 3.427737 3.667233 4.367834 11 O 3.004786 2.324961 3.476522 3.100484 4.003637 12 C 4.332680 3.689415 4.142991 4.112459 5.375687 13 H 4.459126 4.108058 3.706159 3.870548 5.513735 14 H 4.963728 4.311724 5.041489 4.818118 5.930948 15 H 4.836593 4.000518 4.572152 4.739159 5.897560 16 C 3.823442 4.458295 1.475751 2.460854 4.556742 17 O 4.421712 5.091946 2.432086 2.974760 5.126183 18 O 4.762950 5.287109 2.313655 3.567046 5.467561 19 C 6.129634 6.637303 3.674398 4.843681 6.840833 20 H 6.491267 6.802519 4.087766 5.269052 7.319473 21 H 6.733038 7.273561 4.301595 5.520840 7.361932 22 H 6.362964 7.000138 3.987811 4.962086 7.016096 6 7 8 9 10 6 H 0.000000 7 H 4.008914 0.000000 8 H 4.164863 3.129445 0.000000 9 C 2.180933 2.963482 3.631766 0.000000 10 O 2.934283 2.977271 4.532483 1.207179 0.000000 11 O 3.019832 3.740967 3.457724 1.376047 2.268557 12 C 4.362193 4.371869 4.389613 2.418748 2.714841 13 H 4.957769 4.066687 4.053344 2.920751 3.163717 14 H 4.859981 5.374501 4.910703 3.213848 3.651351 15 H 4.549203 4.545115 5.199887 2.553549 2.364216 16 C 5.532900 2.178283 2.729744 4.157118 4.387378 17 O 6.181773 3.308598 2.792286 4.749834 5.124572 18 O 6.304785 2.414311 4.020446 4.883036 4.791992 19 C 7.674515 3.845943 5.105306 6.095455 5.942343 20 H 7.824064 4.172914 5.569539 6.032333 5.750098 21 H 8.268387 4.294202 5.862497 6.814213 6.571046 22 H 8.072181 4.420688 4.985798 6.539649 6.560132 11 12 13 14 15 11 O 0.000000 12 C 1.453613 0.000000 13 H 2.059565 1.095060 0.000000 14 H 2.012250 1.094862 1.813024 0.000000 15 H 2.114687 1.096062 1.808126 1.814463 0.000000 16 C 4.240658 4.495842 3.727663 5.350134 4.972562 17 O 4.481156 4.577728 3.671658 5.252656 5.229173 18 O 5.192849 5.296659 4.522431 6.250096 5.536867 19 C 6.228826 6.065197 5.141741 6.946490 6.291921 20 H 6.092398 5.688073 4.747239 6.554222 5.802658 21 H 7.102475 7.003477 6.131080 7.931030 7.148480 22 H 6.491087 6.339202 5.345073 7.111096 6.726180 16 17 18 19 20 16 C 0.000000 17 O 1.210365 0.000000 18 O 1.377618 2.266562 0.000000 19 C 2.414438 2.697541 1.452297 0.000000 20 H 2.897263 3.095663 2.063151 1.094305 0.000000 21 H 3.220399 3.658912 2.009325 1.094980 1.813321 22 H 2.557152 2.369383 2.112116 1.096394 1.805599 21 22 21 H 0.000000 22 H 1.814993 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4116992 0.5290459 0.4720083 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.1009460277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000020 0.000022 -0.000019 Rot= 1.000000 -0.000029 0.000025 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222081035522 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.51D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.59D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.52D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.16D-06 Max=3.42D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.86D-07 Max=4.89D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.50D-07 Max=1.37D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.16D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.15D-08 NDo= 69 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 0.000154249 -0.000106240 0.000063820 2 6 -0.000013164 0.000033677 0.000107360 3 6 0.000090322 -0.000341175 0.000014725 4 6 0.000178298 -0.000150413 -0.000021683 5 1 0.000022368 -0.000007228 0.000008483 6 1 0.000000997 0.000017899 0.000019023 7 1 -0.000002653 -0.000056136 0.000011488 8 1 0.000028168 0.000007359 -0.000008540 9 6 -0.000308194 -0.000019315 -0.000068776 10 8 -0.000962043 -0.000011096 -0.000255795 11 8 -0.000160093 -0.000113398 -0.000088901 12 6 -0.000526342 -0.000218809 -0.000338887 13 1 -0.000047163 -0.000048502 -0.000047831 14 1 -0.000042112 -0.000009205 -0.000023519 15 1 -0.000071807 -0.000000113 -0.000027846 16 6 0.000264068 0.000040189 0.000114795 17 8 0.000685997 0.000852828 0.000234280 18 8 0.000191717 -0.000319695 0.000043521 19 6 0.000407807 0.000323668 0.000209718 20 1 0.000063078 0.000035344 0.000062879 21 1 0.000013576 0.000018486 -0.000000697 22 1 0.000032926 0.000071874 -0.000007617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962043 RMS 0.000234809 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.011106777 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 107 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 18.95837 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.553072 1.967230 -0.045597 2 6 0 -2.367579 1.117676 -0.679449 3 6 0 0.679209 0.939842 -0.111866 4 6 0 -0.304170 1.514179 0.590275 5 1 0 -1.779156 3.033982 0.046520 6 1 0 -3.309700 1.412139 -1.145358 7 1 0 0.659997 0.845382 -1.205058 8 1 0 -0.257304 1.634598 1.680916 9 6 0 -2.034095 -0.325240 -0.815373 10 8 0 -1.662865 -0.926015 -1.794443 11 8 0 -2.205057 -0.930875 0.408328 12 6 0 -1.799522 -2.321462 0.530029 13 1 0 -0.769115 -2.322756 0.900644 14 1 0 -2.497769 -2.725531 1.270234 15 1 0 -1.876270 -2.844152 -0.430335 16 6 0 1.849389 0.325071 0.544439 17 8 0 1.998591 -0.006846 1.698799 18 8 0 2.818883 0.111648 -0.410755 19 6 0 4.010185 -0.607474 0.005021 20 1 0 3.825476 -1.672495 -0.165556 21 1 0 4.785266 -0.216384 -0.662274 22 1 0 4.242761 -0.412562 1.058597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336761 0.000000 3 C 2.458251 3.104302 0.000000 4 C 1.472870 2.455009 1.337871 0.000000 5 H 1.094330 2.132018 3.233275 2.186562 0.000000 6 H 2.145540 1.091500 4.147598 3.472182 2.528540 7 H 2.738716 3.084902 1.097434 2.144790 3.507974 8 H 2.184149 3.208082 2.138646 1.098269 2.635442 9 C 2.465635 1.487177 3.075285 2.889974 3.477388 10 O 3.382512 2.432387 3.434793 3.672530 4.368552 11 O 3.005020 2.325131 3.476949 3.102380 4.004046 12 C 4.334163 3.689607 4.146353 4.117262 5.377265 13 H 4.462504 4.109544 3.710440 3.877443 5.517639 14 H 4.964462 4.311434 5.043645 4.821760 5.931768 15 H 4.837549 3.999941 4.577172 4.744279 5.898243 16 C 3.823817 4.461944 1.475805 2.460467 4.555487 17 O 4.422014 5.097455 2.432179 2.974063 5.123283 18 O 4.763456 5.289959 2.313751 3.566877 5.467275 19 C 6.130375 6.642327 3.674677 4.843304 6.839473 20 H 6.495442 6.811979 4.089765 5.270687 7.321735 21 H 6.732235 7.276208 4.301106 5.519609 7.359273 22 H 6.361944 7.004214 3.987214 4.960467 7.011879 6 7 8 9 10 6 H 0.000000 7 H 4.010396 0.000000 8 H 4.165865 3.129400 0.000000 9 C 2.180492 2.963164 3.637225 0.000000 10 O 2.932635 2.980086 4.539874 1.207195 0.000000 11 O 3.020578 3.737197 3.463361 1.376033 2.268523 12 C 4.362034 4.369058 4.399248 2.418685 2.714612 13 H 4.958844 4.063673 4.065885 2.921465 3.164359 14 H 4.859489 5.371218 4.919255 3.213433 3.650694 15 H 4.547746 4.543733 5.209379 2.553053 2.363383 16 C 5.536546 2.178558 2.728479 4.165746 4.401309 17 O 6.187140 3.309156 2.789932 4.762876 5.143333 18 O 6.307967 2.414554 4.019626 4.889374 4.803894 19 C 7.680035 3.846926 5.103624 6.106228 5.960121 20 H 7.834904 4.176186 5.569149 6.047473 5.773421 21 H 8.271272 4.294160 5.860392 6.821948 6.585118 22 H 8.076300 4.420718 4.982843 6.551206 6.578745 11 12 13 14 15 11 O 0.000000 12 C 1.453617 0.000000 13 H 2.059523 1.095032 0.000000 14 H 2.012301 1.094863 1.813028 0.000000 15 H 2.114730 1.096081 1.808079 1.814461 0.000000 16 C 4.246700 4.507649 3.740913 5.360107 4.987454 17 O 4.493306 4.598818 3.696036 5.271828 5.253385 18 O 5.195933 5.304221 4.529880 6.256365 5.548116 19 C 6.236704 6.079974 5.156166 6.959914 6.312101 20 H 6.103005 5.704874 4.761290 6.569156 5.826902 21 H 7.107834 7.015153 6.142529 7.941852 7.164846 22 H 6.501219 6.358652 5.365882 7.129471 6.750709 16 17 18 19 20 16 C 0.000000 17 O 1.210363 0.000000 18 O 1.377629 2.266526 0.000000 19 C 2.414467 2.697434 1.452311 0.000000 20 H 2.898151 3.096404 2.063133 1.094297 0.000000 21 H 3.220047 3.658433 2.009361 1.094981 1.813336 22 H 2.556694 2.368705 2.112160 1.096405 1.805577 21 22 21 H 0.000000 22 H 1.814992 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4124728 0.5272938 0.4706828 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.9361292795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000015 0.000019 -0.000021 Rot= 1.000000 -0.000029 0.000025 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222174311190 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.52D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.59D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.34D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.16D-06 Max=3.40D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.85D-07 Max=4.85D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.50D-07 Max=1.37D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.16D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.14D-08 NDo= 69 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 0.000150259 -0.000106567 0.000063059 2 6 -0.000009534 0.000030218 0.000101678 3 6 0.000092886 -0.000324239 0.000019500 4 6 0.000171402 -0.000149886 -0.000016351 5 1 0.000021767 -0.000007333 0.000008323 6 1 0.000001499 0.000017235 0.000017985 7 1 -0.000001633 -0.000053025 0.000011341 8 1 0.000026641 0.000005965 -0.000007599 9 6 -0.000297908 -0.000020618 -0.000068299 10 8 -0.000931448 -0.000011898 -0.000246279 11 8 -0.000159507 -0.000113604 -0.000089820 12 6 -0.000519957 -0.000213547 -0.000329725 13 1 -0.000047012 -0.000047456 -0.000047814 14 1 -0.000040860 -0.000008437 -0.000022147 15 1 -0.000071571 0.000000026 -0.000026231 16 6 0.000259936 0.000044048 0.000114562 17 8 0.000669938 0.000838347 0.000222346 18 8 0.000187429 -0.000310684 0.000046358 19 6 0.000392856 0.000310319 0.000198430 20 1 0.000060403 0.000035171 0.000061622 21 1 0.000012347 0.000016081 -0.000001527 22 1 0.000032067 0.000069883 -0.000009412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931448 RMS 0.000228672 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.011516834 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 108 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 19.13557 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.550765 1.965642 -0.044617 2 6 0 -2.367739 1.118134 -0.677931 3 6 0 0.680590 0.935066 -0.111622 4 6 0 -0.301635 1.511911 0.590078 5 1 0 -1.775246 3.032801 0.048029 6 1 0 -3.309807 1.415344 -1.142401 7 1 0 0.659604 0.835993 -1.204312 8 1 0 -0.252667 1.635691 1.680321 9 6 0 -2.038636 -0.325443 -0.816207 10 8 0 -1.673260 -0.926297 -1.797447 11 8 0 -2.206938 -0.932059 0.407363 12 6 0 -1.807442 -2.324738 0.525093 13 1 0 -0.775979 -2.331491 0.892616 14 1 0 -2.505356 -2.727137 1.266525 15 1 0 -1.889374 -2.845166 -0.436092 16 6 0 1.853243 0.325943 0.545654 17 8 0 2.006232 0.002487 1.701916 18 8 0 2.820906 0.108261 -0.410452 19 6 0 4.016139 -0.602791 0.007959 20 1 0 3.835755 -1.669742 -0.154967 21 1 0 4.788264 -0.212893 -0.663451 22 1 0 4.249849 -0.399694 1.059746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336713 0.000000 3 C 2.458764 3.105886 0.000000 4 C 1.472765 2.455950 1.337871 0.000000 5 H 1.094442 2.131669 3.233746 2.185967 0.000000 6 H 2.145270 1.091585 4.149269 3.472737 2.527482 7 H 2.739841 3.085690 1.097372 2.144920 3.510387 8 H 2.183882 3.209789 2.138435 1.098339 2.633352 9 C 2.466260 1.487059 3.078881 2.893213 3.477654 10 O 3.383893 2.432143 3.441989 3.677838 4.369284 11 O 3.005248 2.325298 3.477544 3.104280 4.004446 12 C 4.335645 3.689793 4.149943 4.122082 5.378834 13 H 4.465876 4.110989 3.714899 3.884362 5.521547 14 H 4.965129 4.311143 5.045916 4.825297 5.932510 15 H 4.838572 3.999384 4.582591 4.749533 5.898974 16 C 3.824174 4.465581 1.475858 2.460080 4.554190 17 O 4.422283 5.102937 2.432273 2.973348 5.120325 18 O 4.763949 5.292771 2.313841 3.566729 5.466969 19 C 6.131072 6.647250 3.674942 4.842933 6.838076 20 H 6.499445 6.821223 4.091695 5.272191 7.323827 21 H 6.731438 7.278752 4.300618 5.518456 7.356657 22 H 6.360940 7.008266 3.986640 4.958914 7.007664 6 7 8 9 10 6 H 0.000000 7 H 4.011945 0.000000 8 H 4.166823 3.129355 0.000000 9 C 2.180049 2.963116 3.642579 0.000000 10 O 2.930981 2.983242 4.547169 1.207211 0.000000 11 O 3.021322 3.733706 3.468852 1.376020 2.268487 12 C 4.361863 4.366621 4.408727 2.418620 2.714376 13 H 4.959873 4.060905 4.078341 2.922089 3.164826 14 H 4.859034 5.368230 4.927484 3.213057 3.650114 15 H 4.546256 4.542948 5.218821 2.552601 2.362637 16 C 5.540163 2.178831 2.727226 4.174409 4.415253 17 O 6.192461 3.309728 2.787552 4.775923 5.162058 18 O 6.311090 2.414754 4.018859 4.895701 4.815766 19 C 7.685420 3.847860 5.101990 6.116901 5.977743 20 H 7.845497 4.179445 5.568605 6.062412 5.796525 21 H 8.274013 4.294011 5.858456 6.829536 6.598954 22 H 8.080359 4.420717 4.980015 6.562755 6.597279 11 12 13 14 15 11 O 0.000000 12 C 1.453621 0.000000 13 H 2.059496 1.095004 0.000000 14 H 2.012341 1.094865 1.813033 0.000000 15 H 2.114768 1.096100 1.808030 1.814461 0.000000 16 C 4.252853 4.519640 3.754350 5.370134 5.002693 17 O 4.505557 4.620065 3.720634 5.291015 5.277873 18 O 5.199067 5.311905 4.537395 6.262652 5.559688 19 C 6.244568 6.094804 5.170630 6.973287 6.332496 20 H 6.113470 5.721640 4.775293 6.583951 5.851303 21 H 7.113135 7.026796 6.153909 7.952555 7.181323 22 H 6.511459 6.378277 5.386902 7.147904 6.775538 16 17 18 19 20 16 C 0.000000 17 O 1.210360 0.000000 18 O 1.377641 2.266491 0.000000 19 C 2.414494 2.697328 1.452324 0.000000 20 H 2.898962 3.097017 2.063125 1.094289 0.000000 21 H 3.219725 3.658012 2.009389 1.094983 1.813351 22 H 2.556278 2.368110 2.112198 1.096415 1.805554 21 22 21 H 0.000000 22 H 1.814992 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4132469 0.5255470 0.4693574 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.7710524885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000009 0.000016 -0.000024 Rot= 1.000000 -0.000029 0.000024 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222265094221 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.53D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.59D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.27D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.15D-06 Max=3.38D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.83D-07 Max=4.81D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.49D-07 Max=1.37D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.16D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.13D-08 NDo= 69 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 0.000146175 -0.000106760 0.000062349 2 6 -0.000006208 0.000026865 0.000096286 3 6 0.000095268 -0.000307514 0.000023796 4 6 0.000164606 -0.000149182 -0.000011266 5 1 0.000021159 -0.000007426 0.000008174 6 1 0.000001959 0.000016575 0.000016996 7 1 -0.000000657 -0.000049974 0.000011143 8 1 0.000025152 0.000004627 -0.000006679 9 6 -0.000287780 -0.000021842 -0.000067735 10 8 -0.000901106 -0.000012539 -0.000236965 11 8 -0.000158799 -0.000113780 -0.000090542 12 6 -0.000513061 -0.000208298 -0.000320662 13 1 -0.000046851 -0.000046389 -0.000047791 14 1 -0.000039542 -0.000007707 -0.000020822 15 1 -0.000071262 0.000000203 -0.000024604 16 6 0.000255715 0.000047788 0.000114082 17 8 0.000653736 0.000823570 0.000210505 18 8 0.000183194 -0.000301673 0.000049033 19 6 0.000378181 0.000296905 0.000187718 20 1 0.000057780 0.000035004 0.000060396 21 1 0.000011146 0.000013679 -0.000002237 22 1 0.000031194 0.000067867 -0.000011175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000901106 RMS 0.000222569 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.011969260 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 109 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 19.31276 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.548459 1.964006 -0.043620 2 6 0 -2.367853 1.118555 -0.676451 3 6 0 0.682039 0.930417 -0.111308 4 6 0 -0.299130 1.509590 0.589952 5 1 0 -1.771342 3.031569 0.049552 6 1 0 -3.309828 1.418516 -1.139538 7 1 0 0.659375 0.826908 -1.203490 8 1 0 -0.248165 1.636558 1.679808 9 6 0 -2.043144 -0.325672 -0.817057 10 8 0 -1.683594 -0.926592 -1.800425 11 8 0 -2.208862 -0.933275 0.406364 12 6 0 -1.815475 -2.328022 0.520162 13 1 0 -0.782922 -2.340279 0.884387 14 1 0 -2.512935 -2.728655 1.262978 15 1 0 -1.902792 -2.846219 -0.441774 16 6 0 1.857134 0.326894 0.546891 17 8 0 2.013898 0.011910 1.704983 18 8 0 2.822941 0.104881 -0.410113 19 6 0 4.022025 -0.598186 0.010812 20 1 0 3.845826 -1.666993 -0.144290 21 1 0 4.791156 -0.209713 -0.664849 22 1 0 4.256987 -0.386799 1.060695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336664 0.000000 3 C 2.459270 3.107511 0.000000 4 C 1.472661 2.456889 1.337871 0.000000 5 H 1.094554 2.131321 3.234160 2.185374 0.000000 6 H 2.144998 1.091670 4.150964 3.473288 2.526423 7 H 2.740953 3.086574 1.097310 2.145046 3.512695 8 H 2.183618 3.211442 2.138226 1.098410 2.631323 9 C 2.466889 1.486942 3.082607 2.896454 3.477923 10 O 3.385289 2.431903 3.449321 3.683154 4.370029 11 O 3.005470 2.325461 3.478310 3.106182 4.004838 12 C 4.337125 3.689973 4.153764 4.126917 5.380394 13 H 4.469241 4.112391 3.719540 3.891303 5.525457 14 H 4.965731 4.310854 5.048300 4.828729 5.933174 15 H 4.839664 3.998848 4.588414 4.754920 5.899752 16 C 3.824513 4.469207 1.475912 2.459695 4.552851 17 O 4.422519 5.108389 2.432369 2.972615 5.117307 18 O 4.764431 5.295547 2.313927 3.566604 5.466647 19 C 6.131727 6.652072 3.675193 4.842572 6.836645 20 H 6.503276 6.830248 4.093553 5.273562 7.325752 21 H 6.730654 7.281198 4.300134 5.517386 7.354091 22 H 6.359953 7.012295 3.986089 4.957428 7.003457 6 7 8 9 10 6 H 0.000000 7 H 4.013560 0.000000 8 H 4.167737 3.129308 0.000000 9 C 2.179604 2.963340 3.647825 0.000000 10 O 2.929324 2.986737 4.554362 1.207226 0.000000 11 O 3.022062 3.730503 3.474195 1.376009 2.268450 12 C 4.361679 4.364567 4.418046 2.418552 2.714134 13 H 4.960853 4.058390 4.090708 2.922621 3.165113 14 H 4.858616 5.365543 4.935384 3.212721 3.649613 15 H 4.544732 4.542772 5.228211 2.552194 2.361980 16 C 5.543751 2.179100 2.725986 4.183105 4.429207 17 O 6.197733 3.310313 2.785147 4.788971 5.180745 18 O 6.314155 2.414910 4.018146 4.902017 4.827604 19 C 7.690673 3.848745 5.100406 6.127471 5.995207 20 H 7.855843 4.182693 5.567903 6.077148 5.819404 21 H 8.276618 4.293755 5.856696 6.836979 6.612552 22 H 8.084360 4.420683 4.977316 6.574294 6.615730 11 12 13 14 15 11 O 0.000000 12 C 1.453624 0.000000 13 H 2.059483 1.094977 0.000000 14 H 2.012372 1.094867 1.813040 0.000000 15 H 2.114798 1.096117 1.807979 1.814463 0.000000 16 C 4.259119 4.531815 3.767972 5.380210 5.018281 17 O 4.517907 4.641463 3.745447 5.310206 5.302634 18 O 5.202254 5.319711 4.544974 6.268950 5.571584 19 C 6.252415 6.109678 5.185127 6.986596 6.353105 20 H 6.123790 5.738361 4.789238 6.598589 5.875856 21 H 7.118377 7.038399 6.165209 7.963124 7.197908 22 H 6.521808 6.398071 5.408128 7.166384 6.800665 16 17 18 19 20 16 C 0.000000 17 O 1.210358 0.000000 18 O 1.377654 2.266457 0.000000 19 C 2.414520 2.697222 1.452336 0.000000 20 H 2.899692 3.097497 2.063127 1.094281 0.000000 21 H 3.219433 3.657648 2.009411 1.094985 1.813366 22 H 2.555905 2.367599 2.112230 1.096424 1.805530 21 22 21 H 0.000000 22 H 1.814993 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4140218 0.5238058 0.4680323 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.6057324884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000003 0.000013 -0.000026 Rot= 1.000000 -0.000029 0.000023 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222353404582 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.54D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.60D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.24D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.14D-06 Max=3.35D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.82D-07 Max=4.78D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.49D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.16D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.12D-08 NDo= 69 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 0.000142008 -0.000106805 0.000061684 2 6 -0.000003170 0.000023601 0.000091175 3 6 0.000097433 -0.000291020 0.000027622 4 6 0.000157928 -0.000148297 -0.000006441 5 1 0.000020544 -0.000007506 0.000008035 6 1 0.000002381 0.000015919 0.000016057 7 1 0.000000275 -0.000046986 0.000010895 8 1 0.000023702 0.000003339 -0.000005783 9 6 -0.000277827 -0.000022968 -0.000067065 10 8 -0.000871027 -0.000013024 -0.000227854 11 8 -0.000157959 -0.000113919 -0.000091074 12 6 -0.000505669 -0.000203067 -0.000311708 13 1 -0.000046683 -0.000045301 -0.000047763 14 1 -0.000038159 -0.000007016 -0.000019546 15 1 -0.000070877 0.000000417 -0.000022961 16 6 0.000251414 0.000051385 0.000113372 17 8 0.000637408 0.000808498 0.000198782 18 8 0.000178999 -0.000292670 0.000051540 19 6 0.000363795 0.000283458 0.000177575 20 1 0.000055212 0.000034850 0.000059201 21 1 0.000009966 0.000011285 -0.000002829 22 1 0.000030307 0.000065827 -0.000012912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871027 RMS 0.000216502 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 39 Maximum DWI gradient std dev = 0.012474745 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 110 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 19.48995 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.546155 1.962323 -0.042604 2 6 0 -2.367923 1.118937 -0.675009 3 6 0 0.683558 0.925901 -0.110927 4 6 0 -0.296656 1.507216 0.589896 5 1 0 -1.767445 3.030286 0.051091 6 1 0 -3.309769 1.421654 -1.136765 7 1 0 0.659312 0.818137 -1.202601 8 1 0 -0.243802 1.637196 1.679378 9 6 0 -2.047620 -0.325927 -0.817922 10 8 0 -1.693862 -0.926898 -1.803376 11 8 0 -2.210830 -0.934524 0.405330 12 6 0 -1.823616 -2.331314 0.515234 13 1 0 -0.789942 -2.349119 0.875951 14 1 0 -2.520495 -2.730090 1.259597 15 1 0 -1.916527 -2.847308 -0.447381 16 6 0 1.861061 0.327925 0.548150 17 8 0 2.021586 0.021424 1.707999 18 8 0 2.824988 0.101508 -0.409737 19 6 0 4.027840 -0.593663 0.013584 20 1 0 3.855686 -1.664251 -0.133517 21 1 0 4.793944 -0.206860 -0.666465 22 1 0 4.264176 -0.373881 1.061442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336615 0.000000 3 C 2.459768 3.109179 0.000000 4 C 1.472558 2.457823 1.337871 0.000000 5 H 1.094666 2.130974 3.234518 2.184782 0.000000 6 H 2.144725 1.091755 4.152683 3.473835 2.525363 7 H 2.742050 3.087553 1.097248 2.145169 3.514897 8 H 2.183358 3.213039 2.138020 1.098481 2.629355 9 C 2.467524 1.486825 3.086462 2.899697 3.478196 10 O 3.386700 2.431668 3.456788 3.688476 4.370786 11 O 3.005688 2.325621 3.479251 3.108090 4.005221 12 C 4.338604 3.690146 4.157818 4.131767 5.381945 13 H 4.472598 4.113747 3.724364 3.898267 5.529368 14 H 4.966267 4.310566 5.050799 4.832052 5.933759 15 H 4.840823 3.998333 4.594644 4.760442 5.900577 16 C 3.824836 4.472821 1.475964 2.459311 4.551470 17 O 4.422723 5.113810 2.432466 2.971865 5.114231 18 O 4.764904 5.298288 2.314008 3.566503 5.466311 19 C 6.132344 6.656797 3.675432 4.842220 6.835185 20 H 6.506934 6.839054 4.095338 5.274796 7.327507 21 H 6.729890 7.283554 4.299656 5.516404 7.351587 22 H 6.358986 7.016303 3.985562 4.956013 6.999258 6 7 8 9 10 6 H 0.000000 7 H 4.015242 0.000000 8 H 4.168605 3.129261 0.000000 9 C 2.179156 2.963839 3.652960 0.000000 10 O 2.927665 2.990570 4.561451 1.207241 0.000000 11 O 3.022797 3.727597 3.479388 1.376000 2.268413 12 C 4.361481 4.362904 4.427202 2.418483 2.713885 13 H 4.961782 4.056134 4.102984 2.923058 3.165213 14 H 4.858238 5.363162 4.942948 3.212428 3.649195 15 H 4.543172 4.543214 5.237546 2.551832 2.361414 16 C 5.547311 2.179366 2.724760 4.191832 4.443167 17 O 6.202956 3.310912 2.782718 4.802017 5.199387 18 O 6.317167 2.415024 4.017489 4.908322 4.839407 19 C 7.695798 3.849580 5.098875 6.137939 6.012509 20 H 7.865943 4.185929 5.567041 6.091678 5.842055 21 H 8.279094 4.293395 5.855118 6.844276 6.625908 22 H 8.088306 4.420615 4.974750 6.585824 6.634096 11 12 13 14 15 11 O 0.000000 12 C 1.453628 0.000000 13 H 2.059486 1.094950 0.000000 14 H 2.012391 1.094870 1.813047 0.000000 15 H 2.114822 1.096134 1.807925 1.814467 0.000000 16 C 4.265498 4.544170 3.781776 5.390329 5.034219 17 O 4.530356 4.663008 3.770473 5.329390 5.327666 18 O 5.205493 5.327637 4.552613 6.275254 5.583807 19 C 6.260244 6.124592 5.199647 6.999826 6.373924 20 H 6.133960 5.755025 4.803116 6.613052 5.900557 21 H 7.123559 7.049952 6.176415 7.973546 7.214596 22 H 6.532266 6.418029 5.429556 7.184898 6.826088 16 17 18 19 20 16 C 0.000000 17 O 1.210356 0.000000 18 O 1.377668 2.266424 0.000000 19 C 2.414543 2.697116 1.452348 0.000000 20 H 2.900338 3.097838 2.063139 1.094274 0.000000 21 H 3.219175 3.657344 2.009425 1.094988 1.813381 22 H 2.555574 2.367174 2.112255 1.096433 1.805504 21 22 21 H 0.000000 22 H 1.814996 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4147972 0.5220704 0.4667076 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.4401890532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000002 0.000010 -0.000028 Rot= 1.000000 -0.000029 0.000022 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222439262827 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.55D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.60D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.23D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.14D-06 Max=3.33D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.80D-07 Max=4.74D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.49D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.16D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.11D-08 NDo= 69 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 0.000137778 -0.000106713 0.000061049 2 6 -0.000000420 0.000020476 0.000086348 3 6 0.000099408 -0.000274814 0.000031006 4 6 0.000151367 -0.000147220 -0.000001883 5 1 0.000019922 -0.000007576 0.000007908 6 1 0.000002757 0.000015269 0.000015170 7 1 0.000001159 -0.000044068 0.000010608 8 1 0.000022292 0.000002117 -0.000004916 9 6 -0.000268028 -0.000024031 -0.000066293 10 8 -0.000841226 -0.000013362 -0.000218942 11 8 -0.000156981 -0.000114007 -0.000091422 12 6 -0.000497797 -0.000197864 -0.000302866 13 1 -0.000046513 -0.000044190 -0.000047730 14 1 -0.000036713 -0.000006362 -0.000018324 15 1 -0.000070416 0.000000666 -0.000021302 16 6 0.000246993 0.000054830 0.000112428 17 8 0.000620965 0.000793132 0.000187188 18 8 0.000174836 -0.000283685 0.000053874 19 6 0.000349706 0.000270020 0.000167989 20 1 0.000052695 0.000034719 0.000058034 21 1 0.000008809 0.000008901 -0.000003298 22 1 0.000029408 0.000063762 -0.000014625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000841226 RMS 0.000210471 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.013028480 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 111 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 19.66714 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.543855 1.960593 -0.041569 2 6 0 -2.367951 1.119280 -0.673602 3 6 0 0.685148 0.921522 -0.110482 4 6 0 -0.294213 1.504791 0.589910 5 1 0 -1.763560 3.028952 0.052650 6 1 0 -3.309631 1.424757 -1.134079 7 1 0 0.659416 0.809686 -1.201649 8 1 0 -0.239578 1.637605 1.679034 9 6 0 -2.052062 -0.326209 -0.818802 10 8 0 -1.704064 -0.927215 -1.806300 11 8 0 -2.212842 -0.935809 0.404264 12 6 0 -1.831863 -2.334612 0.510309 13 1 0 -0.797035 -2.358008 0.867298 14 1 0 -2.528025 -2.731443 1.256386 15 1 0 -1.930581 -2.848431 -0.452909 16 6 0 1.865024 0.329038 0.549427 17 8 0 2.029294 0.031027 1.710961 18 8 0 2.827048 0.098144 -0.409325 19 6 0 4.033585 -0.589229 0.016278 20 1 0 3.865327 -1.661521 -0.122638 21 1 0 4.796628 -0.204350 -0.668293 22 1 0 4.271415 -0.360940 1.061985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336566 0.000000 3 C 2.460258 3.110888 0.000000 4 C 1.472456 2.458754 1.337871 0.000000 5 H 1.094778 2.130629 3.234817 2.184192 0.000000 6 H 2.144449 1.091841 4.154426 3.474376 2.524303 7 H 2.743132 3.088629 1.097185 2.145289 3.516990 8 H 2.183102 3.214580 2.137817 1.098551 2.627449 9 C 2.468163 1.486710 3.090448 2.902940 3.478472 10 O 3.388123 2.431438 3.464385 3.693800 4.371555 11 O 3.005903 2.325778 3.480372 3.110005 4.005598 12 C 4.340081 3.690312 4.162107 4.136631 5.383488 13 H 4.475946 4.115056 3.729375 3.905251 5.533278 14 H 4.966737 4.310283 5.053410 4.835264 5.934268 15 H 4.842052 3.997840 4.601287 4.766100 5.901451 16 C 3.825141 4.476423 1.476016 2.458930 4.550049 17 O 4.422893 5.119199 2.432564 2.971097 5.111095 18 O 4.765370 5.300997 2.314086 3.566426 5.465962 19 C 6.132925 6.661426 3.675658 4.841880 6.833699 20 H 6.510417 6.847640 4.097047 5.275891 7.329095 21 H 6.729152 7.285823 4.299187 5.515514 7.349154 22 H 6.358042 7.020291 3.985059 4.954670 6.995072 6 7 8 9 10 6 H 0.000000 7 H 4.016990 0.000000 8 H 4.169428 3.129213 0.000000 9 C 2.178706 2.964614 3.657984 0.000000 10 O 2.926004 2.994739 4.568432 1.207255 0.000000 11 O 3.023527 3.724993 3.484432 1.375992 2.268375 12 C 4.361269 4.361638 4.436192 2.418410 2.713628 13 H 4.962657 4.054143 4.115166 2.923395 3.165122 14 H 4.857904 5.361092 4.950171 3.212179 3.648862 15 H 4.541575 4.544284 5.246827 2.551517 2.360942 16 C 5.550842 2.179629 2.723548 4.200591 4.457130 17 O 6.208128 3.311522 2.780269 4.815058 5.217981 18 O 6.320126 2.415098 4.016887 4.914617 4.851172 19 C 7.700797 3.850367 5.097398 6.148303 6.029646 20 H 7.875795 4.189152 5.566013 6.105997 5.864473 21 H 8.281448 4.292932 5.853727 6.851427 6.639020 22 H 8.092197 4.420513 4.972322 6.597342 6.652373 11 12 13 14 15 11 O 0.000000 12 C 1.453631 0.000000 13 H 2.059505 1.094924 0.000000 14 H 2.012400 1.094872 1.813055 0.000000 15 H 2.114838 1.096150 1.807869 1.814473 0.000000 16 C 4.271991 4.556703 3.795763 5.400483 5.050506 17 O 4.542901 4.684693 3.795707 5.348555 5.352965 18 O 5.208788 5.335680 4.560309 6.281557 5.596359 19 C 6.268054 6.139537 5.214182 7.012964 6.394952 20 H 6.143975 5.771625 4.816916 6.627321 5.925402 21 H 7.128680 7.061446 6.187515 7.983804 7.231384 22 H 6.542832 6.438146 5.451180 7.203433 6.851808 16 17 18 19 20 16 C 0.000000 17 O 1.210354 0.000000 18 O 1.377682 2.266392 0.000000 19 C 2.414563 2.697008 1.452360 0.000000 20 H 2.900898 3.098035 2.063161 1.094267 0.000000 21 H 3.218951 3.657101 2.009431 1.094990 1.813397 22 H 2.555288 2.366836 2.112275 1.096441 1.805478 21 22 21 H 0.000000 22 H 1.815001 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4155733 0.5203413 0.4653833 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.2744453653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000008 0.000007 -0.000030 Rot= 1.000000 -0.000029 0.000022 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222522690012 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.55D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.61D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.23D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.13D-06 Max=3.30D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.79D-07 Max=4.70D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.49D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.17D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.10D-08 NDo= 69 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 0.000133481 -0.000106466 0.000060445 2 6 0.000002065 0.000017432 0.000081793 3 6 0.000101133 -0.000258886 0.000033948 4 6 0.000144947 -0.000145961 0.000002397 5 1 0.000019294 -0.000007628 0.000007785 6 1 0.000003100 0.000014624 0.000014330 7 1 0.000001994 -0.000041223 0.000010283 8 1 0.000020926 0.000000947 -0.000004082 9 6 -0.000258408 -0.000024976 -0.000065415 10 8 -0.000811712 -0.000013554 -0.000210226 11 8 -0.000155864 -0.000114051 -0.000091578 12 6 -0.000489454 -0.000192687 -0.000294143 13 1 -0.000046345 -0.000043065 -0.000047691 14 1 -0.000035203 -0.000005745 -0.000017157 15 1 -0.000069882 0.000000955 -0.000019623 16 6 0.000242501 0.000058107 0.000111283 17 8 0.000604419 0.000777469 0.000175739 18 8 0.000170692 -0.000274732 0.000056035 19 6 0.000335911 0.000256615 0.000158946 20 1 0.000050242 0.000034613 0.000056898 21 1 0.000007666 0.000006533 -0.000003650 22 1 0.000028497 0.000061678 -0.000016317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000811712 RMS 0.000204478 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.013642413 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 112 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 19.84433 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541561 1.958816 -0.040513 2 6 0 -2.367938 1.119583 -0.672228 3 6 0 0.686808 0.917282 -0.109976 4 6 0 -0.291802 1.502313 0.589994 5 1 0 -1.759687 3.027567 0.054231 6 1 0 -3.309418 1.427822 -1.131476 7 1 0 0.659687 0.801560 -1.200642 8 1 0 -0.235495 1.637782 1.678778 9 6 0 -2.056470 -0.326517 -0.819695 10 8 0 -1.714195 -0.927541 -1.809197 11 8 0 -2.214899 -0.937129 0.403165 12 6 0 -1.840212 -2.337918 0.505388 13 1 0 -0.804197 -2.366944 0.858421 14 1 0 -2.535510 -2.732717 1.253349 15 1 0 -1.944957 -2.849586 -0.458355 16 6 0 1.869023 0.330234 0.550720 17 8 0 2.037021 0.040718 1.713867 18 8 0 2.829120 0.094788 -0.408876 19 6 0 4.039257 -0.584888 0.018898 20 1 0 3.874746 -1.658806 -0.111643 21 1 0 4.799210 -0.202197 -0.670327 22 1 0 4.278704 -0.347978 1.062323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336516 0.000000 3 C 2.460741 3.112640 0.000000 4 C 1.472356 2.459681 1.337871 0.000000 5 H 1.094890 2.130285 3.235059 2.183604 0.000000 6 H 2.144172 1.091927 4.156193 3.474913 2.523242 7 H 2.744199 3.089802 1.097123 2.145405 3.518974 8 H 2.182849 3.216065 2.137617 1.098623 2.625608 9 C 2.468806 1.486595 3.094562 2.906183 3.478751 10 O 3.389558 2.431213 3.472109 3.699124 4.372335 11 O 3.006116 2.325931 3.481675 3.111927 4.005969 12 C 4.341557 3.690472 4.166633 4.141510 5.385021 13 H 4.479284 4.116314 3.734573 3.912257 5.537186 14 H 4.967142 4.310005 5.056134 4.838363 5.934700 15 H 4.843351 3.997368 4.608346 4.771895 5.902372 16 C 3.825430 4.480013 1.476068 2.458551 4.548587 17 O 4.423030 5.124555 2.432662 2.970314 5.107900 18 O 4.765831 5.303676 2.314160 3.566374 5.465603 19 C 6.133473 6.665961 3.675872 4.841553 6.832191 20 H 6.513725 6.856005 4.098680 5.276844 7.330514 21 H 6.728448 7.288012 4.298729 5.514722 7.346801 22 H 6.357124 7.024262 3.984580 4.953402 6.990902 6 7 8 9 10 6 H 0.000000 7 H 4.018804 0.000000 8 H 4.170205 3.129165 0.000000 9 C 2.178254 2.965669 3.662893 0.000000 10 O 2.924342 2.999241 4.575304 1.207268 0.000000 11 O 3.024250 3.722699 3.489325 1.375985 2.268335 12 C 4.361042 4.360775 4.445014 2.418335 2.713365 13 H 4.963474 4.052421 4.127255 2.923629 3.164833 14 H 4.857614 5.359336 4.957047 3.211976 3.648618 15 H 4.539941 4.545991 5.256050 2.551250 2.360568 16 C 5.554344 2.179888 2.722350 4.209378 4.471092 17 O 6.213247 3.312143 2.777800 4.828092 5.236519 18 O 6.323036 2.415131 4.016341 4.920901 4.862897 19 C 7.705672 3.851105 5.095976 6.158562 6.046615 20 H 7.885400 4.192365 5.564816 6.120103 5.886654 21 H 8.283687 4.292367 5.852527 6.858434 6.651886 22 H 8.096037 4.420377 4.970035 6.608849 6.670559 11 12 13 14 15 11 O 0.000000 12 C 1.453633 0.000000 13 H 2.059541 1.094898 0.000000 14 H 2.012397 1.094876 1.813065 0.000000 15 H 2.114847 1.096164 1.807810 1.814482 0.000000 16 C 4.278598 4.569411 3.809929 5.410663 5.067143 17 O 4.555540 4.706513 3.821144 5.367687 5.378527 18 O 5.212139 5.343838 4.568059 6.287849 5.609243 19 C 6.275843 6.154506 5.228725 7.025995 6.416186 20 H 6.153830 5.788148 4.830630 6.641376 5.950387 21 H 7.133739 7.072873 6.198497 7.993884 7.248267 22 H 6.553508 6.458418 5.472995 7.221979 6.877823 16 17 18 19 20 16 C 0.000000 17 O 1.210353 0.000000 18 O 1.377696 2.266360 0.000000 19 C 2.414581 2.696898 1.452371 0.000000 20 H 2.901367 3.098081 2.063195 1.094259 0.000000 21 H 3.218762 3.656922 2.009430 1.094993 1.813413 22 H 2.555048 2.366588 2.112288 1.096447 1.805449 21 22 21 H 0.000000 22 H 1.815008 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4163499 0.5186186 0.4640597 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.1085273180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000013 0.000003 -0.000032 Rot= 1.000000 -0.000029 0.000021 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222603707681 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.56D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.61D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.22D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.13D-06 Max=3.28D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.78D-07 Max=4.66D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.49D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.17D-08 Max=2.09D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.09D-08 NDo= 69 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 0.000129138 -0.000106070 0.000059852 2 6 0.000004282 0.000014517 0.000077511 3 6 0.000102636 -0.000243283 0.000036480 4 6 0.000138663 -0.000144517 0.000006397 5 1 0.000018664 -0.000007667 0.000007670 6 1 0.000003404 0.000013986 0.000013539 7 1 0.000002779 -0.000038453 0.000009926 8 1 0.000019605 -0.000000159 -0.000003283 9 6 -0.000248954 -0.000025845 -0.000064438 10 8 -0.000782501 -0.000013603 -0.000201698 11 8 -0.000154600 -0.000114036 -0.000091552 12 6 -0.000480657 -0.000187548 -0.000285541 13 1 -0.000046183 -0.000041920 -0.000047648 14 1 -0.000033631 -0.000005164 -0.000016050 15 1 -0.000069272 0.000001281 -0.000017922 16 6 0.000237901 0.000061204 0.000109926 17 8 0.000587785 0.000761514 0.000164456 18 8 0.000166560 -0.000265821 0.000058023 19 6 0.000322423 0.000243280 0.000150435 20 1 0.000047849 0.000034545 0.000055792 21 1 0.000006535 0.000004184 -0.000003880 22 1 0.000027574 0.000059572 -0.000017994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000782501 RMS 0.000198525 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 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 41 Maximum DWI gradient std dev = 0.014325214 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 113 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 20.02152 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539274 1.956992 -0.039436 2 6 0 -2.367888 1.119846 -0.670885 3 6 0 0.688540 0.913186 -0.109415 4 6 0 -0.289423 1.499786 0.590147 5 1 0 -1.755830 3.026130 0.055835 6 1 0 -3.309134 1.430848 -1.128952 7 1 0 0.660126 0.793768 -1.199586 8 1 0 -0.231554 1.637726 1.678610 9 6 0 -2.060845 -0.326852 -0.820601 10 8 0 -1.724252 -0.927875 -1.812067 11 8 0 -2.217001 -0.938486 0.402035 12 6 0 -1.848658 -2.341230 0.500469 13 1 0 -0.811426 -2.375924 0.849311 14 1 0 -2.542939 -2.733917 1.250490 15 1 0 -1.959656 -2.850770 -0.463718 16 6 0 1.873057 0.331516 0.552027 17 8 0 2.044763 0.050497 1.716715 18 8 0 2.831207 0.091443 -0.408391 19 6 0 4.044857 -0.580647 0.021448 20 1 0 3.883936 -1.656108 -0.100523 21 1 0 4.801689 -0.200419 -0.672562 22 1 0 4.286043 -0.334997 1.062454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336467 0.000000 3 C 2.461215 3.114435 0.000000 4 C 1.472257 2.460604 1.337870 0.000000 5 H 1.095002 2.129943 3.235241 2.183018 0.000000 6 H 2.143893 1.092013 4.157983 3.475444 2.522181 7 H 2.745250 3.091071 1.097060 2.145518 3.520848 8 H 2.182600 3.217491 2.137420 1.098694 2.623831 9 C 2.469454 1.486481 3.098806 2.909425 3.479032 10 O 3.391002 2.430992 3.479957 3.704444 4.373124 11 O 3.006327 2.326081 3.483165 3.113858 4.006334 12 C 4.343033 3.690626 4.171398 4.146404 5.386546 13 H 4.482610 4.117520 3.739960 3.919283 5.541091 14 H 4.967482 4.309734 5.058968 4.841345 5.935055 15 H 4.844720 3.996919 4.615825 4.777829 5.903341 16 C 3.825703 4.483591 1.476119 2.458175 4.547085 17 O 4.423133 5.129876 2.432760 2.969514 5.104647 18 O 4.766288 5.306326 2.314232 3.566347 5.465236 19 C 6.133990 6.670404 3.676075 4.841239 6.830666 20 H 6.516857 6.864148 4.100233 5.277652 7.331764 21 H 6.727784 7.290126 4.298284 5.514032 7.344538 22 H 6.356233 7.028216 3.984127 4.952210 6.986751 6 7 8 9 10 6 H 0.000000 7 H 4.020683 0.000000 8 H 4.170936 3.129117 0.000000 9 C 2.177801 2.967003 3.667687 0.000000 10 O 2.922682 3.004072 4.582061 1.207281 0.000000 11 O 3.024966 3.720719 3.494068 1.375980 2.268295 12 C 4.360800 4.360321 4.453665 2.418258 2.713093 13 H 4.964231 4.050974 4.139248 2.923756 3.164338 14 H 4.857372 5.357897 4.963572 3.211821 3.648465 15 H 4.538269 4.548342 5.265216 2.551032 2.360294 16 C 5.557817 2.180143 2.721169 4.218192 4.485047 17 O 6.218312 3.312775 2.775314 4.841114 5.254997 18 O 6.325899 2.415127 4.015852 4.927175 4.874579 19 C 7.710429 3.851796 5.094610 6.168716 6.063412 20 H 7.894759 4.195566 5.563444 6.133992 5.908594 21 H 8.285818 4.291702 5.851523 6.865295 6.664501 22 H 8.099826 4.420204 4.967894 6.620344 6.688649 11 12 13 14 15 11 O 0.000000 12 C 1.453636 0.000000 13 H 2.059593 1.094873 0.000000 14 H 2.012382 1.094879 1.813076 0.000000 15 H 2.114848 1.096178 1.807748 1.814492 0.000000 16 C 4.285321 4.582292 3.824272 5.420863 5.084129 17 O 4.568271 4.728461 3.846781 5.386774 5.404350 18 O 5.215548 5.352108 4.575859 6.294123 5.622459 19 C 6.283610 6.169492 5.243268 7.038904 6.437625 20 H 6.163520 5.804586 4.844248 6.655196 5.975508 21 H 7.138733 7.084222 6.209346 8.003768 7.265243 22 H 6.564292 6.478840 5.494998 7.240523 6.904134 16 17 18 19 20 16 C 0.000000 17 O 1.210352 0.000000 18 O 1.377711 2.266329 0.000000 19 C 2.414595 2.696785 1.452382 0.000000 20 H 2.901741 3.097969 2.063240 1.094253 0.000000 21 H 3.218611 3.656808 2.009421 1.094997 1.813430 22 H 2.554853 2.366432 2.112294 1.096453 1.805420 21 22 21 H 0.000000 22 H 1.815016 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4171271 0.5169029 0.4627370 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.9424640384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000019 -0.000001 -0.000034 Rot= 1.000000 -0.000029 0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222682337770 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.57D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.62D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.22D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.20D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.12D-06 Max=3.25D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.77D-07 Max=4.63D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.49D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.17D-08 Max=2.09D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.08D-08 NDo= 69 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 0.000124758 -0.000105519 0.000059269 2 6 0.000006249 0.000011710 0.000073491 3 6 0.000103887 -0.000228014 0.000038613 4 6 0.000132532 -0.000142889 0.000010108 5 1 0.000018029 -0.000007692 0.000007559 6 1 0.000003672 0.000013355 0.000012795 7 1 0.000003513 -0.000035762 0.000009541 8 1 0.000018328 -0.000001207 -0.000002524 9 6 -0.000239670 -0.000026603 -0.000063357 10 8 -0.000753604 -0.000013523 -0.000193356 11 8 -0.000153192 -0.000113960 -0.000091345 12 6 -0.000471418 -0.000182448 -0.000277063 13 1 -0.000046032 -0.000040759 -0.000047601 14 1 -0.000031997 -0.000004617 -0.000015004 15 1 -0.000068587 0.000001646 -0.000016197 16 6 0.000233215 0.000064109 0.000108387 17 8 0.000571073 0.000745266 0.000153348 18 8 0.000162430 -0.000256964 0.000059836 19 6 0.000309244 0.000230045 0.000142437 20 1 0.000045521 0.000034521 0.000054715 21 1 0.000005410 0.000001857 -0.000003989 22 1 0.000026640 0.000057449 -0.000019660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000753604 RMS 0.000192611 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 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 37 Maximum DWI gradient std dev = 0.015085649 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 114 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 20.19871 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.536996 1.955123 -0.038335 2 6 0 -2.367801 1.120068 -0.669570 3 6 0 0.690342 0.909238 -0.108800 4 6 0 -0.287076 1.497209 0.590369 5 1 0 -1.751992 3.024643 0.057464 6 1 0 -3.308782 1.433834 -1.126503 7 1 0 0.660734 0.786314 -1.198486 8 1 0 -0.227755 1.637436 1.678534 9 6 0 -2.065185 -0.327213 -0.821519 10 8 0 -1.734234 -0.928214 -1.814910 11 8 0 -2.219147 -0.939881 0.400874 12 6 0 -1.857199 -2.344549 0.495552 13 1 0 -0.818717 -2.384946 0.839956 14 1 0 -2.550297 -2.735043 1.247814 15 1 0 -1.974681 -2.851980 -0.468992 16 6 0 1.877126 0.332883 0.553345 17 8 0 2.052519 0.060362 1.719501 18 8 0 2.833306 0.088109 -0.407870 19 6 0 4.050382 -0.576510 0.023931 20 1 0 3.892893 -1.653430 -0.089266 21 1 0 4.804067 -0.199031 -0.674993 22 1 0 4.293434 -0.321997 1.062377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336417 0.000000 3 C 2.461682 3.116272 0.000000 4 C 1.472160 2.461523 1.337869 0.000000 5 H 1.095114 2.129602 3.235363 2.182434 0.000000 6 H 2.143613 1.092100 4.159798 3.475971 2.521121 7 H 2.746286 3.092437 1.096997 2.145628 3.522609 8 H 2.182356 3.218860 2.137226 1.098765 2.622119 9 C 2.470105 1.486367 3.103178 2.912665 3.479316 10 O 3.392455 2.430776 3.487923 3.709759 4.373921 11 O 3.006539 2.326228 3.484844 3.115801 4.006696 12 C 4.344507 3.690772 4.176402 4.151311 5.388062 13 H 4.485924 4.118672 3.745537 3.926330 5.544993 14 H 4.967757 4.309472 5.061910 4.844209 5.935336 15 H 4.846160 3.996491 4.623727 4.783901 5.904358 16 C 3.825960 4.487157 1.476169 2.457803 4.545543 17 O 4.423203 5.135159 2.432859 2.968699 5.101336 18 O 4.766743 5.308949 2.314302 3.566347 5.464863 19 C 6.134479 6.674758 3.676266 4.840940 6.829126 20 H 6.519812 6.872069 4.101705 5.278312 7.332846 21 H 6.727168 7.292170 4.297856 5.513448 7.342375 22 H 6.355372 7.032157 3.983700 4.951098 6.982623 6 7 8 9 10 6 H 0.000000 7 H 4.022627 0.000000 8 H 4.171620 3.129068 0.000000 9 C 2.177346 2.968617 3.672365 0.000000 10 O 2.921024 3.009228 4.588702 1.207293 0.000000 11 O 3.025674 3.719061 3.498660 1.375976 2.268254 12 C 4.360543 4.360281 4.462145 2.418177 2.712814 13 H 4.964924 4.049804 4.151145 2.923773 3.163630 14 H 4.857182 5.356777 4.969738 3.211716 3.648406 15 H 4.536557 4.551347 5.274323 2.550865 2.360124 16 C 5.561261 2.180395 2.720005 4.227031 4.498990 17 O 6.223320 3.313415 2.772813 4.854120 5.273408 18 O 6.328717 2.415085 4.015419 4.933439 4.886215 19 C 7.715068 3.852441 5.093301 6.178762 6.080034 20 H 7.903872 4.198758 5.561893 6.147662 5.930290 21 H 8.287849 4.290939 5.850720 6.872011 6.676863 22 H 8.103569 4.419996 4.965901 6.631827 6.706642 11 12 13 14 15 11 O 0.000000 12 C 1.453638 0.000000 13 H 2.059663 1.094848 0.000000 14 H 2.012356 1.094883 1.813088 0.000000 15 H 2.114841 1.096191 1.807684 1.814506 0.000000 16 C 4.292159 4.595341 3.838790 5.431071 5.101465 17 O 4.581091 4.750530 3.872612 5.405802 5.430431 18 O 5.219015 5.360489 4.583704 6.300370 5.636010 19 C 6.291353 6.184489 5.257800 7.051675 6.459267 20 H 6.173040 5.820929 4.857760 6.668761 6.000762 21 H 7.143660 7.095483 6.220047 8.013439 7.282307 22 H 6.575186 6.499407 5.517183 7.259051 6.930741 16 17 18 19 20 16 C 0.000000 17 O 1.210351 0.000000 18 O 1.377727 2.266298 0.000000 19 C 2.414605 2.696668 1.452392 0.000000 20 H 2.902018 3.097692 2.063297 1.094246 0.000000 21 H 3.218498 3.656761 2.009403 1.095000 1.813447 22 H 2.554707 2.366371 2.112294 1.096458 1.805389 21 22 21 H 0.000000 22 H 1.815026 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4179047 0.5151944 0.4614153 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.7762878762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000024 -0.000005 -0.000035 Rot= 1.000000 -0.000029 0.000019 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222758602573 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.58D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.62D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.21D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.20D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.11D-06 Max=3.22D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.76D-07 Max=4.59D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.49D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.17D-08 Max=2.09D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.07D-08 NDo= 69 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 0.000120351 -0.000104821 0.000058684 2 6 0.000007969 0.000009050 0.000069728 3 6 0.000104911 -0.000213124 0.000040375 4 6 0.000126554 -0.000141077 0.000013529 5 1 0.000017394 -0.000007705 0.000007454 6 1 0.000003902 0.000012732 0.000012098 7 1 0.000004194 -0.000033156 0.000009136 8 1 0.000017100 -0.000002186 -0.000001808 9 6 -0.000230546 -0.000027290 -0.000062167 10 8 -0.000725035 -0.000013316 -0.000185199 11 8 -0.000151636 -0.000113809 -0.000090966 12 6 -0.000461761 -0.000177397 -0.000268713 13 1 -0.000045896 -0.000039579 -0.000047550 14 1 -0.000030303 -0.000004106 -0.000014026 15 1 -0.000067824 0.000002049 -0.000014443 16 6 0.000228405 0.000066813 0.000106652 17 8 0.000554301 0.000728734 0.000142436 18 8 0.000158296 -0.000248167 0.000061472 19 6 0.000296383 0.000216944 0.000134940 20 1 0.000043256 0.000034552 0.000053662 21 1 0.000004289 -0.000000444 -0.000003974 22 1 0.000025696 0.000055303 -0.000021319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728734 RMS 0.000186740 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 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 37 Maximum DWI gradient std dev = 0.015933173 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 115 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 20.37591 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.534730 1.953208 -0.037210 2 6 0 -2.367680 1.120250 -0.668281 3 6 0 0.692215 0.905440 -0.108137 4 6 0 -0.284763 1.494585 0.590658 5 1 0 -1.748174 3.023106 0.059121 6 1 0 -3.308367 1.436776 -1.124123 7 1 0 0.661509 0.779202 -1.197351 8 1 0 -0.224097 1.636913 1.678547 9 6 0 -2.069491 -0.327601 -0.822447 10 8 0 -1.744135 -0.928559 -1.817725 11 8 0 -2.221339 -0.941315 0.399683 12 6 0 -1.865828 -2.347874 0.490636 13 1 0 -0.826066 -2.394008 0.830349 14 1 0 -2.557569 -2.736102 1.245323 15 1 0 -1.990035 -2.853214 -0.474176 16 6 0 1.881227 0.334338 0.554672 17 8 0 2.060286 0.070311 1.722224 18 8 0 2.835420 0.084787 -0.407313 19 6 0 4.055832 -0.572482 0.026352 20 1 0 3.901612 -1.650775 -0.077860 21 1 0 4.806343 -0.198050 -0.677613 22 1 0 4.300876 -0.308979 1.062088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336366 0.000000 3 C 2.462139 3.118151 0.000000 4 C 1.472064 2.462438 1.337868 0.000000 5 H 1.095226 2.129263 3.235426 2.181852 0.000000 6 H 2.143332 1.092187 4.161635 3.476493 2.520061 7 H 2.747304 3.093900 1.096935 2.145735 3.524258 8 H 2.182115 3.220170 2.137036 1.098837 2.620474 9 C 2.470760 1.486255 3.107676 2.915902 3.479603 10 O 3.393915 2.430565 3.496004 3.715064 4.374724 11 O 3.006753 2.326373 3.486715 3.117757 4.007056 12 C 4.345981 3.690911 4.181646 4.156232 5.389570 13 H 4.489225 4.119766 3.751305 3.933397 5.548891 14 H 4.967969 4.309221 5.064956 4.846952 5.935543 15 H 4.847673 3.996087 4.632055 4.790113 5.905424 16 C 3.826203 4.490711 1.476219 2.457434 4.543962 17 O 4.423239 5.140405 2.432957 2.967870 5.097968 18 O 4.767198 5.311548 2.314369 3.566373 5.464486 19 C 6.134943 6.679024 3.676447 4.840658 6.827577 20 H 6.522588 6.879767 4.103094 5.278820 7.333758 21 H 6.726606 7.294149 4.297446 5.512974 7.340321 22 H 6.354545 7.036087 3.983300 4.950068 6.978520 6 7 8 9 10 6 H 0.000000 7 H 4.024635 0.000000 8 H 4.172258 3.129019 0.000000 9 C 2.176889 2.970510 3.676924 0.000000 10 O 2.919369 3.014703 4.595224 1.207305 0.000000 11 O 3.026373 3.717729 3.503103 1.375974 2.268211 12 C 4.360269 4.360658 4.470452 2.418092 2.712526 13 H 4.965550 4.048914 4.162948 2.923675 3.162702 14 H 4.857045 5.355976 4.975544 3.211662 3.648445 15 H 4.534804 4.555010 5.283370 2.550751 2.360061 16 C 5.564675 2.180642 2.718858 4.235894 4.512918 17 O 6.228271 3.314064 2.770299 4.867108 5.291748 18 O 6.331494 2.415007 4.015041 4.939692 4.897801 19 C 7.719595 3.853041 5.092050 6.188700 6.096477 20 H 7.912739 4.201942 5.560156 6.161110 5.951738 21 H 8.289786 4.290081 5.850121 6.878580 6.688966 22 H 8.107266 4.419751 4.964061 6.643297 6.724534 11 12 13 14 15 11 O 0.000000 12 C 1.453640 0.000000 13 H 2.059751 1.094823 0.000000 14 H 2.012317 1.094887 1.813100 0.000000 15 H 2.114826 1.096202 1.807617 1.814521 0.000000 16 C 4.299111 4.608556 3.853480 5.441279 5.119149 17 O 4.593997 4.772714 3.898633 5.424755 5.456764 18 O 5.222541 5.368975 4.591592 6.306580 5.649897 19 C 6.299070 6.199487 5.272314 7.064292 6.481109 20 H 6.182387 5.837165 4.871158 6.682048 6.026145 21 H 7.148519 7.106647 6.230588 8.022880 7.299455 22 H 6.586191 6.520114 5.539548 7.277552 6.957644 16 17 18 19 20 16 C 0.000000 17 O 1.210351 0.000000 18 O 1.377743 2.266268 0.000000 19 C 2.414612 2.696547 1.452403 0.000000 20 H 2.902193 3.097244 2.063366 1.094240 0.000000 21 H 3.218426 3.656783 2.009377 1.095004 1.813465 22 H 2.554609 2.366408 2.112286 1.096462 1.805356 21 22 21 H 0.000000 22 H 1.815038 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4186828 0.5134936 0.4600948 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.6100347913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000029 -0.000008 -0.000037 Rot= 1.000000 -0.000029 0.000019 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222832524691 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.59D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.63D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.21D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.20D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.11D-06 Max=3.19D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.75D-07 Max=4.55D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.48D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.17D-08 Max=2.09D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.06D-08 NDo= 69 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 0.000115927 -0.000103965 0.000058090 2 6 0.000009458 0.000006506 0.000066213 3 6 0.000105667 -0.000198619 0.000041778 4 6 0.000120741 -0.000139085 0.000016654 5 1 0.000016759 -0.000007704 0.000007351 6 1 0.000004098 0.000012117 0.000011445 7 1 0.000004822 -0.000030635 0.000008713 8 1 0.000015921 -0.000003104 -0.000001139 9 6 -0.000221595 -0.000027872 -0.000060884 10 8 -0.000696804 -0.000012987 -0.000177219 11 8 -0.000149933 -0.000113585 -0.000090411 12 6 -0.000451694 -0.000172395 -0.000260492 13 1 -0.000045782 -0.000038383 -0.000047493 14 1 -0.000028551 -0.000003626 -0.000013118 15 1 -0.000066983 0.000002490 -0.000012658 16 6 0.000223509 0.000069299 0.000104753 17 8 0.000537479 0.000711918 0.000131733 18 8 0.000154154 -0.000239445 0.000062934 19 6 0.000283838 0.000204006 0.000127924 20 1 0.000041062 0.000034645 0.000052634 21 1 0.000003166 -0.000002715 -0.000003834 22 1 0.000024741 0.000053138 -0.000022975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000711918 RMS 0.000180910 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 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 39 Maximum DWI gradient std dev = 0.016879720 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 116 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 20.55310 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.532476 1.951248 -0.036060 2 6 0 -2.367528 1.120390 -0.667015 3 6 0 0.694158 0.901795 -0.107428 4 6 0 -0.282482 1.491914 0.591013 5 1 0 -1.744380 3.021518 0.060807 6 1 0 -3.307892 1.439675 -1.121808 7 1 0 0.662451 0.772438 -1.196185 8 1 0 -0.220582 1.636158 1.678653 9 6 0 -2.073762 -0.328014 -0.823384 10 8 0 -1.753953 -0.928906 -1.820512 11 8 0 -2.223575 -0.942788 0.398463 12 6 0 -1.874543 -2.351205 0.485721 13 1 0 -0.833471 -2.403106 0.820476 14 1 0 -2.564740 -2.737095 1.243021 15 1 0 -2.005720 -2.854469 -0.479266 16 6 0 1.885361 0.335881 0.556005 17 8 0 2.068062 0.080343 1.724881 18 8 0 2.837548 0.081478 -0.406720 19 6 0 4.061206 -0.568568 0.028715 20 1 0 3.910087 -1.648144 -0.066294 21 1 0 4.808518 -0.197491 -0.680418 22 1 0 4.308371 -0.295943 1.061585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336316 0.000000 3 C 2.462589 3.120071 0.000000 4 C 1.471969 2.463348 1.337866 0.000000 5 H 1.095338 2.128926 3.235428 2.181273 0.000000 6 H 2.143049 1.092275 4.163495 3.477009 2.519003 7 H 2.748306 3.095459 1.096873 2.145838 3.525794 8 H 2.181877 3.221421 2.136849 1.098908 2.618895 9 C 2.471417 1.486144 3.112299 2.919134 3.479892 10 O 3.395379 2.430358 3.504193 3.720356 4.375534 11 O 3.006971 2.326515 3.488780 3.119727 4.007414 12 C 4.347455 3.691044 4.187130 4.161167 5.391071 13 H 4.492512 4.120799 3.757264 3.940486 5.552783 14 H 4.968116 4.308982 5.068102 4.849571 5.935676 15 H 4.849258 3.995705 4.640811 4.796467 5.906539 16 C 3.826430 4.494252 1.476268 2.457068 4.542344 17 O 4.423242 5.145612 2.433054 2.967027 5.094543 18 O 4.767655 5.314123 2.314436 3.566425 5.464108 19 C 6.135385 6.683206 3.676617 4.840392 6.826022 20 H 6.525184 6.887242 4.104397 5.279172 7.334500 21 H 6.726104 7.296069 4.297057 5.512613 7.338386 22 H 6.353754 7.040007 3.982927 4.949122 6.974446 6 7 8 9 10 6 H 0.000000 7 H 4.026706 0.000000 8 H 4.172849 3.128970 0.000000 9 C 2.176432 2.972682 3.681363 0.000000 10 O 2.917719 3.020491 4.601622 1.207316 0.000000 11 O 3.027061 3.716726 3.507397 1.375973 2.268168 12 C 4.359978 4.361455 4.478586 2.418004 2.712229 13 H 4.966105 4.048307 4.174656 2.923458 3.161546 14 H 4.856964 5.355494 4.980983 3.211661 3.648583 15 H 4.533010 4.559338 5.292358 2.550690 2.360110 16 C 5.568061 2.180885 2.717730 4.244777 4.526823 17 O 6.233161 3.314719 2.767777 4.880073 5.310008 18 O 6.334231 2.414897 4.014719 4.945933 4.909334 19 C 7.724011 3.853597 5.090856 6.198529 6.112737 20 H 7.921361 4.205117 5.558228 6.174332 5.972934 21 H 8.291637 4.289131 5.849729 6.885002 6.700807 22 H 8.110921 4.419468 4.962379 6.654755 6.742322 11 12 13 14 15 11 O 0.000000 12 C 1.453642 0.000000 13 H 2.059858 1.094799 0.000000 14 H 2.012265 1.094892 1.813115 0.000000 15 H 2.114803 1.096212 1.807547 1.814539 0.000000 16 C 4.306179 4.621931 3.868339 5.451475 5.137182 17 O 4.606987 4.795005 3.924839 5.443620 5.483346 18 O 5.226127 5.377564 4.599516 6.312742 5.664123 19 C 6.306761 6.214480 5.286803 7.076737 6.503151 20 H 6.191554 5.853286 4.884432 6.695036 6.051656 21 H 7.153306 7.117701 6.240951 8.032070 7.316682 22 H 6.597308 6.540959 5.562088 7.296013 6.984843 16 17 18 19 20 16 C 0.000000 17 O 1.210351 0.000000 18 O 1.377759 2.266237 0.000000 19 C 2.414614 2.696421 1.452412 0.000000 20 H 2.902262 3.096616 2.063449 1.094233 0.000000 21 H 3.218396 3.656877 2.009343 1.095008 1.813483 22 H 2.554563 2.366546 2.112271 1.096465 1.805322 21 22 21 H 0.000000 22 H 1.815052 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4194612 0.5118009 0.4587758 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.4437437621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000035 -0.000013 -0.000038 Rot= 1.000000 -0.000029 0.000018 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222904126954 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.59D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.64D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.20D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.19D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.10D-06 Max=3.17D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.74D-07 Max=4.51D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.48D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.17D-08 Max=2.09D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.05D-08 NDo= 69 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 0.000111495 -0.000102956 0.000057481 2 6 0.000010724 0.000004093 0.000062939 3 6 0.000106165 -0.000184522 0.000042844 4 6 0.000115098 -0.000136917 0.000019483 5 1 0.000016123 -0.000007688 0.000007249 6 1 0.000004262 0.000011512 0.000010837 7 1 0.000005396 -0.000028202 0.000008278 8 1 0.000014791 -0.000003958 -0.000000517 9 6 -0.000212810 -0.000028358 -0.000059503 10 8 -0.000668924 -0.000012544 -0.000169413 11 8 -0.000148081 -0.000113281 -0.000089689 12 6 -0.000441237 -0.000167448 -0.000252399 13 1 -0.000045696 -0.000037171 -0.000047430 14 1 -0.000026739 -0.000003178 -0.000012286 15 1 -0.000066063 0.000002971 -0.000010839 16 6 0.000218514 0.000071560 0.000102693 17 8 0.000520624 0.000694824 0.000121253 18 8 0.000149996 -0.000230805 0.000064223 19 6 0.000271616 0.000191258 0.000121372 20 1 0.000038940 0.000034810 0.000051626 21 1 0.000002035 -0.000004953 -0.000003568 22 1 0.000023773 0.000050952 -0.000024635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694824 RMS 0.000175125 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 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 41 Maximum DWI gradient std dev = 0.017939396 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 117 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 20.73029 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530237 1.949244 -0.034885 2 6 0 -2.367347 1.120489 -0.665770 3 6 0 0.696172 0.898306 -0.106679 4 6 0 -0.280235 1.489199 0.591432 5 1 0 -1.740612 3.019881 0.062523 6 1 0 -3.307361 1.442527 -1.119554 7 1 0 0.663559 0.766025 -1.194995 8 1 0 -0.217208 1.635170 1.678849 9 6 0 -2.077997 -0.328453 -0.824329 10 8 0 -1.763685 -0.929254 -1.823270 11 8 0 -2.225857 -0.944303 0.397215 12 6 0 -1.883337 -2.354541 0.480805 13 1 0 -0.840927 -2.412240 0.810329 14 1 0 -2.571794 -2.738028 1.240913 15 1 0 -2.021739 -2.855741 -0.484257 16 6 0 1.889527 0.337513 0.557342 17 8 0 2.075844 0.090456 1.727470 18 8 0 2.839689 0.078181 -0.406092 19 6 0 4.066502 -0.564773 0.031023 20 1 0 3.918315 -1.645537 -0.054552 21 1 0 4.810591 -0.197372 -0.683400 22 1 0 4.315921 -0.282888 1.060864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336265 0.000000 3 C 2.463030 3.122033 0.000000 4 C 1.471876 2.464253 1.337865 0.000000 5 H 1.095449 2.128591 3.235370 2.180695 0.000000 6 H 2.142765 1.092362 4.165377 3.477520 2.517947 7 H 2.749291 3.097114 1.096811 2.145938 3.527216 8 H 2.181644 3.222613 2.136666 1.098979 2.617383 9 C 2.472078 1.486034 3.117046 2.922361 3.480184 10 O 3.396847 2.430156 3.512486 3.725631 4.376347 11 O 3.007193 2.326654 3.491041 3.121714 4.007772 12 C 4.348929 3.691169 4.192853 4.166115 5.392564 13 H 4.495784 4.121770 3.763415 3.947596 5.556670 14 H 4.968201 4.308757 5.071344 4.852064 5.935738 15 H 4.850917 3.995346 4.649997 4.802963 5.907701 16 C 3.826642 4.497780 1.476316 2.456707 4.540688 17 O 4.423212 5.150777 2.433150 2.966171 5.091062 18 O 4.768115 5.316678 2.314502 3.566504 5.463730 19 C 6.135805 6.687304 3.676777 4.840142 6.824463 20 H 6.527599 6.894492 4.105614 5.279364 7.335072 21 H 6.725669 7.297935 4.296692 5.512370 7.336578 22 H 6.353002 7.043919 3.982582 4.948263 6.970405 6 7 8 9 10 6 H 0.000000 7 H 4.028840 0.000000 8 H 4.173394 3.128920 0.000000 9 C 2.175974 2.975132 3.685683 0.000000 10 O 2.916076 3.026585 4.607895 1.207326 0.000000 11 O 3.027737 3.716057 3.511543 1.375974 2.268124 12 C 4.359670 4.362674 4.486545 2.417913 2.711923 13 H 4.966585 4.047984 4.186272 2.923117 3.160154 14 H 4.856944 5.355329 4.986053 3.211715 3.648825 15 H 4.531174 4.564337 5.301287 2.550686 2.360276 16 C 5.571416 2.181124 2.716620 4.253678 4.540701 17 O 6.237991 3.315380 2.765247 4.893012 5.328184 18 O 6.336931 2.414754 4.014450 4.952163 4.920810 19 C 7.728320 3.854110 5.089720 6.208248 6.128811 20 H 7.929739 4.208287 5.556102 6.187328 5.993876 21 H 8.293410 4.288092 5.849546 6.891276 6.712381 22 H 8.114537 4.419148 4.960858 6.666200 6.760002 11 12 13 14 15 11 O 0.000000 12 C 1.453644 0.000000 13 H 2.059984 1.094775 0.000000 14 H 2.012200 1.094897 1.813130 0.000000 15 H 2.114770 1.096222 1.807474 1.814560 0.000000 16 C 4.313360 4.635463 3.883365 5.461648 5.155560 17 O 4.620058 4.817396 3.951226 5.462380 5.510173 18 O 5.229774 5.386251 4.607474 6.318846 5.678688 19 C 6.314422 6.229459 5.301256 7.088995 6.525391 20 H 6.200538 5.869281 4.897575 6.707703 6.077292 21 H 7.158019 7.128634 6.251121 8.040990 7.333983 22 H 6.608537 6.561937 5.584800 7.314420 7.012340 16 17 18 19 20 16 C 0.000000 17 O 1.210351 0.000000 18 O 1.377776 2.266207 0.000000 19 C 2.414612 2.696289 1.452422 0.000000 20 H 2.902220 3.095799 2.063545 1.094228 0.000000 21 H 3.218409 3.657045 2.009299 1.095012 1.813501 22 H 2.554569 2.366790 2.112248 1.096467 1.805286 21 22 21 H 0.000000 22 H 1.815067 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4202398 0.5101168 0.4574585 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.2774574215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000040 -0.000017 -0.000039 Rot= 1.000000 -0.000029 0.000017 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222973432429 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.60D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.64D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.19D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.19D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.36D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.10D-06 Max=3.14D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.73D-07 Max=4.47D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.48D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.17D-08 Max=2.08D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.04D-08 NDo= 69 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 0.000107070 -0.000101795 0.000056847 2 6 0.000011775 0.000001823 0.000059897 3 6 0.000106409 -0.000170859 0.000043597 4 6 0.000109625 -0.000134576 0.000022015 5 1 0.000015490 -0.000007658 0.000007148 6 1 0.000004391 0.000010918 0.000010272 7 1 0.000005915 -0.000025860 0.000007836 8 1 0.000013711 -0.000004745 0.000000055 9 6 -0.000204191 -0.000028757 -0.000058028 10 8 -0.000641405 -0.000011995 -0.000161780 11 8 -0.000146079 -0.000112885 -0.000088805 12 6 -0.000430409 -0.000162565 -0.000244437 13 1 -0.000045644 -0.000035941 -0.000047359 14 1 -0.000024872 -0.000002760 -0.000011532 15 1 -0.000065061 0.000003490 -0.000008980 16 6 0.000213411 0.000073588 0.000100481 17 8 0.000503749 0.000677460 0.000111012 18 8 0.000145817 -0.000222262 0.000065338 19 6 0.000259723 0.000178733 0.000115265 20 1 0.000036888 0.000035060 0.000050634 21 1 0.000000893 -0.000007156 -0.000003171 22 1 0.000022794 0.000048741 -0.000026304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000677460 RMS 0.000169384 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 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 41 Maximum DWI gradient std dev = 0.019126995 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 118 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 20.90748 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.528013 1.947197 -0.033682 2 6 0 -2.367139 1.120545 -0.664543 3 6 0 0.698254 0.894976 -0.105892 4 6 0 -0.278020 1.486441 0.591915 5 1 0 -1.736872 3.018195 0.064273 6 1 0 -3.306779 1.445332 -1.117353 7 1 0 0.664831 0.759967 -1.193786 8 1 0 -0.213974 1.633952 1.679137 9 6 0 -2.082197 -0.328918 -0.825281 10 8 0 -1.773326 -0.929601 -1.826000 11 8 0 -2.228184 -0.945859 0.395940 12 6 0 -1.892207 -2.357883 0.475889 13 1 0 -0.848431 -2.421404 0.799894 14 1 0 -2.578714 -2.738904 1.239002 15 1 0 -2.038094 -2.857028 -0.489145 16 6 0 1.893722 0.339234 0.558680 17 8 0 2.083630 0.100649 1.729989 18 8 0 2.841844 0.074899 -0.405428 19 6 0 4.071720 -0.561101 0.033283 20 1 0 3.926290 -1.642955 -0.042622 21 1 0 4.812560 -0.197710 -0.686554 22 1 0 4.323526 -0.269814 1.059922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336215 0.000000 3 C 2.463463 3.124037 0.000000 4 C 1.471785 2.465153 1.337863 0.000000 5 H 1.095561 2.128258 3.235252 2.180120 0.000000 6 H 2.142479 1.092450 4.167281 3.478026 2.516893 7 H 2.750259 3.098864 1.096749 2.146034 3.528525 8 H 2.181415 3.223746 2.136486 1.099051 2.615938 9 C 2.472741 1.485924 3.121913 2.925581 3.480477 10 O 3.398316 2.429958 3.520875 3.730886 4.377163 11 O 3.007422 2.326792 3.493501 3.123720 4.008131 12 C 4.350404 3.691288 4.198814 4.171077 5.394049 13 H 4.499040 4.122676 3.769756 3.954729 5.560549 14 H 4.968223 4.308549 5.074676 4.854426 5.935729 15 H 4.852650 3.995012 4.659615 4.809602 5.908913 16 C 3.826841 4.501295 1.476363 2.456350 4.538996 17 O 4.423149 5.155901 2.433245 2.965304 5.087526 18 O 4.768579 5.319212 2.314568 3.566609 5.463355 19 C 6.136208 6.691322 3.676928 4.839911 6.822906 20 H 6.529831 6.901519 4.106740 5.279392 7.335472 21 H 6.725306 7.299751 4.296353 5.512246 7.334906 22 H 6.352292 7.047827 3.982267 4.947493 6.966401 6 7 8 9 10 6 H 0.000000 7 H 4.031036 0.000000 8 H 4.173892 3.128871 0.000000 9 C 2.175515 2.977856 3.689881 0.000000 10 O 2.914440 3.032977 4.614040 1.207336 0.000000 11 O 3.028401 3.715725 3.515545 1.375976 2.268078 12 C 4.359343 4.364314 4.494331 2.417817 2.711607 13 H 4.966987 4.047943 4.197799 2.922648 3.158516 14 H 4.856986 5.355477 4.990749 3.211826 3.649172 15 H 4.529294 4.570008 5.310156 2.550740 2.360563 16 C 5.574742 2.181359 2.715530 4.262594 4.554546 17 O 6.242759 3.316044 2.762714 4.905919 5.346268 18 O 6.339597 2.414583 4.014235 4.958379 4.932225 19 C 7.732527 3.854582 5.088640 6.217856 6.144696 20 H 7.937874 4.211451 5.553770 6.200094 6.014560 21 H 8.295109 4.286967 5.849575 6.897401 6.723682 22 H 8.118116 4.418789 4.959501 6.677632 6.777571 11 12 13 14 15 11 O 0.000000 12 C 1.453645 0.000000 13 H 2.060129 1.094752 0.000000 14 H 2.012122 1.094902 1.813146 0.000000 15 H 2.114729 1.096229 1.807398 1.814584 0.000000 16 C 4.320655 4.649145 3.898553 5.471787 5.174283 17 O 4.633207 4.839878 3.977789 5.481020 5.537239 18 O 5.233481 5.395033 4.615459 6.324878 5.693593 19 C 6.322053 6.244417 5.315666 7.101046 6.547827 20 H 6.209334 5.885140 4.910578 6.720025 6.103051 21 H 7.162654 7.139434 6.261083 8.049619 7.351354 22 H 6.619880 6.583043 5.607682 7.332761 7.040135 16 17 18 19 20 16 C 0.000000 17 O 1.210352 0.000000 18 O 1.377792 2.266177 0.000000 19 C 2.414605 2.696150 1.452431 0.000000 20 H 2.902063 3.094786 2.063656 1.094222 0.000000 21 H 3.218467 3.657288 2.009246 1.095017 1.813521 22 H 2.554629 2.367143 2.112217 1.096469 1.805248 21 22 21 H 0.000000 22 H 1.815085 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4210187 0.5084418 0.4561433 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.1112218780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000045 -0.000021 -0.000040 Rot= 1.000000 -0.000029 0.000017 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223040464328 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.61D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.65D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.19D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.19D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.36D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.09D-06 Max=3.11D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.72D-07 Max=4.43D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.48D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.17D-08 Max=2.08D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.03D-08 NDo= 69 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 0.000102650 -0.000100480 0.000056187 2 6 0.000012631 -0.000000326 0.000057070 3 6 0.000106373 -0.000157631 0.000044052 4 6 0.000104333 -0.000132070 0.000024250 5 1 0.000014859 -0.000007612 0.000007047 6 1 0.000004494 0.000010334 0.000009745 7 1 0.000006382 -0.000023610 0.000007389 8 1 0.000012683 -0.000005471 0.000000575 9 6 -0.000195743 -0.000029046 -0.000056461 10 8 -0.000614257 -0.000011348 -0.000154316 11 8 -0.000143935 -0.000112401 -0.000087762 12 6 -0.000419226 -0.000157742 -0.000236602 13 1 -0.000045632 -0.000034698 -0.000047280 14 1 -0.000022948 -0.000002369 -0.000010863 15 1 -0.000063977 0.000004049 -0.000007080 16 6 0.000208228 0.000075374 0.000098137 17 8 0.000486866 0.000659827 0.000101023 18 8 0.000141613 -0.000213815 0.000066283 19 6 0.000248157 0.000166444 0.000109581 20 1 0.000034920 0.000035397 0.000049659 21 1 -0.000000271 -0.000009317 -0.000002645 22 1 0.000021800 0.000046510 -0.000027988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000659827 RMS 0.000163689 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 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 44 Maximum DWI gradient std dev = 0.020468664 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 119 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 21.08467 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525808 1.945109 -0.032453 2 6 0 -2.366906 1.120560 -0.663330 3 6 0 0.700405 0.891806 -0.105072 4 6 0 -0.275839 1.483642 0.592458 5 1 0 -1.733163 3.016462 0.066056 6 1 0 -3.306149 1.448087 -1.115202 7 1 0 0.666266 0.754265 -1.192565 8 1 0 -0.210880 1.632505 1.679514 9 6 0 -2.086360 -0.329407 -0.826237 10 8 0 -1.782874 -0.929946 -1.828700 11 8 0 -2.230557 -0.947457 0.394640 12 6 0 -1.901146 -2.361229 0.470970 13 1 0 -0.855978 -2.430598 0.789159 14 1 0 -2.585481 -2.739727 1.237291 15 1 0 -2.054789 -2.858326 -0.493925 16 6 0 1.897946 0.341045 0.560016 17 8 0 2.091417 0.110917 1.732435 18 8 0 2.844012 0.071631 -0.404730 19 6 0 4.076857 -0.557555 0.035497 20 1 0 3.934008 -1.640399 -0.030489 21 1 0 4.814425 -0.198523 -0.689874 22 1 0 4.331188 -0.256718 1.058754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336163 0.000000 3 C 2.463888 3.126080 0.000000 4 C 1.471695 2.466048 1.337861 0.000000 5 H 1.095672 2.127928 3.235073 2.179547 0.000000 6 H 2.142193 1.092538 4.169207 3.478526 2.515841 7 H 2.751210 3.100709 1.096688 2.146127 3.529720 8 H 2.181189 3.224819 2.136310 1.099122 2.614561 9 C 2.473406 1.485816 3.126900 2.928793 3.480772 10 O 3.399784 2.429765 3.529355 3.736117 4.377980 11 O 3.007660 2.326927 3.496160 3.125747 4.008494 12 C 4.351880 3.691399 4.205012 4.176053 5.395529 13 H 4.502280 4.123512 3.776287 3.961885 5.564422 14 H 4.968183 4.308359 5.078092 4.856656 5.935651 15 H 4.854458 3.994703 4.669667 4.816386 5.910173 16 C 3.827026 4.504796 1.476410 2.455998 4.537269 17 O 4.423053 5.160980 2.433338 2.964426 5.083937 18 O 4.769049 5.321728 2.314635 3.566740 5.462984 19 C 6.136595 6.695261 3.677069 4.839697 6.821354 20 H 6.531879 6.908321 4.107774 5.279252 7.335700 21 H 6.725021 7.301521 4.296042 5.512246 7.333380 22 H 6.351627 7.051733 3.981983 4.946816 6.962435 6 7 8 9 10 6 H 0.000000 7 H 4.033293 0.000000 8 H 4.174343 3.128822 0.000000 9 C 2.175056 2.980854 3.693956 0.000000 10 O 2.912815 3.039658 4.620053 1.207345 0.000000 11 O 3.029052 3.715731 3.519403 1.375980 2.268032 12 C 4.358998 4.366378 4.501942 2.417716 2.711280 13 H 4.967306 4.048186 4.209238 2.922045 3.156624 14 H 4.857095 5.355935 4.995068 3.211996 3.649628 15 H 4.527370 4.576357 5.318965 2.550854 2.360976 16 C 5.578038 2.181588 2.714460 4.271522 4.568350 17 O 6.247462 3.316712 2.760181 4.918792 5.364253 18 O 6.342230 2.414384 4.014071 4.964582 4.943574 19 C 7.736633 3.855015 5.087617 6.227350 6.160386 20 H 7.945767 4.214614 5.551225 6.212628 6.034985 21 H 8.296744 4.285759 5.849816 6.903374 6.734706 22 H 8.121660 4.418391 4.958315 6.689051 6.795027 11 12 13 14 15 11 O 0.000000 12 C 1.453647 0.000000 13 H 2.060295 1.094729 0.000000 14 H 2.012030 1.094908 1.813164 0.000000 15 H 2.114677 1.096236 1.807319 1.814610 0.000000 16 C 4.328062 4.662973 3.913900 5.481878 5.193349 17 O 4.646430 4.862444 4.004524 5.499520 5.564540 18 O 5.237249 5.403904 4.623467 6.330827 5.708840 19 C 6.329651 6.259345 5.330025 7.112872 6.570458 20 H 6.217938 5.900854 4.923434 6.731978 6.128931 21 H 7.167206 7.150088 6.270820 8.057935 7.368789 22 H 6.631340 6.604275 5.630731 7.351023 7.068230 16 17 18 19 20 16 C 0.000000 17 O 1.210354 0.000000 18 O 1.377810 2.266146 0.000000 19 C 2.414592 2.696003 1.452440 0.000000 20 H 2.901786 3.093566 2.063781 1.094216 0.000000 21 H 3.218573 3.657610 2.009184 1.095022 1.813541 22 H 2.554746 2.367610 2.112177 1.096469 1.805208 21 22 21 H 0.000000 22 H 1.815105 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4217976 0.5067764 0.4548303 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.9450865051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000050 -0.000026 -0.000041 Rot= 1.000000 -0.000029 0.000016 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223105246003 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.61D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.65D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.18D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.19D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.36D-05 Max=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.08D-06 Max=3.08D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.71D-07 Max=4.43D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.48D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.17D-08 Max=2.08D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.02D-08 NDo= 69 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 0.000098255 -0.000099012 0.000055491 2 6 0.000013294 -0.000002336 0.000054453 3 6 0.000106073 -0.000144866 0.000044235 4 6 0.000099221 -0.000129402 0.000026192 5 1 0.000014233 -0.000007553 0.000006944 6 1 0.000004565 0.000009762 0.000009259 7 1 0.000006794 -0.000021453 0.000006942 8 1 0.000011704 -0.000006132 0.000001042 9 6 -0.000187460 -0.000029241 -0.000054806 10 8 -0.000587491 -0.000010614 -0.000147019 11 8 -0.000141641 -0.000111816 -0.000086573 12 6 -0.000407711 -0.000152990 -0.000228896 13 1 -0.000045669 -0.000033436 -0.000047192 14 1 -0.000020969 -0.000002004 -0.000010284 15 1 -0.000062807 0.000004648 -0.000005132 16 6 0.000202946 0.000076909 0.000095671 17 8 0.000469992 0.000641938 0.000091297 18 8 0.000137379 -0.000205483 0.000067058 19 6 0.000236929 0.000154430 0.000104301 20 1 0.000033027 0.000035843 0.000048692 21 1 -0.000001458 -0.000011439 -0.000001980 22 1 0.000020792 0.000044248 -0.000029695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641938 RMS 0.000158042 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 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 45 Maximum DWI gradient std dev = 0.021971830 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 120 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 21.26186 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.523621 1.942979 -0.031195 2 6 0 -2.366651 1.120534 -0.662130 3 6 0 0.702623 0.888799 -0.104223 4 6 0 -0.273691 1.480804 0.593061 5 1 0 -1.729487 3.014681 0.067875 6 1 0 -3.305476 1.450792 -1.113095 7 1 0 0.667861 0.748922 -1.191337 8 1 0 -0.207923 1.630831 1.679980 9 6 0 -2.090487 -0.329921 -0.827197 10 8 0 -1.792324 -0.930287 -1.831370 11 8 0 -2.232974 -0.949099 0.393315 12 6 0 -1.910150 -2.364580 0.466049 13 1 0 -0.863565 -2.439818 0.778111 14 1 0 -2.592078 -2.740503 1.235784 15 1 0 -2.071824 -2.859632 -0.498591 16 6 0 1.902198 0.342945 0.561349 17 8 0 2.099202 0.121261 1.734807 18 8 0 2.846193 0.068378 -0.403998 19 6 0 4.081915 -0.554141 0.037670 20 1 0 3.941464 -1.637865 -0.018137 21 1 0 4.816185 -0.199827 -0.693353 22 1 0 4.338910 -0.243598 1.057355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336112 0.000000 3 C 2.464304 3.128163 0.000000 4 C 1.471607 2.466938 1.337858 0.000000 5 H 1.095783 2.127600 3.234835 2.178977 0.000000 6 H 2.141906 1.092626 4.171153 3.479021 2.514792 7 H 2.752143 3.102647 1.096627 2.146217 3.530801 8 H 2.180968 3.225832 2.136138 1.099194 2.613251 9 C 2.474072 1.485709 3.132001 2.931997 3.481069 10 O 3.401248 2.429576 3.537919 3.741320 4.378796 11 O 3.007907 2.327061 3.499020 3.127798 4.008861 12 C 4.353358 3.691504 4.211445 4.181042 5.397002 13 H 4.505503 4.124277 3.783008 3.969064 5.568286 14 H 4.968082 4.308190 5.081585 4.858750 5.935505 15 H 4.856342 3.994419 4.680151 4.823315 5.911483 16 C 3.827199 4.508283 1.476455 2.455651 4.535507 17 O 4.422926 5.166014 2.433430 2.963540 5.080296 18 O 4.769526 5.324228 2.314702 3.566896 5.462620 19 C 6.136968 6.699123 3.677203 4.839500 6.819809 20 H 6.533741 6.914898 4.108714 5.278939 7.335753 21 H 6.724820 7.303250 4.295762 5.512370 7.332009 22 H 6.351011 7.055639 3.981730 4.946233 6.958513 6 7 8 9 10 6 H 0.000000 7 H 4.035610 0.000000 8 H 4.174748 3.128773 0.000000 9 C 2.174597 2.984122 3.697909 0.000000 10 O 2.911200 3.046621 4.625930 1.207354 0.000000 11 O 3.029688 3.716079 3.523120 1.375985 2.267984 12 C 4.358634 4.368863 4.509381 2.417611 2.710943 13 H 4.967537 4.048710 4.220594 2.921304 3.154468 14 H 4.857275 5.356698 4.999007 3.212225 3.650195 15 H 4.525401 4.583387 5.327716 2.551032 2.361522 16 C 5.581304 2.181813 2.713410 4.280460 4.582108 17 O 6.252099 3.317381 2.757650 4.931625 5.382132 18 O 6.344833 2.414161 4.013956 4.970769 4.954852 19 C 7.740643 3.855411 5.086648 6.236730 6.175878 20 H 7.953419 4.217776 5.548458 6.224928 6.055147 21 H 8.298319 4.284472 5.850271 6.909193 6.745446 22 H 8.125174 4.417954 4.957301 6.700458 6.812364 11 12 13 14 15 11 O 0.000000 12 C 1.453648 0.000000 13 H 2.060483 1.094707 0.000000 14 H 2.011924 1.094914 1.813183 0.000000 15 H 2.114616 1.096241 1.807236 1.814639 0.000000 16 C 4.335580 4.676940 3.929402 5.491906 5.212756 17 O 4.659723 4.885085 4.031424 5.517865 5.592070 18 O 5.241078 5.412861 4.631494 6.336678 5.724428 19 C 6.337215 6.274236 5.344324 7.124454 6.593282 20 H 6.226346 5.916413 4.936137 6.743539 6.154932 21 H 7.171673 7.160582 6.280313 8.065914 7.386282 22 H 6.642917 6.625629 5.653947 7.369191 7.096627 16 17 18 19 20 16 C 0.000000 17 O 1.210355 0.000000 18 O 1.377827 2.266115 0.000000 19 C 2.414574 2.695847 1.452450 0.000000 20 H 2.901383 3.092129 2.063922 1.094211 0.000000 21 H 3.218726 3.658012 2.009111 1.095028 1.813561 22 H 2.554922 2.368197 2.112129 1.096468 1.805167 21 22 21 H 0.000000 22 H 1.815127 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4225764 0.5051212 0.4535200 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.7791050626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000055 -0.000030 -0.000042 Rot= 1.000000 -0.000029 0.000015 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223167800921 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.62D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.66D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.18D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.18D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.36D-05 Max=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.08D-06 Max=3.05D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.71D-07 Max=4.42D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.48D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.17D-08 Max=2.08D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.00D-08 NDo= 69 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 0.000093889 -0.000097393 0.000054756 2 6 0.000013781 -0.000004212 0.000052031 3 6 0.000105500 -0.000132572 0.000044162 4 6 0.000094291 -0.000126579 0.000027846 5 1 0.000013609 -0.000007480 0.000006839 6 1 0.000004610 0.000009201 0.000008808 7 1 0.000007152 -0.000019391 0.000006499 8 1 0.000010777 -0.000006731 0.000001455 9 6 -0.000179341 -0.000029339 -0.000053071 10 8 -0.000561118 -0.000009800 -0.000139888 11 8 -0.000139202 -0.000111127 -0.000085238 12 6 -0.000395881 -0.000148310 -0.000221312 13 1 -0.000045764 -0.000032158 -0.000047093 14 1 -0.000018936 -0.000001664 -0.000009802 15 1 -0.000061550 0.000005285 -0.000003133 16 6 0.000197576 0.000078185 0.000093097 17 8 0.000453141 0.000623801 0.000081849 18 8 0.000133115 -0.000197263 0.000067667 19 6 0.000226038 0.000142701 0.000099405 20 1 0.000031219 0.000036403 0.000047730 21 1 -0.000002677 -0.000013514 -0.000001175 22 1 0.000019768 0.000041957 -0.000031430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623801 RMS 0.000152444 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 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 = 0.023666866 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 121 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 21.43905 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.521455 1.940810 -0.029909 2 6 0 -2.366377 1.120465 -0.660940 3 6 0 0.704908 0.885956 -0.103348 4 6 0 -0.271576 1.477929 0.593721 5 1 0 -1.725848 3.012855 0.069730 6 1 0 -3.304765 1.453444 -1.111025 7 1 0 0.669613 0.743940 -1.190107 8 1 0 -0.205101 1.628933 1.680534 9 6 0 -2.094576 -0.330459 -0.828159 10 8 0 -1.801672 -0.930622 -1.834009 11 8 0 -2.235436 -0.950785 0.391967 12 6 0 -1.919212 -2.367936 0.461123 13 1 0 -0.871189 -2.449060 0.766737 14 1 0 -2.598485 -2.741236 1.234484 15 1 0 -2.089205 -2.860942 -0.503139 16 6 0 1.906475 0.344936 0.562674 17 8 0 2.106983 0.131675 1.737102 18 8 0 2.848385 0.065141 -0.403233 19 6 0 4.086890 -0.550861 0.039807 20 1 0 3.948656 -1.635353 -0.005549 21 1 0 4.817835 -0.201642 -0.696985 22 1 0 4.346695 -0.230453 1.055719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336061 0.000000 3 C 2.464711 3.130286 0.000000 4 C 1.471520 2.467822 1.337856 0.000000 5 H 1.095894 2.127274 3.234536 2.178410 0.000000 6 H 2.141619 1.092714 4.173119 3.479510 2.513747 7 H 2.753060 3.104678 1.096566 2.146303 3.531770 8 H 2.180749 3.226786 2.135970 1.099265 2.612010 9 C 2.474739 1.485604 3.137216 2.935190 3.481367 10 O 3.402708 2.429391 3.546559 3.746490 4.379610 11 O 3.008167 2.327194 3.502082 3.129873 4.009234 12 C 4.354838 3.691601 4.218109 4.186044 5.398470 13 H 4.508708 4.124967 3.789916 3.976269 5.572142 14 H 4.967921 4.308043 5.085147 4.860704 5.935293 15 H 4.858303 3.994161 4.691070 4.830391 5.912841 16 C 3.827358 4.511755 1.476500 2.455309 4.533712 17 O 4.422767 5.171002 2.433519 2.962645 5.076605 18 O 4.770011 5.326712 2.314771 3.567078 5.462263 19 C 6.137330 6.702911 3.677328 4.839321 6.818275 20 H 6.535415 6.921250 4.109558 5.278447 7.335631 21 H 6.724708 7.304941 4.295515 5.512621 7.330800 22 H 6.350445 7.059548 3.981509 4.945749 6.954638 6 7 8 9 10 6 H 0.000000 7 H 4.037986 0.000000 8 H 4.175106 3.128724 0.000000 9 C 2.174139 2.987655 3.701739 0.000000 10 O 2.909599 3.053853 4.631671 1.207362 0.000000 11 O 3.030307 3.716768 3.526700 1.375992 2.267935 12 C 4.358250 4.371767 4.516647 2.417501 2.710593 13 H 4.967677 4.049513 4.231870 2.920418 3.152036 14 H 4.857528 5.357757 5.002562 3.212517 3.650874 15 H 4.523387 4.591097 5.336408 2.551276 2.362207 16 C 5.584539 2.182034 2.712381 4.289403 4.595812 17 O 6.256670 3.318049 2.755126 4.944414 5.399898 18 O 6.347409 2.413915 4.013889 4.976939 4.966054 19 C 7.744560 3.855771 5.085732 6.245995 6.191168 20 H 7.960832 4.220939 5.545461 6.236993 6.075045 21 H 8.299841 4.283111 5.850940 6.914856 6.755894 22 H 8.128660 4.417477 4.956466 6.711853 6.829581 11 12 13 14 15 11 O 0.000000 12 C 1.453649 0.000000 13 H 2.060692 1.094685 0.000000 14 H 2.011804 1.094921 1.813204 0.000000 15 H 2.114544 1.096245 1.807151 1.814671 0.000000 16 C 4.343208 4.691041 3.945056 5.501859 5.232501 17 O 4.673084 4.907793 4.058487 5.536035 5.619825 18 O 5.244967 5.421896 4.639533 6.342418 5.740360 19 C 6.344742 6.289080 5.358557 7.135771 6.616298 20 H 6.234552 5.931807 4.948681 6.754681 6.181053 21 H 7.176048 7.170903 6.289544 8.073532 7.403827 22 H 6.654614 6.647102 5.677327 7.387254 7.125329 16 17 18 19 20 16 C 0.000000 17 O 1.210357 0.000000 18 O 1.377845 2.266084 0.000000 19 C 2.414550 2.695681 1.452458 0.000000 20 H 2.900849 3.090466 2.064080 1.094206 0.000000 21 H 3.218930 3.658497 2.009029 1.095034 1.813583 22 H 2.555159 2.368908 2.112071 1.096466 1.805123 21 22 21 H 0.000000 22 H 1.815151 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4233550 0.5034767 0.4522126 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.6133347181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000060 -0.000035 -0.000043 Rot= 1.000000 -0.000028 0.000015 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223228152613 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.63D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.66D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.17D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.18D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.35D-05 Max=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.07D-06 Max=3.02D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.70D-07 Max=4.42D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.48D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.17D-08 Max=2.07D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.00D-08 NDo= 69 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 0.000089563 -0.000095636 0.000053973 2 6 0.000014099 -0.000005926 0.000049797 3 6 0.000104678 -0.000120777 0.000043867 4 6 0.000089538 -0.000123607 0.000029218 5 1 0.000012993 -0.000007393 0.000006731 6 1 0.000004625 0.000008654 0.000008393 7 1 0.000007456 -0.000017427 0.000006065 8 1 0.000009902 -0.000007261 0.000001814 9 6 -0.000171383 -0.000029359 -0.000051256 10 8 -0.000535146 -0.000008916 -0.000132922 11 8 -0.000136611 -0.000110324 -0.000083769 12 6 -0.000383764 -0.000143712 -0.000213853 13 1 -0.000045924 -0.000030858 -0.000046979 14 1 -0.000016851 -0.000001345 -0.000009422 15 1 -0.000060200 0.000005963 -0.000001078 16 6 0.000192101 0.000079207 0.000090412 17 8 0.000436328 0.000605427 0.000072691 18 8 0.000128816 -0.000189181 0.000068111 19 6 0.000215492 0.000131294 0.000094866 20 1 0.000029489 0.000037093 0.000046763 21 1 -0.000003930 -0.000015541 -0.000000221 22 1 0.000018726 0.000039627 -0.000033202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605427 RMS 0.000146896 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 47 Maximum DWI gradient std dev = 0.025580832 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 122 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 21.61625 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519312 1.938603 -0.028594 2 6 0 -2.366085 1.120354 -0.659755 3 6 0 0.707257 0.883278 -0.102452 4 6 0 -0.269493 1.475020 0.594436 5 1 0 -1.722246 3.010983 0.071624 6 1 0 -3.304019 1.456041 -1.108987 7 1 0 0.671520 0.739318 -1.188880 8 1 0 -0.202413 1.626816 1.681173 9 6 0 -2.098627 -0.331021 -0.829121 10 8 0 -1.810914 -0.930949 -1.836617 11 8 0 -2.237943 -0.952516 0.390597 12 6 0 -1.928328 -2.371295 0.456193 13 1 0 -0.878845 -2.458322 0.755023 14 1 0 -2.604682 -2.741931 1.233394 15 1 0 -2.106932 -2.862253 -0.507560 16 6 0 1.910775 0.347016 0.563991 17 8 0 2.114757 0.142158 1.739319 18 8 0 2.850588 0.061919 -0.402434 19 6 0 4.091781 -0.547719 0.041912 20 1 0 3.955578 -1.632859 0.007290 21 1 0 4.819375 -0.203985 -0.700763 22 1 0 4.354544 -0.217278 1.053838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336009 0.000000 3 C 2.465111 3.132446 0.000000 4 C 1.471435 2.468700 1.337853 0.000000 5 H 1.096005 2.126951 3.234179 2.177845 0.000000 6 H 2.141330 1.092802 4.175105 3.479994 2.512706 7 H 2.753959 3.106800 1.096507 2.146387 3.532626 8 H 2.180535 3.227680 2.135805 1.099336 2.610835 9 C 2.475407 1.485499 3.142539 2.938372 3.481666 10 O 3.404160 2.429210 3.555268 3.751624 4.380419 11 O 3.008441 2.327326 3.505344 3.131976 4.009615 12 C 4.356321 3.691691 4.225002 4.191060 5.399934 13 H 4.511895 4.125579 3.797009 3.983500 5.575990 14 H 4.967699 4.307921 5.088769 4.862515 5.935017 15 H 4.860341 3.993930 4.702422 4.837614 5.914249 16 C 3.827506 4.515212 1.476544 2.454972 4.531886 17 O 4.422577 5.175941 2.433606 2.961744 5.072865 18 O 4.770506 5.329182 2.314842 3.567283 5.461916 19 C 6.137681 6.706626 3.677445 4.839160 6.816756 20 H 6.536898 6.927377 4.110301 5.277771 7.335332 21 H 6.724689 7.306599 4.295304 5.513000 7.329762 22 H 6.349934 7.063463 3.981323 4.945365 6.950813 6 7 8 9 10 6 H 0.000000 7 H 4.040419 0.000000 8 H 4.175418 3.128676 0.000000 9 C 2.173681 2.991449 3.705446 0.000000 10 O 2.908012 3.061345 4.637271 1.207369 0.000000 11 O 3.030910 3.717798 3.530144 1.376000 2.267884 12 C 4.357846 4.375087 4.523743 2.417385 2.710232 13 H 4.967720 4.050592 4.243073 2.919382 3.149320 14 H 4.857859 5.359105 5.005732 3.212872 3.651669 15 H 4.521327 4.599489 5.345043 2.551589 2.363038 16 C 5.587743 2.182249 2.711374 4.298349 4.609456 17 O 6.261172 3.318717 2.752611 4.957155 5.417543 18 O 6.349960 2.413650 4.013868 4.983091 4.977175 19 C 7.748386 3.856099 5.084868 6.255143 6.206250 20 H 7.968006 4.224107 5.542224 6.248821 6.094677 21 H 8.301317 4.281679 5.851820 6.920359 6.766045 22 H 8.132122 4.416959 4.955814 6.723235 6.846672 11 12 13 14 15 11 O 0.000000 12 C 1.453650 0.000000 13 H 2.060923 1.094663 0.000000 14 H 2.011669 1.094928 1.813225 0.000000 15 H 2.114461 1.096247 1.807062 1.814706 0.000000 16 C 4.350944 4.705268 3.960858 5.511719 5.252580 17 O 4.686508 4.930558 4.085706 5.554011 5.647797 18 O 5.248916 5.431005 4.647580 6.348030 5.756634 19 C 6.352232 6.303870 5.372714 7.146805 6.639505 20 H 6.242554 5.947029 4.961062 6.765381 6.207294 21 H 7.180327 7.181036 6.298497 8.080765 7.421417 22 H 6.666434 6.668692 5.700871 7.405197 7.154336 16 17 18 19 20 16 C 0.000000 17 O 1.210360 0.000000 18 O 1.377863 2.266052 0.000000 19 C 2.414519 2.695504 1.452467 0.000000 20 H 2.900179 3.088564 2.064254 1.094202 0.000000 21 H 3.219186 3.659067 2.008936 1.095040 1.813606 22 H 2.555461 2.369751 2.112004 1.096463 1.805077 21 22 21 H 0.000000 22 H 1.815178 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4241333 0.5018435 0.4509086 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.4478369712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000065 -0.000040 -0.000043 Rot= 1.000000 -0.000028 0.000014 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223286324662 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.63D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.67D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.16D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.18D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.35D-05 Max=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.07D-06 Max=2.99D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.69D-07 Max=4.41D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.48D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.17D-08 Max=2.07D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.00D-08 NDo= 69 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 0.000085281 -0.000093732 0.000053141 2 6 0.000014265 -0.000007511 0.000047732 3 6 0.000103579 -0.000109480 0.000043358 4 6 0.000084972 -0.000120489 0.000030313 5 1 0.000012383 -0.000007293 0.000006621 6 1 0.000004617 0.000008120 0.000008010 7 1 0.000007707 -0.000015561 0.000005641 8 1 0.000009077 -0.000007730 0.000002119 9 6 -0.000163586 -0.000029276 -0.000049370 10 8 -0.000509588 -0.000007972 -0.000126120 11 8 -0.000133875 -0.000109407 -0.000082169 12 6 -0.000371377 -0.000139194 -0.000206512 13 1 -0.000046157 -0.000029542 -0.000046846 14 1 -0.000014717 -0.000001047 -0.000009151 15 1 -0.000058755 0.000006679 0.000001037 16 6 0.000186550 0.000079960 0.000087648 17 8 0.000419568 0.000586827 0.000063832 18 8 0.000124480 -0.000181230 0.000068395 19 6 0.000205291 0.000120216 0.000090664 20 1 0.000027850 0.000037920 0.000045786 21 1 -0.000005228 -0.000017515 0.000000882 22 1 0.000017662 0.000037256 -0.000035015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000586827 RMS 0.000141400 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 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 15 Maximum DWI gradient std dev = 0.027745180 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 123 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 21.79344 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.517192 1.936359 -0.027249 2 6 0 -2.365778 1.120202 -0.658574 3 6 0 0.709669 0.880767 -0.101538 4 6 0 -0.267442 1.472078 0.595202 5 1 0 -1.718685 3.009069 0.073556 6 1 0 -3.303245 1.458584 -1.106974 7 1 0 0.673577 0.735057 -1.187661 8 1 0 -0.199855 1.624483 1.681894 9 6 0 -2.102640 -0.331605 -0.830081 10 8 0 -1.820045 -0.931266 -1.839192 11 8 0 -2.240494 -0.954291 0.389206 12 6 0 -1.937491 -2.374658 0.451256 13 1 0 -0.886532 -2.467600 0.742954 14 1 0 -2.610649 -2.742593 1.232517 15 1 0 -2.125007 -2.863561 -0.511849 16 6 0 1.915098 0.349185 0.565296 17 8 0 2.122521 0.152707 1.741455 18 8 0 2.852802 0.058713 -0.401603 19 6 0 4.096588 -0.544718 0.043990 20 1 0 3.962227 -1.630378 0.020400 21 1 0 4.820800 -0.206874 -0.704680 22 1 0 4.362461 -0.204072 1.051706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335957 0.000000 3 C 2.465502 3.134644 0.000000 4 C 1.471352 2.469572 1.337849 0.000000 5 H 1.096115 2.126631 3.233764 2.177283 0.000000 6 H 2.141042 1.092890 4.177110 3.480472 2.511669 7 H 2.754841 3.109012 1.096448 2.146467 3.533372 8 H 2.180324 3.228516 2.135645 1.099406 2.609727 9 C 2.476076 1.485396 3.147968 2.941540 3.481966 10 O 3.405603 2.429034 3.564037 3.756716 4.381223 11 O 3.008730 2.327458 3.508807 3.134109 4.010005 12 C 4.357807 3.691774 4.232119 4.196089 5.401393 13 H 4.515064 4.126109 3.804285 3.990760 5.579828 14 H 4.967418 4.307826 5.092440 4.864179 5.934678 15 H 4.862459 3.993728 4.714206 4.844985 5.915706 16 C 3.827642 4.518653 1.476586 2.454641 4.530030 17 O 4.422356 5.180832 2.433690 2.960838 5.069079 18 O 4.771010 5.331639 2.314915 3.567512 5.461581 19 C 6.138024 6.710271 3.677555 4.839014 6.815253 20 H 6.538188 6.933278 4.110943 5.276905 7.334852 21 H 6.724767 7.308226 4.295130 5.513509 7.328902 22 H 6.349480 7.067387 3.981173 4.945086 6.947042 6 7 8 9 10 6 H 0.000000 7 H 4.042909 0.000000 8 H 4.175684 3.128628 0.000000 9 C 2.173223 2.995499 3.709028 0.000000 10 O 2.906442 3.069084 4.642727 1.207376 0.000000 11 O 3.031495 3.719169 3.533458 1.376009 2.267832 12 C 4.357420 4.378819 4.530671 2.417264 2.709857 13 H 4.967661 4.051941 4.254207 2.918190 3.146307 14 H 4.858271 5.360732 5.008514 3.213292 3.652582 15 H 4.519220 4.608562 5.353621 2.551974 2.364023 16 C 5.590917 2.182460 2.710388 4.307293 4.623031 17 O 6.265604 3.319381 2.750110 4.969843 5.435058 18 O 6.352487 2.413368 4.013890 4.989223 4.988208 19 C 7.752126 3.856396 5.084053 6.264172 6.221121 20 H 7.974944 4.227282 5.538737 6.260410 6.114042 21 H 8.302752 4.280182 5.852912 6.925698 6.775890 22 H 8.135562 4.416400 4.955348 6.734606 6.863635 11 12 13 14 15 11 O 0.000000 12 C 1.453652 0.000000 13 H 2.061178 1.094642 0.000000 14 H 2.011519 1.094936 1.813249 0.000000 15 H 2.114367 1.096248 1.806969 1.814743 0.000000 16 C 4.358785 4.719615 3.976804 5.521472 5.272991 17 O 4.699992 4.953371 4.113078 5.571775 5.675980 18 O 5.252925 5.440181 4.655629 6.353499 5.773250 19 C 6.359681 6.318597 5.386791 7.157533 6.662900 20 H 6.250349 5.962068 4.973277 6.775614 6.233654 21 H 7.184503 7.190964 6.307152 8.087584 7.439046 22 H 6.678379 6.690394 5.724580 7.423007 7.183650 16 17 18 19 20 16 C 0.000000 17 O 1.210362 0.000000 18 O 1.377881 2.266019 0.000000 19 C 2.414482 2.695316 1.452476 0.000000 20 H 2.899365 3.086412 2.064446 1.094198 0.000000 21 H 3.219494 3.659724 2.008833 1.095046 1.813629 22 H 2.555831 2.370732 2.111927 1.096458 1.805029 21 22 21 H 0.000000 22 H 1.815207 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4249110 0.5002222 0.4496084 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.2826772349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000070 -0.000044 -0.000044 Rot= 1.000000 -0.000028 0.000013 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223342340646 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.67D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.16D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.17D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.35D-05 Max=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.06D-06 Max=2.96D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.69D-07 Max=4.41D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.48D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.17D-08 Max=2.07D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.01D-08 NDo= 69 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 0.000081052 -0.000091688 0.000052258 2 6 0.000014289 -0.000008954 0.000045826 3 6 0.000102217 -0.000098697 0.000042664 4 6 0.000080586 -0.000117234 0.000031142 5 1 0.000011780 -0.000007178 0.000006505 6 1 0.000004586 0.000007599 0.000007658 7 1 0.000007905 -0.000013794 0.000005232 8 1 0.000008303 -0.000008135 0.000002370 9 6 -0.000155948 -0.000029103 -0.000047418 10 8 -0.000484452 -0.000006979 -0.000119480 11 8 -0.000130991 -0.000108370 -0.000080448 12 6 -0.000358744 -0.000134764 -0.000199284 13 1 -0.000046475 -0.000028205 -0.000046693 14 1 -0.000012535 -0.000000765 -0.000008997 15 1 -0.000057211 0.000007436 0.000003216 16 6 0.000180916 0.000080444 0.000084808 17 8 0.000402875 0.000568014 0.000055286 18 8 0.000120107 -0.000173422 0.000068523 19 6 0.000195438 0.000109488 0.000086773 20 1 0.000026301 0.000038900 0.000044792 21 1 -0.000006576 -0.000019431 0.000002146 22 1 0.000016575 0.000034838 -0.000036878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568014 RMS 0.000135958 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 15 Maximum DWI gradient std dev = 0.030199386 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 124 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 21.97063 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515097 1.934080 -0.025875 2 6 0 -2.365460 1.120008 -0.657392 3 6 0 0.712142 0.878423 -0.100610 4 6 0 -0.265423 1.469107 0.596019 5 1 0 -1.715167 3.007112 0.075528 6 1 0 -3.302445 1.461069 -1.104981 7 1 0 0.675781 0.731155 -1.186455 8 1 0 -0.197425 1.621938 1.682697 9 6 0 -2.106613 -0.332212 -0.831038 10 8 0 -1.829062 -0.931571 -1.841734 11 8 0 -2.243089 -0.956113 0.387795 12 6 0 -1.946695 -2.378024 0.446313 13 1 0 -0.894246 -2.476891 0.730516 14 1 0 -2.616362 -2.743228 1.231854 15 1 0 -2.143434 -2.864862 -0.515998 16 6 0 1.919440 0.351442 0.566587 17 8 0 2.130272 0.163317 1.743508 18 8 0 2.855023 0.055523 -0.400741 19 6 0 4.101310 -0.541860 0.046044 20 1 0 3.968600 -1.627907 0.033797 21 1 0 4.822106 -0.210330 -0.708729 22 1 0 4.370449 -0.190830 1.049314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335906 0.000000 3 C 2.465885 3.136877 0.000000 4 C 1.471270 2.470438 1.337846 0.000000 5 H 1.096225 2.126314 3.233291 2.176725 0.000000 6 H 2.140753 1.092978 4.179132 3.480944 2.510637 7 H 2.755707 3.111311 1.096389 2.146544 3.534008 8 H 2.180117 3.229292 2.135488 1.099477 2.608686 9 C 2.476744 1.485294 3.153497 2.944694 3.482266 10 O 3.407033 2.428861 3.572857 3.761763 4.382019 11 O 3.009038 2.327589 3.512471 3.136273 4.010407 12 C 4.359298 3.691851 4.239456 4.201131 5.402849 13 H 4.518213 4.126554 3.811743 3.998050 5.583656 14 H 4.967079 4.307760 5.096151 4.865693 5.934278 15 H 4.864655 3.993555 4.726420 4.852504 5.917212 16 C 3.827767 4.522078 1.476628 2.454316 4.528145 17 O 4.422107 5.185671 2.433771 2.959928 5.065248 18 O 4.771525 5.334083 2.314991 3.567763 5.461259 19 C 6.138361 6.713846 3.677658 4.838885 6.813771 20 H 6.539284 6.938954 4.111481 5.275844 7.334190 21 H 6.724948 7.309824 4.294997 5.514148 7.328229 22 H 6.349088 7.071323 3.981060 4.944913 6.943329 6 7 8 9 10 6 H 0.000000 7 H 4.045454 0.000000 8 H 4.175904 3.128580 0.000000 9 C 2.172767 2.999798 3.712488 0.000000 10 O 2.904891 3.077058 4.648038 1.207383 0.000000 11 O 3.032059 3.720879 3.536645 1.376020 2.267779 12 C 4.356973 4.382957 4.537432 2.417136 2.709469 13 H 4.967495 4.053557 4.265279 2.916836 3.142987 14 H 4.858768 5.362626 5.010907 3.213777 3.653613 15 H 4.517067 4.618314 5.362144 2.552434 2.365168 16 C 5.594059 2.182665 2.709424 4.316231 4.636529 17 O 6.269966 3.320041 2.747626 4.982473 5.452437 18 O 6.354993 2.413073 4.013952 4.995331 4.999147 19 C 7.755783 3.856665 5.083283 6.273080 6.235775 20 H 7.981647 4.230466 5.534990 6.271761 6.133138 21 H 8.304151 4.278624 5.854213 6.930871 6.785420 22 H 8.138984 4.415800 4.955075 6.745965 6.880464 11 12 13 14 15 11 O 0.000000 12 C 1.453653 0.000000 13 H 2.061457 1.094621 0.000000 14 H 2.011355 1.094944 1.813273 0.000000 15 H 2.114260 1.096248 1.806873 1.814784 0.000000 16 C 4.366729 4.734074 3.992890 5.531100 5.293728 17 O 4.713531 4.976223 4.140599 5.589305 5.704367 18 O 5.256990 5.449417 4.663677 6.358807 5.790208 19 C 6.367087 6.333252 5.400780 7.167934 6.686483 20 H 6.257931 5.976919 4.985324 6.785352 6.260135 21 H 7.188570 7.200673 6.315489 8.093963 7.456704 22 H 6.690452 6.712208 5.748453 7.440671 7.213274 16 17 18 19 20 16 C 0.000000 17 O 1.210366 0.000000 18 O 1.377899 2.265985 0.000000 19 C 2.414437 2.695115 1.452485 0.000000 20 H 2.898403 3.083998 2.064657 1.094194 0.000000 21 H 3.219858 3.660471 2.008718 1.095053 1.813654 22 H 2.556272 2.371859 2.111839 1.096453 1.804978 21 22 21 H 0.000000 22 H 1.815239 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4256880 0.4986136 0.4483124 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.1179253685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000074 -0.000049 -0.000044 Rot= 1.000000 -0.000028 0.000013 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223396224175 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.68D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.15D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.17D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.35D-05 Max=2.02D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.06D-06 Max=2.92D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.68D-07 Max=4.40D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.48D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.17D-08 Max=2.06D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.01D-08 NDo= 69 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 0.000076882 -0.000089507 0.000051319 2 6 0.000014185 -0.000010257 0.000044062 3 6 0.000100594 -0.000088435 0.000041804 4 6 0.000076380 -0.000113848 0.000031712 5 1 0.000011186 -0.000007051 0.000006384 6 1 0.000004533 0.000007094 0.000007334 7 1 0.000008052 -0.000012126 0.000004840 8 1 0.000007579 -0.000008478 0.000002569 9 6 -0.000148468 -0.000028840 -0.000045406 10 8 -0.000459747 -0.000005946 -0.000113003 11 8 -0.000127960 -0.000107207 -0.000078613 12 6 -0.000345888 -0.000130427 -0.000192167 13 1 -0.000046887 -0.000026847 -0.000046513 14 1 -0.000010307 -0.000000497 -0.000008969 15 1 -0.000055562 0.000008231 0.000005464 16 6 0.000175203 0.000080657 0.000081907 17 8 0.000386265 0.000549002 0.000047062 18 8 0.000115694 -0.000165767 0.000068498 19 6 0.000185940 0.000099128 0.000083172 20 1 0.000024845 0.000040046 0.000043769 21 1 -0.000007981 -0.000021288 0.000003576 22 1 0.000015460 0.000032363 -0.000038800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549002 RMS 0.000130573 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 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 13 Maximum DWI gradient std dev = 0.032985725 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 125 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 22.14782 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513028 1.931767 -0.024470 2 6 0 -2.365131 1.119774 -0.656208 3 6 0 0.714674 0.876246 -0.099672 4 6 0 -0.263435 1.466109 0.596882 5 1 0 -1.711695 3.005115 0.077540 6 1 0 -3.301625 1.463496 -1.103002 7 1 0 0.678127 0.727611 -1.185266 8 1 0 -0.195118 1.619187 1.683576 9 6 0 -2.110547 -0.332840 -0.831990 10 8 0 -1.837959 -0.931862 -1.844242 11 8 0 -2.245728 -0.957980 0.386366 12 6 0 -1.955934 -2.381393 0.441361 13 1 0 -0.901984 -2.486191 0.717694 14 1 0 -2.621801 -2.743842 1.231408 15 1 0 -2.162214 -2.866153 -0.519998 16 6 0 1.923800 0.353787 0.567861 17 8 0 2.138007 0.173985 1.745477 18 8 0 2.857252 0.052348 -0.399848 19 6 0 4.105944 -0.539148 0.048080 20 1 0 3.974694 -1.625437 0.047502 21 1 0 4.823289 -0.214371 -0.712903 22 1 0 4.378511 -0.177547 1.046652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335854 0.000000 3 C 2.466260 3.139146 0.000000 4 C 1.471191 2.471297 1.337842 0.000000 5 H 1.096334 2.126000 3.232762 2.176170 0.000000 6 H 2.140464 1.093065 4.181171 3.481410 2.509611 7 H 2.756556 3.113697 1.096332 2.146618 3.534537 8 H 2.179912 3.230009 2.135335 1.099547 2.607710 9 C 2.477411 1.485193 3.159122 2.947832 3.482567 10 O 3.408449 2.428692 3.581719 3.766760 4.382805 11 O 3.009365 2.327720 3.516333 3.138473 4.010821 12 C 4.360794 3.691920 4.247008 4.206187 5.404303 13 H 4.521343 4.126910 3.819379 4.005373 5.587474 14 H 4.966682 4.307725 5.099889 4.867052 5.933819 15 H 4.866932 3.993412 4.739062 4.860172 5.918767 16 C 3.827881 4.525485 1.476669 2.453997 4.526232 17 O 4.421829 5.190459 2.433850 2.959016 5.061375 18 O 4.772052 5.336516 2.315071 3.568035 5.460953 19 C 6.138691 6.717354 3.677755 4.838771 6.812311 20 H 6.540182 6.944405 4.111911 5.274581 7.333344 21 H 6.725233 7.311397 4.294906 5.514916 7.327748 22 H 6.348760 7.075273 3.980985 4.944852 6.939678 6 7 8 9 10 6 H 0.000000 7 H 4.048052 0.000000 8 H 4.176080 3.128533 0.000000 9 C 2.172312 3.004340 3.715824 0.000000 10 O 2.903360 3.085253 4.653201 1.207389 0.000000 11 O 3.032604 3.722925 3.539710 1.376032 2.267724 12 C 4.356503 4.387493 4.544031 2.417002 2.709067 13 H 4.967217 4.055432 4.276297 2.915315 3.139348 14 H 4.859354 5.364775 5.012910 3.214330 3.654764 15 H 4.514866 4.628742 5.370613 2.552975 2.366484 16 C 5.597170 2.182866 2.708482 4.325159 4.649943 17 O 6.274255 3.320694 2.745162 4.995040 5.469670 18 O 6.357479 2.412768 4.014051 5.001414 5.009985 19 C 7.759359 3.856909 5.082557 6.281866 6.250207 20 H 7.988115 4.233663 5.530973 6.282871 6.151965 21 H 8.305519 4.277011 5.855720 6.935870 6.794626 22 H 8.142391 4.415157 4.954999 6.757313 6.897156 11 12 13 14 15 11 O 0.000000 12 C 1.453654 0.000000 13 H 2.061760 1.094601 0.000000 14 H 2.011175 1.094953 1.813300 0.000000 15 H 2.114141 1.096245 1.806774 1.814828 0.000000 16 C 4.374773 4.748637 4.009113 5.540586 5.314787 17 O 4.727120 4.999103 4.168264 5.606582 5.732951 18 O 5.261112 5.458708 4.671717 6.363937 5.807506 19 C 6.374448 6.347826 5.414675 7.177986 6.710251 20 H 6.265299 5.991572 4.997203 6.794572 6.286737 21 H 7.192520 7.210143 6.323490 8.099872 7.474384 22 H 6.702656 6.734130 5.772494 7.458175 7.243209 16 17 18 19 20 16 C 0.000000 17 O 1.210369 0.000000 18 O 1.377918 2.265950 0.000000 19 C 2.414385 2.694901 1.452494 0.000000 20 H 2.897286 3.081308 2.064888 1.094190 0.000000 21 H 3.220278 3.661310 2.008592 1.095061 1.813680 22 H 2.556787 2.373139 2.111739 1.096446 1.804925 21 22 21 H 0.000000 22 H 1.815273 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4264639 0.4970184 0.4470210 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.9536556141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000079 -0.000054 -0.000044 Rot= 1.000000 -0.000027 0.000012 0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223447998778 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.65D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.68D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.15D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.17D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.35D-05 Max=2.02D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.05D-06 Max=2.89D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.67D-07 Max=4.40D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.48D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.17D-08 Max=2.06D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.39D-09 Max=2.01D-08 NDo= 69 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 0.000072779 -0.000087192 0.000050323 2 6 0.000013965 -0.000011421 0.000042426 3 6 0.000098710 -0.000078702 0.000040799 4 6 0.000072351 -0.000110337 0.000032035 5 1 0.000010599 -0.000006911 0.000006260 6 1 0.000004461 0.000006601 0.000007035 7 1 0.000008147 -0.000010558 0.000004466 8 1 0.000006904 -0.000008760 0.000002715 9 6 -0.000141148 -0.000028486 -0.000043336 10 8 -0.000435478 -0.000004887 -0.000106694 11 8 -0.000124778 -0.000105914 -0.000076674 12 6 -0.000332840 -0.000126182 -0.000185152 13 1 -0.000047397 -0.000025470 -0.000046303 14 1 -0.000008037 -0.000000242 -0.000009074 15 1 -0.000053804 0.000009066 0.000007784 16 6 0.000169426 0.000080594 0.000078945 17 8 0.000369753 0.000529807 0.000039176 18 8 0.000111240 -0.000158270 0.000068331 19 6 0.000176799 0.000089148 0.000079834 20 1 0.000023486 0.000041370 0.000042709 21 1 -0.000009451 -0.000023079 0.000005183 22 1 0.000014314 0.000029824 -0.000040787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529807 RMS 0.000125246 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 13 Maximum DWI gradient std dev = 0.036153884 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 126 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 22.32501 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510988 1.929424 -0.023036 2 6 0 -2.364795 1.119499 -0.655018 3 6 0 0.717262 0.874236 -0.098726 4 6 0 -0.261477 1.463087 0.597790 5 1 0 -1.708270 3.003079 0.079594 6 1 0 -3.300790 1.465863 -1.101030 7 1 0 0.680609 0.724421 -1.184097 8 1 0 -0.192932 1.616236 1.684530 9 6 0 -2.114439 -0.333489 -0.832934 10 8 0 -1.846730 -0.932137 -1.846716 11 8 0 -2.248410 -0.959894 0.384921 12 6 0 -1.965200 -2.384765 0.436399 13 1 0 -0.909746 -2.495497 0.704472 14 1 0 -2.626942 -2.744440 1.231179 15 1 0 -2.181348 -2.867430 -0.523840 16 6 0 1.928176 0.356217 0.569116 17 8 0 2.145724 0.184709 1.747361 18 8 0 2.859486 0.049190 -0.398925 19 6 0 4.110489 -0.536583 0.050101 20 1 0 3.980506 -1.622962 0.061532 21 1 0 4.824343 -0.219016 -0.717193 22 1 0 4.386653 -0.164220 1.043708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335801 0.000000 3 C 2.466627 3.141447 0.000000 4 C 1.471113 2.472150 1.337838 0.000000 5 H 1.096443 2.125689 3.232178 2.175618 0.000000 6 H 2.140175 1.093153 4.183226 3.481870 2.508590 7 H 2.757389 3.116167 1.096275 2.146689 3.534959 8 H 2.179711 3.230669 2.135186 1.099617 2.606799 9 C 2.478076 1.485094 3.164837 2.950953 3.482867 10 O 3.409848 2.428527 3.590614 3.771701 4.383579 11 O 3.009714 2.327852 3.520392 3.140709 4.011251 12 C 4.362295 3.691982 4.254769 4.211256 5.405755 13 H 4.524454 4.127175 3.827190 4.012731 5.591283 14 H 4.966227 4.307723 5.103643 4.868253 5.933302 15 H 4.869290 3.993301 4.752129 4.867990 5.920372 16 C 3.827985 4.528874 1.476709 2.453683 4.524295 17 O 4.421524 5.195193 2.433924 2.958104 5.057462 18 O 4.772590 5.338937 2.315155 3.568327 5.460662 19 C 6.139018 6.720796 3.677846 4.838670 6.810876 20 H 6.540879 6.949631 4.112231 5.273110 7.332309 21 H 6.725627 7.312946 4.294859 5.515815 7.327468 22 H 6.348500 7.079241 3.980951 4.944905 6.936093 6 7 8 9 10 6 H 0.000000 7 H 4.050701 0.000000 8 H 4.176211 3.128487 0.000000 9 C 2.171859 3.009117 3.719038 0.000000 10 O 2.901852 3.093654 4.658213 1.207394 0.000000 11 O 3.033126 3.725304 3.542657 1.376046 2.267668 12 C 4.356010 4.392421 4.550470 2.416860 2.708649 13 H 4.966820 4.057560 4.287270 2.913620 3.135377 14 H 4.860033 5.367164 5.014522 3.214950 3.656037 15 H 4.512618 4.639842 5.379029 2.553600 2.367979 16 C 5.600249 2.183061 2.707562 4.334071 4.663263 17 O 6.278471 3.321340 2.742723 5.007538 5.486750 18 O 6.359946 2.412455 4.014184 5.007468 5.020715 19 C 7.762857 3.857130 5.081872 6.290527 6.264411 20 H 7.994352 4.236876 5.526672 6.293740 6.170521 21 H 8.306861 4.275348 5.857428 6.940691 6.803498 22 H 8.145788 4.414472 4.955126 6.768651 6.913705 11 12 13 14 15 11 O 0.000000 12 C 1.453655 0.000000 13 H 2.062088 1.094582 0.000000 14 H 2.010980 1.094962 1.813328 0.000000 15 H 2.114009 1.096241 1.806670 1.814875 0.000000 16 C 4.382915 4.763294 4.025468 5.549910 5.336163 17 O 4.740756 5.022003 4.196071 5.623584 5.761723 18 O 5.265289 5.468044 4.679746 6.368870 5.825142 19 C 6.381762 6.362311 5.428471 7.187667 6.734202 20 H 6.272450 6.006021 5.008917 6.803246 6.313462 21 H 7.196345 7.219359 6.331134 8.105280 7.492075 22 H 6.714995 6.756159 5.796704 7.475506 7.273458 16 17 18 19 20 16 C 0.000000 17 O 1.210373 0.000000 18 O 1.377937 2.265914 0.000000 19 C 2.414324 2.694671 1.452502 0.000000 20 H 2.896006 3.078330 2.065139 1.094187 0.000000 21 H 3.220756 3.662242 2.008455 1.095069 1.813708 22 H 2.557382 2.374582 2.111628 1.096438 1.804870 21 22 21 H 0.000000 22 H 1.815309 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4272385 0.4954371 0.4457349 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.7899477068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000083 -0.000059 -0.000044 Rot= 1.000000 -0.000027 0.000011 0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223497687975 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.65D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.69D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.14D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.16D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.34D-05 Max=2.02D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.04D-06 Max=2.86D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.67D-07 Max=4.39D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.47D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.17D-08 Max=2.06D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.39D-09 Max=2.01D-08 NDo= 69 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 0.000068747 -0.000084751 0.000049268 2 6 0.000013639 -0.000012443 0.000040905 3 6 0.000096581 -0.000069508 0.000039670 4 6 0.000068492 -0.000106709 0.000032126 5 1 0.000010022 -0.000006758 0.000006128 6 1 0.000004369 0.000006126 0.000006759 7 1 0.000008193 -0.000009090 0.000004113 8 1 0.000006277 -0.000008981 0.000002813 9 6 -0.000133971 -0.000028051 -0.000041225 10 8 -0.000411663 -0.000003807 -0.000100546 11 8 -0.000121447 -0.000104491 -0.000074637 12 6 -0.000319614 -0.000122043 -0.000178239 13 1 -0.000048028 -0.000024066 -0.000046055 14 1 -0.000005727 0.000000006 -0.000009322 15 1 -0.000051931 0.000009940 0.000010183 16 6 0.000163572 0.000080261 0.000075957 17 8 0.000353353 0.000510447 0.000031622 18 8 0.000106749 -0.000150941 0.000068017 19 6 0.000168020 0.000079560 0.000076736 20 1 0.000022226 0.000042887 0.000041599 21 1 -0.000010993 -0.000024799 0.000006975 22 1 0.000013133 0.000027210 -0.000042848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510447 RMS 0.000119982 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 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 15 Maximum DWI gradient std dev = 0.039766217 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 127 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 22.50220 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508977 1.927051 -0.021572 2 6 0 -2.364453 1.119184 -0.653819 3 6 0 0.719905 0.872393 -0.097777 4 6 0 -0.259550 1.460044 0.598739 5 1 0 -1.704895 3.001006 0.081690 6 1 0 -3.299944 1.468169 -1.099058 7 1 0 0.683222 0.721583 -1.182953 8 1 0 -0.190861 1.613092 1.685554 9 6 0 -2.118289 -0.334157 -0.833870 10 8 0 -1.855372 -0.932394 -1.849153 11 8 0 -2.251133 -0.961855 0.383460 12 6 0 -1.974489 -2.388138 0.431428 13 1 0 -0.917529 -2.504803 0.690835 14 1 0 -2.631762 -2.745028 1.231168 15 1 0 -2.200838 -2.868688 -0.527515 16 6 0 1.932563 0.358732 0.570350 17 8 0 2.153418 0.195482 1.749157 18 8 0 2.861723 0.046047 -0.397973 19 6 0 4.114944 -0.534168 0.052112 20 1 0 3.986034 -1.620471 0.075908 21 1 0 4.825261 -0.224286 -0.721591 22 1 0 4.394877 -0.150842 1.040472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335749 0.000000 3 C 2.466987 3.143780 0.000000 4 C 1.471036 2.472995 1.337834 0.000000 5 H 1.096552 2.125381 3.231541 2.175069 0.000000 6 H 2.139887 1.093240 4.185296 3.482324 2.507576 7 H 2.758206 3.118717 1.096219 2.146758 3.535279 8 H 2.179513 3.231271 2.135041 1.099686 2.605952 9 C 2.478740 1.484997 3.170637 2.954054 3.483168 10 O 3.411227 2.428365 3.599531 3.776583 4.384340 11 O 3.010087 2.327984 3.524645 3.142983 4.011696 12 C 4.363802 3.692037 4.262732 4.216339 5.407206 13 H 4.527545 4.127343 3.835173 4.020128 5.595081 14 H 4.965715 4.307756 5.107397 4.869291 5.932731 15 H 4.871731 3.993224 4.765616 4.875958 5.922026 16 C 3.828080 4.532243 1.476748 2.453376 4.522334 17 O 4.421193 5.199873 2.433996 2.957194 5.053513 18 O 4.773141 5.341348 2.315244 3.568637 5.460390 19 C 6.139342 6.724173 3.677931 4.838583 6.809468 20 H 6.541373 6.954632 4.112438 5.271424 7.331082 21 H 6.726132 7.314472 4.294858 5.516842 7.327395 22 H 6.348312 7.083229 3.980960 4.945076 6.932578 6 7 8 9 10 6 H 0.000000 7 H 4.053400 0.000000 8 H 4.176298 3.128441 0.000000 9 C 2.171409 3.014119 3.722130 0.000000 10 O 2.900368 3.102245 4.663073 1.207399 0.000000 11 O 3.033625 3.728010 3.545493 1.376061 2.267610 12 C 4.355494 4.397729 4.556753 2.416712 2.708215 13 H 4.966299 4.059933 4.298205 2.911744 3.131063 14 H 4.860808 5.369777 5.015743 3.215640 3.657431 15 H 4.510324 4.651607 5.387395 2.554312 2.369663 16 C 5.603295 2.183251 2.706664 4.342964 4.676479 17 O 6.282613 3.321976 2.740312 5.019963 5.503666 18 O 6.362397 2.412137 4.014348 5.013490 5.031328 19 C 7.766281 3.857332 5.081222 6.299060 6.278381 20 H 8.000358 4.240108 5.522078 6.304368 6.188808 21 H 8.308180 4.273641 5.859334 6.945327 6.812025 22 H 8.149176 4.413743 4.955461 6.779977 6.930106 11 12 13 14 15 11 O 0.000000 12 C 1.453657 0.000000 13 H 2.062443 1.094563 0.000000 14 H 2.010770 1.094972 1.813357 0.000000 15 H 2.113863 1.096236 1.806563 1.814925 0.000000 16 C 4.391150 4.778039 4.041952 5.559054 5.357850 17 O 4.754433 5.044911 4.224015 5.640290 5.790675 18 O 5.269517 5.477418 4.687759 6.373585 5.843114 19 C 6.389026 6.376698 5.442164 7.196952 6.758332 20 H 6.279381 6.020261 5.020469 6.811350 6.340312 21 H 7.200036 7.228300 6.338402 8.110155 7.509767 22 H 6.727471 6.778293 5.821085 7.492652 7.304021 16 17 18 19 20 16 C 0.000000 17 O 1.210377 0.000000 18 O 1.377955 2.265876 0.000000 19 C 2.414255 2.694426 1.452511 0.000000 20 H 2.894557 3.075050 2.065411 1.094184 0.000000 21 H 3.221292 3.663270 2.008306 1.095077 1.813737 22 H 2.558060 2.376197 2.111505 1.096429 1.804812 21 22 21 H 0.000000 22 H 1.815349 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4280114 0.4938707 0.4444544 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.6268858094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000087 -0.000064 -0.000044 Rot= 1.000000 -0.000026 0.000011 0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223545315154 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.66D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.69D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.13D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.16D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.34D-05 Max=2.01D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.04D-06 Max=2.83D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.66D-07 Max=4.39D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.47D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.17D-08 Max=2.05D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.39D-09 Max=2.01D-08 NDo= 69 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 0.000064793 -0.000082189 0.000048152 2 6 0.000013223 -0.000013324 0.000039487 3 6 0.000094208 -0.000060865 0.000038437 4 6 0.000064800 -0.000102966 0.000031997 5 1 0.000009454 -0.000006594 0.000005992 6 1 0.000004261 0.000005665 0.000006504 7 1 0.000008191 -0.000007722 0.000003784 8 1 0.000005697 -0.000009141 0.000002863 9 6 -0.000126938 -0.000027535 -0.000039098 10 8 -0.000388310 -0.000002714 -0.000094551 11 8 -0.000117968 -0.000102934 -0.000072503 12 6 -0.000306240 -0.000118012 -0.000171419 13 1 -0.000048781 -0.000022635 -0.000045765 14 1 -0.000003383 0.000000249 -0.000009720 15 1 -0.000049936 0.000010851 0.000012660 16 6 0.000157648 0.000079663 0.000072947 17 8 0.000337079 0.000490939 0.000024416 18 8 0.000102224 -0.000143786 0.000067562 19 6 0.000159610 0.000070375 0.000073855 20 1 0.000021069 0.000044610 0.000040426 21 1 -0.000012613 -0.000026444 0.000008965 22 1 0.000011909 0.000024510 -0.000044990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490939 RMS 0.000114783 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 11 Maximum DWI gradient std dev = 0.043887719 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 128 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 22.67939 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506996 1.924651 -0.020077 2 6 0 -2.364109 1.118829 -0.652608 3 6 0 0.722598 0.870716 -0.096828 4 6 0 -0.257652 1.456984 0.599725 5 1 0 -1.701573 2.998898 0.083828 6 1 0 -3.299093 1.470412 -1.097083 7 1 0 0.685961 0.719092 -1.181836 8 1 0 -0.188903 1.609761 1.686645 9 6 0 -2.122095 -0.334844 -0.834795 10 8 0 -1.863878 -0.932632 -1.851553 11 8 0 -2.253898 -0.963862 0.381985 12 6 0 -1.983792 -2.391513 0.426444 13 1 0 -0.925333 -2.514106 0.676767 14 1 0 -2.636237 -2.745614 1.231376 15 1 0 -2.220684 -2.869923 -0.531012 16 6 0 1.936961 0.361329 0.571561 17 8 0 2.161088 0.206302 1.750864 18 8 0 2.863961 0.042918 -0.396994 19 6 0 4.119307 -0.531903 0.054116 20 1 0 3.991277 -1.617955 0.090650 21 1 0 4.826038 -0.230200 -0.726090 22 1 0 4.403189 -0.137411 1.036928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335697 0.000000 3 C 2.467339 3.146142 0.000000 4 C 1.470962 2.473833 1.337829 0.000000 5 H 1.096660 2.125077 3.230852 2.174525 0.000000 6 H 2.139599 1.093326 4.187378 3.482771 2.506569 7 H 2.759007 3.121345 1.096164 2.146824 3.535497 8 H 2.179318 3.231817 2.134900 1.099755 2.605167 9 C 2.479402 1.484900 3.176515 2.957135 3.483468 10 O 3.412585 2.428207 3.608460 3.781401 4.385085 11 O 3.010485 2.328117 3.529088 3.145299 4.012160 12 C 4.365316 3.692086 4.270890 4.221435 5.408657 13 H 4.530617 4.127413 3.843325 4.027567 5.598870 14 H 4.965148 4.307826 5.111138 4.870162 5.932106 15 H 4.874253 3.993182 4.779519 4.884075 5.923729 16 C 3.828166 4.535592 1.476786 2.453076 4.520352 17 O 4.420837 5.204497 2.434064 2.956287 5.049530 18 O 4.773704 5.343747 2.315337 3.568963 5.460138 19 C 6.139663 6.727486 3.678011 4.838506 6.808090 20 H 6.541661 6.959407 4.112529 5.269517 7.329660 21 H 6.726750 7.315975 4.294905 5.517996 7.327534 22 H 6.348200 7.087241 3.981014 4.945369 6.929138 6 7 8 9 10 6 H 0.000000 7 H 4.056145 0.000000 8 H 4.176343 3.128396 0.000000 9 C 2.170960 3.019337 3.725102 0.000000 10 O 2.898911 3.111011 4.667778 1.207403 0.000000 11 O 3.034100 3.731037 3.548222 1.376078 2.267550 12 C 4.354953 4.403409 4.562886 2.416555 2.707764 13 H 4.965649 4.062541 4.309114 2.909681 3.126393 14 H 4.861684 5.372595 5.016573 3.216398 3.658947 15 H 4.507983 4.664031 5.395712 2.555118 2.371548 16 C 5.606308 2.183437 2.705789 4.351831 4.689584 17 O 6.286680 3.322602 2.737933 5.032309 5.520411 18 O 6.364832 2.411819 4.014539 5.019475 5.041815 19 C 7.769632 3.857517 5.080605 6.307464 6.292112 20 H 8.006135 4.243362 5.517178 6.314756 6.206824 21 H 8.309480 4.271896 5.861431 6.949771 6.820194 22 H 8.152560 4.412969 4.956011 6.791293 6.946354 11 12 13 14 15 11 O 0.000000 12 C 1.453658 0.000000 13 H 2.062824 1.094544 0.000000 14 H 2.010544 1.094982 1.813389 0.000000 15 H 2.113702 1.096228 1.806452 1.814979 0.000000 16 C 4.399474 4.792860 4.058562 5.567997 5.379839 17 O 4.768146 5.067817 4.252094 5.656678 5.819798 18 O 5.273793 5.486822 4.695752 6.378062 5.861418 19 C 6.396236 6.390978 5.455751 7.205820 6.782640 20 H 6.286090 6.034286 5.031866 6.818857 6.367287 21 H 7.203581 7.236946 6.345274 8.114464 7.527448 22 H 6.740088 6.800529 5.845643 7.509597 7.334899 16 17 18 19 20 16 C 0.000000 17 O 1.210381 0.000000 18 O 1.377974 2.265837 0.000000 19 C 2.414177 2.694165 1.452520 0.000000 20 H 2.892932 3.071451 2.065705 1.094182 0.000000 21 H 3.221889 3.664395 2.008144 1.095086 1.813767 22 H 2.558825 2.377995 2.111368 1.096418 1.804750 21 22 21 H 0.000000 22 H 1.815391 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4287822 0.4923200 0.4431803 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.4645594553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000092 -0.000069 -0.000044 Rot= 1.000000 -0.000026 0.000010 0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223590903611 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.67D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.70D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.13D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.16D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.34D-05 Max=2.01D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.03D-06 Max=2.80D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.66D-07 Max=4.38D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.47D-07 Max=1.37D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.17D-08 Max=2.05D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.38D-09 Max=2.00D-08 NDo= 69 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 0.000060918 -0.000079510 0.000046979 2 6 0.000012727 -0.000014072 0.000038151 3 6 0.000091594 -0.000052760 0.000037119 4 6 0.000061270 -0.000099119 0.000031663 5 1 0.000008898 -0.000006418 0.000005849 6 1 0.000004139 0.000005221 0.000006268 7 1 0.000008142 -0.000006455 0.000003478 8 1 0.000005163 -0.000009242 0.000002867 9 6 -0.000120058 -0.000026934 -0.000036912 10 8 -0.000365420 -0.000001633 -0.000088738 11 8 -0.000114334 -0.000101238 -0.000070302 12 6 -0.000292745 -0.000114088 -0.000164685 13 1 -0.000049669 -0.000021178 -0.000045423 14 1 -0.000001007 0.000000491 -0.000010281 15 1 -0.000047812 0.000011798 0.000015220 16 6 0.000151682 0.000078781 0.000069917 17 8 0.000320948 0.000471306 0.000017563 18 8 0.000097660 -0.000136808 0.000066986 19 6 0.000151568 0.000061598 0.000071164 20 1 0.000020021 0.000046553 0.000039176 21 1 -0.000014322 -0.000028006 0.000011162 22 1 0.000010638 0.000021711 -0.000047221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471306 RMS 0.000109653 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 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 11 Maximum DWI gradient std dev = 0.048599687 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 129 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 22.85658 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505048 1.922226 -0.018551 2 6 0 -2.363764 1.118436 -0.651383 3 6 0 0.725338 0.869203 -0.095881 4 6 0 -0.255783 1.453910 0.600748 5 1 0 -1.698307 2.996757 0.086010 6 1 0 -3.298239 1.472591 -1.095096 7 1 0 0.688816 0.716941 -1.180749 8 1 0 -0.187050 1.606254 1.687798 9 6 0 -2.125857 -0.335549 -0.835708 10 8 0 -1.872243 -0.932847 -1.853915 11 8 0 -2.256703 -0.965915 0.380497 12 6 0 -1.993104 -2.394888 0.421448 13 1 0 -0.933158 -2.523402 0.662254 14 1 0 -2.640342 -2.746203 1.231800 15 1 0 -2.240885 -2.871132 -0.534319 16 6 0 1.941366 0.364008 0.572745 17 8 0 2.168730 0.217164 1.752481 18 8 0 2.866196 0.039804 -0.395988 19 6 0 4.123577 -0.529790 0.056117 20 1 0 3.996233 -1.615399 0.105779 21 1 0 4.826663 -0.236780 -0.730680 22 1 0 4.411592 -0.123919 1.033062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335645 0.000000 3 C 2.467683 3.148531 0.000000 4 C 1.470889 2.474663 1.337824 0.000000 5 H 1.096768 2.124776 3.230113 2.173984 0.000000 6 H 2.139311 1.093413 4.189473 3.483213 2.505569 7 H 2.759793 3.124047 1.096110 2.146887 3.535618 8 H 2.179125 3.232308 2.134762 1.099824 2.604443 9 C 2.480060 1.484806 3.182465 2.960193 3.483767 10 O 3.413918 2.428053 3.617388 3.786149 4.385813 11 O 3.010911 2.328252 3.533718 3.147657 4.012643 12 C 4.366838 3.692127 4.279234 4.226545 5.410108 13 H 4.533670 4.127379 3.851642 4.035051 5.602649 14 H 4.964524 4.307935 5.114851 4.870862 5.931430 15 H 4.876860 3.993176 4.793831 4.892341 5.925482 16 C 3.828243 4.538920 1.476823 2.452781 4.518351 17 O 4.420457 5.209065 2.434128 2.955384 5.045517 18 O 4.774280 5.346135 2.315435 3.569305 5.459907 19 C 6.139982 6.730735 3.678085 4.838438 6.806744 20 H 6.541739 6.963957 4.112501 5.267380 7.328040 21 H 6.727481 7.317454 4.295001 5.519275 7.327890 22 H 6.348168 7.091280 3.981115 4.945790 6.925778 6 7 8 9 10 6 H 0.000000 7 H 4.058935 0.000000 8 H 4.176345 3.128351 0.000000 9 C 2.170515 3.024760 3.727956 0.000000 10 O 2.897483 3.119932 4.672327 1.207407 0.000000 11 O 3.034549 3.734378 3.550852 1.376095 2.267488 12 C 4.354387 4.409446 4.568874 2.416391 2.707296 13 H 4.964862 4.065376 4.320009 2.907426 3.121355 14 H 4.862663 5.375598 5.017016 3.217225 3.660584 15 H 4.505597 4.677103 5.403983 2.556022 2.373643 16 C 5.609288 2.183617 2.704935 4.360667 4.702565 17 O 6.290671 3.323215 2.735591 5.044571 5.536974 18 O 6.367252 2.411504 4.014754 5.025419 5.052169 19 C 7.772913 3.857688 5.080017 6.315735 6.305595 20 H 8.011685 4.246642 5.511959 6.324903 6.224571 21 H 8.310763 4.270120 5.863713 6.954015 6.827994 22 H 8.155943 4.412150 4.956783 6.802597 6.962441 11 12 13 14 15 11 O 0.000000 12 C 1.453660 0.000000 13 H 2.063232 1.094526 0.000000 14 H 2.010303 1.094993 1.813422 0.000000 15 H 2.113526 1.096219 1.806338 1.815035 0.000000 16 C 4.407883 4.807749 4.075296 5.576720 5.402124 17 O 4.781891 5.090710 4.280305 5.672727 5.849080 18 O 5.278115 5.496247 4.703722 6.382280 5.880048 19 C 6.403390 6.405142 5.469229 7.214244 6.807120 20 H 6.292576 6.048091 5.043117 6.825743 6.394391 21 H 7.206971 7.245278 6.351728 8.118171 7.545105 22 H 6.752849 6.822867 5.870381 7.526331 7.366093 16 17 18 19 20 16 C 0.000000 17 O 1.210386 0.000000 18 O 1.377993 2.265797 0.000000 19 C 2.414089 2.693885 1.452530 0.000000 20 H 2.891122 3.067521 2.066022 1.094180 0.000000 21 H 3.222546 3.665619 2.007971 1.095096 1.813800 22 H 2.559684 2.379986 2.111217 1.096406 1.804686 21 22 21 H 0.000000 22 H 1.815436 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4295505 0.4907857 0.4419131 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.3030640473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000096 -0.000073 -0.000044 Rot= 1.000000 -0.000025 0.000009 0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223634476483 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.67D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.70D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.12D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.15D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.33D-05 Max=2.00D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.03D-06 Max=2.77D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.65D-07 Max=4.38D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.47D-07 Max=1.37D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.17D-08 Max=2.05D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.38D-09 Max=2.00D-08 NDo= 69 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 0.000057128 -0.000076722 0.000045744 2 6 0.000012163 -0.000014674 0.000036890 3 6 0.000088765 -0.000045209 0.000035737 4 6 0.000057889 -0.000095177 0.000031142 5 1 0.000008352 -0.000006231 0.000005700 6 1 0.000004002 0.000004793 0.000006045 7 1 0.000008048 -0.000005287 0.000003198 8 1 0.000004672 -0.000009284 0.000002830 9 6 -0.000113311 -0.000026269 -0.000034701 10 8 -0.000343010 -0.000000561 -0.000083095 11 8 -0.000110548 -0.000099402 -0.000068031 12 6 -0.000279155 -0.000110278 -0.000158031 13 1 -0.000050700 -0.000019691 -0.000045021 14 1 0.000001393 0.000000733 -0.000011012 15 1 -0.000045551 0.000012781 0.000017862 16 6 0.000145650 0.000077642 0.000066902 17 8 0.000304971 0.000451572 0.000011056 18 8 0.000093065 -0.000130024 0.000066278 19 6 0.000143907 0.000053235 0.000068642 20 1 0.000019081 0.000048733 0.000037832 21 1 -0.000016124 -0.000029477 0.000013584 22 1 0.000009313 0.000018797 -0.000049551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451572 RMS 0.000104598 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 20 Maximum DWI gradient std dev = 0.053993758 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 130 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 23.03377 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503133 1.919779 -0.016996 2 6 0 -2.363420 1.118005 -0.650139 3 6 0 0.728122 0.867852 -0.094939 4 6 0 -0.253943 1.450827 0.601802 5 1 0 -1.695098 2.994586 0.088235 6 1 0 -3.297388 1.474705 -1.093092 7 1 0 0.691782 0.715124 -1.179694 8 1 0 -0.185300 1.602577 1.689010 9 6 0 -2.129572 -0.336270 -0.836606 10 8 0 -1.880459 -0.933039 -1.856238 11 8 0 -2.259547 -0.968015 0.378999 12 6 0 -2.002416 -2.398264 0.416438 13 1 0 -0.941005 -2.532686 0.647282 14 1 0 -2.644054 -2.746802 1.232439 15 1 0 -2.261441 -2.872311 -0.537425 16 6 0 1.945774 0.366764 0.573902 17 8 0 2.176342 0.228064 1.754007 18 8 0 2.868427 0.036702 -0.394956 19 6 0 4.127751 -0.527829 0.058119 20 1 0 4.000901 -1.612791 0.121313 21 1 0 4.827129 -0.244044 -0.735351 22 1 0 4.420093 -0.110362 1.028857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335593 0.000000 3 C 2.468021 3.150946 0.000000 4 C 1.470817 2.475485 1.337819 0.000000 5 H 1.096874 2.124479 3.229327 2.173448 0.000000 6 H 2.139025 1.093498 4.191577 3.483647 2.504577 7 H 2.760564 3.126820 1.096056 2.146947 3.535646 8 H 2.178935 3.232745 2.134628 1.099891 2.603778 9 C 2.480715 1.484712 3.188479 2.963228 3.484064 10 O 3.415225 2.427901 3.626304 3.790822 4.386522 11 O 3.011367 2.328388 3.538530 3.150061 4.013147 12 C 4.368369 3.692162 4.287757 4.231669 5.411561 13 H 4.536706 4.127240 3.860121 4.042585 5.606418 14 H 4.963846 4.308084 5.118518 4.871388 5.930704 15 H 4.879550 3.993210 4.808545 4.900756 5.927282 16 C 3.828312 4.542223 1.476859 2.452493 4.516334 17 O 4.420055 5.213574 2.434188 2.954489 5.041477 18 O 4.774869 5.348510 2.315540 3.569659 5.459699 19 C 6.140300 6.733922 3.678156 4.838379 6.805431 20 H 6.541604 6.968284 4.112352 5.265009 7.326216 21 H 6.728327 7.318909 4.295148 5.520675 7.328470 22 H 6.348219 7.095348 3.981265 4.946342 6.922502 6 7 8 9 10 6 H 0.000000 7 H 4.061766 0.000000 8 H 4.176307 3.128308 0.000000 9 C 2.170072 3.030375 3.730692 0.000000 10 O 2.896086 3.128990 4.676719 1.207410 0.000000 11 O 3.034971 3.738024 3.553389 1.376114 2.267425 12 C 4.353795 4.415827 4.574722 2.416218 2.706810 13 H 4.963932 4.068428 4.330899 2.904971 3.115936 14 H 4.863750 5.378765 5.017073 3.218121 3.662341 15 H 4.503166 4.690813 5.412209 2.557030 2.375961 16 C 5.612232 2.183792 2.704103 4.369466 4.715414 17 O 6.294586 3.323815 2.733288 5.056742 5.553347 18 O 6.369657 2.411193 4.014988 5.031317 5.062377 19 C 7.776125 3.857849 5.079453 6.323869 6.318825 20 H 8.017010 4.249951 5.506410 6.334810 6.242049 21 H 8.312031 4.268318 5.866173 6.958048 6.835410 22 H 8.159327 4.411284 4.957782 6.813890 6.978361 11 12 13 14 15 11 O 0.000000 12 C 1.453661 0.000000 13 H 2.063668 1.094509 0.000000 14 H 2.010047 1.095005 1.813458 0.000000 15 H 2.113334 1.096207 1.806219 1.815094 0.000000 16 C 4.416372 4.822694 4.092150 5.585202 5.424695 17 O 4.795661 5.113581 4.308646 5.688416 5.878512 18 O 5.282478 5.505682 4.711665 6.386216 5.899000 19 C 6.410484 6.419180 5.482596 7.222203 6.831767 20 H 6.298837 6.061674 5.054235 6.831984 6.421624 21 H 7.210193 7.253273 6.357745 8.121241 7.562723 22 H 6.765757 6.845303 5.895305 7.542839 7.397601 16 17 18 19 20 16 C 0.000000 17 O 1.210391 0.000000 18 O 1.378012 2.265754 0.000000 19 C 2.413991 2.693587 1.452539 0.000000 20 H 2.889122 3.063242 2.066364 1.094179 0.000000 21 H 3.223265 3.666942 2.007785 1.095106 1.813834 22 H 2.560642 2.382182 2.111052 1.096392 1.804619 21 22 21 H 0.000000 22 H 1.815483 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4303157 0.4892689 0.4406535 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.1425009127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000100 -0.000078 -0.000044 Rot= 1.000000 -0.000024 0.000008 0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223676056680 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.67D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.71D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.11D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.15D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.33D-05 Max=2.00D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.02D-06 Max=2.74D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.64D-07 Max=4.37D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.47D-07 Max=1.37D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.17D-08 Max=2.04D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.38D-09 Max=2.00D-08 NDo= 69 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 0.000053429 -0.000073819 0.000044457 2 6 0.000011549 -0.000015179 0.000035680 3 6 0.000085683 -0.000038212 0.000034302 4 6 0.000054667 -0.000091130 0.000030438 5 1 0.000007816 -0.000006033 0.000005545 6 1 0.000003858 0.000004380 0.000005838 7 1 0.000007908 -0.000004222 0.000002941 8 1 0.000004227 -0.000009268 0.000002754 9 6 -0.000106715 -0.000025501 -0.000032498 10 8 -0.000321083 0.000000491 -0.000077611 11 8 -0.000106616 -0.000097436 -0.000065692 12 6 -0.000265489 -0.000106583 -0.000151452 13 1 -0.000051881 -0.000018174 -0.000044549 14 1 0.000003812 0.000000981 -0.000011921 15 1 -0.000043148 0.000013797 0.000020588 16 6 0.000139601 0.000076229 0.000063905 17 8 0.000289165 0.000431750 0.000004914 18 8 0.000088440 -0.000123415 0.000065460 19 6 0.000136621 0.000045279 0.000066265 20 1 0.000018264 0.000051155 0.000036382 21 1 -0.000018029 -0.000030850 0.000016235 22 1 0.000007924 0.000015759 -0.000051982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431750 RMS 0.000099622 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 17 Maximum DWI gradient std dev = 0.060178070 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 131 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 23.21096 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.501252 1.917313 -0.015409 2 6 0 -2.363080 1.117536 -0.648876 3 6 0 0.730946 0.866661 -0.094005 4 6 0 -0.252130 1.447737 0.602886 5 1 0 -1.691951 2.992387 0.090505 6 1 0 -3.296545 1.476752 -1.091066 7 1 0 0.694849 0.713632 -1.178673 8 1 0 -0.183645 1.598744 1.690276 9 6 0 -2.133238 -0.337007 -0.837489 10 8 0 -1.888521 -0.933204 -1.858521 11 8 0 -2.262428 -0.970160 0.377490 12 6 0 -2.011722 -2.401640 0.411414 13 1 0 -0.948876 -2.541952 0.631834 14 1 0 -2.647346 -2.747418 1.233290 15 1 0 -2.282349 -2.873455 -0.540317 16 6 0 1.950182 0.369596 0.575030 17 8 0 2.183920 0.238997 1.755440 18 8 0 2.870648 0.033611 -0.393900 19 6 0 4.131828 -0.526020 0.060123 20 1 0 4.005282 -1.610114 0.137276 21 1 0 4.827424 -0.252016 -0.740095 22 1 0 4.428696 -0.096735 1.024294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335541 0.000000 3 C 2.468351 3.153382 0.000000 4 C 1.470748 2.476298 1.337814 0.000000 5 H 1.096981 2.124185 3.228496 2.172916 0.000000 6 H 2.138739 1.093584 4.193689 3.484076 2.503593 7 H 2.761321 3.129657 1.096004 2.147005 3.535583 8 H 2.178747 3.233130 2.134498 1.099959 2.603170 9 C 2.481366 1.484621 3.194547 2.966237 3.484360 10 O 3.416502 2.427753 3.635194 3.795417 4.387209 11 O 3.011853 2.328526 3.543516 3.152512 4.013674 12 C 4.369910 3.692190 4.296448 4.236806 5.413017 13 H 4.539724 4.126990 3.868758 4.050175 5.610179 14 H 4.963113 4.308274 5.122122 4.871734 5.929932 15 H 4.882326 3.993284 4.823651 4.909319 5.929132 16 C 3.828374 4.545502 1.476895 2.452211 4.514303 17 O 4.419632 5.218024 2.434244 2.953603 5.037414 18 O 4.775469 5.350871 2.315650 3.570025 5.459516 19 C 6.140617 6.737046 3.678221 4.838325 6.804154 20 H 6.541252 6.972385 4.112078 5.262395 7.324184 21 H 6.729287 7.320338 4.295346 5.522194 7.329277 22 H 6.348359 7.099449 3.981467 4.947030 6.919317 6 7 8 9 10 6 H 0.000000 7 H 4.064635 0.000000 8 H 4.176230 3.128265 0.000000 9 C 2.169633 3.036169 3.733315 0.000000 10 O 2.894721 3.138162 4.680954 1.207413 0.000000 11 O 3.035364 3.741962 3.555843 1.376135 2.267359 12 C 4.353176 4.422535 4.580439 2.416036 2.706305 13 H 4.962854 4.071682 4.341802 2.902311 3.110124 14 H 4.864946 5.382071 5.016750 3.219086 3.664217 15 H 4.500691 4.705146 5.420394 2.558147 2.378516 16 C 5.615142 2.183963 2.703294 4.378220 4.728118 17 O 6.298423 3.324399 2.731029 5.068817 5.569519 18 O 6.372046 2.410892 4.015238 5.037162 5.072429 19 C 7.779271 3.858002 5.078910 6.331862 6.331792 20 H 8.022110 4.253291 5.500517 6.344478 6.259260 21 H 8.313284 4.266498 5.868801 6.961862 6.842427 22 H 8.162718 4.410371 4.959019 6.825169 6.994107 11 12 13 14 15 11 O 0.000000 12 C 1.453663 0.000000 13 H 2.064132 1.094493 0.000000 14 H 2.009776 1.095017 1.813495 0.000000 15 H 2.113125 1.096194 1.806096 1.815156 0.000000 16 C 4.424935 4.837686 4.109121 5.593420 5.447541 17 O 4.809451 5.136417 4.337117 5.703722 5.908081 18 O 5.286877 5.515117 4.719578 6.389845 5.918265 19 C 6.417514 6.433083 5.495852 7.229669 6.856577 20 H 6.304874 6.075031 5.065234 6.837556 6.448991 21 H 7.213232 7.260907 6.363303 8.123635 7.580285 22 H 6.778817 6.867837 5.920422 7.559111 7.429422 16 17 18 19 20 16 C 0.000000 17 O 1.210396 0.000000 18 O 1.378031 2.265710 0.000000 19 C 2.413884 2.693269 1.452548 0.000000 20 H 2.886922 3.058599 2.066730 1.094178 0.000000 21 H 3.224046 3.668365 2.007586 1.095117 1.813870 22 H 2.561705 2.384599 2.110871 1.096377 1.804549 21 22 21 H 0.000000 22 H 1.815534 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4310771 0.4877704 0.4394023 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 408.9829785743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000104 -0.000083 -0.000043 Rot= 1.000000 -0.000024 0.000008 0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223715666904 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.68D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.71D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.11D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.15D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.33D-05 Max=1.99D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.02D-06 Max=2.71D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.64D-07 Max=4.46D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.47D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.17D-08 Max=2.04D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.37D-09 Max=2.00D-08 NDo= 69 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 0.000049820 -0.000070825 0.000043105 2 6 0.000010887 -0.000015521 0.000034521 3 6 0.000082425 -0.000031771 0.000032840 4 6 0.000051572 -0.000087005 0.000029587 5 1 0.000007292 -0.000005825 0.000005384 6 1 0.000003700 0.000003985 0.000005640 7 1 0.000007729 -0.000003254 0.000002712 8 1 0.000003821 -0.000009195 0.000002644 9 6 -0.000100244 -0.000024697 -0.000030274 10 8 -0.000299648 0.000001515 -0.000072306 11 8 -0.000102529 -0.000095324 -0.000063306 12 6 -0.000251781 -0.000103014 -0.000144938 13 1 -0.000053227 -0.000016622 -0.000043998 14 1 0.000006243 0.000001236 -0.000013024 15 1 -0.000040592 0.000014846 0.000023400 16 6 0.000133494 0.000074563 0.000060908 17 8 0.000273543 0.000411876 -0.000000861 18 8 0.000083784 -0.000117021 0.000064539 19 6 0.000129730 0.000037749 0.000064013 20 1 0.000017561 0.000053853 0.000034798 21 1 -0.000020046 -0.000032117 0.000019149 22 1 0.000006464 0.000012568 -0.000054534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411876 RMS 0.000094734 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 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 17 Maximum DWI gradient std dev = 0.067290214 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 132 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 23.38816 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.499408 1.914830 -0.013793 2 6 0 -2.362746 1.117032 -0.647589 3 6 0 0.733805 0.865626 -0.093081 4 6 0 -0.250344 1.444646 0.603997 5 1 0 -1.688868 2.990161 0.092820 6 1 0 -3.295714 1.478731 -1.089011 7 1 0 0.698008 0.712455 -1.177686 8 1 0 -0.182079 1.594765 1.691591 9 6 0 -2.136853 -0.337758 -0.838353 10 8 0 -1.896420 -0.933342 -1.860763 11 8 0 -2.265344 -0.972351 0.375973 12 6 0 -2.021014 -2.405014 0.406373 13 1 0 -0.956773 -2.551196 0.615898 14 1 0 -2.650194 -2.748057 1.234348 15 1 0 -2.303607 -2.874561 -0.542981 16 6 0 1.954587 0.372501 0.576125 17 8 0 2.191461 0.249960 1.756780 18 8 0 2.872857 0.030529 -0.392820 19 6 0 4.135805 -0.524363 0.062134 20 1 0 4.009377 -1.607350 0.153687 21 1 0 4.827537 -0.260716 -0.744899 22 1 0 4.437406 -0.083032 1.019353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335489 0.000000 3 C 2.468675 3.155837 0.000000 4 C 1.470680 2.477103 1.337808 0.000000 5 H 1.097086 2.123895 3.227623 2.172388 0.000000 6 H 2.138455 1.093668 4.195807 3.484497 2.502618 7 H 2.762063 3.132555 1.095952 2.147061 3.535436 8 H 2.178562 3.233465 2.134371 1.100025 2.602616 9 C 2.482013 1.484531 3.200662 2.969218 3.484655 10 O 3.417748 2.427609 3.644046 3.799926 4.387874 11 O 3.012373 2.328666 3.548671 3.155012 4.014225 12 C 4.371460 3.692211 4.305295 4.241959 5.414476 13 H 4.542726 4.126628 3.877548 4.057825 5.613931 14 H 4.962326 4.308507 5.125644 4.871898 5.929114 15 H 4.885186 3.993401 4.839140 4.918028 5.931030 16 C 3.828429 4.548754 1.476929 2.451936 4.512260 17 O 4.419190 5.222414 2.434295 2.952727 5.033331 18 O 4.776082 5.353217 2.315767 3.570400 5.459359 19 C 6.140933 6.740107 3.678283 4.838276 6.802914 20 H 6.540682 6.976263 4.111676 5.259532 7.321940 21 H 6.730360 7.321736 4.295597 5.523826 7.330314 22 H 6.348591 7.103584 3.981724 4.947860 6.916228 6 7 8 9 10 6 H 0.000000 7 H 4.067537 0.000000 8 H 4.176114 3.128222 0.000000 9 C 2.169198 3.042126 3.735826 0.000000 10 O 2.893392 3.147427 4.685030 1.207415 0.000000 11 O 3.035728 3.746182 3.558220 1.376156 2.267292 12 C 4.352529 4.429553 4.586033 2.415845 2.705780 13 H 4.961621 4.075127 4.352730 2.899439 3.103907 14 H 4.866255 5.385491 5.016050 3.220117 3.666208 15 H 4.498175 4.720087 5.428541 2.559379 2.381319 16 C 5.618014 2.184128 2.702505 4.386924 4.740666 17 O 6.302182 3.324966 2.728818 5.080790 5.585481 18 O 6.374421 2.410603 4.015500 5.042949 5.082313 19 C 7.782351 3.858150 5.078381 6.339711 6.344489 20 H 8.026989 4.256667 5.494269 6.353909 6.276204 21 H 8.314523 4.264666 5.871588 6.965443 6.849027 22 H 8.166116 4.409408 4.960499 6.836435 7.009668 11 12 13 14 15 11 O 0.000000 12 C 1.453666 0.000000 13 H 2.064625 1.094477 0.000000 14 H 2.009490 1.095029 1.813535 0.000000 15 H 2.112899 1.096178 1.805970 1.815221 0.000000 16 C 4.433566 4.852712 4.126209 5.601352 5.470651 17 O 4.823255 5.159209 4.365714 5.718624 5.937774 18 O 5.291306 5.524541 4.727460 6.393145 5.937834 19 C 6.424476 6.446842 5.508997 7.236620 6.881541 20 H 6.310686 6.088164 5.076133 6.842435 6.476491 21 H 7.216075 7.268156 6.368383 8.125315 7.597774 22 H 6.792031 6.890467 5.945736 7.575134 7.461553 16 17 18 19 20 16 C 0.000000 17 O 1.210401 0.000000 18 O 1.378050 2.265663 0.000000 19 C 2.413765 2.692930 1.452558 0.000000 20 H 2.884515 3.053575 2.067122 1.094178 0.000000 21 H 3.224889 3.669889 2.007375 1.095128 1.813909 22 H 2.562879 2.387248 2.110673 1.096360 1.804475 21 22 21 H 0.000000 22 H 1.815588 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4318341 0.4862913 0.4381602 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 408.8246124028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000107 -0.000088 -0.000043 Rot= 1.000000 -0.000023 0.000007 0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223753329618 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.68D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.72D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.11D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.14D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.33D-05 Max=1.99D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.01D-06 Max=2.68D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.63D-07 Max=4.56D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.47D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.16D-08 Max=2.03D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.37D-09 Max=2.00D-08 NDo= 69 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 0.000046305 -0.000067739 0.000041702 2 6 0.000010193 -0.000015749 0.000033391 3 6 0.000078962 -0.000025879 0.000031362 4 6 0.000048609 -0.000082799 0.000028595 5 1 0.000006781 -0.000005607 0.000005216 6 1 0.000003536 0.000003607 0.000005451 7 1 0.000007509 -0.000002385 0.000002507 8 1 0.000003454 -0.000009067 0.000002503 9 6 -0.000093911 -0.000023815 -0.000028050 10 8 -0.000278713 0.000002500 -0.000067177 11 8 -0.000098293 -0.000093078 -0.000060880 12 6 -0.000238051 -0.000099566 -0.000138484 13 1 -0.000054734 -0.000015035 -0.000043355 14 1 0.000008674 0.000001503 -0.000014322 15 1 -0.000037877 0.000015922 0.000026289 16 6 0.000127367 0.000072645 0.000057954 17 8 0.000258120 0.000391972 -0.000006279 18 8 0.000079106 -0.000110828 0.000063522 19 6 0.000123231 0.000030630 0.000061863 20 1 0.000016985 0.000056820 0.000033065 21 1 -0.000022176 -0.000033263 0.000022324 22 1 0.000004924 0.000009214 -0.000057198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391972 RMS 0.000089941 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 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 17 Maximum DWI gradient std dev = 0.075456641 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 133 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 23.56535 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.497602 1.912334 -0.012145 2 6 0 -2.362418 1.116493 -0.646276 3 6 0 0.736694 0.864745 -0.092169 4 6 0 -0.248584 1.441559 0.605132 5 1 0 -1.685852 2.987913 0.095180 6 1 0 -3.294898 1.480641 -1.086923 7 1 0 0.701249 0.711583 -1.176736 8 1 0 -0.180597 1.590652 1.692950 9 6 0 -2.140415 -0.338521 -0.839198 10 8 0 -1.904150 -0.933449 -1.862963 11 8 0 -2.268294 -0.974587 0.374448 12 6 0 -2.030285 -2.408386 0.401315 13 1 0 -0.964699 -2.560413 0.599460 14 1 0 -2.652572 -2.748728 1.235608 15 1 0 -2.325208 -2.875624 -0.545404 16 6 0 1.958985 0.375475 0.577188 17 8 0 2.198963 0.260946 1.758025 18 8 0 2.875048 0.027453 -0.391719 19 6 0 4.139680 -0.522858 0.064152 20 1 0 4.013187 -1.604479 0.170567 21 1 0 4.827455 -0.270165 -0.749754 22 1 0 4.446229 -0.069249 1.014010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335438 0.000000 3 C 2.468992 3.158308 0.000000 4 C 1.470614 2.477899 1.337802 0.000000 5 H 1.097191 2.123609 3.226712 2.171866 0.000000 6 H 2.138173 1.093752 4.197928 3.484912 2.501653 7 H 2.762792 3.135506 1.095902 2.147115 3.535209 8 H 2.178378 3.233752 2.134248 1.100091 2.602114 9 C 2.482654 1.484442 3.206814 2.972171 3.484947 10 O 3.418960 2.427467 3.652844 3.804347 4.388514 11 O 3.012928 2.328809 3.553987 3.157563 4.014802 12 C 4.373022 3.692226 4.314289 4.247126 5.415940 13 H 4.545713 4.126150 3.886489 4.065542 5.617676 14 H 4.961486 4.308783 5.129065 4.871875 5.928252 15 H 4.888132 3.993564 4.855000 4.926882 5.932975 16 C 3.828477 4.551977 1.476963 2.451668 4.510210 17 O 4.418730 5.226742 2.434343 2.951864 5.029234 18 O 4.776706 5.355545 2.315890 3.570782 5.459231 19 C 6.141247 6.743104 3.678341 4.838228 6.801713 20 H 6.539889 6.979918 4.111144 5.256414 7.319480 21 H 6.731546 7.323101 4.295902 5.525567 7.331586 22 H 6.348920 7.107757 3.982039 4.948838 6.913242 6 7 8 9 10 6 H 0.000000 7 H 4.070468 0.000000 8 H 4.175964 3.128181 0.000000 9 C 2.168767 3.048230 3.738231 0.000000 10 O 2.892101 3.156761 4.688949 1.207417 0.000000 11 O 3.036061 3.750670 3.560531 1.376179 2.267223 12 C 4.351854 4.436861 4.591512 2.415645 2.705236 13 H 4.960225 4.078751 4.363700 2.896351 3.097274 14 H 4.867679 5.388995 5.014982 3.221214 3.668312 15 H 4.495619 4.735617 5.436654 2.560733 2.384385 16 C 5.620849 2.184289 2.701738 4.395568 4.753044 17 O 6.305863 3.325515 2.726658 5.092655 5.601221 18 O 6.376779 2.410329 4.015770 5.048668 5.092016 19 C 7.785367 3.858297 5.077864 6.347410 6.356904 20 H 8.031647 4.260082 5.487653 6.363104 6.292885 21 H 8.315746 4.262830 5.874524 6.968780 6.855194 22 H 8.169525 4.408395 4.962233 6.847684 7.025036 11 12 13 14 15 11 O 0.000000 12 C 1.453668 0.000000 13 H 2.065147 1.094462 0.000000 14 H 2.009190 1.095042 1.813577 0.000000 15 H 2.112654 1.096160 1.805840 1.815288 0.000000 16 C 4.442258 4.867761 4.143412 5.608977 5.494012 17 O 4.837067 5.181944 4.394440 5.733102 5.967578 18 O 5.295759 5.533942 4.735308 6.396090 5.957696 19 C 6.431365 6.460446 5.522035 7.243031 6.906652 20 H 6.316275 6.101071 5.086955 6.846603 6.504128 21 H 7.218704 7.274995 6.372963 8.126238 7.615167 22 H 6.805402 6.913190 5.971255 7.590896 7.493989 16 17 18 19 20 16 C 0.000000 17 O 1.210406 0.000000 18 O 1.378069 2.265615 0.000000 19 C 2.413636 2.692570 1.452568 0.000000 20 H 2.881893 3.048154 2.067541 1.094179 0.000000 21 H 3.225794 3.671513 2.007152 1.095140 1.813950 22 H 2.564172 2.390145 2.110459 1.096341 1.804398 21 22 21 H 0.000000 22 H 1.815644 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4325856 0.4848328 0.4369281 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 408.6675254156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000111 -0.000092 -0.000042 Rot= 1.000000 -0.000022 0.000006 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223789066968 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.69D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.72D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.14D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.14D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.32D-05 Max=1.98D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.01D-06 Max=2.65D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.63D-07 Max=4.60D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.47D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.16D-08 Max=2.03D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.37D-09 Max=1.99D-08 NDo= 69 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 0.000042886 -0.000064565 0.000040247 2 6 0.000009477 -0.000015856 0.000032279 3 6 0.000075316 -0.000020537 0.000029880 4 6 0.000045764 -0.000078519 0.000027482 5 1 0.000006280 -0.000005381 0.000005044 6 1 0.000003365 0.000003240 0.000005268 7 1 0.000007251 -0.000001613 0.000002326 8 1 0.000003125 -0.000008884 0.000002337 9 6 -0.000087711 -0.000022870 -0.000025826 10 8 -0.000258284 0.000003437 -0.000062230 11 8 -0.000093910 -0.000090695 -0.000058424 12 6 -0.000224326 -0.000096242 -0.000132083 13 1 -0.000056411 -0.000013412 -0.000042607 14 1 0.000011099 0.000001785 -0.000015826 15 1 -0.000034993 0.000017023 0.000029254 16 6 0.000121223 0.000070481 0.000055054 17 8 0.000242905 0.000372067 -0.000011343 18 8 0.000074411 -0.000104842 0.000062416 19 6 0.000117134 0.000023916 0.000059798 20 1 0.000016540 0.000060079 0.000031157 21 1 -0.000024430 -0.000034279 0.000025788 22 1 0.000003290 0.000005671 -0.000059990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372067 RMS 0.000085252 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 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 19 Maximum DWI gradient std dev = 0.084860039 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 134 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 23.74254 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495834 1.909827 -0.010467 2 6 0 -2.362100 1.115919 -0.644935 3 6 0 0.739607 0.864013 -0.091270 4 6 0 -0.246851 1.438480 0.606288 5 1 0 -1.682908 2.985645 0.097587 6 1 0 -3.294103 1.482479 -1.084797 7 1 0 0.704561 0.711001 -1.175822 8 1 0 -0.179191 1.586421 1.694349 9 6 0 -2.143921 -0.339296 -0.840021 10 8 0 -1.911702 -0.933524 -1.865119 11 8 0 -2.271274 -0.976867 0.372917 12 6 0 -2.039528 -2.411756 0.396239 13 1 0 -0.972660 -2.569595 0.582510 14 1 0 -2.654458 -2.749438 1.237061 15 1 0 -2.347147 -2.876641 -0.547569 16 6 0 1.963371 0.378516 0.578216 17 8 0 2.206424 0.271954 1.759176 18 8 0 2.877216 0.024382 -0.390598 19 6 0 4.143450 -0.521503 0.066181 20 1 0 4.016714 -1.601478 0.187934 21 1 0 4.827164 -0.280385 -0.754646 22 1 0 4.455170 -0.055382 1.008242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335386 0.000000 3 C 2.469302 3.160789 0.000000 4 C 1.470549 2.478686 1.337796 0.000000 5 H 1.097295 2.123326 3.225766 2.171349 0.000000 6 H 2.137892 1.093835 4.200049 3.485320 2.500698 7 H 2.763507 3.138504 1.095853 2.147166 3.534908 8 H 2.178196 3.233994 2.134128 1.100156 2.601661 9 C 2.483290 1.484355 3.212991 2.975092 3.485236 10 O 3.420135 2.427329 3.661572 3.808672 4.389128 11 O 3.013519 2.328954 3.559454 3.160167 4.015406 12 C 4.374597 3.692234 4.323415 4.252309 5.417408 13 H 4.548688 4.125552 3.895574 4.073332 5.621414 14 H 4.960593 4.309102 5.132364 4.871663 5.927350 15 H 4.891164 3.993775 4.871216 4.935879 5.934967 16 C 3.828519 4.555168 1.476996 2.451406 4.508156 17 O 4.418255 5.231007 2.434386 2.951015 5.025126 18 O 4.777340 5.357852 2.316021 3.571169 5.459133 19 C 6.141561 6.746037 3.678395 4.838180 6.800552 20 H 6.538870 6.983351 4.110479 5.253033 7.316799 21 H 6.732841 7.324427 4.296259 5.527410 7.333095 22 H 6.349352 7.111970 3.982415 4.949969 6.910364 6 7 8 9 10 6 H 0.000000 7 H 4.073423 0.000000 8 H 4.175779 3.128140 0.000000 9 C 2.168340 3.054461 3.740532 0.000000 10 O 2.890850 3.166137 4.692710 1.207418 0.000000 11 O 3.036362 3.755407 3.562786 1.376203 2.267151 12 C 4.351149 4.444436 4.596887 2.415436 2.704672 13 H 4.958661 4.082537 4.374729 2.893040 3.090213 14 H 4.869219 5.392554 5.013555 3.222375 3.670524 15 H 4.493024 4.751715 5.444736 2.562215 2.387729 16 C 5.623645 2.184445 2.700993 4.404145 4.765241 17 O 6.309465 3.326044 2.724552 5.104405 5.616729 18 O 6.379118 2.410074 4.016043 5.054311 5.101522 19 C 7.788318 3.858445 5.077352 6.354953 6.369029 20 H 8.036087 4.263538 5.480658 6.372066 6.309303 21 H 8.316951 4.260997 5.877597 6.971857 6.860908 22 H 8.172948 4.407329 4.964229 6.858913 7.040198 11 12 13 14 15 11 O 0.000000 12 C 1.453670 0.000000 13 H 2.065699 1.094448 0.000000 14 H 2.008876 1.095056 1.813622 0.000000 15 H 2.112390 1.096139 1.805705 1.815358 0.000000 16 C 4.451003 4.882820 4.160727 5.616272 5.517608 17 O 4.850881 5.204613 4.423292 5.747137 5.997477 18 O 5.300227 5.543307 4.743121 6.398653 5.977838 19 C 6.438177 6.473886 5.534966 7.248875 6.931898 20 H 6.321642 6.113756 5.097724 6.850037 6.531901 21 H 7.221102 7.281397 6.377023 8.126363 7.632442 22 H 6.818931 6.936004 5.996987 7.606386 7.526724 16 17 18 19 20 16 C 0.000000 17 O 1.210412 0.000000 18 O 1.378088 2.265564 0.000000 19 C 2.413495 2.692188 1.452578 0.000000 20 H 2.879048 3.042318 2.067988 1.094181 0.000000 21 H 3.226761 3.673236 2.006916 1.095153 1.813994 22 H 2.565591 2.393306 2.110226 1.096321 1.804318 21 22 21 H 0.000000 22 H 1.815704 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4333307 0.4833959 0.4357069 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 408.5118499375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000115 -0.000097 -0.000042 Rot= 1.000000 -0.000021 0.000006 0.000022 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223822900809 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.69D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.72D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.16D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.13D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.32D-05 Max=1.98D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.00D-06 Max=2.62D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.62D-07 Max=4.61D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.47D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.16D-08 Max=2.02D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.36D-09 Max=1.99D-08 NDo= 69 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 0.000039563 -0.000061314 0.000038745 2 6 0.000008748 -0.000015848 0.000031175 3 6 0.000071500 -0.000015741 0.000028409 4 6 0.000043029 -0.000074170 0.000026266 5 1 0.000005792 -0.000005147 0.000004865 6 1 0.000003189 0.000002894 0.000005089 7 1 0.000006959 -0.000000939 0.000002168 8 1 0.000002831 -0.000008648 0.000002148 9 6 -0.000081636 -0.000021871 -0.000023626 10 8 -0.000238370 0.000004326 -0.000057459 11 8 -0.000089388 -0.000088184 -0.000055941 12 6 -0.000210628 -0.000093048 -0.000125727 13 1 -0.000058260 -0.000011750 -0.000041743 14 1 0.000013503 0.000002083 -0.000017544 15 1 -0.000031934 0.000018144 0.000032289 16 6 0.000115072 0.000068080 0.000052209 17 8 0.000227912 0.000352190 -0.000016055 18 8 0.000069704 -0.000099069 0.000061238 19 6 0.000111449 0.000017599 0.000057799 20 1 0.000016231 0.000063646 0.000029049 21 1 -0.000026816 -0.000035150 0.000029559 22 1 0.000001551 0.000001917 -0.000062914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352190 RMS 0.000080681 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 21 Maximum DWI gradient std dev = 0.095806776 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 135 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 23.91973 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.494108 1.907314 -0.008758 2 6 0 -2.361792 1.115313 -0.643563 3 6 0 0.742538 0.863424 -0.090386 4 6 0 -0.245143 1.435416 0.607462 5 1 0 -1.680038 2.983360 0.100041 6 1 0 -3.293333 1.484245 -1.082626 7 1 0 0.707930 0.710696 -1.174943 8 1 0 -0.177855 1.582088 1.695784 9 6 0 -2.147367 -0.340080 -0.840822 10 8 0 -1.919065 -0.933564 -1.867230 11 8 0 -2.274283 -0.979190 0.371380 12 6 0 -2.048733 -2.415123 0.391145 13 1 0 -0.980660 -2.578738 0.565036 14 1 0 -2.655824 -2.750193 1.238698 15 1 0 -2.369415 -2.877607 -0.549463 16 6 0 1.967740 0.381619 0.579208 17 8 0 2.213839 0.282979 1.760231 18 8 0 2.879356 0.021310 -0.389457 19 6 0 4.147112 -0.520299 0.068220 20 1 0 4.019962 -1.598324 0.205810 21 1 0 4.826648 -0.291399 -0.759563 22 1 0 4.464235 -0.041426 1.002021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335335 0.000000 3 C 2.469607 3.163277 0.000000 4 C 1.470486 2.479463 1.337790 0.000000 5 H 1.097397 2.123048 3.224790 2.170837 0.000000 6 H 2.137613 1.093917 4.202168 3.485720 2.499753 7 H 2.764210 3.141541 1.095804 2.147216 3.534541 8 H 2.178017 3.234193 2.134011 1.100220 2.601252 9 C 2.483920 1.484270 3.219181 2.977981 3.485523 10 O 3.421272 2.427193 3.670215 3.812898 4.389713 11 O 3.014148 2.329101 3.565062 3.162826 4.016037 12 C 4.376185 3.692236 4.332660 4.257509 5.418883 13 H 4.551651 4.124833 3.904801 4.081202 5.625147 14 H 4.959648 4.309466 5.135520 4.871260 5.926409 15 H 4.894282 3.994036 4.887773 4.945016 5.937005 16 C 3.828556 4.558325 1.477028 2.451150 4.506101 17 O 4.417766 5.235209 2.434425 2.950183 5.021013 18 O 4.777984 5.360135 2.316158 3.571559 5.459068 19 C 6.141872 6.748903 3.678446 4.838130 6.799435 20 H 6.537623 6.986563 4.109677 5.249383 7.313892 21 H 6.734242 7.325707 4.296669 5.529350 7.334844 22 H 6.349891 7.116224 3.982855 4.951260 6.907604 6 7 8 9 10 6 H 0.000000 7 H 4.076396 0.000000 8 H 4.175564 3.128100 0.000000 9 C 2.167919 3.060799 3.742736 0.000000 10 O 2.889640 3.175525 4.696317 1.207419 0.000000 11 O 3.036628 3.760376 3.564997 1.376228 2.267077 12 C 4.350414 4.452254 4.602170 2.415217 2.704087 13 H 4.956922 4.086470 4.385836 2.889503 3.082713 14 H 4.870876 5.396134 5.011779 3.223597 3.672839 15 H 4.490395 4.768354 5.452794 2.563833 2.391366 16 C 5.626399 2.184596 2.700268 4.412645 4.777240 17 O 6.312988 3.326552 2.722506 5.116033 5.631993 18 O 6.381438 2.409840 4.016316 5.059868 5.110816 19 C 7.791204 3.858597 5.076842 6.362334 6.380851 20 H 8.040310 4.267038 5.473272 6.380797 6.325461 21 H 8.318135 4.259175 5.880793 6.974658 6.866145 22 H 8.176386 4.406210 4.966498 6.870119 7.055142 11 12 13 14 15 11 O 0.000000 12 C 1.453673 0.000000 13 H 2.066280 1.094435 0.000000 14 H 2.008548 1.095070 1.813669 0.000000 15 H 2.112106 1.096117 1.805567 1.815430 0.000000 16 C 4.459793 4.897876 4.178154 5.623213 5.541423 17 O 4.864691 5.227205 4.452273 5.760708 6.027455 18 O 5.304702 5.552621 4.750897 6.400808 5.998243 19 C 6.444904 6.487151 5.547796 7.254129 6.957267 20 H 6.326789 6.126220 5.108471 6.852721 6.559813 21 H 7.223248 7.287332 6.380542 8.125646 7.649572 22 H 6.832622 6.958905 6.022938 7.621593 7.559749 16 17 18 19 20 16 C 0.000000 17 O 1.210417 0.000000 18 O 1.378107 2.265511 0.000000 19 C 2.413343 2.691783 1.452589 0.000000 20 H 2.875972 3.036051 2.068464 1.094183 0.000000 21 H 3.227788 3.675057 2.006667 1.095167 1.814040 22 H 2.567143 2.396748 2.109974 1.096299 1.804234 21 22 21 H 0.000000 22 H 1.815766 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4340683 0.4819821 0.4344976 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 408.3577293016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000118 -0.000101 -0.000041 Rot= 1.000000 -0.000020 0.000005 0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223854852508 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.70D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.73D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.19D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.13D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.32D-05 Max=1.97D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.99D-06 Max=2.60D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.62D-07 Max=4.61D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.47D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.16D-08 Max=2.02D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.36D-09 Max=1.99D-08 NDo= 69 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 0.000036338 -0.000057997 0.000037197 2 6 0.000008011 -0.000015716 0.000030069 3 6 0.000067544 -0.000011485 0.000026964 4 6 0.000040385 -0.000069763 0.000024969 5 1 0.000005317 -0.000004905 0.000004680 6 1 0.000003010 0.000002567 0.000004911 7 1 0.000006634 -0.000000359 0.000002032 8 1 0.000002568 -0.000008361 0.000001945 9 6 -0.000075687 -0.000020827 -0.000021445 10 8 -0.000218974 0.000005158 -0.000052869 11 8 -0.000084726 -0.000085542 -0.000053447 12 6 -0.000196983 -0.000089985 -0.000119413 13 1 -0.000060280 -0.000010049 -0.000040747 14 1 0.000015876 0.000002403 -0.000019479 15 1 -0.000028692 0.000019282 0.000035384 16 6 0.000108915 0.000065455 0.000049429 17 8 0.000213154 0.000332375 -0.000020423 18 8 0.000064991 -0.000093518 0.000059998 19 6 0.000106183 0.000011673 0.000055849 20 1 0.000016061 0.000067531 0.000026714 21 1 -0.000029338 -0.000035861 0.000033658 22 1 -0.000000307 -0.000002076 -0.000065976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332375 RMS 0.000076241 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 21 Maximum DWI gradient std dev = 0.108223599 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 136 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 24.09692 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.492425 1.904798 -0.007016 2 6 0 -2.361497 1.114675 -0.642157 3 6 0 0.745482 0.862974 -0.089517 4 6 0 -0.243460 1.432372 0.608654 5 1 0 -1.677249 2.981061 0.102544 6 1 0 -3.292591 1.485937 -1.080406 7 1 0 0.711345 0.710650 -1.174098 8 1 0 -0.176579 1.577670 1.697249 9 6 0 -2.150749 -0.340873 -0.841597 10 8 0 -1.926230 -0.933567 -1.869297 11 8 0 -2.277316 -0.981556 0.369840 12 6 0 -2.057893 -2.418486 0.386030 13 1 0 -0.988706 -2.587833 0.547030 14 1 0 -2.656649 -2.751003 1.240510 15 1 0 -2.392002 -2.878521 -0.551069 16 6 0 1.972089 0.384780 0.580163 17 8 0 2.221208 0.294017 1.761189 18 8 0 2.881459 0.018233 -0.388299 19 6 0 4.150663 -0.519243 0.070270 20 1 0 4.022936 -1.594990 0.224213 21 1 0 4.825890 -0.303227 -0.764491 22 1 0 4.473429 -0.027380 0.995317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335284 0.000000 3 C 2.469905 3.165767 0.000000 4 C 1.470425 2.480230 1.337783 0.000000 5 H 1.097499 2.122774 3.223787 2.170331 0.000000 6 H 2.137336 1.093998 4.204280 3.486114 2.498818 7 H 2.764900 3.144607 1.095757 2.147263 3.534114 8 H 2.177839 3.234355 2.133898 1.100283 2.600884 9 C 2.484543 1.484187 3.225371 2.980835 3.485806 10 O 3.422367 2.427061 3.678752 3.817017 4.390269 11 O 3.014816 2.329251 3.570799 3.165542 4.016698 12 C 4.377787 3.692231 4.342008 4.262726 5.420365 13 H 4.554606 4.123990 3.914162 4.089161 5.628875 14 H 4.958651 4.309874 5.138511 4.870662 5.925432 15 H 4.897487 3.994352 4.904652 4.954290 5.939089 16 C 3.828588 4.561445 1.477060 2.450901 4.504049 17 O 4.417266 5.239345 2.434460 2.949369 5.016899 18 O 4.778636 5.362389 2.316302 3.571950 5.459038 19 C 6.142181 6.751701 3.678493 4.838075 6.798362 20 H 6.536145 6.989554 4.108737 5.245460 7.310756 21 H 6.735744 7.326933 4.297132 5.531378 7.336833 22 H 6.350543 7.120521 3.983363 4.952719 6.904969 6 7 8 9 10 6 H 0.000000 7 H 4.079381 0.000000 8 H 4.175321 3.128061 0.000000 9 C 2.167502 3.067219 3.744849 0.000000 10 O 2.888475 3.184894 4.699770 1.207419 0.000000 11 O 3.036859 3.765555 3.567177 1.376254 2.267002 12 C 4.349647 4.460288 4.607375 2.414988 2.703482 13 H 4.955001 4.090531 4.397041 2.885734 3.074765 14 H 4.872651 5.399699 5.009668 3.224877 3.675252 15 H 4.487733 4.785507 5.460831 2.565593 2.395311 16 C 5.629110 2.184742 2.699563 4.421059 4.789027 17 O 6.316432 3.327038 2.720521 5.127532 5.647002 18 O 6.383734 2.409630 4.016585 5.065328 5.119878 19 C 7.794025 3.858756 5.076330 6.369545 6.392355 20 H 8.044319 4.270584 5.465486 6.389299 6.341359 21 H 8.319293 4.257371 5.884100 6.977166 6.870884 22 H 8.179842 4.405034 4.969051 6.881297 7.069852 11 12 13 14 15 11 O 0.000000 12 C 1.453676 0.000000 13 H 2.066891 1.094423 0.000000 14 H 2.008208 1.095085 1.813718 0.000000 15 H 2.111800 1.096091 1.805425 1.815504 0.000000 16 C 4.468619 4.912916 4.195692 5.629779 5.565439 17 O 4.878490 5.249709 4.481383 5.773798 6.057495 18 O 5.309173 5.561869 4.758634 6.402525 6.018893 19 C 6.451542 6.500230 5.560528 7.258767 6.982744 20 H 6.331721 6.138470 5.119229 6.854639 6.587863 21 H 7.225121 7.292770 6.383497 8.124040 7.666528 22 H 6.846476 6.981889 6.049115 7.636507 7.593053 16 17 18 19 20 16 C 0.000000 17 O 1.210422 0.000000 18 O 1.378126 2.265456 0.000000 19 C 2.413179 2.691356 1.452599 0.000000 20 H 2.872658 3.029334 2.068968 1.094187 0.000000 21 H 3.228874 3.676973 2.006407 1.095181 1.814090 22 H 2.568838 2.400490 2.109702 1.096275 1.804147 21 22 21 H 0.000000 22 H 1.815831 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4347967 0.4805926 0.4333012 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 408.2053172450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000121 -0.000106 -0.000041 Rot= 1.000000 -0.000019 0.000004 0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223884943520 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.70D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.73D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.21D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.13D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.31D-05 Max=1.97D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.99D-06 Max=2.57D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.61D-07 Max=4.61D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.46D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.16D-08 Max=2.01D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.35D-09 Max=1.98D-08 NDo= 69 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 0.000033212 -0.000054606 0.000035612 2 6 0.000007289 -0.000015507 0.000028948 3 6 0.000063422 -0.000007762 0.000025546 4 6 0.000037842 -0.000065291 0.000023596 5 1 0.000004850 -0.000004655 0.000004494 6 1 0.000002829 0.000002253 0.000004737 7 1 0.000006278 0.000000125 0.000001912 8 1 0.000002339 -0.000008021 0.000001730 9 6 -0.000069869 -0.000019710 -0.000019303 10 8 -0.000200099 0.000005926 -0.000048462 11 8 -0.000079947 -0.000082781 -0.000050944 12 6 -0.000183409 -0.000087048 -0.000113133 13 1 -0.000062467 -0.000008306 -0.000039608 14 1 0.000018204 0.000002745 -0.000021635 15 1 -0.000025263 0.000020428 0.000038528 16 6 0.000102791 0.000062605 0.000046750 17 8 0.000198636 0.000312641 -0.000024468 18 8 0.000060283 -0.000088167 0.000058713 19 6 0.000101342 0.000006111 0.000053940 20 1 0.000016043 0.000071745 0.000024125 21 1 -0.000032003 -0.000036396 0.000038102 22 1 -0.000002302 -0.000006329 -0.000069179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312641 RMS 0.000071949 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 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 23 Maximum DWI gradient std dev = 0.122689107 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 137 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 24.27411 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490787 1.902283 -0.005242 2 6 0 -2.361215 1.114008 -0.640715 3 6 0 0.748428 0.862654 -0.088665 4 6 0 -0.241802 1.429356 0.609861 5 1 0 -1.674546 2.978751 0.105098 6 1 0 -3.291881 1.487552 -1.078131 7 1 0 0.714788 0.710842 -1.173286 8 1 0 -0.175355 1.573190 1.698739 9 6 0 -2.154062 -0.341672 -0.842347 10 8 0 -1.933184 -0.933530 -1.871316 11 8 0 -2.280373 -0.983964 0.368295 12 6 0 -2.067000 -2.421844 0.380895 13 1 0 -0.996804 -2.596875 0.528482 14 1 0 -2.656906 -2.751874 1.242483 15 1 0 -2.414896 -2.879379 -0.552371 16 6 0 1.976411 0.387995 0.581079 17 8 0 2.228527 0.305066 1.762051 18 8 0 2.883519 0.015146 -0.387126 19 6 0 4.154099 -0.518335 0.072332 20 1 0 4.025640 -1.591447 0.243164 21 1 0 4.824869 -0.315896 -0.769416 22 1 0 4.482757 -0.013240 0.988096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335234 0.000000 3 C 2.470197 3.168252 0.000000 4 C 1.470365 2.480986 1.337777 0.000000 5 H 1.097600 2.122503 3.222766 2.169831 0.000000 6 H 2.137062 1.094079 4.206381 3.486500 2.497896 7 H 2.765577 3.147692 1.095710 2.147309 3.533637 8 H 2.177662 3.234482 2.133787 1.100345 2.600551 9 C 2.485159 1.484106 3.231546 2.983653 3.486086 10 O 3.423418 2.426932 3.687163 3.821026 4.390792 11 O 3.015527 2.329404 3.576653 3.168318 4.017389 12 C 4.379406 3.692221 4.351442 4.267963 5.421855 13 H 4.557555 4.123020 3.923652 4.097217 5.632602 14 H 4.957604 4.310326 5.141310 4.869869 5.924419 15 H 4.900778 3.994724 4.921834 4.963700 5.941218 16 C 3.828616 4.564523 1.477091 2.450659 4.502006 17 O 4.416755 5.243415 2.434491 2.948576 5.012790 18 O 4.779296 5.364609 2.316454 3.572339 5.459047 19 C 6.142487 6.754427 3.678538 4.838014 6.797337 20 H 6.534433 6.992327 4.107655 5.241257 7.307386 21 H 6.737343 7.328096 4.297647 5.533486 7.339065 22 H 6.351312 7.124862 3.983944 4.954352 6.902468 6 7 8 9 10 6 H 0.000000 7 H 4.082368 0.000000 8 H 4.175054 3.128022 0.000000 9 C 2.167091 3.073695 3.746878 0.000000 10 O 2.887358 3.194207 4.703074 1.207419 0.000000 11 O 3.037053 3.770918 3.569344 1.376281 2.266924 12 C 4.348846 4.468505 4.612518 2.414750 2.702857 13 H 4.952891 4.094698 4.408370 2.881729 3.066359 14 H 4.874544 5.403209 5.007240 3.226212 3.677757 15 H 4.485043 4.803138 5.468858 2.567504 2.399581 16 C 5.631776 2.184884 2.698878 4.429375 4.800583 17 O 6.319796 3.327501 2.718602 5.138896 5.661741 18 O 6.386003 2.409447 4.016845 5.070677 5.128687 19 C 7.796779 3.858925 5.075810 6.376577 6.403527 20 H 8.048115 4.274179 5.457287 6.397576 6.357001 21 H 8.320419 4.255593 5.887502 6.979360 6.875096 22 H 8.183316 4.403800 4.971899 6.892442 7.084311 11 12 13 14 15 11 O 0.000000 12 C 1.453680 0.000000 13 H 2.067533 1.094412 0.000000 14 H 2.007857 1.095100 1.813770 0.000000 15 H 2.111473 1.096063 1.805280 1.815579 0.000000 16 C 4.477472 4.927924 4.213339 5.635944 5.589634 17 O 4.892273 5.272113 4.510623 5.786389 6.087579 18 O 5.313630 5.571033 4.766330 6.403775 6.039766 19 C 6.458082 6.513111 5.573168 7.262764 7.008314 20 H 6.336441 6.150510 5.130032 6.855775 6.616052 21 H 7.226698 7.297677 6.385866 8.121496 7.683277 22 H 6.860494 7.004953 6.075525 7.651119 7.626624 16 17 18 19 20 16 C 0.000000 17 O 1.210428 0.000000 18 O 1.378144 2.265398 0.000000 19 C 2.413003 2.690904 1.452610 0.000000 20 H 2.869097 3.022150 2.069504 1.094191 0.000000 21 H 3.230018 3.678982 2.006135 1.095196 1.814143 22 H 2.570685 2.404553 2.109408 1.096249 1.804056 21 22 21 H 0.000000 22 H 1.815900 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4355144 0.4792292 0.4321191 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 408.0547838091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000125 -0.000110 -0.000040 Rot= 1.000000 -0.000017 0.000003 0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223913194912 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.71D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.73D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.24D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.12D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.31D-05 Max=1.97D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.98D-06 Max=2.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.60D-07 Max=4.61D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.46D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.16D-08 Max=2.01D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.35D-09 Max=1.98D-08 NDo= 69 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 0.000030184 -0.000051169 0.000033988 2 6 0.000006568 -0.000015169 0.000027812 3 6 0.000059213 -0.000004566 0.000024172 4 6 0.000035357 -0.000060773 0.000022184 5 1 0.000004399 -0.000004400 0.000004300 6 1 0.000002646 0.000001958 0.000004559 7 1 0.000005896 0.000000517 0.000001810 8 1 0.000002137 -0.000007633 0.000001512 9 6 -0.000064169 -0.000018572 -0.000017183 10 8 -0.000181746 0.000006630 -0.000044242 11 8 -0.000075042 -0.000079900 -0.000048448 12 6 -0.000169936 -0.000084249 -0.000106885 13 1 -0.000064825 -0.000006522 -0.000038311 14 1 0.000020475 0.000003116 -0.000024022 15 1 -0.000021637 0.000021581 0.000041716 16 6 0.000096672 0.000059556 0.000044146 17 8 0.000184372 0.000293034 -0.000028191 18 8 0.000055588 -0.000083049 0.000057393 19 6 0.000096953 0.000000908 0.000052058 20 1 0.000016178 0.000076329 0.000021242 21 1 -0.000034829 -0.000036738 0.000042939 22 1 -0.000004453 -0.000010891 -0.000072550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293034 RMS 0.000067829 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 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 23 Maximum DWI gradient std dev = 0.139462860 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 138 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 24.45129 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.489197 1.899775 -0.003433 2 6 0 -2.360947 1.113311 -0.639234 3 6 0 0.751370 0.862458 -0.087827 4 6 0 -0.240170 1.426376 0.611081 5 1 0 -1.671935 2.976436 0.107706 6 1 0 -3.291208 1.489088 -1.075798 7 1 0 0.718242 0.711250 -1.172503 8 1 0 -0.174174 1.568670 1.700250 9 6 0 -2.157301 -0.342475 -0.843069 10 8 0 -1.939913 -0.933450 -1.873288 11 8 0 -2.283448 -0.986412 0.366748 12 6 0 -2.076043 -2.425196 0.375737 13 1 0 -1.004962 -2.605856 0.509387 14 1 0 -2.656574 -2.752815 1.244603 15 1 0 -2.438081 -2.880178 -0.553353 16 6 0 1.980699 0.391260 0.581956 17 8 0 2.235795 0.316124 1.762815 18 8 0 2.885526 0.012042 -0.385938 19 6 0 4.157415 -0.517574 0.074404 20 1 0 4.028080 -1.587663 0.262679 21 1 0 4.823564 -0.329429 -0.774322 22 1 0 4.492223 0.000996 0.980324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335184 0.000000 3 C 2.470484 3.170725 0.000000 4 C 1.470307 2.481732 1.337770 0.000000 5 H 1.097699 2.122237 3.221730 2.169337 0.000000 6 H 2.136791 1.094158 4.208467 3.486879 2.496985 7 H 2.766243 3.150783 1.095665 2.147354 3.533121 8 H 2.177487 3.234581 2.133680 1.100406 2.600248 9 C 2.485767 1.484026 3.237688 2.986432 3.486362 10 O 3.424422 2.426806 3.695424 3.824917 4.391282 11 O 3.016280 2.329559 3.582608 3.171156 4.018111 12 C 4.381042 3.692204 4.360943 4.273221 5.423354 13 H 4.560502 4.121921 3.933264 4.105379 5.636327 14 H 4.956507 4.310821 5.143895 4.868880 5.923375 15 H 4.904155 3.995157 4.939295 4.973240 5.943391 16 C 3.828639 4.567555 1.477121 2.450423 4.499976 17 O 4.416236 5.247417 2.434517 2.947805 5.008692 18 O 4.779962 5.366790 2.316613 3.572724 5.459099 19 C 6.142789 6.757078 3.678579 4.837945 6.796361 20 H 6.532486 6.994882 4.106430 5.236771 7.303778 21 H 6.739033 7.329185 4.298213 5.535666 7.341541 22 H 6.352206 7.129247 3.984601 4.956167 6.900112 6 7 8 9 10 6 H 0.000000 7 H 4.085349 0.000000 8 H 4.174767 3.127984 0.000000 9 C 2.166686 3.080197 3.748832 0.000000 10 O 2.886291 3.203424 4.706231 1.207419 0.000000 11 O 3.037206 3.776439 3.571514 1.376309 2.266844 12 C 4.348010 4.476870 4.617619 2.414502 2.702212 13 H 4.950585 4.098949 4.419845 2.877485 3.057485 14 H 4.876552 5.406620 5.004514 3.227598 3.680345 15 H 4.482327 4.821211 5.476883 2.569574 2.404194 16 C 5.634393 2.185021 2.698214 4.437580 4.811889 17 O 6.323079 3.327940 2.716751 5.150115 5.676197 18 O 6.388241 2.409294 4.017092 5.075900 5.137220 19 C 7.799464 3.859106 5.075278 6.383421 6.414348 20 H 8.051701 4.277824 5.448668 6.405631 6.372385 21 H 8.321504 4.253849 5.890982 6.981216 6.878749 22 H 8.186810 4.402506 4.975054 6.903544 7.098497 11 12 13 14 15 11 O 0.000000 12 C 1.453683 0.000000 13 H 2.068205 1.094401 0.000000 14 H 2.007494 1.095116 1.813825 0.000000 15 H 2.111124 1.096033 1.805131 1.815656 0.000000 16 C 4.486340 4.942884 4.231092 5.641685 5.613987 17 O 4.906033 5.294409 4.539995 5.798466 6.117687 18 O 5.318058 5.580093 4.773981 6.404527 6.060838 19 C 6.464518 6.525781 5.585720 7.266093 7.033956 20 H 6.340955 6.162350 5.140923 6.856117 6.644376 21 H 7.227952 7.302017 6.387625 8.117963 7.699782 22 H 6.874676 7.028090 6.102172 7.665417 7.660447 16 17 18 19 20 16 C 0.000000 17 O 1.210433 0.000000 18 O 1.378163 2.265338 0.000000 19 C 2.412815 2.690429 1.452621 0.000000 20 H 2.865281 3.014481 2.070070 1.094197 0.000000 21 H 3.231217 3.681080 2.005851 1.095212 1.814200 22 H 2.572694 2.408956 2.109092 1.096221 1.803962 21 22 21 H 0.000000 22 H 1.815970 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4362193 0.4778936 0.4309524 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 407.9063179484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000128 -0.000114 -0.000040 Rot= 1.000000 -0.000016 0.000002 0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223939627706 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.71D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.26D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.12D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.31D-05 Max=1.97D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.98D-06 Max=2.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.60D-07 Max=4.61D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.46D-07 Max=1.33D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=2.15D-08 Max=2.00D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.34D-09 Max=1.97D-08 NDo= 69 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 0.000027253 -0.000047684 0.000032336 2 6 0.000005867 -0.000014740 0.000026648 3 6 0.000054901 -0.000001883 0.000022845 4 6 0.000032936 -0.000056209 0.000020739 5 1 0.000003960 -0.000004138 0.000004103 6 1 0.000002463 0.000001679 0.000004380 7 1 0.000005490 0.000000820 0.000001720 8 1 0.000001960 -0.000007197 0.000001296 9 6 -0.000058594 -0.000017390 -0.000015106 10 8 -0.000163919 0.000007265 -0.000040206 11 8 -0.000070037 -0.000076907 -0.000045964 12 6 -0.000156581 -0.000081579 -0.000100662 13 1 -0.000067336 -0.000004698 -0.000036841 14 1 0.000022670 0.000003515 -0.000026632 15 1 -0.000017815 0.000022731 0.000044924 16 6 0.000090597 0.000056313 0.000041651 17 8 0.000170372 0.000273581 -0.000031622 18 8 0.000050912 -0.000078145 0.000056059 19 6 0.000093014 -0.000003961 0.000050195 20 1 0.000016475 0.000081271 0.000018033 21 1 -0.000037809 -0.000036863 0.000048176 22 1 -0.000006779 -0.000015783 -0.000076072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273581 RMS 0.000063908 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 25 Maximum DWI gradient std dev = 0.158878856 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 139 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 24.62848 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001441 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 -1.661972 1.976019 0.182994 2 6 0 -1.479110 1.057458 -0.898379 3 6 0 0.413132 1.290888 -0.051928 4 6 0 -0.488325 1.857112 0.902951 5 1 0 -2.487181 2.653845 0.306746 6 1 0 -1.748498 1.355564 -1.918033 7 1 0 0.690849 1.822084 -0.970336 8 1 0 -0.288722 2.035411 1.945863 9 6 0 -1.387660 -0.414218 -0.744152 10 8 0 -0.949887 -1.206690 -1.548640 11 8 0 -1.933156 -0.805694 0.455368 12 6 0 -1.767818 -2.204926 0.818836 13 1 0 -0.770263 -2.314758 1.261200 14 1 0 -2.561128 -2.359091 1.556842 15 1 0 -1.887842 -2.852346 -0.056397 16 6 0 1.411520 0.278186 0.386080 17 8 0 1.406847 -0.452458 1.349331 18 8 0 2.442706 0.273055 -0.528175 19 6 0 3.491445 -0.714070 -0.334125 20 1 0 3.117112 -1.684493 -0.675994 21 1 0 4.297545 -0.339419 -0.973435 22 1 0 3.787513 -0.757649 0.719334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430580 0.000000 3 C 2.197873 2.086036 0.000000 4 C 1.382000 2.205877 1.430045 0.000000 5 H 1.075050 2.239862 3.224610 2.232861 0.000000 6 H 2.192434 1.095961 2.856426 3.130102 2.679707 7 H 2.624811 2.301859 1.096708 2.213794 3.524576 8 H 2.235408 3.234676 2.244567 1.076706 2.811118 9 C 2.578387 1.482559 2.574764 2.946302 3.424375 10 O 3.692595 2.414391 3.214944 3.950978 4.550765 11 O 2.808140 2.347365 3.187173 3.062418 3.506771 12 C 4.230342 3.698016 4.211352 4.259616 4.938357 13 H 4.513140 4.066705 4.015646 4.196705 5.342827 14 H 4.635635 4.344154 4.975611 4.743464 5.166985 15 H 4.839570 4.020270 4.739293 5.005796 5.550606 16 C 3.517134 3.257736 1.488018 2.523802 4.566171 17 O 4.083563 3.957372 2.447499 3.020769 5.089160 18 O 4.500470 4.016589 2.319907 3.626059 5.537963 19 C 5.836240 5.306893 3.684495 4.896929 6.891845 20 H 6.080859 5.356586 4.068644 5.294829 7.155072 21 H 6.497263 5.943622 4.312279 5.590182 7.525357 22 H 6.120253 5.800770 4.022164 5.015326 7.154041 6 7 8 9 10 6 H 0.000000 7 H 2.658229 0.000000 8 H 4.186028 3.083712 0.000000 9 C 2.154142 3.061438 3.800595 0.000000 10 O 2.709128 3.492839 4.812474 1.211139 0.000000 11 O 3.215302 3.977844 3.605220 1.374652 2.267965 12 C 4.490869 5.046086 4.630158 2.407091 2.696373 13 H 4.953355 4.922201 4.429967 2.831019 3.025769 14 H 5.151095 5.868918 4.962540 3.233285 3.683496 15 H 4.603435 5.416201 5.518732 2.582181 2.411376 16 C 4.056525 2.177809 2.900273 3.097137 3.394738 17 O 4.888845 3.326717 3.069249 3.491905 3.810682 18 O 4.546396 2.379916 4.085029 3.897524 3.839359 19 C 5.852277 3.831473 5.200736 4.905476 4.630674 20 H 5.870158 4.274281 5.684322 4.680941 4.186918 21 H 6.349792 4.204803 5.932619 5.690318 5.349632 22 H 6.486046 4.370279 5.091292 5.389077 5.271461 11 12 13 14 15 11 O 0.000000 12 C 1.455093 0.000000 13 H 2.068564 1.096752 0.000000 14 H 2.005152 1.094423 1.815645 0.000000 15 H 2.110153 1.095259 1.809433 1.816358 0.000000 16 C 3.516597 4.057255 3.499911 4.909974 4.569663 17 O 3.475566 3.664842 2.866311 4.407169 4.311672 18 O 4.612941 5.067873 4.496867 6.026097 5.361377 19 C 5.482516 5.586753 4.823839 6.550991 5.795350 20 H 5.249521 5.134969 4.388809 6.138652 5.176615 21 H 6.409409 6.594011 5.880327 7.584377 6.739049 22 H 5.726957 5.741621 4.846807 6.600855 6.099113 16 17 18 19 20 16 C 0.000000 17 O 1.209014 0.000000 18 O 1.378127 2.263714 0.000000 19 C 2.414406 2.692214 1.453246 0.000000 20 H 2.808764 2.923159 2.075733 1.094861 0.000000 21 H 3.249440 3.710008 2.003449 1.094933 1.814144 22 H 2.613304 2.481453 2.104076 1.095140 1.804278 21 22 21 H 0.000000 22 H 1.816733 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2832108 0.7352227 0.6113054 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.8870589333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.007248 0.009745 -0.000722 Rot= 0.999943 0.009386 -0.005013 -0.001164 Ang= 1.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150869248093 A.U. after 17 cycles NFock= 16 Conv=0.67D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.31D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=2.49D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.43D-04 Max=6.16D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.46D-04 Max=2.35D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.58D-05 Max=4.53D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.18D-06 Max=7.58D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.44D-06 Max=1.49D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 59 RMS=2.90D-07 Max=5.11D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 31 RMS=6.48D-08 Max=8.29D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=1.06D-08 Max=9.44D-08 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.59D-09 Max=1.41D-08 NDo= 69 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 -0.000375881 0.000082504 0.002534247 2 6 0.007009236 -0.000282331 0.000726388 3 6 -0.003179198 -0.001218848 -0.003571527 4 6 -0.001260950 0.002058550 0.000662287 5 1 -0.000319705 -0.000543863 0.000288603 6 1 0.001065438 0.000155537 0.000053559 7 1 0.000436324 0.000473012 0.000508505 8 1 0.000237825 0.000509755 -0.000160694 9 6 -0.000575264 -0.000625334 0.000134098 10 8 -0.000231872 -0.000347301 -0.000047718 11 8 -0.000230719 -0.000200359 0.000079578 12 6 -0.000069088 -0.000130000 0.000077857 13 1 -0.000003556 -0.000000172 0.000005822 14 1 -0.000002492 -0.000014081 0.000010612 15 1 -0.000003776 -0.000014698 0.000008230 16 6 -0.001567547 -0.000789922 -0.001118953 17 8 -0.000307995 0.000508749 -0.000313913 18 8 -0.000446159 0.000159495 -0.000010471 19 6 -0.000139674 0.000165533 0.000111610 20 1 -0.000005271 0.000013164 0.000005422 21 1 -0.000016667 0.000022212 0.000007818 22 1 -0.000013009 0.000018398 0.000008639 ------------------------------------------------------------------- Cartesian Forces: Max 0.007009236 RMS 0.001204137 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000211 at pt 1 Maximum DWI gradient std dev = 0.021069260 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17722 NET REACTION COORDINATE UP TO THIS POINT = 0.17722 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.662503 1.976175 0.189393 2 6 0 -1.462049 1.056653 -0.896576 3 6 0 0.405392 1.287695 -0.060241 4 6 0 -0.491682 1.862150 0.904355 5 1 0 -2.498029 2.639606 0.315120 6 1 0 -1.718002 1.360541 -1.918183 7 1 0 0.704489 1.838654 -0.960547 8 1 0 -0.281565 2.050274 1.942768 9 6 0 -1.389045 -0.415778 -0.743769 10 8 0 -0.950309 -1.207351 -1.548763 11 8 0 -1.933581 -0.806068 0.455501 12 6 0 -1.767992 -2.205232 0.819020 13 1 0 -0.770382 -2.314744 1.261354 14 1 0 -2.561191 -2.359496 1.557142 15 1 0 -1.887953 -2.852769 -0.056151 16 6 0 1.407690 0.276271 0.383365 17 8 0 1.406274 -0.451526 1.348755 18 8 0 2.441887 0.273350 -0.528195 19 6 0 3.491101 -0.713665 -0.333853 20 1 0 3.116945 -1.684112 -0.675840 21 1 0 4.297059 -0.338771 -0.973213 22 1 0 3.787127 -0.757110 0.719587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437022 0.000000 3 C 2.193744 2.059168 0.000000 4 C 1.376588 2.198589 1.437075 0.000000 5 H 1.074268 2.246598 3.224657 2.230933 0.000000 6 H 2.196352 1.096148 2.822420 3.118044 2.689255 7 H 2.635133 2.304236 1.097072 2.215680 3.539064 8 H 2.233116 3.231517 2.250663 1.076031 2.812342 9 C 2.582055 1.482138 2.566911 2.951361 3.418546 10 O 3.696383 2.411004 3.206069 3.956004 4.546270 11 O 2.808055 2.349508 3.181293 3.065931 3.494420 12 C 4.229861 3.698211 4.206808 4.263783 4.925375 13 H 4.511869 4.062189 4.013306 4.201377 5.331576 14 H 4.634266 4.347289 4.971775 4.746714 5.151468 15 H 4.840435 4.021354 4.733168 5.010250 5.538611 16 C 3.514738 3.237691 1.491431 2.528647 4.565594 17 O 4.081083 3.942511 2.451922 3.025364 5.085969 18 O 4.501174 3.998748 2.322755 3.630746 5.541942 19 C 5.836836 5.290026 3.688076 4.902096 6.894583 20 H 6.081896 5.341133 4.069781 5.300489 7.155730 21 H 6.498231 5.926247 4.315551 5.594761 7.530189 22 H 6.119674 5.784078 4.028087 5.020245 7.155729 6 7 8 9 10 6 H 0.000000 7 H 2.648419 0.000000 8 H 4.176845 3.073488 0.000000 9 C 2.154710 3.084209 3.811221 0.000000 10 O 2.705531 3.516036 4.821839 1.211236 0.000000 11 O 3.221032 3.994892 3.619366 1.373715 2.268243 12 C 4.495500 5.062908 4.645601 2.405838 2.696436 13 H 4.951278 4.935869 4.444845 2.830076 3.025797 14 H 5.160187 5.884547 4.979104 3.232051 3.683615 15 H 4.609558 5.435820 5.533172 2.580823 2.411320 16 C 4.030225 2.177529 2.903861 3.093717 3.390341 17 O 4.870069 3.327206 3.075818 3.491954 3.810560 18 O 4.518709 2.378162 4.084154 3.898386 3.839405 19 C 5.826422 3.830442 5.201478 4.906383 4.630967 20 H 5.847225 4.279122 5.687936 4.681585 4.187106 21 H 6.321518 4.200940 5.930790 5.691252 5.349819 22 H 6.461325 4.366176 5.092330 5.389867 5.271758 11 12 13 14 15 11 O 0.000000 12 C 1.455069 0.000000 13 H 2.068462 1.096758 0.000000 14 H 2.005155 1.094434 1.815624 0.000000 15 H 2.110179 1.095271 1.809490 1.816392 0.000000 16 C 3.512941 4.053715 3.496887 4.906835 4.565667 17 O 3.475375 3.664979 2.866540 4.407330 4.311804 18 O 4.612757 5.067686 4.496598 6.025886 5.361246 19 C 5.482590 5.586766 4.823731 6.550944 5.795438 20 H 5.249639 5.135055 4.388819 6.138696 5.176754 21 H 6.409405 6.593984 5.880197 7.584301 6.739107 22 H 5.727009 5.741628 4.846712 6.600778 6.099187 16 17 18 19 20 16 C 0.000000 17 O 1.208994 0.000000 18 O 1.378592 2.262936 0.000000 19 C 2.415570 2.691912 1.453553 0.000000 20 H 2.808304 2.923123 2.075851 1.094859 0.000000 21 H 3.250697 3.709567 2.003595 1.094940 1.814123 22 H 2.615844 2.481470 2.104395 1.095105 1.804354 21 22 21 H 0.000000 22 H 1.816758 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2826203 0.7361501 0.6117549 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.9452616130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000408 0.000240 0.000170 Rot= 1.000000 -0.000038 0.000032 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151715144560 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.29D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=2.60D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.36D-04 Max=6.43D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.42D-04 Max=2.27D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.56D-05 Max=4.97D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.41D-06 Max=9.14D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.46D-06 Max=1.57D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 60 RMS=2.86D-07 Max=4.85D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 31 RMS=6.16D-08 Max=7.83D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=9.95D-09 Max=9.60D-08 NDo= 69 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 -0.000640464 0.000086769 0.004960515 2 6 0.013874758 -0.000572032 0.001577424 3 6 -0.006291575 -0.002418634 -0.006801505 4 6 -0.002458713 0.004040513 0.001226878 5 1 -0.000678239 -0.001009993 0.000552526 6 1 0.002072631 0.000314919 0.000058888 7 1 0.000874087 0.000998450 0.000836855 8 1 0.000476349 0.000998964 -0.000259268 9 6 -0.001119510 -0.001260404 0.000253448 10 8 -0.000471060 -0.000720327 -0.000121171 11 8 -0.000463073 -0.000397032 0.000141722 12 6 -0.000146172 -0.000252638 0.000150645 13 1 -0.000007523 0.000001354 0.000010774 14 1 -0.000004678 -0.000028063 0.000020591 15 1 -0.000007414 -0.000029475 0.000016849 16 6 -0.003120176 -0.001538053 -0.002225765 17 8 -0.000634348 0.001022226 -0.000640497 18 8 -0.000897192 0.000322890 -0.000025023 19 6 -0.000285914 0.000332214 0.000222937 20 1 -0.000010941 0.000026332 0.000010745 21 1 -0.000034021 0.000044636 0.000015340 22 1 -0.000026813 0.000037384 0.000017094 ------------------------------------------------------------------- Cartesian Forces: Max 0.013874758 RMS 0.002368006 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001055 at pt 18 Maximum DWI gradient std dev = 0.012503676 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17716 NET REACTION COORDINATE UP TO THIS POINT = 0.35438 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.663182 1.976235 0.195567 2 6 0 -1.444783 1.055890 -0.894528 3 6 0 0.397564 1.284634 -0.068493 4 6 0 -0.494780 1.867164 0.905819 5 1 0 -2.508626 2.625328 0.323174 6 1 0 -1.687674 1.365319 -1.917874 7 1 0 0.717878 1.854469 -0.950256 8 1 0 -0.274434 2.065011 1.939581 9 6 0 -1.390428 -0.417350 -0.743454 10 8 0 -0.950755 -1.208040 -1.548889 11 8 0 -1.934013 -0.806435 0.455619 12 6 0 -1.768179 -2.205542 0.819205 13 1 0 -0.770506 -2.314711 1.261506 14 1 0 -2.561260 -2.359910 1.557445 15 1 0 -1.888066 -2.853207 -0.055895 16 6 0 1.403812 0.274364 0.380603 17 8 0 1.405666 -0.450562 1.348142 18 8 0 2.441038 0.273656 -0.528223 19 6 0 3.490737 -0.713248 -0.333574 20 1 0 3.116779 -1.683724 -0.675681 21 1 0 4.296544 -0.338098 -0.972986 22 1 0 3.786721 -0.756548 0.719846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443274 0.000000 3 C 2.189684 2.031971 0.000000 4 C 1.371684 2.191329 1.443919 0.000000 5 H 1.073490 2.253375 3.224408 2.229319 0.000000 6 H 2.200103 1.096348 2.788358 3.106137 2.698868 7 H 2.645219 2.306065 1.097642 2.217141 3.553333 8 H 2.231163 3.228036 2.256752 1.075342 2.813955 9 C 2.585616 1.481963 2.559149 2.956568 3.412617 10 O 3.700038 2.407827 3.197337 3.961108 4.541618 11 O 2.807887 2.351701 3.175455 3.069560 3.482057 12 C 4.229328 3.698433 4.202355 4.268018 4.912394 13 H 4.510578 4.057596 4.011056 4.206021 5.320293 14 H 4.632863 4.350447 4.968000 4.750064 5.136030 15 H 4.841211 4.022542 4.727155 5.014782 5.526585 16 C 3.512414 3.217334 1.494947 2.533281 4.564811 17 O 4.078677 3.927344 2.456426 3.029719 5.082651 18 O 4.501919 3.980663 2.325772 3.635213 5.545667 19 C 5.837482 5.272939 3.691818 4.907032 6.897084 20 H 6.082960 5.325526 4.071112 5.305968 7.156174 21 H 6.499230 5.908654 4.318959 5.599096 7.534737 22 H 6.119184 5.767129 4.034140 5.024908 7.157222 6 7 8 9 10 6 H 0.000000 7 H 2.638604 0.000000 8 H 4.167347 3.062706 0.000000 9 C 2.155349 3.106265 3.821811 0.000000 10 O 2.702106 3.538595 4.831117 1.211291 0.000000 11 O 3.226557 4.011162 3.633393 1.372825 2.268510 12 C 4.499904 5.078894 4.660916 2.404627 2.696491 13 H 4.948968 4.948660 4.459578 2.829160 3.025811 14 H 5.168978 5.899347 4.995551 3.230870 3.683727 15 H 4.615527 5.454634 5.547486 2.579492 2.411257 16 C 4.003806 2.176791 2.907463 3.090267 3.385918 17 O 4.851086 3.326988 3.082312 3.491994 3.810417 18 O 4.491005 2.376208 4.083234 3.899224 3.839458 19 C 5.800551 3.829128 5.202160 4.907274 4.631270 20 H 5.824300 4.283564 5.691479 4.682223 4.187314 21 H 6.293275 4.196989 5.928897 5.692154 5.350010 22 H 6.436528 4.361702 5.093322 5.390657 5.272066 11 12 13 14 15 11 O 0.000000 12 C 1.455059 0.000000 13 H 2.068357 1.096768 0.000000 14 H 2.005179 1.094442 1.815605 0.000000 15 H 2.110222 1.095282 1.809548 1.816424 0.000000 16 C 3.509249 4.050165 3.493846 4.903688 4.561655 17 O 3.475155 3.665109 2.866755 4.407485 4.311925 18 O 4.612550 5.067494 4.496308 6.025667 5.361111 19 C 5.482648 5.586774 4.823604 6.550887 5.795520 20 H 5.249760 5.135153 4.388829 6.138746 5.176900 21 H 6.409376 6.593949 5.880047 7.584213 6.739157 22 H 5.727050 5.741635 4.846606 6.600697 6.099259 16 17 18 19 20 16 C 0.000000 17 O 1.208988 0.000000 18 O 1.379059 2.262129 0.000000 19 C 2.416751 2.691596 1.453869 0.000000 20 H 2.807864 2.923089 2.075982 1.094854 0.000000 21 H 3.251955 3.709104 2.003736 1.094948 1.814096 22 H 2.618420 2.481492 2.104722 1.095068 1.804432 21 22 21 H 0.000000 22 H 1.816783 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2820607 0.7370867 0.6122046 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.0065644152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000406 0.000229 0.000176 Rot= 1.000000 -0.000037 0.000032 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.153087613967 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9961 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.27D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=2.54D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.28D-04 Max=6.45D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.37D-04 Max=2.14D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.48D-05 Max=5.40D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.43D-06 Max=9.82D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.44D-06 Max=1.55D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 60 RMS=2.78D-07 Max=4.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 31 RMS=5.70D-08 Max=6.88D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=9.18D-09 Max=8.64D-08 NDo= 69 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 -0.001022957 -0.000005238 0.006970250 2 6 0.020352188 -0.000812032 0.002584638 3 6 -0.009201321 -0.003391196 -0.009675941 4 6 -0.003309938 0.005834615 0.001806870 5 1 -0.000986564 -0.001438269 0.000766270 6 1 0.002974531 0.000443837 0.000100229 7 1 0.001249932 0.001417563 0.001158880 8 1 0.000692717 0.001433834 -0.000354505 9 6 -0.001602543 -0.001838368 0.000299207 10 8 -0.000723674 -0.001100371 -0.000194200 11 8 -0.000685812 -0.000564796 0.000175546 12 6 -0.000228229 -0.000369373 0.000215990 13 1 -0.000011807 0.000004330 0.000014904 14 1 -0.000007165 -0.000041316 0.000030042 15 1 -0.000011397 -0.000044474 0.000025491 16 6 -0.004585630 -0.002211684 -0.003280199 17 8 -0.000984189 0.001535058 -0.000992186 18 8 -0.001355475 0.000487158 -0.000048961 19 6 -0.000442509 0.000497338 0.000333014 20 1 -0.000016101 0.000038914 0.000016174 21 1 -0.000052615 0.000067664 0.000022907 22 1 -0.000041441 0.000056806 0.000025579 ------------------------------------------------------------------- Cartesian Forces: Max 0.020352188 RMS 0.003442162 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001526 at pt 27 Maximum DWI gradient std dev = 0.007154511 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 0.53155 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.664018 1.976169 0.201493 2 6 0 -1.427268 1.055172 -0.892197 3 6 0 0.389656 1.281730 -0.076637 4 6 0 -0.497578 1.872156 0.907344 5 1 0 -2.518976 2.611026 0.330835 6 1 0 -1.657563 1.369873 -1.917079 7 1 0 0.730848 1.869383 -0.939628 8 1 0 -0.267316 2.079579 1.936332 9 6 0 -1.391781 -0.418928 -0.743212 10 8 0 -0.951235 -1.208768 -1.549023 11 8 0 -1.934458 -0.806794 0.455719 12 6 0 -1.768383 -2.205858 0.819388 13 1 0 -0.770637 -2.314654 1.261653 14 1 0 -2.561335 -2.360335 1.557752 15 1 0 -1.888187 -2.853668 -0.055628 16 6 0 1.399865 0.272473 0.377781 17 8 0 1.405009 -0.449557 1.347480 18 8 0 2.440146 0.273975 -0.528260 19 6 0 3.490344 -0.712814 -0.333283 20 1 0 3.116611 -1.683324 -0.675513 21 1 0 4.295990 -0.337388 -0.972749 22 1 0 3.786282 -0.755952 0.720115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449291 0.000000 3 C 2.185676 2.004415 0.000000 4 C 1.367343 2.184064 1.450520 0.000000 5 H 1.072718 2.260158 3.223848 2.228079 0.000000 6 H 2.203629 1.096565 2.754287 3.094385 2.708433 7 H 2.654985 2.307087 1.098409 2.218185 3.567277 8 H 2.229604 3.224202 2.262790 1.074644 2.816030 9 C 2.589029 1.482035 2.551486 2.961926 3.406577 10 O 3.703537 2.404881 3.188807 3.966313 4.536794 11 O 2.807605 2.353941 3.169675 3.073330 3.469689 12 C 4.228716 3.698676 4.198007 4.272339 4.899433 13 H 4.509238 4.052896 4.008900 4.210639 5.308995 14 H 4.631402 4.353625 4.964294 4.753536 5.120698 15 H 4.841868 4.023845 4.721284 5.019414 5.514537 16 C 3.510134 3.196584 1.498539 2.537660 4.563808 17 O 4.076317 3.911798 2.460977 3.033795 5.079212 18 O 4.502684 3.962274 2.328958 3.639419 5.549120 19 C 5.838155 5.255575 3.695719 4.911695 6.899339 20 H 6.084032 5.309723 4.072651 5.311238 7.156397 21 H 6.500237 5.890789 4.322500 5.603136 7.538980 22 H 6.118760 5.749855 4.040301 5.029261 7.158516 6 7 8 9 10 6 H 0.000000 7 H 2.628578 0.000000 8 H 4.157553 3.051502 0.000000 9 C 2.156018 3.127379 3.832352 0.000000 10 O 2.698843 3.560305 4.840317 1.211305 0.000000 11 O 3.231828 4.026508 3.647290 1.371996 2.268766 12 C 4.504041 5.093906 4.676081 2.403470 2.696533 13 H 4.946384 4.960470 4.474127 2.828265 3.025806 14 H 5.177423 5.913196 5.011854 3.229761 3.683827 15 H 4.621307 5.472477 5.561659 2.578206 2.411183 16 C 3.977252 2.175608 2.911049 3.086738 3.381467 17 O 4.831875 3.326085 3.088681 3.491987 3.810252 18 O 4.463298 2.374079 4.082251 3.899999 3.839524 19 C 5.774680 3.827560 5.202751 4.908111 4.631588 20 H 5.801400 4.287581 5.694922 4.682829 4.187552 21 H 6.265085 4.192991 5.926908 5.692985 5.350211 22 H 6.411659 4.356927 5.094220 5.391406 5.272390 11 12 13 14 15 11 O 0.000000 12 C 1.455067 0.000000 13 H 2.068249 1.096782 0.000000 14 H 2.005229 1.094449 1.815588 0.000000 15 H 2.110287 1.095292 1.809609 1.816453 0.000000 16 C 3.505510 4.046596 3.490779 4.900523 4.557619 17 O 3.474895 3.665227 2.866948 4.407627 4.312030 18 O 4.612313 5.067291 4.495990 6.025434 5.360970 19 C 5.482684 5.586773 4.823450 6.550814 5.795597 20 H 5.249885 5.135264 4.388837 6.138802 5.177062 21 H 6.409317 6.593903 5.879868 7.584106 6.739200 22 H 5.727072 5.741636 4.846476 6.600601 6.099327 16 17 18 19 20 16 C 0.000000 17 O 1.208996 0.000000 18 O 1.379528 2.261285 0.000000 19 C 2.417954 2.691262 1.454195 0.000000 20 H 2.807452 2.923057 2.076129 1.094846 0.000000 21 H 3.253214 3.708614 2.003869 1.094955 1.814064 22 H 2.621037 2.481517 2.105059 1.095029 1.804510 21 22 21 H 0.000000 22 H 1.816807 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2815395 0.7380393 0.6126590 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.0720612253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000401 0.000216 0.000180 Rot= 1.000000 -0.000036 0.000032 0.000006 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.154929249456 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9961 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.25D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.09D-03 Max=2.41D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=6.32D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.31D-04 Max=2.00D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.36D-05 Max=5.45D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.29D-06 Max=9.84D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.38D-06 Max=1.47D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 60 RMS=2.67D-07 Max=3.88D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 32 RMS=5.16D-08 Max=5.77D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=8.51D-09 Max=7.70D-08 NDo= 69 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 -0.001468157 -0.000216878 0.008512749 2 6 0.026203757 -0.000980859 0.003702778 3 6 -0.011775733 -0.004095812 -0.012044832 4 6 -0.003796150 0.007380514 0.002350909 5 1 -0.001238225 -0.001813496 0.000922241 6 1 0.003740234 0.000540141 0.000167740 7 1 0.001538926 0.001714475 0.001448296 8 1 0.000880664 0.001798238 -0.000440159 9 6 -0.001962941 -0.002333281 0.000285778 10 8 -0.000995816 -0.001489251 -0.000271538 11 8 -0.000899857 -0.000701624 0.000181020 12 6 -0.000316382 -0.000477542 0.000272339 13 1 -0.000016330 0.000008663 0.000018025 14 1 -0.000009962 -0.000053738 0.000038691 15 1 -0.000015690 -0.000059242 0.000033957 16 6 -0.005930563 -0.002782664 -0.004254625 17 8 -0.001358711 0.002034847 -0.001363711 18 8 -0.001817080 0.000647503 -0.000085508 19 6 -0.000611459 0.000661249 0.000439581 20 1 -0.000020792 0.000050831 0.000021792 21 1 -0.000072186 0.000091047 0.000030483 22 1 -0.000057547 0.000076880 0.000033993 ------------------------------------------------------------------- Cartesian Forces: Max 0.026203757 RMS 0.004387540 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001784 at pt 28 Maximum DWI gradient std dev = 0.004991902 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 0.70873 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.664999 1.975946 0.207166 2 6 0 -1.409481 1.054504 -0.889568 3 6 0 0.381685 1.278997 -0.084632 4 6 0 -0.500062 1.877132 0.908922 5 1 0 -2.529085 2.596685 0.338062 6 1 0 -1.627710 1.374192 -1.915802 7 1 0 0.743277 1.883313 -0.928807 8 1 0 -0.260203 2.093956 1.933038 9 6 0 -1.393071 -0.420502 -0.743038 10 8 0 -0.951761 -1.209548 -1.549170 11 8 0 -1.934920 -0.807145 0.455796 12 6 0 -1.768606 -2.206182 0.819570 13 1 0 -0.770779 -2.314572 1.261793 14 1 0 -2.561420 -2.360772 1.558065 15 1 0 -1.888320 -2.854153 -0.055348 16 6 0 1.395833 0.270601 0.374888 17 8 0 1.404290 -0.448504 1.346761 18 8 0 2.439199 0.274311 -0.528311 19 6 0 3.489911 -0.712356 -0.332981 20 1 0 3.116440 -1.682911 -0.675332 21 1 0 4.295387 -0.336631 -0.972499 22 1 0 3.785797 -0.755312 0.720397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455050 0.000000 3 C 2.181697 1.976512 0.000000 4 C 1.363563 2.176770 1.456843 0.000000 5 H 1.071958 2.266917 3.222973 2.227234 0.000000 6 H 2.206919 1.096805 2.720279 3.082792 2.717880 7 H 2.664359 2.307126 1.099353 2.218823 3.580811 8 H 2.228456 3.220001 2.268737 1.073945 2.818601 9 C 2.592257 1.482357 2.543926 2.967416 3.400401 10 O 3.706858 2.402189 3.180536 3.971630 4.531778 11 O 2.807182 2.356231 3.163971 3.077253 3.457304 12 C 4.227999 3.698945 4.193782 4.276756 4.886483 13 H 4.507817 4.048082 4.006841 4.215233 5.297676 14 H 4.629862 4.356831 4.960669 4.757143 5.105471 15 H 4.842380 4.025271 4.715582 5.024155 5.502453 16 C 3.507852 3.175397 1.502171 2.541762 4.562566 17 O 4.073963 3.895832 2.465536 3.037572 5.075637 18 O 4.503435 3.943545 2.332297 3.643340 5.552285 19 C 5.838821 5.237904 3.699762 4.916061 6.901331 20 H 6.085081 5.293704 4.074398 5.316282 7.156387 21 H 6.501218 5.872620 4.326156 5.606855 7.542900 22 H 6.118362 5.732219 4.046537 5.033278 7.159594 6 7 8 9 10 6 H 0.000000 7 H 2.618194 0.000000 8 H 4.147494 3.039983 0.000000 9 C 2.156700 3.147389 3.842821 0.000000 10 O 2.695744 3.581032 4.849450 1.211279 0.000000 11 O 3.236832 4.040845 3.661053 1.371239 2.269013 12 C 4.507903 5.107871 4.691085 2.402379 2.696562 13 H 4.943523 4.971251 4.488472 2.827383 3.025781 14 H 5.185510 5.926028 5.028002 3.228740 3.683915 15 H 4.626889 5.489245 5.575682 2.576984 2.411094 16 C 3.950568 2.174003 2.914603 3.083078 3.376987 17 O 4.812438 3.324533 3.094893 3.491886 3.810063 18 O 4.435607 2.371800 4.081190 3.900662 3.839608 19 C 5.748831 3.825769 5.203228 4.908853 4.631929 20 H 5.778547 4.291167 5.698249 4.683370 4.187831 21 H 6.236972 4.188980 5.924804 5.693702 5.350429 22 H 6.386735 4.351913 5.094991 5.392069 5.272733 11 12 13 14 15 11 O 0.000000 12 C 1.455094 0.000000 13 H 2.068138 1.096799 0.000000 14 H 2.005307 1.094453 1.815573 0.000000 15 H 2.110375 1.095299 1.809670 1.816477 0.000000 16 C 3.501714 4.043003 3.487683 4.897334 4.553554 17 O 3.474589 3.665328 2.867116 4.407751 4.312115 18 O 4.612042 5.067075 4.495636 6.025181 5.360820 19 C 5.482696 5.586760 4.823265 6.550720 5.795666 20 H 5.250016 5.135389 4.388841 6.138864 5.177240 21 H 6.409223 6.593842 5.879656 7.583977 6.739237 22 H 5.727068 5.741624 4.846316 6.600481 6.099386 16 17 18 19 20 16 C 0.000000 17 O 1.209016 0.000000 18 O 1.379998 2.260396 0.000000 19 C 2.419183 2.690904 1.454532 0.000000 20 H 2.807074 2.923026 2.076292 1.094834 0.000000 21 H 3.254473 3.708089 2.003993 1.094963 1.814027 22 H 2.623699 2.481539 2.105403 1.094988 1.804588 21 22 21 H 0.000000 22 H 1.816831 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2810625 0.7390132 0.6131220 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.1426323650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000393 0.000202 0.000182 Rot= 1.000000 -0.000035 0.000031 0.000006 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.157169234863 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9960 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.22D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.08D-03 Max=2.22D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.15D-04 Max=6.10D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.26D-04 Max=1.85D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.21D-05 Max=5.24D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.01D-06 Max=9.41D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.32D-06 Max=1.35D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 60 RMS=2.55D-07 Max=3.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 32 RMS=4.62D-08 Max=5.21D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=7.81D-09 Max=7.19D-08 NDo= 69 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 -0.001921603 -0.000546491 0.009597748 2 6 0.031281987 -0.001086796 0.004871264 3 6 -0.013919822 -0.004528888 -0.013838151 4 6 -0.003951537 0.008658505 0.002831685 5 1 -0.001431057 -0.002129360 0.001019522 6 1 0.004352472 0.000603497 0.000253089 7 1 0.001731712 0.001889827 0.001684715 8 1 0.001036653 0.002086046 -0.000512879 9 6 -0.002167833 -0.002726913 0.000230098 10 8 -0.001289438 -0.001885050 -0.000356753 11 8 -0.001104143 -0.000806644 0.000157663 12 6 -0.000410347 -0.000574764 0.000318464 13 1 -0.000021207 0.000014150 0.000020089 14 1 -0.000013180 -0.000064983 0.000046328 15 1 -0.000020363 -0.000073413 0.000042012 16 6 -0.007130342 -0.003237263 -0.005127771 17 8 -0.001757131 0.002510245 -0.001748507 18 8 -0.002278419 0.000799995 -0.000137503 19 6 -0.000793271 0.000824094 0.000540733 20 1 -0.000025111 0.000061986 0.000027686 21 1 -0.000092515 0.000114543 0.000038126 22 1 -0.000075505 0.000097676 0.000042341 ------------------------------------------------------------------- Cartesian Forces: Max 0.031281987 RMS 0.005183953 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001872 at pt 19 Maximum DWI gradient std dev = 0.003768513 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 0.88591 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.666102 1.975545 0.212590 2 6 0 -1.391413 1.053878 -0.886636 3 6 0 0.373684 1.276449 -0.092438 4 6 0 -0.502230 1.882100 0.910545 5 1 0 -2.538957 2.582287 0.344827 6 1 0 -1.598167 1.378264 -1.914062 7 1 0 0.755068 1.896210 -0.917929 8 1 0 -0.253089 2.108133 1.929712 9 6 0 -1.394264 -0.422063 -0.742925 10 8 0 -0.952344 -1.210391 -1.549334 11 8 0 -1.935405 -0.807488 0.455849 12 6 0 -1.768853 -2.206514 0.819752 13 1 0 -0.770935 -2.314462 1.261926 14 1 0 -2.561516 -2.361221 1.558384 15 1 0 -1.888468 -2.854665 -0.055053 16 6 0 1.391703 0.268751 0.371917 17 8 0 1.403495 -0.447398 1.345974 18 8 0 2.438184 0.274664 -0.528380 19 6 0 3.489432 -0.711868 -0.332663 20 1 0 3.116264 -1.682481 -0.675135 21 1 0 4.294728 -0.335819 -0.972231 22 1 0 3.785250 -0.754616 0.720698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460555 0.000000 3 C 2.177729 1.948296 0.000000 4 C 1.360319 2.169436 1.462878 0.000000 5 H 1.071214 2.273629 3.221784 2.226781 0.000000 6 H 2.209980 1.097077 2.686425 3.071373 2.727148 7 H 2.673281 2.306053 1.100451 2.219080 3.593863 8 H 2.227710 3.215440 2.274563 1.073250 2.821680 9 C 2.595270 1.482924 2.536478 2.973021 3.394060 10 O 3.709988 2.399763 3.172581 3.977072 4.526543 11 O 2.806594 2.358575 3.158371 3.081334 3.444876 12 C 4.227153 3.699241 4.189701 4.281278 4.873524 13 H 4.506283 4.043146 4.004884 4.219811 5.286315 14 H 4.628225 4.360065 4.957142 4.760895 5.090334 15 H 4.842728 4.026823 4.710078 5.029014 5.490309 16 C 3.505524 3.153746 1.505803 2.545584 4.561060 17 O 4.071565 3.879419 2.470059 3.041044 5.071905 18 O 4.504131 3.924453 2.335761 3.646970 5.555137 19 C 5.839437 5.219904 3.703917 4.920123 6.903037 20 H 6.086069 5.277457 4.076340 5.321102 7.156123 21 H 6.502130 5.854125 4.329899 5.610242 7.546472 22 H 6.117940 5.714194 4.052801 5.036944 7.160433 6 7 8 9 10 6 H 0.000000 7 H 2.607348 0.000000 8 H 4.137215 3.028260 0.000000 9 C 2.157386 3.166172 3.853202 0.000000 10 O 2.692813 3.600680 4.858531 1.211219 0.000000 11 O 3.241561 4.054121 3.674685 1.370564 2.269251 12 C 4.511486 5.120748 4.705926 2.401363 2.696576 13 H 4.940388 4.980985 4.502605 2.826507 3.025734 14 H 5.193233 5.937809 5.043991 3.227822 3.683987 15 H 4.632265 5.504876 5.589555 2.575842 2.410984 16 C 3.923779 2.172011 2.918115 3.079238 3.372480 17 O 4.792792 3.322381 3.100929 3.491647 3.809849 18 O 4.407967 2.369397 4.080047 3.901168 3.839715 19 C 5.723036 3.823788 5.203578 4.909459 4.632298 20 H 5.755776 4.294325 5.701450 4.683814 4.188158 21 H 6.208972 4.184985 5.922569 5.694265 5.350672 22 H 6.361785 4.346721 5.095610 5.392602 5.273099 11 12 13 14 15 11 O 0.000000 12 C 1.455143 0.000000 13 H 2.068024 1.096819 0.000000 14 H 2.005414 1.094453 1.815559 0.000000 15 H 2.110488 1.095304 1.809733 1.816497 0.000000 16 C 3.497854 4.039382 3.484553 4.894119 4.549456 17 O 3.474226 3.665405 2.867253 4.407851 4.312173 18 O 4.611729 5.066840 4.495243 6.024905 5.360658 19 C 5.482678 5.586733 4.823043 6.550603 5.795727 20 H 5.250153 5.135530 4.388841 6.138933 5.177438 21 H 6.409091 6.593764 5.879407 7.583822 6.739266 22 H 5.727027 5.741592 4.846119 6.600329 6.099432 16 17 18 19 20 16 C 0.000000 17 O 1.209048 0.000000 18 O 1.380468 2.259460 0.000000 19 C 2.420437 2.690520 1.454879 0.000000 20 H 2.806731 2.922994 2.076474 1.094820 0.000000 21 H 3.255733 3.707527 2.004108 1.094971 1.813985 22 H 2.626404 2.481554 2.105754 1.094945 1.804667 21 22 21 H 0.000000 22 H 1.816856 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2806340 0.7400130 0.6135969 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.2189961504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000384 0.000187 0.000183 Rot= 1.000000 -0.000033 0.000031 0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.159731418871 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9960 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.19D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.08D-03 Max=2.01D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.09D-04 Max=5.85D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.20D-04 Max=1.70D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.04D-05 Max=4.81D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.66D-06 Max=8.56D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.24D-06 Max=1.17D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 58 RMS=2.41D-07 Max=2.92D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 29 RMS=4.33D-08 Max=4.88D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=7.08D-09 Max=6.44D-08 NDo= 69 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 -0.002328535 -0.000978511 0.010275593 2 6 0.035505192 -0.001152198 0.006025323 3 6 -0.015573533 -0.004710977 -0.015045058 4 6 -0.003843879 0.009677233 0.003234435 5 1 -0.001567342 -0.002385625 0.001062726 6 1 0.004806775 0.000635915 0.000347073 7 1 0.001832239 0.001957087 0.001856076 8 1 0.001159635 0.002299341 -0.000571067 9 6 -0.002205587 -0.003012624 0.000150352 10 8 -0.001603550 -0.002283554 -0.000452280 11 8 -0.001296616 -0.000880880 0.000105442 12 6 -0.000509306 -0.000659025 0.000353606 13 1 -0.000026562 0.000020465 0.000021178 14 1 -0.000016928 -0.000074666 0.000052795 15 1 -0.000025506 -0.000086645 0.000049450 16 6 -0.008168075 -0.003573547 -0.005884657 17 8 -0.002177226 0.002951336 -0.002138990 18 8 -0.002735681 0.000941422 -0.000207472 19 6 -0.000987515 0.000986008 0.000635048 20 1 -0.000029203 0.000072347 0.000033910 21 1 -0.000113311 0.000137899 0.000045900 22 1 -0.000095486 0.000119199 0.000050617 ------------------------------------------------------------------- Cartesian Forces: Max 0.035505192 RMS 0.005824346 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt145 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001855 at pt 19 Maximum DWI gradient std dev = 0.002969170 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 1.06308 # OF POINTS ALONG THE PATH = 145 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.667296 1.974944 0.217779 2 6 0 -1.373062 1.053284 -0.883406 3 6 0 0.365694 1.274095 -0.100020 4 6 0 -0.504097 1.887074 0.912206 5 1 0 -2.548596 2.567798 0.351110 6 1 0 -1.568991 1.382078 -1.911885 7 1 0 0.766158 1.908057 -0.907125 8 1 0 -0.245976 2.122116 1.926364 9 6 0 -1.395331 -0.423602 -0.742866 10 8 0 -0.952995 -1.211306 -1.549521 11 8 0 -1.935917 -0.807823 0.455872 12 6 0 -1.769129 -2.206856 0.819932 13 1 0 -0.771110 -2.314323 1.262051 14 1 0 -2.561628 -2.361682 1.558710 15 1 0 -1.888634 -2.855208 -0.054743 16 6 0 1.387464 0.266926 0.368863 17 8 0 1.402611 -0.446233 1.345113 18 8 0 2.437091 0.275036 -0.528473 19 6 0 3.488896 -0.711344 -0.332328 20 1 0 3.116080 -1.682030 -0.674918 21 1 0 4.294004 -0.334942 -0.971940 22 1 0 3.784628 -0.753853 0.721020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465823 0.000000 3 C 2.173760 1.919824 0.000000 4 C 1.357564 2.162065 1.468632 0.000000 5 H 1.070487 2.280276 3.220290 2.226699 0.000000 6 H 2.212831 1.097389 2.652832 3.060149 2.736184 7 H 2.681712 2.303793 1.101680 2.218998 3.606383 8 H 2.227347 3.210535 2.280244 1.072562 2.825264 9 C 2.598042 1.483725 2.529157 2.978721 3.387518 10 O 3.712919 2.397610 3.164998 3.982659 4.521058 11 O 2.805822 2.360972 3.152905 3.085582 3.432371 12 C 4.226157 3.699559 4.185785 4.285916 4.860523 13 H 4.504605 4.038082 4.003037 4.224384 5.274882 14 H 4.626473 4.363326 4.953733 4.764801 5.075258 15 H 4.842894 4.028499 4.704804 5.034001 5.478071 16 C 3.503100 3.131620 1.509389 2.549138 4.559265 17 O 4.069067 3.862540 2.474497 3.044219 5.067984 18 O 4.504727 3.904986 2.339311 3.650316 5.557652 19 C 5.839955 5.201561 3.708143 4.923884 6.904431 20 H 6.086957 5.260970 4.078456 5.325706 7.155580 21 H 6.502930 5.835294 4.333690 5.613300 7.549671 22 H 6.117439 5.695761 4.059038 5.040259 7.161001 6 7 8 9 10 6 H 0.000000 7 H 2.595980 0.000000 8 H 4.126764 3.016438 0.000000 9 C 2.158065 3.183653 3.863481 0.000000 10 O 2.690055 3.619197 4.867583 1.211129 0.000000 11 O 3.246009 4.066322 3.688196 1.369975 2.269479 12 C 4.514789 5.132535 4.720613 2.400428 2.696572 13 H 4.936989 4.989690 4.516533 2.825627 3.025668 14 H 5.200586 5.948544 5.059829 3.227019 3.684042 15 H 4.637428 5.519344 5.603291 2.574794 2.410849 16 C 3.896922 2.169672 2.921586 3.075178 3.367955 17 O 4.772963 3.319689 3.106785 3.491225 3.809610 18 O 4.380418 2.366887 4.078821 3.901476 3.839848 19 C 5.697335 3.821643 5.203792 4.909889 4.632701 20 H 5.733126 4.297066 5.704526 4.684132 4.188543 21 H 6.181129 4.181022 5.920196 5.694635 5.350945 22 H 6.336847 4.341404 5.096060 5.392959 5.273490 11 12 13 14 15 11 O 0.000000 12 C 1.455215 0.000000 13 H 2.067907 1.096841 0.000000 14 H 2.005553 1.094449 1.815545 0.000000 15 H 2.110627 1.095307 1.809796 1.816513 0.000000 16 C 3.493926 4.035733 3.481390 4.890874 4.545325 17 O 3.473797 3.665452 2.867355 4.407920 4.312198 18 O 4.611367 5.066583 4.494809 6.024600 5.360479 19 C 5.482624 5.586688 4.822783 6.550457 5.795777 20 H 5.250295 5.135688 4.388837 6.139006 5.177657 21 H 6.408914 6.593667 5.879119 7.583638 6.739288 22 H 5.726941 5.741534 4.845878 6.600137 6.099459 16 17 18 19 20 16 C 0.000000 17 O 1.209086 0.000000 18 O 1.380939 2.258473 0.000000 19 C 2.421714 2.690107 1.455236 0.000000 20 H 2.806425 2.922960 2.076675 1.094801 0.000000 21 H 3.256988 3.706922 2.004211 1.094979 1.813938 22 H 2.629144 2.481558 2.106111 1.094900 1.804746 21 22 21 H 0.000000 22 H 1.816883 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2802566 0.7410427 0.6140866 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.3017065907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000373 0.000172 0.000182 Rot= 1.000000 -0.000031 0.000031 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.162539664662 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9959 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.16D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.07D-03 Max=1.98D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.04D-04 Max=5.57D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.14D-04 Max=1.46D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.86D-05 Max=4.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.27D-06 Max=7.03D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.17D-06 Max=1.13D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 56 RMS=2.27D-07 Max=2.49D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 24 RMS=3.99D-08 Max=4.44D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=6.36D-09 Max=5.58D-08 NDo= 69 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 -0.002644702 -0.001490921 0.010612990 2 6 0.038834303 -0.001203863 0.007102678 3 6 -0.016702064 -0.004673270 -0.015690936 4 6 -0.003548448 0.010460826 0.003554414 5 1 -0.001651838 -0.002585879 0.001059614 6 1 0.005107977 0.000640773 0.000440979 7 1 0.001852595 0.001936193 0.001958399 8 1 0.001250205 0.002445186 -0.000614476 9 6 -0.002079535 -0.003193357 0.000063292 10 8 -0.001935048 -0.002679308 -0.000559410 11 8 -0.001474729 -0.000926623 0.000025096 12 6 -0.000612175 -0.000728711 0.000377385 13 1 -0.000032507 0.000027231 0.000021453 14 1 -0.000021309 -0.000082395 0.000057973 15 1 -0.000031221 -0.000098644 0.000056110 16 6 -0.009033010 -0.003796791 -0.006515831 17 8 -0.002615830 0.003349270 -0.002526780 18 8 -0.003184690 0.001069067 -0.000297546 19 6 -0.001193014 0.001147063 0.000721447 20 1 -0.000033219 0.000081917 0.000040486 21 1 -0.000134236 0.000160840 0.000053860 22 1 -0.000117507 0.000141394 0.000058803 ------------------------------------------------------------------- Cartesian Forces: Max 0.038834303 RMS 0.006309194 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt146 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001788 at pt 29 Maximum DWI gradient std dev = 0.002455507 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 1.24026 # OF POINTS ALONG THE PATH = 146 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.668547 1.974124 0.222752 2 6 0 -1.354438 1.052702 -0.879889 3 6 0 0.357764 1.271943 -0.107344 4 6 0 -0.505680 1.892072 0.913903 5 1 0 -2.558004 2.553176 0.356902 6 1 0 -1.540235 1.385623 -1.909305 7 1 0 0.776515 1.918869 -0.896508 8 1 0 -0.238861 2.135929 1.922999 9 6 0 -1.396242 -0.425114 -0.742850 10 8 0 -0.953727 -1.212305 -1.549736 11 8 0 -1.936457 -0.808150 0.455862 12 6 0 -1.769437 -2.207206 0.820110 13 1 0 -0.771309 -2.314154 1.262169 14 1 0 -2.561760 -2.362153 1.559041 15 1 0 -1.888824 -2.855781 -0.054416 16 6 0 1.383111 0.265129 0.365723 17 8 0 1.401623 -0.445006 1.344169 18 8 0 2.435906 0.275427 -0.528596 19 6 0 3.488293 -0.710775 -0.331975 20 1 0 3.115885 -1.681554 -0.674676 21 1 0 4.293207 -0.333991 -0.971621 22 1 0 3.783915 -0.753010 0.721368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470884 0.000000 3 C 2.169783 1.891171 0.000000 4 C 1.355242 2.154674 1.474124 0.000000 5 H 1.069781 2.286841 3.218507 2.226958 0.000000 6 H 2.215505 1.097750 2.619616 3.049147 2.744945 7 H 2.689632 2.300322 1.103016 2.218632 3.618342 8 H 2.227335 3.205319 2.285766 1.071883 2.829343 9 C 2.600554 1.484745 2.521985 2.984507 3.380733 10 O 3.715645 2.395730 3.157847 3.988412 4.515287 11 O 2.804847 2.363419 3.147609 3.090004 3.419740 12 C 4.224990 3.699895 4.182061 4.290683 4.847436 13 H 4.502750 4.032886 4.001308 4.228970 5.263334 14 H 4.624587 4.366605 4.950466 4.768868 5.060199 15 H 4.842864 4.030287 4.699794 5.039131 5.465692 16 C 3.500532 3.109018 1.512879 2.552446 4.557151 17 O 4.066413 3.845183 2.478799 3.047109 5.063836 18 O 4.505178 3.885134 2.342898 3.653392 5.559801 19 C 5.840326 5.182866 3.712390 4.927357 6.905479 20 H 6.087704 5.244240 4.080715 5.330114 7.154726 21 H 6.503570 5.816117 4.337477 5.616037 7.552469 22 H 6.116798 5.676908 4.065183 5.043229 7.161260 6 7 8 9 10 6 H 0.000000 7 H 2.584074 0.000000 8 H 4.116198 3.004617 0.000000 9 C 2.158730 3.199803 3.873657 0.000000 10 O 2.687473 3.636578 4.876638 1.211014 0.000000 11 O 3.250176 4.077469 3.701611 1.369475 2.269697 12 C 4.517816 5.143262 4.735171 2.399578 2.696550 13 H 4.933340 4.997412 4.530280 2.824733 3.025584 14 H 5.207568 5.958267 5.075536 3.226338 3.684076 15 H 4.642373 5.532669 5.616913 2.573853 2.410684 16 C 3.870040 2.167035 2.925029 3.070859 3.363422 17 O 4.752980 3.316519 3.112468 3.490572 3.809345 18 O 4.352998 2.364284 4.077519 3.901541 3.840012 19 C 5.671768 3.819354 5.203875 4.910102 4.633144 20 H 5.710633 4.299407 5.707487 4.684290 4.188994 21 H 6.153484 4.177097 5.917682 5.694775 5.351259 22 H 6.311954 4.336002 5.096334 5.393095 5.273910 11 12 13 14 15 11 O 0.000000 12 C 1.455311 0.000000 13 H 2.067788 1.096864 0.000000 14 H 2.005725 1.094442 1.815530 0.000000 15 H 2.110792 1.095308 1.809860 1.816523 0.000000 16 C 3.489927 4.032055 3.478195 4.887599 4.541162 17 O 3.473290 3.665461 2.867416 4.407950 4.312182 18 O 4.610950 5.066299 4.494330 6.024262 5.360280 19 C 5.482526 5.586621 4.822482 6.550278 5.795816 20 H 5.250439 5.135861 4.388830 6.139085 5.177899 21 H 6.408685 6.593548 5.878791 7.583420 6.739302 22 H 5.726796 5.741442 4.845586 6.599896 6.099463 16 17 18 19 20 16 C 0.000000 17 O 1.209128 0.000000 18 O 1.381408 2.257435 0.000000 19 C 2.423007 2.689663 1.455601 0.000000 20 H 2.806155 2.922923 2.076893 1.094780 0.000000 21 H 3.258234 3.706273 2.004302 1.094988 1.813887 22 H 2.631910 2.481545 2.106471 1.094855 1.804826 21 22 21 H 0.000000 22 H 1.816911 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2799314 0.7421058 0.6145938 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.3911717078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000361 0.000157 0.000180 Rot= 1.000000 -0.000028 0.000030 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165520616007 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9958 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.15D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.06D-03 Max=1.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.99D-04 Max=5.27D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.39D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.69D-05 Max=3.86D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.89D-06 Max=6.76D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.10D-06 Max=1.09D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 56 RMS=2.12D-07 Max=2.10D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 23 RMS=3.63D-08 Max=3.94D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.67D-09 Max=5.00D-08 NDo= 69 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 -0.002840581 -0.002060819 0.010676251 2 6 0.041252471 -0.001266643 0.008047327 3 6 -0.017286545 -0.004447902 -0.015817781 4 6 -0.003131955 0.011038653 0.003793232 5 1 -0.001690297 -0.002735416 0.001019209 6 1 0.005266526 0.000622028 0.000527316 7 1 0.001808780 0.001848946 0.001993875 8 1 0.001309827 0.002532900 -0.000643640 9 6 -0.001802228 -0.003278689 -0.000017378 10 8 -0.002279434 -0.003066472 -0.000678378 11 8 -0.001635718 -0.000946834 -0.000081744 12 6 -0.000717787 -0.000782604 0.000389752 13 1 -0.000039126 0.000034051 0.000021104 14 1 -0.000026423 -0.000087808 0.000061780 15 1 -0.000037605 -0.000109159 0.000061856 16 6 -0.009718214 -0.003915607 -0.007015654 17 8 -0.003069229 0.003695823 -0.002903015 18 8 -0.003620717 0.001180433 -0.000409466 19 6 -0.001408058 0.001307122 0.000799033 20 1 -0.000037280 0.000090736 0.000047408 21 1 -0.000154920 0.000183072 0.000062051 22 1 -0.000141488 0.000164187 0.000066863 ------------------------------------------------------------------- Cartesian Forces: Max 0.041252471 RMS 0.006642214 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt147 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001709 at pt 29 Maximum DWI gradient std dev = 0.002085015 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 1.41744 # OF POINTS ALONG THE PATH = 147 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.669818 1.973067 0.227531 2 6 0 -1.335554 1.052108 -0.876102 3 6 0 0.349959 1.270005 -0.114375 4 6 0 -0.506999 1.897121 0.915634 5 1 0 -2.567188 2.538360 0.362203 6 1 0 -1.511943 1.388888 -1.906360 7 1 0 0.786141 1.928686 -0.886173 8 1 0 -0.231746 2.149613 1.919619 9 6 0 -1.396967 -0.426594 -0.742869 10 8 0 -0.954552 -1.213399 -1.549986 11 8 0 -1.937031 -0.808469 0.455812 12 6 0 -1.769782 -2.207565 0.820286 13 1 0 -0.771539 -2.313955 1.262279 14 1 0 -2.561916 -2.362631 1.559378 15 1 0 -1.889043 -2.856386 -0.054073 16 6 0 1.378637 0.263360 0.362492 17 8 0 1.400513 -0.443714 1.343132 18 8 0 2.434618 0.275841 -0.528755 19 6 0 3.487613 -0.710153 -0.331601 20 1 0 3.115674 -1.681048 -0.674405 21 1 0 4.292327 -0.332956 -0.971269 22 1 0 3.783093 -0.752072 0.721746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475772 0.000000 3 C 2.165801 1.862434 0.000000 4 C 1.353293 2.147293 1.479382 0.000000 5 H 1.069096 2.293309 3.216457 2.227521 0.000000 6 H 2.218035 1.098165 2.586894 3.038398 2.753399 7 H 2.697043 2.295665 1.104440 2.218043 3.629733 8 H 2.227641 3.199838 2.291118 1.071215 2.833895 9 C 2.602787 1.485962 2.514996 2.990373 3.373656 10 O 3.718163 2.394119 3.151194 3.994362 4.509186 11 O 2.803651 2.365908 3.142529 3.094616 3.406924 12 C 4.223628 3.700237 4.178563 4.295598 4.834202 13 H 4.500686 4.027551 3.999713 4.233593 5.251615 14 H 4.622546 4.369894 4.947374 4.773110 5.045094 15 H 4.842621 4.032172 4.695090 5.044424 5.453114 16 C 3.497769 3.085947 1.516217 2.555536 4.554686 17 O 4.063537 3.827342 2.482906 3.049732 5.059411 18 O 4.505435 3.864898 2.346461 3.656217 5.561552 19 C 5.840496 5.163815 3.716596 4.930558 6.906143 20 H 6.088266 5.227261 4.083078 5.334349 7.153523 21 H 6.504001 5.796593 4.341199 5.618467 7.554836 22 H 6.115952 5.657626 4.071155 5.045861 7.161165 6 7 8 9 10 6 H 0.000000 7 H 2.571644 0.000000 8 H 4.105572 2.992886 0.000000 9 C 2.159377 3.214629 3.883739 0.000000 10 O 2.685068 3.652856 4.885740 1.210880 0.000000 11 O 3.254065 4.087616 3.714967 1.369064 2.269903 12 C 4.520570 5.152991 4.749641 2.398812 2.696508 13 H 4.929455 5.004220 4.543888 2.823812 3.025484 14 H 5.214181 5.967043 5.091150 3.225785 3.684087 15 H 4.647099 5.544900 5.630464 2.573027 2.410485 16 C 3.843170 2.164146 2.928468 3.066242 3.358893 17 O 4.732867 3.312934 3.118004 3.489641 3.809053 18 O 4.325739 2.361593 4.076157 3.901321 3.840211 19 C 5.646362 3.816932 5.203834 4.910058 4.633632 20 H 5.688327 4.301366 5.710354 4.684258 4.189520 21 H 6.126067 4.173201 5.915032 5.694646 5.351620 22 H 6.287135 4.330542 5.096431 5.392964 5.274360 11 12 13 14 15 11 O 0.000000 12 C 1.455432 0.000000 13 H 2.067668 1.096890 0.000000 14 H 2.005931 1.094431 1.815514 0.000000 15 H 2.110983 1.095306 1.809926 1.816529 0.000000 16 C 3.485855 4.028348 3.474972 4.884294 4.536968 17 O 3.472691 3.665421 2.867429 4.407931 4.312117 18 O 4.610468 5.065984 4.493806 6.023885 5.360058 19 C 5.482376 5.586527 4.822137 6.550060 5.795841 20 H 5.250582 5.136049 4.388820 6.139167 5.178168 21 H 6.408398 6.593405 5.878421 7.583166 6.739309 22 H 5.726580 5.741306 4.845237 6.599596 6.099440 16 17 18 19 20 16 C 0.000000 17 O 1.209168 0.000000 18 O 1.381873 2.256346 0.000000 19 C 2.424309 2.689183 1.455971 0.000000 20 H 2.805918 2.922880 2.077129 1.094756 0.000000 21 H 3.259463 3.705577 2.004378 1.094996 1.813834 22 H 2.634687 2.481510 2.106833 1.094809 1.804905 21 22 21 H 0.000000 22 H 1.816942 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2796580 0.7432056 0.6151206 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.4876771448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000348 0.000142 0.000177 Rot= 1.000000 -0.000025 0.000030 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.168604648950 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9957 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.18D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.06D-03 Max=2.01D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.94D-04 Max=4.97D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.03D-04 Max=1.32D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.52D-05 Max=3.61D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.56D-06 Max=6.44D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.03D-06 Max=1.04D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 53 RMS=1.98D-07 Max=1.77D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 23 RMS=3.28D-08 Max=3.41D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.04D-09 Max=4.69D-08 NDo= 69 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 -0.002900894 -0.002667595 0.010522652 2 6 0.042751290 -0.001359945 0.008811082 3 6 -0.017317383 -0.004062384 -0.015471536 4 6 -0.002645875 0.011438869 0.003955350 5 1 -0.001688484 -0.002839786 0.000950597 6 1 0.005295572 0.000583712 0.000600029 7 1 0.001717716 0.001716153 0.001968866 8 1 0.001340255 0.002572210 -0.000659466 9 6 -0.001391295 -0.003282129 -0.000081503 10 8 -0.002631233 -0.003439500 -0.000808654 11 8 -0.001776767 -0.000944785 -0.000212567 12 6 -0.000825013 -0.000819800 0.000390940 13 1 -0.000046473 0.000040526 0.000020329 14 1 -0.000032365 -0.000090594 0.000064148 15 1 -0.000044747 -0.000117975 0.000066583 16 6 -0.010218400 -0.003939163 -0.007380641 17 8 -0.003533343 0.003982843 -0.003258451 18 8 -0.004038382 0.001272985 -0.000544617 19 6 -0.001630465 0.001465875 0.000866971 20 1 -0.000041470 0.000098778 0.000054647 21 1 -0.000174973 0.000204261 0.000070500 22 1 -0.000167272 0.000187443 0.000074742 ------------------------------------------------------------------- Cartesian Forces: Max 0.042751290 RMS 0.006827896 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt148 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001638 at pt 29 Maximum DWI gradient std dev = 0.001806948 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 1.59462 # OF POINTS ALONG THE PATH = 148 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.671074 1.971747 0.232141 2 6 0 -1.316433 1.051473 -0.872067 3 6 0 0.342353 1.268296 -0.121075 4 6 0 -0.508073 1.902251 0.917401 5 1 0 -2.576156 2.523276 0.367022 6 1 0 -1.484147 1.391863 -1.903093 7 1 0 0.795064 1.937573 -0.876193 8 1 0 -0.224629 2.163232 1.916224 9 6 0 -1.397475 -0.428044 -0.742912 10 8 0 -0.955485 -1.214601 -1.550278 11 8 0 -1.937641 -0.808781 0.455716 12 6 0 -1.770171 -2.207933 0.820457 13 1 0 -0.771806 -2.313727 1.262384 14 1 0 -2.562105 -2.363110 1.559720 15 1 0 -1.889300 -2.857027 -0.053712 16 6 0 1.374036 0.261622 0.359169 17 8 0 1.399261 -0.442352 1.341995 18 8 0 2.433210 0.276276 -0.528963 19 6 0 3.486840 -0.709469 -0.331204 20 1 0 3.115443 -1.680509 -0.674097 21 1 0 4.291354 -0.331824 -0.970875 22 1 0 3.782140 -0.751022 0.722162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480524 0.000000 3 C 2.161826 1.833733 0.000000 4 C 1.351659 2.139969 1.484438 0.000000 5 H 1.068434 2.299663 3.214173 2.228352 0.000000 6 H 2.220457 1.098639 2.554792 3.027937 2.761521 7 H 2.703962 2.289893 1.105931 2.217295 3.640571 8 H 2.228229 3.194153 2.296294 1.070560 2.838897 9 C 2.604723 1.487353 2.508237 2.996323 3.366234 10 O 3.720470 2.392770 3.145121 4.000548 4.502704 11 O 2.802210 2.368428 3.137724 3.099437 3.393843 12 C 4.222045 3.700573 4.175333 4.300686 4.820742 13 H 4.498374 4.022073 3.998274 4.238282 5.239651 14 H 4.620323 4.373175 4.944497 4.777543 5.029860 15 H 4.842147 4.034136 4.690746 5.049908 5.440261 16 C 3.494762 3.062423 1.519340 2.558442 4.551830 17 O 4.060370 3.809013 2.486754 3.052109 5.054648 18 O 4.505446 3.844278 2.349927 3.658813 5.562872 19 C 5.840407 5.144404 3.720686 4.933501 6.906380 20 H 6.088595 5.210033 4.085500 5.338437 7.151925 21 H 6.504170 5.776725 4.344784 5.620603 7.556736 22 H 6.114828 5.637907 4.076864 5.048158 7.160662 6 7 8 9 10 6 H 0.000000 7 H 2.558735 0.000000 8 H 4.094945 2.981323 0.000000 9 C 2.159999 3.228179 3.893749 0.000000 10 O 2.682838 3.668108 4.894951 1.210730 0.000000 11 O 3.257679 4.096843 3.728318 1.368740 2.270095 12 C 4.523059 5.161809 4.764084 2.398131 2.696443 13 H 4.925350 5.010204 4.557419 2.822848 3.025372 14 H 5.220430 5.974959 5.106727 3.225361 3.684072 15 H 4.651605 5.556121 5.644004 2.572323 2.410245 16 C 3.816345 2.161050 2.931940 3.061290 3.354384 17 O 4.712641 3.308996 3.123432 3.488377 3.808732 18 O 4.298658 2.358813 4.074758 3.900768 3.840450 19 C 5.621134 3.814381 5.203686 4.909709 4.634172 20 H 5.666228 4.302966 5.713160 4.683998 4.190133 21 H 6.098897 4.169313 5.912254 5.694208 5.352039 22 H 6.262403 4.325032 5.096357 5.392510 5.274843 11 12 13 14 15 11 O 0.000000 12 C 1.455578 0.000000 13 H 2.067546 1.096916 0.000000 14 H 2.006170 1.094417 1.815494 0.000000 15 H 2.111200 1.095301 1.809993 1.816530 0.000000 16 C 3.481708 4.024616 3.471723 4.880958 4.532748 17 O 3.471984 3.665321 2.867388 4.407849 4.311993 18 O 4.609911 5.065633 4.493235 6.023464 5.359808 19 C 5.482162 5.586402 4.821746 6.549798 5.795851 20 H 5.250719 5.136253 4.388807 6.139254 5.178468 21 H 6.408044 6.593234 5.878007 7.582871 6.739312 22 H 5.726275 5.741116 4.844823 6.599225 6.099383 16 17 18 19 20 16 C 0.000000 17 O 1.209200 0.000000 18 O 1.382332 2.255207 0.000000 19 C 2.425608 2.688668 1.456345 0.000000 20 H 2.805710 2.922831 2.077382 1.094728 0.000000 21 H 3.260665 3.704833 2.004438 1.095005 1.813779 22 H 2.637456 2.481448 2.107194 1.094764 1.804985 21 22 21 H 0.000000 22 H 1.816975 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2794350 0.7443453 0.6156693 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.5914071872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000334 0.000128 0.000172 Rot= 1.000000 -0.000022 0.000029 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.171725856178 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9957 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=2.02D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.90D-04 Max=4.66D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.83D-05 Max=1.25D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=3.36D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.24D-06 Max=6.10D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.65D-07 Max=9.91D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 53 RMS=1.85D-07 Max=1.63D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 21 RMS=2.94D-08 Max=2.92D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.56D-09 Max=4.40D-08 NDo= 69 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 -0.002821811 -0.003294070 0.010197856 2 6 0.043323962 -0.001496382 0.009353589 3 6 -0.016791339 -0.003537232 -0.014695873 4 6 -0.002125854 0.011685185 0.004045265 5 1 -0.001651646 -0.002903900 0.000862338 6 1 0.005209048 0.000529657 0.000654565 7 1 0.001595406 0.001556168 0.001892215 8 1 0.001343133 0.002572183 -0.000662972 9 6 -0.000866979 -0.003219165 -0.000122463 10 8 -0.002984212 -0.003793482 -0.000949095 11 8 -0.001894971 -0.000923856 -0.000364087 12 6 -0.000932807 -0.000839695 0.000381448 13 1 -0.000054575 0.000046255 0.000019321 14 1 -0.000039230 -0.000090495 0.000065033 15 1 -0.000052724 -0.000124910 0.000070207 16 6 -0.010528190 -0.003875587 -0.007607915 17 8 -0.004003722 0.004201752 -0.003583466 18 8 -0.004431449 0.001343878 -0.000704049 19 6 -0.001857624 0.001622621 0.000924338 20 1 -0.000045804 0.000106047 0.000062161 21 1 -0.000193961 0.000224030 0.000079212 22 1 -0.000194649 0.000210998 0.000082373 ------------------------------------------------------------------- Cartesian Forces: Max 0.043323962 RMS 0.006870589 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt149 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001583 at pt 29 Maximum DWI gradient std dev = 0.001608934 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 1.77180 # OF POINTS ALONG THE PATH = 149 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.672276 1.970134 0.236609 2 6 0 -1.297107 1.050763 -0.867811 3 6 0 0.335042 1.266839 -0.127396 4 6 0 -0.508916 1.907501 0.919208 5 1 0 -2.584919 2.507824 0.371375 6 1 0 -1.456864 1.394536 -1.899548 7 1 0 0.803341 1.945614 -0.866621 8 1 0 -0.217510 2.176875 1.912810 9 6 0 -1.397732 -0.429465 -0.742968 10 8 0 -0.956543 -1.215928 -1.550620 11 8 0 -1.938292 -0.809085 0.455566 12 6 0 -1.770612 -2.208309 0.820623 13 1 0 -0.772121 -2.313468 1.262484 14 1 0 -2.562334 -2.363584 1.560065 15 1 0 -1.889604 -2.857704 -0.053331 16 6 0 1.369304 0.259918 0.355748 17 8 0 1.397840 -0.440919 1.340747 18 8 0 2.431664 0.276735 -0.529229 19 6 0 3.485959 -0.708710 -0.330780 20 1 0 3.115187 -1.679928 -0.673747 21 1 0 4.290276 -0.330583 -0.970430 22 1 0 3.781029 -0.749837 0.722620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485173 0.000000 3 C 2.157881 1.805219 0.000000 4 C 1.350286 2.132764 1.489327 0.000000 5 H 1.067797 2.305877 3.211696 2.229416 0.000000 6 H 2.222809 1.099174 2.523442 3.017802 2.769298 7 H 2.710424 2.283121 1.107472 2.216452 3.650893 8 H 2.229067 3.188340 2.301286 1.069918 2.844323 9 C 2.606342 1.488888 2.501776 3.002371 3.358399 10 O 3.722560 2.391674 3.139728 4.007023 4.495777 11 O 2.800493 2.370966 3.133265 3.104499 3.380400 12 C 4.220204 3.700887 4.172430 4.305982 4.806956 13 H 4.495770 4.016444 3.997021 4.243076 5.227349 14 H 4.617883 4.376431 4.941891 4.782195 5.014391 15 H 4.841416 4.036155 4.686832 5.055621 5.427037 16 C 3.491453 3.038466 1.522174 2.561197 4.548539 17 O 4.056835 3.790196 2.490265 3.054258 5.049469 18 O 4.505156 3.823282 2.353210 3.661199 5.563717 19 C 5.839994 5.124634 3.724572 4.936199 6.906133 20 H 6.088638 5.192560 4.087927 5.342404 7.149878 21 H 6.504020 5.756518 4.348142 5.622455 7.558128 22 H 6.113345 5.617749 4.082197 5.050121 7.159680 6 7 8 9 10 6 H 0.000000 7 H 2.545418 0.000000 8 H 4.084376 2.969993 0.000000 9 C 2.160591 3.240526 3.903728 0.000000 10 O 2.680782 3.682444 4.904348 1.210568 0.000000 11 O 3.261024 4.105252 3.741738 1.368503 2.270272 12 C 4.525291 5.169826 4.778580 2.397528 2.696353 13 H 4.921038 5.015471 4.570962 2.821825 3.025253 14 H 5.226323 5.982120 5.122343 3.225070 3.684025 15 H 4.655891 5.566440 5.657614 2.571747 2.409959 16 C 3.789583 2.157793 2.935498 3.055963 3.349913 17 O 4.692306 3.304761 3.128811 3.486721 3.808380 18 O 4.271756 2.355934 4.073353 3.899830 3.840733 19 C 5.596086 3.811693 5.203459 4.909004 4.634771 20 H 5.644340 4.304230 5.715949 4.683470 4.190846 21 H 6.071977 4.165401 5.909362 5.693413 5.352528 22 H 6.237758 4.319464 5.096127 5.391675 5.275363 11 12 13 14 15 11 O 0.000000 12 C 1.455751 0.000000 13 H 2.067423 1.096943 0.000000 14 H 2.006443 1.094399 1.815470 0.000000 15 H 2.111442 1.095294 1.810064 1.816526 0.000000 16 C 3.477487 4.020860 3.468455 4.877593 4.528508 17 O 3.471148 3.665144 2.867280 4.407689 4.311797 18 O 4.609267 5.065241 4.492619 6.022993 5.359528 19 C 5.481872 5.586239 4.821305 6.549485 5.795846 20 H 5.250844 5.136473 4.388795 6.139344 5.178804 21 H 6.407611 6.593033 5.877550 7.582530 6.739312 22 H 5.725859 5.740859 4.844334 6.598769 6.099286 16 17 18 19 20 16 C 0.000000 17 O 1.209218 0.000000 18 O 1.382778 2.254025 0.000000 19 C 2.426889 2.688114 1.456717 0.000000 20 H 2.805525 2.922774 2.077648 1.094698 0.000000 21 H 3.261828 3.704038 2.004478 1.095015 1.813722 22 H 2.640193 2.481350 2.107549 1.094719 1.805064 21 22 21 H 0.000000 22 H 1.817010 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2792596 0.7455289 0.6162419 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.7024606017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000320 0.000115 0.000167 Rot= 1.000000 -0.000018 0.000029 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.174821764543 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9956 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.03D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.86D-04 Max=4.35D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.37D-05 Max=1.19D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.23D-05 Max=3.12D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.94D-06 Max=5.87D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.07D-07 Max=9.39D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 52 RMS=1.73D-07 Max=1.50D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 19 RMS=2.64D-08 Max=2.52D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.32D-09 Max=4.04D-08 NDo= 69 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 -0.002608030 -0.003926205 0.009736464 2 6 0.042964507 -0.001681352 0.009642497 3 6 -0.015712408 -0.002885857 -0.013531229 4 6 -0.001594067 0.011795597 0.004065862 5 1 -0.001584238 -0.002931631 0.000762298 6 1 0.005020573 0.000463410 0.000687756 7 1 0.001456006 0.001384437 0.001774004 8 1 0.001319775 0.002540739 -0.000655195 9 6 -0.000251157 -0.003106133 -0.000136831 10 8 -0.003331283 -0.004124214 -0.001098111 11 8 -0.001987180 -0.000887542 -0.000532297 12 6 -0.001040232 -0.000841904 0.000362024 13 1 -0.000063447 0.000050840 0.000018262 14 1 -0.000047113 -0.000087307 0.000064401 15 1 -0.000061610 -0.000129797 0.000072661 16 6 -0.010640830 -0.003731109 -0.007693917 17 8 -0.004475336 0.004342991 -0.003867911 18 8 -0.004792604 0.001389788 -0.000888491 19 6 -0.002086300 0.001776179 0.000970038 20 1 -0.000050241 0.000112489 0.000069890 21 1 -0.000211405 0.000241943 0.000088167 22 1 -0.000223380 0.000234639 0.000089658 ------------------------------------------------------------------- Cartesian Forces: Max 0.042964507 RMS 0.006774818 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= -0.0005495644 Current lowest Hessian eigenvalue = 0.0000385668 Pt150 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001544 at pt 29 Maximum DWI gradient std dev = 0.001486921 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 1.94897 # OF POINTS ALONG THE PATH = 150 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.673387 1.968184 0.240959 2 6 0 -1.277617 1.049940 -0.863365 3 6 0 0.328144 1.265671 -0.133279 4 6 0 -0.509534 1.912918 0.921060 5 1 0 -2.593487 2.491883 0.375286 6 1 0 -1.430100 1.396890 -1.895772 7 1 0 0.811051 1.952910 -0.857489 8 1 0 -0.210389 2.190656 1.909371 9 6 0 -1.397696 -0.430865 -0.743027 10 8 0 -0.957748 -1.217402 -1.551025 11 8 0 -1.938987 -0.809383 0.455351 12 6 0 -1.771114 -2.208692 0.820783 13 1 0 -0.772494 -2.313182 1.262581 14 1 0 -2.562616 -2.364045 1.560412 15 1 0 -1.889968 -2.858421 -0.052930 16 6 0 1.364434 0.258250 0.352224 17 8 0 1.396218 -0.439412 1.339374 18 8 0 2.429957 0.277217 -0.529571 19 6 0 3.484949 -0.707860 -0.330327 20 1 0 3.114900 -1.679299 -0.673343 21 1 0 4.289078 -0.329216 -0.969924 22 1 0 3.779727 -0.748490 0.723130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489745 0.000000 3 C 2.153998 1.777086 0.000000 4 C 1.349128 2.125760 1.494076 0.000000 5 H 1.067186 2.311919 3.209075 2.230679 0.000000 6 H 2.225126 1.099768 2.492995 3.008034 2.776722 7 H 2.716478 2.275505 1.109043 2.215577 3.660752 8 H 2.230124 3.182495 2.306086 1.069292 2.850142 9 C 2.607619 1.490531 2.495707 3.008544 3.350074 10 O 3.724421 2.390822 3.135151 4.013851 4.488331 11 O 2.798462 2.373500 3.129252 3.109847 3.366473 12 C 4.218061 3.701158 4.169930 4.311532 4.792720 13 H 4.492818 4.010658 3.996000 4.248024 5.214590 14 H 4.615181 4.379635 4.939628 4.787100 4.998551 15 H 4.840392 4.038200 4.683440 5.061613 5.413322 16 C 3.487781 3.014110 1.524633 2.563836 4.544754 17 O 4.052840 3.770891 2.493350 3.056196 5.043778 18 O 4.504500 3.801923 2.356205 3.663394 5.564036 19 C 5.839180 5.104510 3.728146 4.938658 6.905334 20 H 6.088331 5.174848 4.090296 5.346276 7.147312 21 H 6.503482 5.735984 4.351165 5.624026 7.558961 22 H 6.111405 5.597146 4.087017 5.051736 7.158133 6 7 8 9 10 6 H 0.000000 7 H 2.531787 0.000000 8 H 4.073926 2.958948 0.000000 9 C 2.161148 3.251776 3.913730 0.000000 10 O 2.678897 3.696014 4.914035 1.210395 0.000000 11 O 3.264106 4.112970 3.755324 1.368350 2.270430 12 C 4.527271 5.177171 4.793239 2.397000 2.696237 13 H 4.916530 5.020144 4.584632 2.820719 3.025133 14 H 5.231867 5.988653 5.138097 3.224911 3.683942 15 H 4.659958 5.575995 5.671401 2.571301 2.409619 16 C 3.762899 2.154417 2.939212 3.050216 3.345509 17 O 4.671856 3.300277 3.134221 3.484598 3.807995 18 O 4.245021 2.352941 4.071991 3.898445 3.841067 19 C 5.571203 3.808849 5.203188 4.907879 4.635439 20 H 5.622659 4.305180 5.718786 4.682624 4.191674 21 H 6.045298 4.161419 5.906378 5.692206 5.353105 22 H 6.213180 4.313810 5.095760 5.390382 5.275920 11 12 13 14 15 11 O 0.000000 12 C 1.455948 0.000000 13 H 2.067301 1.096970 0.000000 14 H 2.006750 1.094377 1.815441 0.000000 15 H 2.111707 1.095285 1.810139 1.816517 0.000000 16 C 3.473193 4.017089 3.465180 4.874204 4.524258 17 O 3.470154 3.664871 2.867093 4.407430 4.311511 18 O 4.608519 5.064799 4.491956 6.022464 5.359213 19 C 5.481486 5.586031 4.820813 6.549113 5.795825 20 H 5.250950 5.136711 4.388786 6.139440 5.179183 21 H 6.407087 6.592798 5.877050 7.582139 6.739314 22 H 5.725305 5.740520 4.843758 6.598210 6.099141 16 17 18 19 20 16 C 0.000000 17 O 1.209217 0.000000 18 O 1.383207 2.252804 0.000000 19 C 2.428133 2.687520 1.457081 0.000000 20 H 2.805355 2.922707 2.077925 1.094664 0.000000 21 H 3.262934 3.703193 2.004496 1.095025 1.813664 22 H 2.642866 2.481210 2.107894 1.094676 1.805143 21 22 21 H 0.000000 22 H 1.817047 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2791277 0.7467606 0.6168407 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.8208489624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000305 0.000104 0.000162 Rot= 1.000000 -0.000015 0.000029 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.177833326735 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9955 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.03D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.83D-04 Max=4.05D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.95D-05 Max=1.12D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.10D-05 Max=2.88D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.66D-06 Max=5.71D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.55D-07 Max=8.87D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 49 RMS=1.63D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 14 RMS=2.39D-08 Max=2.14D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.10D-09 Max=3.56D-08 NDo= 69 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 -0.002270179 -0.004552021 0.009164271 2 6 0.041672583 -0.001912860 0.009654463 3 6 -0.014097069 -0.002115933 -0.012017871 4 6 -0.001062738 0.011782354 0.004017503 5 1 -0.001489941 -0.002925634 0.000657720 6 1 0.004743021 0.000388260 0.000697803 7 1 0.001311398 0.001213544 0.001624723 8 1 0.001271092 0.002484487 -0.000637170 9 6 0.000432681 -0.002959558 -0.000124058 10 8 -0.003664270 -0.004428124 -0.001253640 11 8 -0.002049778 -0.000839504 -0.000712562 12 6 -0.001146448 -0.000826249 0.000333693 13 1 -0.000073091 0.000053839 0.000017336 14 1 -0.000056114 -0.000080883 0.000062233 15 1 -0.000071468 -0.000132488 0.000073901 16 6 -0.010547456 -0.003509675 -0.007633501 17 8 -0.004942149 0.004395489 -0.004100794 18 8 -0.005113160 0.001406745 -0.001098299 19 6 -0.002312378 0.001924665 0.001002706 20 1 -0.000054673 0.000117997 0.000077746 21 1 -0.000226743 0.000257475 0.000097314 22 1 -0.000253122 0.000258072 0.000096483 ------------------------------------------------------------------- Cartesian Forces: Max 0.041672583 RMS 0.006546623 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt151 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001510 at pt 29 Maximum DWI gradient std dev = 0.001443169 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 2.12614 # OF POINTS ALONG THE PATH = 151 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.674364 1.965842 0.245220 2 6 0 -1.258024 1.048957 -0.858764 3 6 0 0.321810 1.264848 -0.138645 4 6 0 -0.509924 1.918563 0.922961 5 1 0 -2.601868 2.475299 0.378791 6 1 0 -1.403861 1.398905 -1.891811 7 1 0 0.818296 1.959579 -0.848808 8 1 0 -0.203273 2.204724 1.905896 9 6 0 -1.397317 -0.432258 -0.743076 10 8 0 -0.959127 -1.219052 -1.551506 11 8 0 -1.939733 -0.809677 0.455059 12 6 0 -1.771691 -2.209081 0.820935 13 1 0 -0.772944 -2.312870 1.262678 14 1 0 -2.562967 -2.364482 1.560758 15 1 0 -1.890408 -2.859181 -0.052506 16 6 0 1.359425 0.256627 0.348596 17 8 0 1.394350 -0.437832 1.337861 18 8 0 2.428060 0.277723 -0.530010 19 6 0 3.483783 -0.706899 -0.329839 20 1 0 3.114574 -1.678611 -0.672876 21 1 0 4.287741 -0.327702 -0.969341 22 1 0 3.778190 -0.746944 0.723702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494255 0.000000 3 C 2.150222 1.749588 0.000000 4 C 1.348143 2.119060 1.498710 0.000000 5 H 1.066608 2.317738 3.206372 2.232108 0.000000 6 H 2.227440 1.100417 2.463636 2.998684 2.783788 7 H 2.722185 2.267254 1.110623 2.214727 3.670216 8 H 2.231371 3.176735 2.310677 1.068684 2.856312 9 C 2.608518 1.492241 2.490162 3.014881 3.341170 10 O 3.726035 2.390208 3.131571 4.021119 4.480276 11 O 2.796061 2.376001 3.125814 3.115538 3.351911 12 C 4.215555 3.701359 4.167940 4.317396 4.777877 13 H 4.489449 4.004710 3.995279 4.253188 5.201229 14 H 4.612154 4.382754 4.937808 4.792311 4.982173 15 H 4.839025 4.040236 4.680699 5.067949 5.398970 16 C 3.483673 2.989406 1.526617 2.566397 4.540403 17 O 4.048273 3.751106 2.495902 3.057940 5.037450 18 O 4.503399 3.780225 2.358786 3.665410 5.563761 19 C 5.837869 5.084047 3.731275 4.940875 6.903889 20 H 6.087598 5.156917 4.092539 5.350078 7.144136 21 H 6.502476 5.715149 4.353720 5.625309 7.559166 22 H 6.108886 5.576102 4.091150 5.052974 7.155903 6 7 8 9 10 6 H 0.000000 7 H 2.517974 0.000000 8 H 4.063660 2.948236 0.000000 9 C 2.161664 3.262056 3.923834 0.000000 10 O 2.677181 3.709005 4.924144 1.210212 0.000000 11 O 3.266924 4.120143 3.769196 1.368280 2.270568 12 C 4.529002 5.183995 4.808197 2.396537 2.696089 13 H 4.911836 5.024365 4.598577 2.819502 3.025018 14 H 5.237065 5.994702 5.154117 3.224885 3.683816 15 H 4.663804 5.584947 5.685500 2.570989 2.409213 16 C 3.736305 2.150964 2.943178 3.044001 3.341213 17 O 4.651276 3.295594 3.139772 3.481916 3.807572 18 O 4.218432 2.349811 4.070735 3.896535 3.841462 19 C 5.546461 3.805819 5.202927 4.906254 4.636186 20 H 5.601175 4.305841 5.721753 4.681398 4.192640 21 H 6.018842 4.157310 5.903336 5.690520 5.353789 22 H 6.188637 4.308019 5.095290 5.388538 5.276517 11 12 13 14 15 11 O 0.000000 12 C 1.456171 0.000000 13 H 2.067180 1.096998 0.000000 14 H 2.007090 1.094351 1.815405 0.000000 15 H 2.111995 1.095273 1.810219 1.816503 0.000000 16 C 3.468830 4.013316 3.461915 4.870801 4.520018 17 O 3.468965 3.664472 2.866807 4.407042 4.311113 18 O 4.607648 5.064302 4.491250 6.021869 5.358857 19 C 5.480981 5.585771 4.820267 6.548673 5.795788 20 H 5.251029 5.136969 4.388786 6.139544 5.179619 21 H 6.406454 6.592526 5.876507 7.581693 6.739325 22 H 5.724574 5.740077 4.843081 6.597527 6.098939 16 17 18 19 20 16 C 0.000000 17 O 1.209188 0.000000 18 O 1.383609 2.251559 0.000000 19 C 2.429311 2.686885 1.457430 0.000000 20 H 2.805191 2.922630 2.078209 1.094629 0.000000 21 H 3.263960 3.702299 2.004486 1.095035 1.813607 22 H 2.645427 2.481015 2.108219 1.094636 1.805220 21 22 21 H 0.000000 22 H 1.817086 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2790334 0.7480456 0.6174679 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.9464606101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000290 0.000094 0.000157 Rot= 1.000000 -0.000011 0.000029 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.180705658080 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9954 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.80D-04 Max=3.75D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.57D-05 Max=1.06D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.99D-05 Max=2.66D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.41D-06 Max=5.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.10D-07 Max=8.38D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.55D-07 Max=1.28D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.25D-08 Max=1.81D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.90D-09 Max=3.41D-08 NDo= 69 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 -0.001823571 -0.005159797 0.008501209 2 6 0.039464507 -0.002181055 0.009378018 3 6 -0.011984441 -0.001232157 -0.010202706 4 6 -0.000537745 0.011652538 0.003897942 5 1 -0.001371794 -0.002887359 0.000555397 6 1 0.004388643 0.000307360 0.000684302 7 1 0.001171022 0.001053496 0.001454783 8 1 0.001197671 0.002408731 -0.000609954 9 6 0.001158587 -0.002795882 -0.000086299 10 8 -0.003973443 -0.004701974 -0.001413013 11 8 -0.002078342 -0.000783723 -0.000899539 12 6 -0.001250701 -0.000792831 0.000297806 13 1 -0.000083502 0.000054777 0.000016731 14 1 -0.000066335 -0.000071132 0.000058532 15 1 -0.000082353 -0.000132851 0.000073904 16 6 -0.010237161 -0.003212849 -0.007419523 17 8 -0.005396402 0.004346243 -0.004269919 18 8 -0.005382680 0.001390075 -0.001333157 19 6 -0.002530339 0.002065115 0.001020639 20 1 -0.000058916 0.000122391 0.000085602 21 1 -0.000239299 0.000270002 0.000106553 22 1 -0.000283405 0.000280879 0.000102692 ------------------------------------------------------------------- Cartesian Forces: Max 0.039464507 RMS 0.006195933 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt152 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001467 at pt 29 Maximum DWI gradient std dev = 0.001483547 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17716 NET REACTION COORDINATE UP TO THIS POINT = 2.30330 # OF POINTS ALONG THE PATH = 152 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.675155 1.963028 0.249414 2 6 0 -1.238423 1.047763 -0.854056 3 6 0 0.316233 1.264454 -0.143387 4 6 0 -0.510069 1.924505 0.924915 5 1 0 -2.610058 2.457892 0.381937 6 1 0 -1.378169 1.400553 -1.887716 7 1 0 0.825202 1.965762 -0.840575 8 1 0 -0.196183 2.219266 1.902374 9 6 0 -1.396533 -0.433663 -0.743105 10 8 0 -0.960717 -1.220918 -1.552084 11 8 0 -1.940535 -0.809969 0.454674 12 6 0 -1.772362 -2.209477 0.821078 13 1 0 -0.773491 -2.312538 1.262780 14 1 0 -2.563409 -2.364880 1.561102 15 1 0 -1.890950 -2.859990 -0.052057 16 6 0 1.354284 0.255063 0.344866 17 8 0 1.392179 -0.436182 1.336192 18 8 0 2.425938 0.278251 -0.530576 19 6 0 3.482426 -0.705802 -0.329312 20 1 0 3.114200 -1.677851 -0.672327 21 1 0 4.286245 -0.326015 -0.968659 22 1 0 3.776359 -0.745153 0.724350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498697 0.000000 3 C 2.146607 1.723067 0.000000 4 C 1.347297 2.112798 1.503234 0.000000 5 H 1.066066 2.323258 3.203660 2.233670 0.000000 6 H 2.229777 1.101109 2.435611 2.989818 2.790492 7 H 2.727612 2.258639 1.112184 2.213957 3.679367 8 H 2.232777 3.171213 2.315032 1.068099 2.862772 9 C 2.608994 1.493965 2.485322 3.021434 3.331584 10 O 3.727375 2.389827 3.129233 4.028932 4.471510 11 O 2.793219 2.378426 3.123125 3.121652 3.336535 12 C 4.212605 3.701456 4.166607 4.323652 4.762238 13 H 4.485574 3.998597 3.994956 4.258647 5.187086 14 H 4.608721 4.385739 4.936565 4.797891 4.965051 15 H 4.837247 4.042219 4.678785 5.074712 5.383803 16 C 3.479046 2.964442 1.528009 2.568912 4.535399 17 O 4.042998 3.730864 2.497794 3.059500 5.030325 18 O 4.501757 3.758234 2.360798 3.667253 5.562803 19 C 5.835942 5.063275 3.733799 4.942834 6.901681 20 H 6.086339 5.138805 4.094576 5.353828 7.140237 21 H 6.500900 5.694062 4.355647 5.626285 7.558654 22 H 6.105638 5.554633 4.094382 5.053787 7.152836 6 7 8 9 10 6 H 0.000000 7 H 2.504158 0.000000 8 H 4.053660 2.937901 0.000000 9 C 2.162133 3.271521 3.934136 0.000000 10 O 2.675635 3.721650 4.934841 1.210022 0.000000 11 O 3.269473 4.126943 3.783499 1.368291 2.270683 12 C 4.530481 5.190476 4.823619 2.396128 2.695906 13 H 4.906964 5.028297 4.612983 2.818142 3.024921 14 H 5.241910 6.000433 5.170553 3.224991 3.683638 15 H 4.667420 5.593489 5.700077 2.570809 2.408728 16 C 3.709834 2.147485 2.947520 3.037272 3.337089 17 O 4.630551 3.290761 3.145610 3.478563 3.807107 18 O 4.191971 2.346518 4.069680 3.894005 3.841929 19 C 5.521841 3.802562 5.202750 4.904032 4.637028 20 H 5.579885 4.306244 5.724967 4.679714 4.193770 21 H 5.992602 4.153006 5.900292 5.688271 5.354609 22 H 6.164097 4.302020 5.094763 5.386025 5.277157 11 12 13 14 15 11 O 0.000000 12 C 1.456418 0.000000 13 H 2.067060 1.097026 0.000000 14 H 2.007461 1.094322 1.815362 0.000000 15 H 2.112302 1.095260 1.810308 1.816484 0.000000 16 C 3.464417 4.009569 3.458694 4.867406 4.515822 17 O 3.467531 3.663910 2.866396 4.406488 4.310571 18 O 4.606628 5.063741 4.490507 6.021198 5.358457 19 C 5.480327 5.585448 4.819667 6.548154 5.795737 20 H 5.251066 5.137253 4.388805 6.139662 5.180127 21 H 6.405691 6.592215 5.875927 7.581188 6.739356 22 H 5.723618 5.739503 4.842286 6.596690 6.098666 16 17 18 19 20 16 C 0.000000 17 O 1.209124 0.000000 18 O 1.383971 2.250309 0.000000 19 C 2.430383 2.686211 1.457749 0.000000 20 H 2.805021 2.922541 2.078493 1.094592 0.000000 21 H 3.264872 3.701363 2.004444 1.095047 1.813550 22 H 2.647808 2.480751 2.108514 1.094600 1.805295 21 22 21 H 0.000000 22 H 1.817125 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2789681 0.7493898 0.6181256 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.0789600992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000274 0.000087 0.000152 Rot= 1.000000 -0.000007 0.000029 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.183389976815 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9954 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=2.13D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.78D-04 Max=3.48D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.24D-05 Max=1.00D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.90D-05 Max=2.45D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.20D-06 Max=5.30D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.71D-07 Max=7.93D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.49D-07 Max=1.20D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.14D-08 Max=1.63D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.71D-09 Max=3.49D-08 NDo= 69 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 -0.001288281 -0.005735568 0.007764918 2 6 0.036392007 -0.002467366 0.008819040 3 6 -0.009452101 -0.000240745 -0.008149998 4 6 -0.000022283 0.011409185 0.003703168 5 1 -0.001232591 -0.002817211 0.000461843 6 1 0.003969788 0.000223938 0.000648420 7 1 0.001041777 0.000912001 0.001274282 8 1 0.001100097 0.002317543 -0.000574756 9 6 0.001896727 -0.002631302 -0.000028517 10 8 -0.004246942 -0.004942330 -0.001572589 11 8 -0.002067325 -0.000724668 -0.001086985 12 6 -0.001352296 -0.000742225 0.000256163 13 1 -0.000094669 0.000053129 0.000016655 14 1 -0.000077877 -0.000058044 0.000053333 15 1 -0.000094309 -0.000130796 0.000072686 16 6 -0.009698609 -0.002840038 -0.007043234 17 8 -0.005827507 0.004180432 -0.004361801 18 8 -0.005588667 0.001334531 -0.001591427 19 6 -0.002732484 0.002192937 0.001021761 20 1 -0.000062686 0.000125410 0.000093269 21 1 -0.000248250 0.000278753 0.000115703 22 1 -0.000313517 0.000302433 0.000108065 ------------------------------------------------------------------- Cartesian Forces: Max 0.036392007 RMS 0.005739991 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt153 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001394 at pt 29 Maximum DWI gradient std dev = 0.001609798 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17714 NET REACTION COORDINATE UP TO THIS POINT = 2.48044 # OF POINTS ALONG THE PATH = 153 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.675699 1.959641 0.253562 2 6 0 -1.218957 1.046300 -0.849300 3 6 0 0.311654 1.264612 -0.147367 4 6 0 -0.509937 1.930828 0.926917 5 1 0 -2.618033 2.439460 0.384797 6 1 0 -1.353094 1.401791 -1.883543 7 1 0 0.831912 1.971620 -0.832775 8 1 0 -0.189167 2.234501 1.898791 9 6 0 -1.395266 -0.435108 -0.743099 10 8 0 -0.962559 -1.223050 -1.552781 11 8 0 -1.941397 -0.810264 0.454176 12 6 0 -1.773151 -2.209875 0.821209 13 1 0 -0.774166 -2.312197 1.262893 14 1 0 -2.563974 -2.365215 1.561438 15 1 0 -1.891626 -2.860852 -0.051578 16 6 0 1.349038 0.253587 0.341051 17 8 0 1.389633 -0.434477 1.334348 18 8 0 2.423548 0.278794 -0.531307 19 6 0 3.480836 -0.704535 -0.328741 20 1 0 3.113769 -1.677008 -0.671678 21 1 0 4.284564 -0.324129 -0.967855 22 1 0 3.774159 -0.743059 0.725091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503034 0.000000 3 C 2.143218 1.697981 0.000000 4 C 1.346566 2.107142 1.507628 0.000000 5 H 1.065571 2.328369 3.201020 2.235323 0.000000 6 H 2.232149 1.101828 2.409255 2.981523 2.796818 7 H 2.732835 2.250012 1.113693 2.213310 3.688289 8 H 2.234301 3.166116 2.319109 1.067543 2.869421 9 C 2.608984 1.495638 2.481434 3.028269 3.321212 10 O 3.728401 2.389682 3.128461 4.037415 4.461926 11 O 2.789841 2.380714 3.121410 3.128281 3.320144 12 C 4.209108 3.701407 4.166127 4.330394 4.745587 13 H 4.481083 3.992330 3.995172 4.264499 5.171957 14 H 4.604775 4.388527 4.936081 4.803922 4.946950 15 H 4.834965 4.044092 4.677934 5.081999 5.367624 16 C 3.473804 2.939375 1.528689 2.571413 4.529637 17 O 4.036850 3.710224 2.498884 3.060888 5.022205 18 O 4.499455 3.736044 2.362063 3.668919 5.561049 19 C 5.833247 5.042267 3.735526 4.944500 6.898554 20 H 6.084430 5.120592 4.096324 5.357539 7.135474 21 H 6.498631 5.672819 4.356755 5.626920 7.557310 22 H 6.101466 5.532786 4.096446 5.054096 7.148730 6 7 8 9 10 6 H 0.000000 7 H 2.490596 0.000000 8 H 4.044030 2.927996 0.000000 9 C 2.162542 3.280350 3.944751 0.000000 10 O 2.674269 3.734227 4.946326 1.209824 0.000000 11 O 3.271730 4.133565 3.798396 1.368382 2.270769 12 C 4.531696 5.196818 4.839697 2.395758 2.695684 13 H 4.901931 5.032136 4.628072 2.816599 3.024856 14 H 5.246376 6.006033 5.187572 3.225226 3.683399 15 H 4.670786 5.601849 5.715323 2.570761 2.408147 16 C 3.683573 2.144044 2.952397 3.029997 3.333247 17 O 4.609691 3.285845 3.151927 3.474399 3.806596 18 O 4.165656 2.343042 4.068961 3.890739 3.842482 19 C 5.497354 3.799033 5.202764 4.901087 4.637984 20 H 5.558820 4.306425 5.728577 4.677478 4.195100 21 H 5.966613 4.148435 5.897331 5.685358 5.355605 22 H 6.139551 4.295724 5.094250 5.382692 5.277840 11 12 13 14 15 11 O 0.000000 12 C 1.456686 0.000000 13 H 2.066943 1.097053 0.000000 14 H 2.007861 1.094289 1.815310 0.000000 15 H 2.112623 1.095246 1.810407 1.816459 0.000000 16 C 3.459991 4.005904 3.455580 4.864065 4.511739 17 O 3.465786 3.663134 2.865826 4.405715 4.309842 18 O 4.605428 5.063108 4.489740 6.020444 5.358008 19 C 5.479484 5.585053 4.819017 6.547546 5.795677 20 H 5.251047 5.137572 4.388858 6.139804 5.180732 21 H 6.404771 6.591866 5.875322 7.580621 6.739425 22 H 5.722368 5.738767 4.841352 6.595665 6.098310 16 17 18 19 20 16 C 0.000000 17 O 1.209016 0.000000 18 O 1.384274 2.249091 0.000000 19 C 2.431292 2.685504 1.458022 0.000000 20 H 2.804833 2.922442 2.078766 1.094553 0.000000 21 H 3.265624 3.700398 2.004363 1.095059 1.813494 22 H 2.649906 2.480400 2.108761 1.094571 1.805365 21 22 21 H 0.000000 22 H 1.817163 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2789184 0.7507984 0.6188151 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.2175768097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000256 0.000082 0.000148 Rot= 1.000000 -0.000002 0.000029 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.185847209002 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 0.9953 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=2.09D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.75D-04 Max=3.22D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.07D-05 Max=9.50D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.82D-05 Max=2.26D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.02D-06 Max=5.06D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.38D-07 Max=7.51D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.43D-07 Max=1.12D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.06D-08 Max=1.50D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.54D-09 Max=3.50D-08 NDo= 69 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 -0.000690919 -0.006259902 0.006975301 2 6 0.032569990 -0.002743553 0.008008915 3 6 -0.006636498 0.000843339 -0.005955519 4 6 0.000479254 0.011053383 0.003429415 5 1 -0.001075595 -0.002714960 0.000383297 6 1 0.003500393 0.000141558 0.000593351 7 1 0.000927804 0.000794561 0.001092839 8 1 0.000979683 0.002213874 -0.000533058 9 6 0.002611585 -0.002481382 0.000041291 10 8 -0.004470180 -0.005144811 -0.001727234 11 8 -0.002009851 -0.000667421 -0.001267434 12 6 -0.001450566 -0.000675922 0.000211196 13 1 -0.000106559 0.000048319 0.000017347 14 1 -0.000090821 -0.000041737 0.000046729 15 1 -0.000107341 -0.000126320 0.000070333 16 6 -0.008924785 -0.002389365 -0.006496509 17 8 -0.006220536 0.003882944 -0.004362425 18 8 -0.005716623 0.001234963 -0.001868757 19 6 -0.002907890 0.002301141 0.001003725 20 1 -0.000065588 0.000126684 0.000100455 21 1 -0.000252619 0.000282816 0.000124457 22 1 -0.000342335 0.000321790 0.000112286 ------------------------------------------------------------------- Cartesian Forces: Max 0.032569990 RMS 0.005207412 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt154 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001268 at pt 29 Maximum DWI gradient std dev = 0.001810970 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17711 NET REACTION COORDINATE UP TO THIS POINT = 2.65755 # OF POINTS ALONG THE PATH = 154 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.675921 1.955560 0.257675 2 6 0 -1.199853 1.044511 -0.844572 3 6 0 0.308358 1.265492 -0.150416 4 6 0 -0.509477 1.937614 0.928952 5 1 0 -2.625723 2.419820 0.387473 6 1 0 -1.328808 1.402571 -1.879357 7 1 0 0.838579 1.977342 -0.825390 8 1 0 -0.182322 2.250664 1.895138 9 6 0 -1.393423 -0.436631 -0.743048 10 8 0 -0.964701 -1.225513 -1.553630 11 8 0 -1.942317 -0.810566 0.453539 12 6 0 -1.774091 -2.210274 0.821327 13 1 0 -0.775010 -2.311866 1.263029 14 1 0 -2.564705 -2.365456 1.561757 15 1 0 -1.892481 -2.861770 -0.051065 16 6 0 1.343752 0.252251 0.337198 17 8 0 1.386623 -0.432752 1.332318 18 8 0 2.420847 0.279342 -0.532256 19 6 0 3.478967 -0.703065 -0.328123 20 1 0 3.113271 -1.676067 -0.670905 21 1 0 4.282680 -0.322019 -0.966896 22 1 0 3.771503 -0.740593 0.725944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507183 0.000000 3 C 2.140116 1.674928 0.000000 4 C 1.345930 2.102294 1.511832 0.000000 5 H 1.065132 2.332920 3.198534 2.237011 0.000000 6 H 2.234545 1.102550 2.385024 2.973916 2.802731 7 H 2.737922 2.241818 1.115103 2.212815 3.697054 8 H 2.235891 3.161675 2.322847 1.067027 2.876087 9 C 2.608415 1.497183 2.478809 3.035454 3.309977 10 O 3.729060 2.389784 3.129664 4.046704 4.451440 11 O 2.785819 2.382784 3.120948 3.135529 3.302545 12 C 4.204939 3.701161 4.166753 4.337719 4.727713 13 H 4.475858 3.985943 3.996124 4.270854 5.155636 14 H 4.600190 4.391027 4.936579 4.810490 4.927629 15 H 4.832069 4.045790 4.678446 5.089913 5.350247 16 C 3.467855 2.914478 1.528551 2.573923 4.523009 17 O 4.029649 3.689310 2.499038 3.062112 5.012865 18 O 4.496356 3.713825 2.362394 3.670395 5.558364 19 C 5.829607 5.021165 3.736250 4.945817 6.894325 20 H 6.081722 5.102425 4.097709 5.361206 7.129691 21 H 6.495527 5.651596 4.356842 5.627162 7.555000 22 H 6.096143 5.510671 4.097043 5.053790 7.143338 6 7 8 9 10 6 H 0.000000 7 H 2.477655 0.000000 8 H 4.034911 2.918599 0.000000 9 C 2.162877 3.288750 3.955799 0.000000 10 O 2.673106 3.747056 4.958823 1.209620 0.000000 11 O 3.273649 4.140227 3.814043 1.368552 2.270824 12 C 4.532617 5.203254 4.856621 2.395410 2.695420 13 H 4.896766 5.036116 4.644085 2.814833 3.024849 14 H 5.250404 6.011715 5.205330 3.225585 3.683086 15 H 4.673861 5.610282 5.731434 2.570836 2.407449 16 C 3.657722 2.140736 2.957995 3.022187 3.329860 17 O 4.588772 3.280946 3.158968 3.469267 3.806033 18 O 4.139594 2.339381 4.068764 3.886606 3.843140 19 C 5.473091 3.795195 5.203118 4.897278 4.639074 20 H 5.538089 4.306447 5.732776 4.674580 4.196672 21 H 5.941009 4.143539 5.894589 5.681671 5.356825 22 H 6.115057 4.289039 5.093856 5.378363 5.278564 11 12 13 14 15 11 O 0.000000 12 C 1.456966 0.000000 13 H 2.066829 1.097080 0.000000 14 H 2.008282 1.094253 1.815246 0.000000 15 H 2.112947 1.095231 1.810518 1.816428 0.000000 16 C 3.455628 4.002419 3.452682 4.860862 4.507890 17 O 3.463645 3.662077 2.865053 4.404654 4.308874 18 O 4.604009 5.062399 4.488976 6.019600 5.357511 19 C 5.478401 5.584580 4.818332 6.546844 5.795621 20 H 5.250947 5.137942 4.388972 6.139988 5.181471 21 H 6.403664 6.591489 5.874716 7.580001 6.739562 22 H 5.720738 5.737829 4.840263 6.594415 6.097856 16 17 18 19 20 16 C 0.000000 17 O 1.208855 0.000000 18 O 1.384492 2.247962 0.000000 19 C 2.431959 2.684779 1.458222 0.000000 20 H 2.804617 2.922336 2.079013 1.094516 0.000000 21 H 3.266151 3.699432 2.004238 1.095072 1.813443 22 H 2.651573 2.479942 2.108935 1.094551 1.805427 21 22 21 H 0.000000 22 H 1.817199 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2788639 0.7522739 0.6195348 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.3607150037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000236 0.000080 0.000145 Rot= 1.000000 0.000003 0.000030 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.188053090916 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9953 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.11D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=2.06D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.74D-04 Max=3.05D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.96D-05 Max=9.04D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.76D-05 Max=2.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.86D-06 Max=4.82D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.12D-07 Max=7.14D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.39D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.99D-08 Max=1.41D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.39D-09 Max=3.46D-08 NDo= 69 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 -0.000067662 -0.006704146 0.006160391 2 6 0.028210294 -0.002972713 0.007013913 3 6 -0.003750888 0.001985962 -0.003760573 4 6 0.000956598 0.010587977 0.003077363 5 1 -0.000905727 -0.002580677 0.000325290 6 1 0.002998319 0.000064380 0.000524766 7 1 0.000830180 0.000704156 0.000919372 8 1 0.000839763 0.002099702 -0.000486920 9 6 0.003260901 -0.002359772 0.000111648 10 8 -0.004625879 -0.005302986 -0.001869544 11 8 -0.001898160 -0.000617534 -0.001431815 12 6 -0.001544838 -0.000597149 0.000166196 13 1 -0.000119080 0.000039802 0.000019062 14 1 -0.000105172 -0.000022567 0.000038930 15 1 -0.000121374 -0.000119606 0.000067042 16 6 -0.007923199 -0.001860048 -0.005777766 17 8 -0.006554601 0.003443093 -0.004260089 18 8 -0.005751404 0.001088009 -0.002155533 19 6 -0.003041503 0.002379592 0.000964342 20 1 -0.000067107 0.000125761 0.000106707 21 1 -0.000251353 0.000281213 0.000132298 22 1 -0.000368109 0.000337550 0.000114920 ------------------------------------------------------------------- Cartesian Forces: Max 0.028210294 RMS 0.004640933 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt155 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001081 at pt 33 Maximum DWI gradient std dev = 0.002049803 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17706 NET REACTION COORDINATE UP TO THIS POINT = 2.83462 # OF POINTS ALONG THE PATH = 155 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.675737 1.950667 0.261748 2 6 0 -1.181440 1.042353 -0.839968 3 6 0 0.306626 1.267305 -0.152359 4 6 0 -0.508627 1.944922 0.930980 5 1 0 -2.632998 2.398880 0.390116 6 1 0 -1.305644 1.402838 -1.875230 7 1 0 0.845336 1.983136 -0.818415 8 1 0 -0.175813 2.267950 1.891419 9 6 0 -1.390915 -0.438278 -0.742943 10 8 0 -0.967184 -1.228370 -1.554661 11 8 0 -1.943283 -0.810885 0.452738 12 6 0 -1.775220 -2.210666 0.821430 13 1 0 -0.776073 -2.311582 1.263201 14 1 0 -2.565660 -2.365556 1.562049 15 1 0 -1.893570 -2.862744 -0.050516 16 6 0 1.338555 0.251144 0.333408 17 8 0 1.383062 -0.431073 1.330105 18 8 0 2.417801 0.279870 -0.533481 19 6 0 3.476778 -0.701361 -0.327460 20 1 0 3.112703 -1.675022 -0.669984 21 1 0 4.280587 -0.319672 -0.965751 22 1 0 3.768303 -0.737692 0.726922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511007 0.000000 3 C 2.137342 1.654614 0.000000 4 C 1.345381 2.098467 1.515727 0.000000 5 H 1.064764 2.336727 3.196268 2.238652 0.000000 6 H 2.236909 1.103243 2.363487 2.967138 2.808160 7 H 2.742921 2.234582 1.116356 2.212478 3.705697 8 H 2.237469 3.158140 2.326171 1.066562 2.882501 9 C 2.607218 1.498520 2.477791 3.043040 3.297887 10 O 3.729298 2.390162 3.133279 4.056904 4.440049 11 O 2.781048 2.384530 3.122036 3.143474 3.283630 12 C 4.199980 3.700669 4.168769 4.345707 4.708474 13 H 4.469795 3.979512 3.998060 4.277818 5.137986 14 H 4.594837 4.393131 4.938310 4.817661 4.906915 15 H 4.828445 4.047239 4.680656 5.098534 5.331566 16 C 3.461137 2.890189 1.527557 2.576443 4.515442 17 O 4.021233 3.668360 2.498179 3.063191 5.002094 18 O 4.492327 3.691862 2.361639 3.671652 5.554620 19 C 5.824846 5.000219 3.735796 4.946710 6.888815 20 H 6.078068 5.084554 4.098694 5.364804 7.122751 21 H 6.491456 5.630690 4.355740 5.626949 7.551593 22 H 6.089436 5.488502 4.095895 5.052741 7.136398 6 7 8 9 10 6 H 0.000000 7 H 2.465830 0.000000 8 H 4.026486 2.909822 0.000000 9 C 2.163113 3.296932 3.967368 0.000000 10 O 2.672186 3.760460 4.972523 1.209412 0.000000 11 O 3.275148 4.147141 3.830532 1.368795 2.270839 12 C 4.533199 5.210027 4.874524 2.395060 2.695113 13 H 4.891535 5.040505 4.661231 2.812812 3.024933 14 H 5.253887 6.017693 5.223910 3.226053 3.682689 15 H 4.676583 5.619059 5.748549 2.571021 2.406620 16 C 3.632667 2.137699 2.964493 3.013941 3.327190 17 O 4.567991 3.276231 3.167000 3.463022 3.805418 18 O 4.114049 2.335583 4.069329 3.881485 3.843920 19 C 5.449295 3.791049 5.204004 4.892471 4.640320 20 H 5.517938 4.306403 5.737783 4.670914 4.198528 21 H 5.916095 4.138307 5.892259 5.677116 5.358326 22 H 6.090814 4.281905 5.093721 5.372865 5.279321 11 12 13 14 15 11 O 0.000000 12 C 1.457245 0.000000 13 H 2.066717 1.097106 0.000000 14 H 2.008713 1.094214 1.815171 0.000000 15 H 2.113258 1.095218 1.810644 1.816389 0.000000 16 C 3.451464 3.999284 3.450178 4.857940 4.504478 17 O 3.461011 3.660662 2.864027 4.403229 4.307604 18 O 4.602328 5.061618 4.488264 6.018672 5.356976 19 C 5.477022 5.584034 4.817651 6.546057 5.795594 20 H 5.250736 5.138388 4.389190 6.140246 5.182393 21 H 6.402341 6.591106 5.874159 7.579349 6.739814 22 H 5.718632 5.736657 4.839016 6.592911 6.097299 16 17 18 19 20 16 C 0.000000 17 O 1.208638 0.000000 18 O 1.384591 2.247015 0.000000 19 C 2.432285 2.684069 1.458318 0.000000 20 H 2.804374 2.922229 2.079213 1.094482 0.000000 21 H 3.266374 3.698516 2.004066 1.095085 1.813396 22 H 2.652608 2.479359 2.109006 1.094545 1.805477 21 22 21 H 0.000000 22 H 1.817229 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2787740 0.7538111 0.6202779 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.5054281165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000210 0.000081 0.000144 Rot= 1.000000 0.000008 0.000030 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.190003589259 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9952 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=2.02D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.74D-04 Max=2.95D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.88D-05 Max=8.67D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.71D-05 Max=1.95D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.75D-06 Max=4.60D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.90D-07 Max=6.81D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.36D-07 Max=1.01D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.95D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.28D-09 Max=3.39D-08 NDo= 69 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 0.000533221 -0.007028876 0.005361964 2 6 0.023642817 -0.003115128 0.005938817 3 6 -0.001079252 0.003122005 -0.001752657 4 6 0.001389083 0.010023611 0.002658180 5 1 -0.000731078 -0.002416469 0.000291474 6 1 0.002487975 -0.000002782 0.000450870 7 1 0.000746750 0.000640465 0.000761334 8 1 0.000687523 0.001976374 -0.000439174 9 6 0.003797758 -0.002275554 0.000168260 10 8 -0.004695874 -0.005407542 -0.001989598 11 8 -0.001725414 -0.000580249 -0.001569563 12 6 -0.001634361 -0.000511907 0.000125374 13 1 -0.000132045 0.000027212 0.000022039 14 1 -0.000120777 -0.000001261 0.000030317 15 1 -0.000136173 -0.000111163 0.000063179 16 6 -0.006732987 -0.001257267 -0.004903165 17 8 -0.006802753 0.002864794 -0.004052130 18 8 -0.005681157 0.000895451 -0.002433365 19 6 -0.003114650 0.002415140 0.000902622 20 1 -0.000066666 0.000122177 0.000111376 21 1 -0.000243624 0.000273160 0.000138439 22 1 -0.000388315 0.000347810 0.000115409 ------------------------------------------------------------------- Cartesian Forces: Max 0.023642817 RMS 0.004093919 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt156 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000832 at pt 33 Maximum DWI gradient std dev = 0.002249982 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17700 NET REACTION COORDINATE UP TO THIS POINT = 3.01162 # OF POINTS ALONG THE PATH = 156 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.675074 1.944896 0.265761 2 6 0 -1.164119 1.039825 -0.835587 3 6 0 0.306638 1.270253 -0.153093 4 6 0 -0.507333 1.952755 0.932936 5 1 0 -2.639668 2.376751 0.392921 6 1 0 -1.284107 1.402564 -1.871234 7 1 0 0.852250 1.989200 -0.811868 8 1 0 -0.169869 2.286412 1.887655 9 6 0 -1.387687 -0.440099 -0.742787 10 8 0 -0.970023 -1.231668 -1.555900 11 8 0 -1.944258 -0.811231 0.451754 12 6 0 -1.776576 -2.211044 0.821517 13 1 0 -0.777408 -2.311399 1.263434 14 1 0 -2.566903 -2.365460 1.562298 15 1 0 -1.894954 -2.863768 -0.049929 16 6 0 1.333647 0.250396 0.329848 17 8 0 1.378890 -0.429546 1.327739 18 8 0 2.414408 0.280343 -0.535034 19 6 0 3.474258 -0.699414 -0.326763 20 1 0 3.112072 -1.673884 -0.668902 21 1 0 4.278312 -0.317110 -0.964402 22 1 0 3.764505 -0.734326 0.728031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514331 0.000000 3 C 2.134892 1.637688 0.000000 4 C 1.344918 2.095825 1.519149 0.000000 5 H 1.064476 2.339626 3.194242 2.240143 0.000000 6 H 2.239135 1.103875 2.345204 2.961326 2.813002 7 H 2.747839 2.228816 1.117392 2.212269 3.714189 8 H 2.238932 3.155719 2.329010 1.066161 2.888303 9 C 2.605372 1.499589 2.478665 3.051036 3.285108 10 O 3.729089 2.390858 3.139640 4.068038 4.427901 11 O 2.775480 2.385848 3.124891 3.152128 3.263478 12 C 4.194163 3.699898 4.172418 4.354379 4.687909 13 H 4.462869 3.973177 4.001241 4.285461 5.119039 14 H 4.588631 4.394726 4.941478 4.825443 4.884803 15 H 4.824029 4.048384 4.684845 5.107877 5.311662 16 C 3.453671 2.867102 1.525807 2.578943 4.506950 17 O 4.011543 3.647729 2.496378 3.064158 4.989790 18 O 4.487301 3.670558 2.359766 3.672664 5.549748 19 C 5.818856 4.979799 3.734109 4.947111 6.881920 20 H 6.073379 5.067327 4.099325 5.368285 7.114606 21 H 6.486353 5.610518 4.353406 5.626239 7.547029 22 H 6.081197 5.466612 4.092868 5.050841 7.127730 6 7 8 9 10 6 H 0.000000 7 H 2.455691 0.000000 8 H 4.018950 2.901808 0.000000 9 C 2.163221 3.305085 3.979469 0.000000 10 O 2.671566 3.774687 4.987505 1.209205 0.000000 11 O 3.276119 4.154469 3.847813 1.369102 2.270809 12 C 4.533387 5.217349 4.893391 2.394688 2.694775 13 H 4.886349 5.045574 4.679597 2.810539 3.025154 14 H 5.256682 6.024146 5.243238 3.226605 3.682208 15 H 4.678875 5.628409 5.766672 2.571292 2.405659 16 C 3.609001 2.135111 2.971984 3.005493 3.325576 17 O 4.547704 3.271942 3.176255 3.455595 3.804756 18 O 4.089477 2.331773 4.070899 3.875322 3.844831 19 C 5.426393 3.786674 5.205619 4.886597 4.641736 20 H 5.498775 4.306440 5.743785 4.666425 4.200693 21 H 5.892379 4.132824 5.890575 5.671665 5.360159 22 H 6.067204 4.274356 5.094006 5.366094 5.280099 11 12 13 14 15 11 O 0.000000 12 C 1.457504 0.000000 13 H 2.066607 1.097131 0.000000 14 H 2.009134 1.094174 1.815084 0.000000 15 H 2.113533 1.095208 1.810785 1.816342 0.000000 16 C 3.447691 3.996738 3.448323 4.855504 4.501790 17 O 3.457795 3.658820 2.862713 4.401370 4.305980 18 O 4.600354 5.060789 4.487683 6.017684 5.356432 19 C 5.475300 5.583443 4.817042 6.545218 5.795646 20 H 5.250382 5.138946 4.389579 6.140625 5.183557 21 H 6.400783 6.590763 5.873734 7.578714 6.740248 22 H 5.715962 5.735243 4.837643 6.591155 6.096657 16 17 18 19 20 16 C 0.000000 17 O 1.208369 0.000000 18 O 1.384543 2.246366 0.000000 19 C 2.432179 2.683425 1.458281 0.000000 20 H 2.804131 2.922134 2.079341 1.094454 0.000000 21 H 3.266220 3.697728 2.003858 1.095099 1.813359 22 H 2.652791 2.478649 2.108945 1.094556 1.805507 21 22 21 H 0.000000 22 H 1.817249 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2786073 0.7553920 0.6210293 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.6471189940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000177 0.000087 0.000145 Rot= 1.000000 0.000012 0.000031 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.191716942710 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9952 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=1.98D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.74D-04 Max=2.99D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.83D-05 Max=8.39D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.68D-05 Max=1.84D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.66D-06 Max=4.42D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.74D-07 Max=6.54D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.34D-07 Max=9.61D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.91D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.19D-09 Max=3.30D-08 NDo= 69 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 0.001054768 -0.007190130 0.004634882 2 6 0.019280733 -0.003142673 0.004911178 3 6 0.001086939 0.004152909 -0.000129766 4 6 0.001745394 0.009385089 0.002199021 5 1 -0.000563554 -0.002228713 0.000281661 6 1 0.002000510 -0.000055154 0.000381092 7 1 0.000672804 0.000598910 0.000623344 8 1 0.000535105 0.001845255 -0.000393392 9 6 0.004179902 -0.002228798 0.000196789 10 8 -0.004666289 -0.005446901 -0.002076243 11 8 -0.001489518 -0.000558774 -0.001670008 12 6 -0.001718299 -0.000429457 0.000093325 13 1 -0.000145124 0.000010629 0.000026404 14 1 -0.000137230 0.000020992 0.000021472 15 1 -0.000151289 -0.000101908 0.000059281 16 6 -0.005441400 -0.000599807 -0.003920429 17 8 -0.006936456 0.002180921 -0.003754881 18 8 -0.005504347 0.000668508 -0.002672870 19 6 -0.003109486 0.002394389 0.000820428 20 1 -0.000063837 0.000115678 0.000113673 21 1 -0.000229421 0.000258593 0.000141849 22 1 -0.000399904 0.000350442 0.000113190 ------------------------------------------------------------------- Cartesian Forces: Max 0.019280733 RMS 0.003615028 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt157 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000553 at pt 33 Maximum DWI gradient std dev = 0.002325237 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17696 NET REACTION COORDINATE UP TO THIS POINT = 3.18858 # OF POINTS ALONG THE PATH = 157 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.673911 1.938294 0.269695 2 6 0 -1.148241 1.036984 -0.831502 3 6 0 0.308341 1.274448 -0.152668 4 6 0 -0.505579 1.961032 0.934734 5 1 0 -2.645536 2.353789 0.396103 6 1 0 -1.264736 1.401777 -1.867407 7 1 0 0.859284 1.995674 -0.805807 8 1 0 -0.164710 2.305891 1.883875 9 6 0 -1.383759 -0.442127 -0.742599 10 8 0 -0.973185 -1.235412 -1.557352 11 8 0 -1.945182 -0.811613 0.450585 12 6 0 -1.778187 -2.211403 0.821593 13 1 0 -0.779064 -2.311391 1.263752 14 1 0 -2.568492 -2.365110 1.562485 15 1 0 -1.896688 -2.864829 -0.049303 16 6 0 1.329261 0.250163 0.326730 17 8 0 1.374115 -0.428303 1.325280 18 8 0 2.410715 0.280719 -0.536934 19 6 0 3.471446 -0.697255 -0.326056 20 1 0 3.111400 -1.672682 -0.667667 21 1 0 4.275917 -0.314395 -0.962855 22 1 0 3.760134 -0.730532 0.729249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517011 0.000000 3 C 2.132698 1.624449 0.000000 4 C 1.344541 2.094390 1.521942 0.000000 5 H 1.064271 2.341556 3.192415 2.241383 0.000000 6 H 2.241089 1.104420 2.330475 2.956532 2.817164 7 H 2.752648 2.224838 1.118167 2.212134 3.722445 8 H 2.240178 3.154479 2.331343 1.065828 2.893141 9 C 2.602947 1.500381 2.481502 3.059383 3.271983 10 O 3.728474 2.391920 3.148784 4.080000 4.415326 11 O 2.769169 2.386666 3.129526 3.161395 3.242412 12 C 4.187535 3.698861 4.177791 4.363662 4.666295 13 H 4.455191 3.967115 4.005863 4.293792 5.099063 14 H 4.581578 4.395740 4.946140 4.833755 4.861521 15 H 4.818856 4.049216 4.691104 5.117856 5.290853 16 C 3.445589 2.845805 1.523569 2.581353 4.497674 17 O 4.000687 3.627817 2.493905 3.065077 4.976043 18 O 4.481336 3.650325 2.356934 3.673423 5.543812 19 C 5.811689 4.960299 3.731342 4.947000 6.873707 20 H 6.067700 5.051106 4.099749 5.371602 7.105377 21 H 6.480296 5.591509 4.349999 5.625045 7.541385 22 H 6.071463 5.445383 4.088105 5.048074 7.117347 6 7 8 9 10 6 H 0.000000 7 H 2.447687 0.000000 8 H 4.012431 2.894683 0.000000 9 C 2.163179 3.313323 3.991999 0.000000 10 O 2.671310 3.789813 5.003649 1.209004 0.000000 11 O 3.276460 4.162260 3.865649 1.369454 2.270724 12 C 4.533147 5.225341 4.913014 2.394286 2.694432 13 H 4.881358 5.051542 4.699073 2.808069 3.025565 14 H 5.258647 6.031160 5.263052 3.227207 3.681657 15 H 4.680683 5.638455 5.785609 2.571622 2.404593 16 C 3.587377 2.133150 2.980381 2.997200 3.325351 17 O 4.528353 3.268371 3.186821 3.447054 3.804052 18 O 4.066432 2.328155 4.073629 3.868182 3.845866 19 C 5.404916 3.782250 5.208101 4.879714 4.643323 20 H 5.481080 4.306732 5.750853 4.661151 4.203163 21 H 5.870460 4.127284 5.889732 5.665400 5.362348 22 H 6.044724 4.266559 5.094843 5.358092 5.280886 11 12 13 14 15 11 O 0.000000 12 C 1.457719 0.000000 13 H 2.066496 1.097155 0.000000 14 H 2.009524 1.094134 1.814988 0.000000 15 H 2.113749 1.095202 1.810936 1.816287 0.000000 16 C 3.444515 3.995051 3.447406 4.853784 4.500147 17 O 3.453947 3.656523 2.861117 4.399050 4.303986 18 O 4.598067 5.059957 4.487337 6.016683 5.355929 19 C 5.473217 5.582866 4.816613 6.544401 5.795847 20 H 5.249852 5.139667 4.390221 6.141189 5.185030 21 H 6.398993 6.590529 5.873552 7.578174 6.740946 22 H 5.712693 5.733629 4.836231 6.589206 6.095983 16 17 18 19 20 16 C 0.000000 17 O 1.208068 0.000000 18 O 1.384338 2.246128 0.000000 19 C 2.431601 2.682917 1.458098 0.000000 20 H 2.803957 2.922067 2.079380 1.094436 0.000000 21 H 3.265660 3.697160 2.003634 1.095111 1.813334 22 H 2.651966 2.477838 2.108739 1.094586 1.805513 21 22 21 H 0.000000 22 H 1.817256 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2783178 0.7569856 0.6217661 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.7802235611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000138 0.000094 0.000147 Rot= 1.000000 0.000016 0.000030 -0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.193227957230 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=1.94D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.74D-04 Max=3.01D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.80D-05 Max=8.22D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.66D-05 Max=1.77D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.60D-06 Max=4.29D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.62D-07 Max=6.31D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.33D-07 Max=9.22D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.89D-08 Max=1.36D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.12D-09 Max=3.23D-08 NDo= 69 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 0.001446382 -0.007157801 0.004031750 2 6 0.015495710 -0.003055594 0.004039292 3 6 0.002568716 0.004969674 0.000978396 4 6 0.001993573 0.008711198 0.001740206 5 1 -0.000416265 -0.002028916 0.000290493 6 1 0.001567649 -0.000089717 0.000323037 7 1 0.000603292 0.000570965 0.000505917 8 1 0.000397497 0.001708584 -0.000353131 9 6 0.004385924 -0.002207672 0.000188591 10 8 -0.004534875 -0.005410744 -0.002120976 11 8 -0.001197432 -0.000552325 -0.001725446 12 6 -0.001795776 -0.000360577 0.000073497 13 1 -0.000157883 -0.000009228 0.000032059 14 1 -0.000153864 0.000042712 0.000013055 15 1 -0.000166093 -0.000093009 0.000055906 16 6 -0.004177264 0.000074060 -0.002912000 17 8 -0.006936396 0.001460066 -0.003408698 18 8 -0.005235615 0.000429346 -0.002837941 19 6 -0.003018142 0.002309926 0.000723624 20 1 -0.000058697 0.000106488 0.000112901 21 1 -0.000210145 0.000238686 0.000141518 22 1 -0.000400294 0.000343877 0.000107950 ------------------------------------------------------------------- Cartesian Forces: Max 0.015495710 RMS 0.003226531 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt158 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000310 at pt 33 Maximum DWI gradient std dev = 0.002277989 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17695 NET REACTION COORDINATE UP TO THIS POINT = 3.36553 # OF POINTS ALONG THE PATH = 158 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.672293 1.931025 0.273558 2 6 0 -1.133944 1.033931 -0.827718 3 6 0 0.311431 1.279845 -0.151323 4 6 0 -0.503415 1.969623 0.936303 5 1 0 -2.650499 2.330475 0.399843 6 1 0 -1.247859 1.400577 -1.863739 7 1 0 0.866306 2.002594 -0.800309 8 1 0 -0.160436 2.326052 1.880096 9 6 0 -1.379231 -0.444379 -0.742413 10 8 0 -0.976593 -1.239552 -1.559000 11 8 0 -1.945976 -0.812042 0.449250 12 6 0 -1.780069 -2.211746 0.821664 13 1 0 -0.781071 -2.311640 1.264185 14 1 0 -2.570476 -2.364462 1.562598 15 1 0 -1.898808 -2.865919 -0.048637 16 6 0 1.325569 0.250579 0.324239 17 8 0 1.368814 -0.427449 1.322791 18 8 0 2.406808 0.280960 -0.539153 19 6 0 3.468428 -0.694952 -0.325367 20 1 0 3.110718 -1.671462 -0.666315 21 1 0 4.273488 -0.311617 -0.961152 22 1 0 3.755304 -0.726416 0.730537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519015 0.000000 3 C 2.130663 1.614650 0.000000 4 C 1.344246 2.094005 1.524040 0.000000 5 H 1.064140 2.342621 3.190711 2.242314 0.000000 6 H 2.242668 1.104874 2.319123 2.952668 2.820623 7 H 2.757317 2.222625 1.118676 2.212022 3.730387 8 H 2.241143 3.154291 2.333211 1.065562 2.896822 9 C 2.600121 1.500947 2.486096 3.067987 3.258939 10 O 3.727577 2.393378 3.160367 4.092583 4.402740 11 O 2.762279 2.386976 3.135692 3.171098 3.220901 12 C 4.180262 3.697615 4.184768 4.373424 4.644067 13 H 4.447002 3.961492 4.011980 4.302768 5.078492 14 H 4.573791 4.396170 4.952160 4.842446 4.837441 15 H 4.813085 4.049791 4.699262 5.128323 5.269600 16 C 3.437098 2.826632 1.521191 2.583586 4.487850 17 O 3.988938 3.608895 2.491169 3.066034 4.961134 18 O 4.474627 3.631413 2.353463 3.673956 5.537019 19 C 5.803575 4.941986 3.727833 4.946444 6.864430 20 H 6.061227 5.036106 4.100175 5.374741 7.095337 21 H 6.473505 5.573923 4.345856 5.623450 7.534888 22 H 6.060498 5.425102 4.082036 5.044567 7.105509 6 7 8 9 10 6 H 0.000000 7 H 2.441927 0.000000 8 H 4.006906 2.888493 0.000000 9 C 2.162983 3.321666 4.004785 0.000000 10 O 2.671467 3.805707 5.020660 1.208814 0.000000 11 O 3.276121 4.170432 3.883698 1.369830 2.270580 12 C 4.532496 5.234001 4.933062 2.393866 2.694122 13 H 4.876716 5.058518 4.719399 2.805511 3.026214 14 H 5.259717 6.038707 5.282994 3.227826 3.681067 15 H 4.682021 5.649185 5.805042 2.571992 2.403486 16 C 3.568232 2.131921 2.989396 2.989424 3.326714 17 O 4.510281 3.265758 3.198588 3.437602 3.803310 18 O 4.045326 2.324946 4.077488 3.860249 3.847004 19 C 5.385276 3.778011 5.211448 4.872013 4.645067 20 H 5.465203 4.307439 5.758887 4.655230 4.205894 21 H 5.850773 4.121933 5.889794 5.658507 5.364870 22 H 6.023788 4.258791 5.096280 5.349073 5.281679 11 12 13 14 15 11 O 0.000000 12 C 1.457872 0.000000 13 H 2.066378 1.097178 0.000000 14 H 2.009864 1.094097 1.814885 0.000000 15 H 2.113889 1.095201 1.811094 1.816225 0.000000 16 C 3.442063 3.994429 3.447666 4.852952 4.499801 17 O 3.449467 3.653808 2.859304 4.396309 4.301664 18 O 4.595467 5.059184 4.487335 6.015727 5.355537 19 C 5.470787 5.582389 4.816493 6.543702 5.796284 20 H 5.249118 5.140602 4.391205 6.142009 5.186869 21 H 6.396982 6.590483 5.873737 7.577818 6.741986 22 H 5.708857 5.731917 4.834917 6.587186 6.095373 16 17 18 19 20 16 C 0.000000 17 O 1.207766 0.000000 18 O 1.383997 2.246355 0.000000 19 C 2.430610 2.682604 1.457788 0.000000 20 H 2.803961 2.922044 2.079329 1.094428 0.000000 21 H 3.264739 3.696883 2.003428 1.095120 1.813323 22 H 2.650134 2.476991 2.108403 1.094633 1.805491 21 22 21 H 0.000000 22 H 1.817246 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2778689 0.7585587 0.6224646 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.9000288555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000095 0.000102 0.000150 Rot= 1.000000 0.000019 0.000028 -0.000022 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.194575470290 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.11D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=1.91D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.74D-04 Max=3.01D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.79D-05 Max=8.13D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.65D-05 Max=1.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.56D-06 Max=4.20D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.58D-07 Max=6.12D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.32D-07 Max=8.90D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.88D-08 Max=1.36D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.07D-09 Max=3.16D-08 NDo= 69 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 0.001684985 -0.006936207 0.003577874 2 6 0.012470893 -0.002884275 0.003370289 3 6 0.003381499 0.005499075 0.001575695 4 6 0.002118712 0.008042668 0.001320113 5 1 -0.000297823 -0.001830886 0.000308983 6 1 0.001210368 -0.000106919 0.000279666 7 1 0.000535550 0.000546924 0.000406068 8 1 0.000286539 0.001569904 -0.000320704 9 6 0.004426095 -0.002192200 0.000145512 10 8 -0.004314312 -0.005294776 -0.002122122 11 8 -0.000865550 -0.000556096 -0.001733906 12 6 -0.001865952 -0.000313410 0.000066465 13 1 -0.000169909 -0.000031165 0.000038630 14 1 -0.000169929 0.000062590 0.000005544 15 1 -0.000179975 -0.000085398 0.000053349 16 6 -0.003065948 0.000710410 -0.001973271 17 8 -0.006803260 0.000789207 -0.003065912 18 8 -0.004902302 0.000205360 -0.002898701 19 6 -0.002850441 0.002166084 0.000620883 20 1 -0.000052047 0.000095407 0.000108790 21 1 -0.000188491 0.000215719 0.000136892 22 1 -0.000388702 0.000327984 0.000099864 ------------------------------------------------------------------- Cartesian Forces: Max 0.012470893 RMS 0.002918125 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt159 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000148 at pt 33 Maximum DWI gradient std dev = 0.002226919 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17700 NET REACTION COORDINATE UP TO THIS POINT = 3.54253 # OF POINTS ALONG THE PATH = 159 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.670324 1.923313 0.277401 2 6 0 -1.121118 1.030766 -0.824178 3 6 0 0.315483 1.286257 -0.149392 4 6 0 -0.500933 1.978403 0.937604 5 1 0 -2.654586 2.307218 0.404247 6 1 0 -1.233448 1.399110 -1.860169 7 1 0 0.873163 2.009898 -0.795447 8 1 0 -0.156982 2.346538 1.876297 9 6 0 -1.374246 -0.446844 -0.742267 10 8 0 -0.980149 -1.244011 -1.560813 11 8 0 -1.946563 -0.812521 0.447782 12 6 0 -1.782231 -2.212087 0.821741 13 1 0 -0.783452 -2.312220 1.264757 14 1 0 -2.572886 -2.363493 1.562630 15 1 0 -1.901337 -2.867036 -0.047929 16 6 0 1.322613 0.251718 0.322466 17 8 0 1.363103 -0.427026 1.320310 18 8 0 2.402779 0.281051 -0.541614 19 6 0 3.465306 -0.692590 -0.324720 20 1 0 3.110055 -1.670269 -0.664894 21 1 0 4.271088 -0.308856 -0.959357 22 1 0 3.750184 -0.722127 0.731842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520442 0.000000 3 C 2.128714 1.607617 0.000000 4 C 1.344016 2.094402 1.525504 0.000000 5 H 1.064069 2.343050 3.189073 2.242947 0.000000 6 H 2.243848 1.105247 2.310558 2.949524 2.823450 7 H 2.761853 2.221865 1.118951 2.211922 3.738005 8 H 2.241828 3.154898 2.334703 1.065350 2.899396 9 C 2.597120 1.501371 2.492053 3.076762 3.246325 10 O 3.726569 2.395227 3.173803 4.105568 4.390493 11 O 2.755018 2.386829 3.142983 3.181042 3.199369 12 C 4.172572 3.696243 4.193079 4.383532 4.621625 13 H 4.438598 3.956415 4.019516 4.312341 5.057749 14 H 4.565429 4.396076 4.959271 4.851362 4.812907 15 H 4.806937 4.050205 4.708973 5.139132 5.248309 16 C 3.428402 2.809543 1.518958 2.585567 4.477709 17 O 3.976611 3.591008 2.488548 3.067113 4.945411 18 O 4.467436 3.613830 2.349698 3.674320 5.529642 19 C 5.794843 4.924906 3.723971 4.945575 6.854438 20 H 6.054236 5.022328 4.100782 5.377735 7.084811 21 H 6.466261 5.557764 4.341340 5.621583 7.527829 22 H 6.048701 5.405869 4.075212 5.040555 7.092625 6 7 8 9 10 6 H 0.000000 7 H 2.438136 0.000000 8 H 4.002196 2.883183 0.000000 9 C 2.162654 3.330054 4.017661 0.000000 10 O 2.672052 3.822104 5.038192 1.208637 0.000000 11 O 3.275131 4.178819 3.901655 1.370213 2.270373 12 C 4.531505 5.243240 4.953239 2.393461 2.693895 13 H 4.872537 5.066509 4.740303 2.803000 3.027144 14 H 5.259927 6.046680 5.302770 3.228441 3.680482 15 H 4.682978 5.660487 5.824669 2.572403 2.402418 16 C 3.551599 2.131416 2.998644 2.982398 3.329664 17 O 4.493584 3.264210 3.211299 3.427492 3.802521 18 O 4.026263 2.322298 4.082268 3.851755 3.848219 19 C 5.367598 3.774153 5.215530 4.863744 4.646942 20 H 5.451219 4.308637 5.767662 4.648840 4.208817 21 H 5.833398 4.116962 5.890659 5.651192 5.367659 22 H 6.004561 4.251331 5.098277 5.339341 5.282488 11 12 13 14 15 11 O 0.000000 12 C 1.457955 0.000000 13 H 2.066245 1.097200 0.000000 14 H 2.010144 1.094064 1.814781 0.000000 15 H 2.113955 1.095203 1.811251 1.816159 0.000000 16 C 3.440323 3.994955 3.449231 4.853066 4.500852 17 O 3.444387 3.650772 2.857401 4.393249 4.299104 18 O 4.592558 5.058535 4.487772 6.014873 5.355333 19 C 5.468041 5.582104 4.816802 6.543223 5.797042 20 H 5.248159 5.141800 4.392613 6.143146 5.189118 21 H 6.394756 6.590695 5.874396 7.577726 6.743428 22 H 5.704541 5.730242 4.833865 6.585249 6.094946 16 17 18 19 20 16 C 0.000000 17 O 1.207487 0.000000 18 O 1.383566 2.247011 0.000000 19 C 2.429342 2.682518 1.457390 0.000000 20 H 2.804258 2.922076 2.079203 1.094430 0.000000 21 H 3.263559 3.696920 2.003267 1.095126 1.813326 22 H 2.647463 2.476193 2.107974 1.094692 1.805439 21 22 21 H 0.000000 22 H 1.817220 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2772444 0.7600881 0.6231078 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.0042410432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000052 0.000108 0.000152 Rot= 1.000000 0.000021 0.000026 -0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.195791285929 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=1.89D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.74D-04 Max=3.00D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.80D-05 Max=8.10D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.64D-05 Max=1.71D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.54D-06 Max=4.14D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.55D-07 Max=5.96D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.31D-07 Max=8.62D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.88D-08 Max=1.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.04D-09 Max=3.09D-08 NDo= 69 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 0.001783144 -0.006565696 0.003260201 2 6 0.010171483 -0.002669574 0.002888534 3 6 0.003685714 0.005733524 0.001779031 4 6 0.002131888 0.007406949 0.000959606 5 1 -0.000208922 -0.001645552 0.000328526 6 1 0.000932228 -0.000110429 0.000249414 7 1 0.000470031 0.000519640 0.000320041 8 1 0.000205989 0.001433526 -0.000296454 9 6 0.004335147 -0.002164088 0.000078844 10 8 -0.004026936 -0.005102583 -0.002085137 11 8 -0.000514641 -0.000563898 -0.001698752 12 6 -0.001928029 -0.000290207 0.000069563 13 1 -0.000180936 -0.000053950 0.000045579 14 1 -0.000184813 0.000079842 -0.000000955 15 1 -0.000192531 -0.000079349 0.000051467 16 6 -0.002178662 0.001255181 -0.001178615 17 8 -0.006557737 0.000239285 -0.002766268 18 8 -0.004532005 0.000019467 -0.002844417 19 6 -0.002631233 0.001978055 0.000520415 20 1 -0.000045214 0.000083540 0.000101636 21 1 -0.000167340 0.000192088 0.000128148 22 1 -0.000366626 0.000304229 0.000089594 ------------------------------------------------------------------- Cartesian Forces: Max 0.010171483 RMS 0.002663898 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt160 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000063 at pt 27 Maximum DWI gradient std dev = 0.002256834 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17706 NET REACTION COORDINATE UP TO THIS POINT = 3.71958 # OF POINTS ALONG THE PATH = 160 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.668118 1.915358 0.281294 2 6 0 -1.109512 1.027560 -0.820795 3 6 0 0.320109 1.293440 -0.147183 4 6 0 -0.498234 1.987294 0.938628 5 1 0 -2.657922 2.284239 0.409348 6 1 0 -1.221205 1.397512 -1.856616 7 1 0 0.879742 2.017461 -0.791277 8 1 0 -0.154167 2.367090 1.872428 9 6 0 -1.368938 -0.449502 -0.742195 10 8 0 -0.983769 -1.248705 -1.562761 11 8 0 -1.946879 -0.813056 0.446220 12 6 0 -1.784681 -2.212446 0.821834 13 1 0 -0.786225 -2.313198 1.265490 14 1 0 -2.575750 -2.362193 1.562577 15 1 0 -1.904295 -2.868186 -0.047176 16 6 0 1.320323 0.253575 0.321395 17 8 0 1.357093 -0.427007 1.317837 18 8 0 2.398705 0.281002 -0.544219 19 6 0 3.462164 -0.690245 -0.324128 20 1 0 3.109419 -1.669134 -0.663458 21 1 0 4.268748 -0.306165 -0.957539 22 1 0 3.744942 -0.717807 0.733116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521455 0.000000 3 C 2.126833 1.602579 0.000000 4 C 1.343834 2.095309 1.526468 0.000000 5 H 1.064041 2.343089 3.187488 2.243338 0.000000 6 H 2.244673 1.105561 2.304049 2.946849 2.825780 7 H 2.766301 2.222140 1.119041 2.211855 3.745362 8 H 2.242279 3.156022 2.335913 1.065181 2.901079 9 C 2.594148 1.501730 2.498953 3.085655 3.234328 10 O 3.725609 2.397438 3.188489 4.118784 4.378778 11 O 2.747572 2.386290 3.150982 3.191081 3.178078 12 C 4.164677 3.694824 4.202425 4.393905 4.599226 13 H 4.430244 3.951932 4.028332 4.322500 5.037128 14 H 4.556636 4.395537 4.967186 4.860393 4.788113 15 H 4.800621 4.050556 4.719863 5.150194 5.227222 16 C 3.419636 2.794235 1.517008 2.587259 4.467412 17 O 3.963962 3.574025 2.486274 3.068369 4.929154 18 O 4.460004 3.597420 2.345897 3.674578 5.521931 19 C 5.785801 4.908947 3.720058 4.944545 6.844049 20 H 6.046982 5.009620 4.101663 5.380642 7.074058 21 H 6.458811 5.542851 4.336723 5.619566 7.520461 22 H 6.036466 5.387641 4.068111 5.036303 7.079109 6 7 8 9 10 6 H 0.000000 7 H 2.435829 0.000000 8 H 3.998052 2.878635 0.000000 9 C 2.162226 3.338394 4.030523 0.000000 10 O 2.673049 3.838711 5.055960 1.208473 0.000000 11 O 3.273571 4.187244 3.919338 1.370590 2.270104 12 C 4.530276 5.252941 4.973376 2.393115 2.693798 13 H 4.868893 5.075465 4.761614 2.800663 3.028394 14 H 5.259378 6.054951 5.322235 3.229049 3.679945 15 H 4.683681 5.672221 5.844308 2.572875 2.401475 16 C 3.537187 2.131536 3.007785 2.976183 3.334026 17 O 4.478129 3.263687 3.224664 3.416940 3.801666 18 O 4.009081 2.320254 4.087677 3.842910 3.849488 19 C 5.351747 3.770783 5.220155 4.855129 4.648915 20 H 5.438957 4.310311 5.776921 4.642131 4.211852 21 H 5.818113 4.112449 5.892129 5.643617 5.370625 22 H 5.986978 4.244389 5.100752 5.329193 5.283333 11 12 13 14 15 11 O 0.000000 12 C 1.457974 0.000000 13 H 2.066094 1.097221 0.000000 14 H 2.010363 1.094036 1.814679 0.000000 15 H 2.113956 1.095207 1.811404 1.816090 0.000000 16 C 3.439170 3.996592 3.452127 4.854087 4.503265 17 O 3.438747 3.647541 2.855568 4.390000 4.296425 18 O 4.589339 5.058072 4.488730 6.014172 5.355394 19 C 5.465004 5.582088 4.817642 6.543048 5.798190 20 H 5.246942 5.143295 4.394508 6.144648 5.191807 21 H 6.392300 6.591212 5.875610 7.577954 6.745307 22 H 5.699843 5.728747 4.833236 6.583552 6.094823 16 17 18 19 20 16 C 0.000000 17 O 1.207245 0.000000 18 O 1.383093 2.247995 0.000000 19 C 2.427958 2.682660 1.456951 0.000000 20 H 2.804926 2.922166 2.079029 1.094439 0.000000 21 H 3.262237 3.697252 2.003162 1.095128 1.813343 22 H 2.644215 2.475537 2.107500 1.094755 1.805362 21 22 21 H 0.000000 22 H 1.817178 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2764499 0.7615646 0.6236886 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.0930709444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= 0.000014 0.000111 0.000153 Rot= 1.000000 0.000021 0.000023 -0.000022 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.196896750118 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.88D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.74D-04 Max=2.97D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.81D-05 Max=8.10D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.64D-05 Max=1.70D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.53D-06 Max=4.10D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.55D-07 Max=5.82D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.31D-07 Max=8.38D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.87D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.02D-09 Max=3.03D-08 NDo= 69 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 0.001776507 -0.006102939 0.003041059 2 6 0.008441737 -0.002442891 0.002547504 3 6 0.003669529 0.005718788 0.001737580 4 6 0.002061966 0.006813756 0.000660564 5 1 -0.000144375 -0.001478015 0.000343791 6 1 0.000722876 -0.000105122 0.000228572 7 1 0.000408616 0.000486208 0.000245486 8 1 0.000152122 0.001303354 -0.000279178 9 6 0.004154247 -0.002113678 0.000003525 10 8 -0.003695936 -0.004843463 -0.002019009 11 8 -0.000163869 -0.000571034 -0.001625857 12 6 -0.001981241 -0.000287818 0.000078236 13 1 -0.000190842 -0.000076634 0.000052343 14 1 -0.000198114 0.000094181 -0.000006661 15 1 -0.000203581 -0.000074512 0.000049784 16 6 -0.001521699 0.001670662 -0.000562623 17 8 -0.006230356 -0.000156574 -0.002522975 18 8 -0.004143169 -0.000115350 -0.002685934 19 6 -0.002389176 0.001764894 0.000427515 20 1 -0.000039562 0.000071896 0.000092148 21 1 -0.000148617 0.000169335 0.000116098 22 1 -0.000337063 0.000274956 0.000078030 ------------------------------------------------------------------- Cartesian Forces: Max 0.008441737 RMS 0.002440896 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt161 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 26 Maximum DWI gradient std dev = 0.002360602 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17711 NET REACTION COORDINATE UP TO THIS POINT = 3.89669 # OF POINTS ALONG THE PATH = 161 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.665766 1.907303 0.285304 2 6 0 -1.098867 1.024351 -0.817486 3 6 0 0.325029 1.301165 -0.144915 4 6 0 -0.495403 1.996261 0.939384 5 1 0 -2.660654 2.261601 0.415134 6 1 0 -1.210743 1.395888 -1.853011 7 1 0 0.885986 2.025145 -0.787824 8 1 0 -0.151784 2.387577 1.868421 9 6 0 -1.363405 -0.452327 -0.742215 10 8 0 -0.987383 -1.253558 -1.564819 11 8 0 -1.946871 -0.813648 0.444598 12 6 0 -1.787434 -2.212849 0.821948 13 1 0 -0.789416 -2.314637 1.266400 14 1 0 -2.579097 -2.360559 1.562434 15 1 0 -1.907708 -2.869375 -0.046380 16 6 0 1.318570 0.256086 0.320936 17 8 0 1.350868 -0.427316 1.315352 18 8 0 2.394642 0.280837 -0.546868 19 6 0 3.459052 -0.687974 -0.323601 20 1 0 3.108796 -1.668074 -0.662051 21 1 0 4.266462 -0.303575 -0.955763 22 1 0 3.739715 -0.713577 0.734321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522210 0.000000 3 C 2.125031 1.598892 0.000000 4 C 1.343683 2.096513 1.527079 0.000000 5 H 1.064042 2.342930 3.185969 2.243559 0.000000 6 H 2.245213 1.105834 2.298948 2.944424 2.827753 7 H 2.770727 2.223085 1.118996 2.211858 3.752556 8 H 2.242558 3.157443 2.336913 1.065041 2.902128 9 C 2.591346 1.502074 2.506454 3.094639 3.222999 10 O 3.724809 2.399959 3.203929 4.132118 4.367654 11 O 2.740067 2.385416 3.159349 3.201118 3.157137 12 C 4.156734 3.693417 4.212554 4.404514 4.576977 13 H 4.422140 3.948061 4.038294 4.333270 5.016787 14 H 4.547514 4.394624 4.975662 4.869482 4.763121 15 H 4.794288 4.050917 4.731619 5.161468 5.206423 16 C 3.410872 2.780330 1.515365 2.588665 4.457039 17 O 3.951142 3.557743 2.484425 3.069820 4.912533 18 O 4.452507 3.581990 2.342208 3.674778 5.514064 19 C 5.776676 4.893935 3.716276 4.943477 6.833486 20 H 6.039640 4.997774 4.102825 5.383512 7.063232 21 H 6.451322 5.528947 4.332154 5.617489 7.512951 22 H 6.024106 5.370323 4.061074 5.032047 7.065288 6 7 8 9 10 6 H 0.000000 7 H 2.434514 0.000000 8 H 3.994234 2.874711 0.000000 9 C 2.161729 3.346597 4.043329 0.000000 10 O 2.674417 3.855273 5.073779 1.208321 0.000000 11 O 3.271535 4.195556 3.936680 1.370953 2.269779 12 C 4.528903 5.262997 4.993433 2.392873 2.693878 13 H 4.865824 5.085324 4.783286 2.798607 3.029998 14 H 5.258189 6.063408 5.341374 3.229654 3.679500 15 H 4.684244 5.684258 5.863896 2.573435 2.400733 16 C 3.524574 2.132147 3.016605 2.970713 3.339539 17 O 4.463681 3.264051 3.238436 3.406096 3.800721 18 O 3.993513 2.318775 4.093442 3.833877 3.850804 19 C 5.337467 3.767916 5.225142 4.846325 4.650946 20 H 5.428136 4.312375 5.786448 4.635197 4.214914 21 H 5.804567 4.108377 5.893998 5.635879 5.373668 22 H 5.970859 4.238077 5.103636 5.318858 5.284230 11 12 13 14 15 11 O 0.000000 12 C 1.457936 0.000000 13 H 2.065921 1.097242 0.000000 14 H 2.010522 1.094015 1.814581 0.000000 15 H 2.113908 1.095211 1.811547 1.816023 0.000000 16 C 3.438420 3.999239 3.456317 4.855920 4.506917 17 O 3.432571 3.644244 2.853979 4.386697 4.293750 18 O 4.585808 5.057854 4.490285 6.013669 5.355795 19 C 5.461678 5.582396 4.819089 6.543234 5.799782 20 H 5.245425 5.145105 4.396934 6.146544 5.194948 21 H 6.389577 6.592059 5.877439 7.578534 6.747642 22 H 5.694841 5.727554 4.833170 6.582227 6.095109 16 17 18 19 20 16 C 0.000000 17 O 1.207039 0.000000 18 O 1.382617 2.249180 0.000000 19 C 2.426590 2.683011 1.456506 0.000000 20 H 2.805988 2.922314 2.078831 1.094452 0.000000 21 H 3.260866 3.697832 2.003107 1.095126 1.813372 22 H 2.640658 2.475103 2.107018 1.094818 1.805265 21 22 21 H 0.000000 22 H 1.817126 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2755056 0.7629897 0.6242070 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.1682990546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000019 0.000110 0.000151 Rot= 1.000000 0.000022 0.000020 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.197904913055 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.87D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.75D-04 Max=2.96D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.83D-05 Max=8.11D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.64D-05 Max=1.70D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.52D-06 Max=4.06D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.55D-07 Max=5.69D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.31D-07 Max=8.17D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.87D-08 Max=1.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=2.97D-08 NDo= 69 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 0.001704727 -0.005599095 0.002879735 2 6 0.007111386 -0.002221061 0.002298759 3 6 0.003476818 0.005520646 0.001571355 4 6 0.001940858 0.006260686 0.000414779 5 1 -0.000097315 -0.001328370 0.000352802 6 1 0.000566271 -0.000095248 0.000213417 7 1 0.000352791 0.000447044 0.000181475 8 1 0.000117869 0.001181860 -0.000267075 9 6 0.003917990 -0.002039638 -0.000067274 10 8 -0.003339969 -0.004529354 -0.001932479 11 8 0.000172046 -0.000575242 -0.001521148 12 6 -0.002024883 -0.000300659 0.000087738 13 1 -0.000199594 -0.000098588 0.000058421 14 1 -0.000209590 0.000105555 -0.000011931 15 1 -0.000213068 -0.000070254 0.000047708 16 6 -0.001060973 0.001943327 -0.000124173 17 8 -0.005850971 -0.000400724 -0.002327405 18 8 -0.003745023 -0.000195405 -0.002448145 19 6 -0.002147024 0.001542944 0.000344338 20 1 -0.000036087 0.000061132 0.000081176 21 1 -0.000132931 0.000147892 0.000101886 22 1 -0.000303329 0.000242552 0.000066039 ------------------------------------------------------------------- Cartesian Forces: Max 0.007111386 RMS 0.002235005 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt162 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 24 Maximum DWI gradient std dev = 0.002516144 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17714 NET REACTION COORDINATE UP TO THIS POINT = 4.07383 # OF POINTS ALONG THE PATH = 162 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.663332 1.899230 0.289481 2 6 0 -1.088975 1.021154 -0.814184 3 6 0 0.330067 1.309243 -0.142720 4 6 0 -0.492494 2.005295 0.939881 5 1 0 -2.662903 2.239279 0.421584 6 1 0 -1.201712 1.394300 -1.849301 7 1 0 0.891882 2.032826 -0.785083 8 1 0 -0.149654 2.407970 1.864206 9 6 0 -1.357716 -0.455297 -0.742333 10 8 0 -0.990939 -1.258504 -1.566974 11 8 0 -1.946495 -0.814300 0.442953 12 6 0 -1.790513 -2.213319 0.822086 13 1 0 -0.793058 -2.316603 1.267502 14 1 0 -2.582964 -2.358591 1.562188 15 1 0 -1.911608 -2.870607 -0.045553 16 6 0 1.317221 0.259152 0.320966 17 8 0 1.344484 -0.427857 1.312832 18 8 0 2.390638 0.280596 -0.549476 19 6 0 3.455993 -0.685815 -0.323140 20 1 0 3.108151 -1.667093 -0.660712 21 1 0 4.264209 -0.301107 -0.954079 22 1 0 3.734601 -0.709529 0.735428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522820 0.000000 3 C 2.123328 1.596101 0.000000 4 C 1.343551 2.097873 1.527456 0.000000 5 H 1.064062 2.342691 3.184537 2.243670 0.000000 6 H 2.245537 1.106081 2.294777 2.942082 2.829486 7 H 2.775185 2.224438 1.118856 2.211958 3.759676 8 H 2.242721 3.159013 2.337753 1.064924 2.902764 9 C 2.588791 1.502428 2.514308 3.103702 3.212313 10 O 3.724221 2.402736 3.219763 4.145498 4.357099 11 O 2.732578 2.384245 3.167836 3.211102 3.136566 12 C 4.148843 3.692065 4.223287 4.415363 4.554898 13 H 4.414425 3.944820 4.049308 4.344707 4.996795 14 H 4.538122 4.393384 4.984523 4.878610 4.737909 15 H 4.788030 4.051335 4.744016 5.172947 5.185904 16 C 3.402138 2.767489 1.513992 2.589815 4.446618 17 O 3.938215 3.541971 2.482980 3.071451 4.895620 18 O 4.445054 3.567381 2.338701 3.674946 5.506150 19 C 5.767604 4.879714 3.712711 4.942454 6.822880 20 H 6.032295 4.986592 4.104223 5.386371 7.052388 21 H 6.443886 5.515844 4.327703 5.615408 7.505391 22 H 6.011836 5.353826 4.054312 5.027963 7.051385 6 7 8 9 10 6 H 0.000000 7 H 2.433807 0.000000 8 H 3.990550 2.871282 0.000000 9 C 2.161186 3.354590 4.056076 0.000000 10 O 2.676098 3.871592 5.091541 1.208181 0.000000 11 O 3.269105 4.203640 3.953685 1.371294 2.269408 12 C 4.527462 5.273328 5.013456 2.392773 2.694178 13 H 4.863359 5.096044 4.805373 2.796915 3.031993 14 H 5.256454 6.071967 5.360254 3.230260 3.679184 15 H 4.684751 5.696500 5.883454 2.574106 2.400256 16 C 3.513353 2.133115 3.025017 2.965860 3.345922 17 O 4.449995 3.265127 3.252442 3.395047 3.799665 18 O 3.979305 2.317778 4.099350 3.824773 3.852167 19 C 5.324497 3.765511 5.230362 4.837422 4.652988 20 H 5.418468 4.314710 5.796089 4.628076 4.217913 21 H 5.792420 4.104680 5.896102 5.628024 5.376693 22 H 5.956015 4.232437 5.106895 5.308494 5.285183 11 12 13 14 15 11 O 0.000000 12 C 1.457849 0.000000 13 H 2.065723 1.097260 0.000000 14 H 2.010625 1.093999 1.814488 0.000000 15 H 2.113824 1.095212 1.811680 1.815960 0.000000 16 C 3.437880 4.002779 3.461751 4.858462 4.511658 17 O 3.425868 3.641005 2.852807 4.383465 4.291197 18 O 4.581969 5.057946 4.492524 6.013415 5.356616 19 C 5.458048 5.583067 4.821208 6.543825 5.801854 20 H 5.243547 5.147229 4.399921 6.148841 5.198543 21 H 6.386542 6.593253 5.879932 7.579487 6.750442 22 H 5.689585 5.726760 4.833786 6.581381 6.095889 16 17 18 19 20 16 C 0.000000 17 O 1.206864 0.000000 18 O 1.382156 2.250452 0.000000 19 C 2.425321 2.683545 1.456076 0.000000 20 H 2.807409 2.922517 2.078627 1.094466 0.000000 21 H 3.259505 3.698614 2.003085 1.095125 1.813409 22 H 2.637015 2.474953 2.106552 1.094875 1.805153 21 22 21 H 0.000000 22 H 1.817066 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2744378 0.7643695 0.6246670 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.2322812122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000049 0.000107 0.000149 Rot= 1.000000 0.000022 0.000017 -0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.198823788403 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.85D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.75D-04 Max=2.99D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.85D-05 Max=8.13D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.65D-05 Max=1.70D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.52D-06 Max=4.03D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.56D-07 Max=5.58D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.32D-07 Max=7.98D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.87D-08 Max=1.28D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.99D-09 Max=2.92D-08 NDo= 69 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 0.001599440 -0.005089347 0.002745177 2 6 0.006046659 -0.002010588 0.002104331 3 6 0.003196751 0.005199923 0.001354818 4 6 0.001794098 0.005740231 0.000212052 5 1 -0.000061840 -0.001194110 0.000355590 6 1 0.000447035 -0.000083741 0.000201135 7 1 0.000303013 0.000404073 0.000127461 8 1 0.000096413 0.001069752 -0.000258431 9 6 0.003650618 -0.001945227 -0.000124619 10 8 -0.002972240 -0.004172833 -0.001832069 11 8 0.000482883 -0.000576107 -0.001389790 12 6 -0.002058333 -0.000323337 0.000094134 13 1 -0.000207184 -0.000119400 0.000063410 14 1 -0.000219075 0.000113961 -0.000017106 15 1 -0.000220958 -0.000065977 0.000044728 16 6 -0.000749924 0.002081303 0.000159861 17 8 -0.005443381 -0.000516372 -0.002162056 18 8 -0.003342113 -0.000223365 -0.002160138 19 6 -0.001918403 0.001323218 0.000271013 20 1 -0.000035284 0.000051541 0.000069507 21 1 -0.000119927 0.000127444 0.000086683 22 1 -0.000268248 0.000208958 0.000054311 ------------------------------------------------------------------- Cartesian Forces: Max 0.006046659 RMS 0.002039135 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt163 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 22 Maximum DWI gradient std dev = 0.002719526 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17716 NET REACTION COORDINATE UP TO THIS POINT = 4.25098 # OF POINTS ALONG THE PATH = 163 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.660849 1.891180 0.293860 2 6 0 -1.079700 1.017972 -0.810847 3 6 0 0.335113 1.317534 -0.140678 4 6 0 -0.489538 2.014399 0.940126 5 1 0 -2.664750 2.217216 0.428680 6 1 0 -1.193858 1.392782 -1.845454 7 1 0 0.897441 2.040404 -0.783035 8 1 0 -0.147644 2.428298 1.859716 9 6 0 -1.351912 -0.458392 -0.742541 10 8 0 -0.994392 -1.263485 -1.569215 11 8 0 -1.945715 -0.815016 0.441320 12 6 0 -1.793950 -2.213879 0.822243 13 1 0 -0.797198 -2.319166 1.268802 14 1 0 -2.587396 -2.356291 1.561822 15 1 0 -1.916041 -2.871877 -0.044714 16 6 0 1.316155 0.262661 0.321357 17 8 0 1.337974 -0.428535 1.310258 18 8 0 2.386735 0.280325 -0.551970 19 6 0 3.452989 -0.683797 -0.322747 20 1 0 3.107430 -1.666189 -0.659470 21 1 0 4.261965 -0.298790 -0.952527 22 1 0 3.729660 -0.705737 0.736420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523353 0.000000 3 C 2.121735 1.593913 0.000000 4 C 1.343433 2.099301 1.527681 0.000000 5 H 1.064093 2.342435 3.183202 2.243716 0.000000 6 H 2.245695 1.106312 2.291217 2.939716 2.831060 7 H 2.779715 2.226033 1.118649 2.212164 3.766792 8 H 2.242808 3.160641 2.338467 1.064823 2.903143 9 C 2.586515 1.502802 2.522342 3.112837 3.202215 10 O 3.723859 2.405710 3.235731 4.158869 4.347063 11 O 2.725141 2.382803 3.176266 3.221001 3.116345 12 C 4.141064 3.690798 4.234502 4.426480 4.532967 13 H 4.407201 3.942237 4.061324 4.356888 4.977180 14 H 4.528491 4.391851 4.993652 4.887786 4.712427 15 H 4.781890 4.051833 4.756897 5.184642 5.165611 16 C 3.393433 2.755449 1.512838 2.590751 4.436148 17 O 3.925185 3.526558 2.481875 3.073227 4.878420 18 O 4.437704 3.553492 2.335405 3.675093 5.498247 19 C 5.758651 4.866161 3.709398 4.941522 6.812287 20 H 6.024965 4.975911 4.105787 5.389213 7.041518 21 H 6.436550 5.503391 4.323398 5.613355 7.497826 22 H 5.999786 5.338085 4.047947 5.024169 7.037531 6 7 8 9 10 6 H 0.000000 7 H 2.433450 0.000000 8 H 3.986871 2.868239 0.000000 9 C 2.160611 3.362322 4.068781 0.000000 10 O 2.678031 3.887517 5.109188 1.208050 0.000000 11 O 3.266343 4.211413 3.970389 1.371609 2.269006 12 C 4.526005 5.283883 5.033535 2.392840 2.694738 13 H 4.861532 5.107610 4.827993 2.795656 3.034417 14 H 5.254239 6.080573 5.378980 3.230872 3.679032 15 H 4.685246 5.708879 5.903044 2.574901 2.400097 16 C 3.503200 2.134332 3.033025 2.961483 3.352910 17 O 4.436878 3.266742 3.266567 3.383839 3.798478 18 O 3.966271 2.317167 4.105252 3.815691 3.853589 19 C 5.312627 3.763504 5.235728 4.828469 4.654988 20 H 5.409708 4.317192 5.805741 4.620758 4.220752 21 H 5.781413 4.101289 5.898336 5.620070 5.379612 22 H 5.942296 4.227470 5.110525 5.298196 5.286180 11 12 13 14 15 11 O 0.000000 12 C 1.457722 0.000000 13 H 2.065499 1.097276 0.000000 14 H 2.010673 1.093990 1.814400 0.000000 15 H 2.113714 1.095209 1.811801 1.815903 0.000000 16 C 3.437379 4.007104 3.468392 4.861622 4.517347 17 O 3.418630 3.637933 2.852221 4.380418 4.288879 18 O 4.577829 5.058422 4.495552 6.013471 5.357944 19 C 5.454083 5.584131 4.824059 6.544852 5.804436 20 H 5.241231 5.149656 4.403491 6.151538 5.202583 21 H 6.383149 6.594807 5.883141 7.580831 6.753714 22 H 5.684092 5.726440 4.835186 6.581095 6.097234 16 17 18 19 20 16 C 0.000000 17 O 1.206711 0.000000 18 O 1.381721 2.251727 0.000000 19 C 2.424194 2.684242 1.455670 0.000000 20 H 2.809119 2.922771 2.078431 1.094480 0.000000 21 H 3.258190 3.699561 2.003075 1.095124 1.813453 22 H 2.633454 2.475135 2.106114 1.094926 1.805033 21 22 21 H 0.000000 22 H 1.817002 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2732728 0.7657113 0.6250742 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.2873133336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000077 0.000100 0.000144 Rot= 1.000000 0.000022 0.000014 -0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.199658721030 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.84D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.76D-04 Max=3.02D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.88D-05 Max=8.15D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.65D-05 Max=1.71D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.51D-06 Max=3.99D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.57D-07 Max=5.47D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.32D-07 Max=7.82D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.88D-08 Max=1.25D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.99D-09 Max=2.86D-08 NDo= 69 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 0.001481196 -0.004592963 0.002618260 2 6 0.005157650 -0.001812708 0.001938487 3 6 0.002879033 0.004803313 0.001126053 4 6 0.001638669 0.005244063 0.000043693 5 1 -0.000033827 -0.001072082 0.000352973 6 1 0.000353219 -0.000072327 0.000189921 7 1 0.000258937 0.000359372 0.000082558 8 1 0.000082746 0.000966293 -0.000251839 9 6 0.003367416 -0.001835001 -0.000163869 10 8 -0.002601761 -0.003786264 -0.001721683 11 8 0.000761900 -0.000574207 -0.001236443 12 6 -0.002081016 -0.000351842 0.000094547 13 1 -0.000213607 -0.000138776 0.000066989 14 1 -0.000226441 0.000119390 -0.000022448 15 1 -0.000227193 -0.000061269 0.000040482 16 6 -0.000545415 0.002106459 0.000321553 17 8 -0.005024252 -0.000533855 -0.002010525 18 8 -0.002938045 -0.000205673 -0.001848156 19 6 -0.001709315 0.001111925 0.000206859 20 1 -0.000037195 0.000043156 0.000057771 21 1 -0.000108837 0.000107451 0.000071488 22 1 -0.000233861 0.000175546 0.000043328 ------------------------------------------------------------------- Cartesian Forces: Max 0.005244063 RMS 0.001850360 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt164 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 73 Maximum DWI gradient std dev = 0.002977035 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17716 NET REACTION COORDINATE UP TO THIS POINT = 4.42815 # OF POINTS ALONG THE PATH = 164 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.658332 1.883168 0.298465 2 6 0 -1.070956 1.014803 -0.807447 3 6 0 0.340100 1.325932 -0.138837 4 6 0 -0.486545 2.023576 0.940119 5 1 0 -2.666241 2.195358 0.436417 6 1 0 -1.187021 1.391346 -1.841449 7 1 0 0.902678 2.047799 -0.781659 8 1 0 -0.145658 2.448611 1.854888 9 6 0 -1.346020 -0.461600 -0.742825 10 8 0 -0.997702 -1.268447 -1.571536 11 8 0 -1.944493 -0.815803 0.439738 12 6 0 -1.797781 -2.214555 0.822410 13 1 0 -0.801889 -2.322410 1.270306 14 1 0 -2.592446 -2.353667 1.561306 15 1 0 -1.921060 -2.873176 -0.043896 16 6 0 1.315279 0.266508 0.321992 17 8 0 1.331352 -0.429260 1.307623 18 8 0 2.382973 0.280077 -0.554295 19 6 0 3.450032 -0.681943 -0.322421 20 1 0 3.106564 -1.665355 -0.658347 21 1 0 4.259709 -0.296663 -0.951134 22 1 0 3.724926 -0.702264 0.737284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523847 0.000000 3 C 2.120254 1.592143 0.000000 4 C 1.343324 2.100749 1.527807 0.000000 5 H 1.064131 2.342188 3.181966 2.243725 0.000000 6 H 2.245720 1.106533 2.288070 2.937261 2.832526 7 H 2.784340 2.227774 1.118395 2.212476 3.773946 8 H 2.242847 3.162279 2.339082 1.064735 2.903366 9 C 2.584523 1.503197 2.530429 3.122034 3.192651 10 O 3.723710 2.408823 3.251637 4.172182 4.337493 11 O 2.717773 2.381103 3.184515 3.230799 3.096454 12 C 4.133436 3.689642 4.246125 4.437899 4.511159 13 H 4.400552 3.940361 4.074337 4.369904 4.957965 14 H 4.518640 4.390047 5.002975 4.897034 4.686625 15 H 4.775881 4.052415 4.770154 5.196566 5.145487 16 C 3.384746 2.744029 1.511859 2.591513 4.425615 17 O 3.912025 3.511399 2.481033 3.075096 4.860903 18 O 4.430491 3.540273 2.332326 3.675213 5.490389 19 C 5.749842 4.853198 3.706338 4.940696 6.801728 20 H 6.017619 4.965597 4.107434 5.392007 7.030569 21 H 6.429337 5.491501 4.319256 5.611352 7.490278 22 H 5.988028 5.323062 4.042055 5.020740 7.023799 6 7 8 9 10 6 H 0.000000 7 H 2.433295 0.000000 8 H 3.983108 2.865491 0.000000 9 C 2.160014 3.369752 4.081458 0.000000 10 O 2.680148 3.902927 5.126683 1.207928 0.000000 11 O 3.263293 4.218815 3.986835 1.371890 2.268594 12 C 4.524565 5.294636 5.053774 2.393094 2.695593 13 H 4.860384 5.120043 4.851290 2.794887 3.037309 14 H 5.251579 6.089193 5.397669 3.231488 3.679077 15 H 4.685740 5.721345 5.922740 2.575825 2.400297 16 C 3.493886 2.135716 3.040671 2.957447 3.360271 17 O 4.424190 3.268743 3.280731 3.372492 3.797141 18 O 3.954306 2.316853 4.111042 3.806707 3.855084 19 C 5.301719 3.761835 5.241185 4.819482 4.656888 20 H 5.401668 4.319703 5.815325 4.613206 4.223322 21 H 5.771386 4.098155 5.900639 5.612023 5.382345 22 H 5.929610 4.223164 5.114535 5.288018 5.287194 11 12 13 14 15 11 O 0.000000 12 C 1.457556 0.000000 13 H 2.065249 1.097290 0.000000 14 H 2.010668 1.093989 1.814318 0.000000 15 H 2.113584 1.095201 1.811909 1.815853 0.000000 16 C 3.436768 4.012136 3.476234 4.865340 4.523868 17 O 3.410836 3.635132 2.852390 4.377658 4.286900 18 O 4.573402 5.059368 4.499495 6.013914 5.359871 19 C 5.449743 5.585613 4.827706 6.546344 5.807556 20 H 5.238387 5.152364 4.407656 6.154620 5.207052 21 H 6.379353 6.596738 5.887124 7.582588 6.757471 22 H 5.678356 5.726653 4.837462 6.581438 6.099201 16 17 18 19 20 16 C 0.000000 17 O 1.206574 0.000000 18 O 1.381315 2.252954 0.000000 19 C 2.423220 2.685087 1.455288 0.000000 20 H 2.811025 2.923071 2.078249 1.094493 0.000000 21 H 3.256943 3.700654 2.003060 1.095125 1.813501 22 H 2.630092 2.475684 2.105708 1.094968 1.804910 21 22 21 H 0.000000 22 H 1.816937 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2720344 0.7670210 0.6254339 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.3353458783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000106 0.000091 0.000138 Rot= 1.000000 0.000021 0.000011 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.200413793473 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.82D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.76D-04 Max=3.04D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.91D-05 Max=8.18D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.65D-05 Max=1.71D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.51D-06 Max=3.96D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.59D-07 Max=5.37D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.32D-07 Max=7.67D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.88D-08 Max=1.24D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=2.81D-08 NDo= 69 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 0.001361313 -0.004117930 0.002488998 2 6 0.004388719 -0.001626547 0.001785589 3 6 0.002550302 0.004363887 0.000901218 4 6 0.001484647 0.004765068 -0.000096864 5 1 -0.000010738 -0.000959481 0.000345892 6 1 0.000276620 -0.000061873 0.000178769 7 1 0.000219830 0.000314588 0.000045475 8 1 0.000073743 0.000869937 -0.000246182 9 6 0.003077492 -0.001713134 -0.000183661 10 8 -0.002234998 -0.003381508 -0.001603007 11 8 0.001004697 -0.000570531 -0.001065720 12 6 -0.002092335 -0.000383626 0.000086989 13 1 -0.000218855 -0.000156475 0.000068909 14 1 -0.000231570 0.000121840 -0.000028130 15 1 -0.000231679 -0.000055922 0.000034766 16 6 -0.000413068 0.002046173 0.000393180 17 8 -0.004604136 -0.000482349 -0.001861768 18 8 -0.002537024 -0.000150811 -0.001532481 19 6 -0.001521058 0.000912104 0.000151155 20 1 -0.000041539 0.000035869 0.000046429 21 1 -0.000098904 0.000087508 0.000057057 22 1 -0.000201460 0.000143213 0.000033384 ------------------------------------------------------------------- Cartesian Forces: Max 0.004765068 RMS 0.001667989 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt165 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 73 Maximum DWI gradient std dev = 0.003298578 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17716 NET REACTION COORDINATE UP TO THIS POINT = 4.60531 # OF POINTS ALONG THE PATH = 165 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.655785 1.875198 0.303313 2 6 0 -1.062707 1.011646 -0.803971 3 6 0 0.344980 1.334353 -0.137238 4 6 0 -0.483514 2.032822 0.939853 5 1 0 -2.667396 2.173672 0.444805 6 1 0 -1.181121 1.389989 -1.837279 7 1 0 0.907605 2.054945 -0.780949 8 1 0 -0.143617 2.468949 1.849664 9 6 0 -1.340059 -0.464909 -0.743160 10 8 0 -1.000830 -1.273341 -1.573930 11 8 0 -1.942791 -0.816670 0.438249 12 6 0 -1.802053 -2.215375 0.822569 13 1 0 -0.807200 -2.326433 1.272012 14 1 0 -2.598176 -2.350731 1.560604 15 1 0 -1.926731 -2.874488 -0.043146 16 6 0 1.314523 0.270604 0.322770 17 8 0 1.324627 -0.429954 1.304925 18 8 0 2.379398 0.279908 -0.556404 19 6 0 3.447105 -0.680276 -0.322165 20 1 0 3.105471 -1.664588 -0.657363 21 1 0 4.257430 -0.294783 -0.949920 22 1 0 3.720412 -0.699166 0.738011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524317 0.000000 3 C 2.118882 1.590678 0.000000 4 C 1.343223 2.102187 1.527870 0.000000 5 H 1.064173 2.341959 3.180824 2.243714 0.000000 6 H 2.245633 1.106748 2.285218 2.934681 2.833916 7 H 2.789067 2.229604 1.118107 2.212885 3.781164 8 H 2.242854 3.163896 2.339619 1.064656 2.903494 9 C 2.582807 1.503608 2.538473 3.131272 3.183582 10 O 3.723749 2.412018 3.267316 4.185383 4.328352 11 O 2.710486 2.379159 3.192488 3.240478 3.076888 12 C 4.125992 3.688622 4.258116 4.449660 4.489460 13 H 4.394562 3.939259 4.088381 4.383857 4.939184 14 H 4.508587 4.387990 5.012452 4.906390 4.660474 15 H 4.770007 4.053077 4.783709 5.208729 5.125486 16 C 3.376067 2.733114 1.511020 2.592130 4.415002 17 O 3.898693 3.496429 2.480387 3.076998 4.843028 18 O 4.423433 3.527721 2.329465 3.675290 5.482599 19 C 5.741181 4.840779 3.703526 4.939975 6.791199 20 H 6.010203 4.955546 4.109073 5.394697 7.019474 21 H 6.422268 5.480139 4.315298 5.609415 7.482764 22 H 5.976605 5.308750 4.036682 5.017718 7.010226 6 7 8 9 10 6 H 0.000000 7 H 2.433264 0.000000 8 H 3.979211 2.862969 0.000000 9 C 2.159399 3.376846 4.094110 0.000000 10 O 2.682385 3.917707 5.143981 1.207815 0.000000 11 O 3.259987 4.225798 4.003050 1.372133 2.268194 12 C 4.523163 5.305577 5.074271 2.393549 2.696775 13 H 4.859969 5.133388 4.875419 2.794661 3.040704 14 H 5.248490 6.097815 5.416431 3.232106 3.679346 15 H 4.686216 5.733858 5.942604 2.576873 2.400888 16 C 3.485266 2.137207 3.047999 2.953641 3.367803 17 O 4.411849 3.271009 3.294863 3.361016 3.795636 18 O 3.943376 2.316755 4.116633 3.797893 3.856667 19 C 5.291696 3.760449 5.246689 4.810464 4.658623 20 H 5.394212 4.322131 5.824765 4.605359 4.225503 21 H 5.762266 4.095254 5.902974 5.603890 5.384818 22 H 5.917915 4.219509 5.118931 5.277984 5.288183 11 12 13 14 15 11 O 0.000000 12 C 1.457356 0.000000 13 H 2.064973 1.097299 0.000000 14 H 2.010610 1.093996 1.814241 0.000000 15 H 2.113437 1.095189 1.812003 1.815813 0.000000 16 C 3.435927 4.017827 3.485307 4.869583 4.531139 17 O 3.402454 3.632702 2.853489 4.375287 4.285367 18 O 4.568712 5.060883 4.504500 6.014834 5.362499 19 C 5.444981 5.587540 4.832219 6.548333 5.811242 20 H 5.234910 5.155324 4.412428 6.158065 5.211927 21 H 6.375118 6.599071 5.891949 7.584787 6.761728 22 H 5.672349 5.727449 4.840705 6.582468 6.101840 16 17 18 19 20 16 C 0.000000 17 O 1.206445 0.000000 18 O 1.380939 2.254105 0.000000 19 C 2.422400 2.686074 1.454930 0.000000 20 H 2.813028 2.923406 2.078086 1.094505 0.000000 21 H 3.255781 3.701882 2.003031 1.095130 1.813550 22 H 2.627010 2.476622 2.105331 1.095001 1.804788 21 22 21 H 0.000000 22 H 1.816872 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2707434 0.7683030 0.6257503 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.3779128618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000135 0.000080 0.000131 Rot= 1.000000 0.000021 0.000008 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.201092626959 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.81D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.77D-04 Max=3.07D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.93D-05 Max=8.21D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.66D-05 Max=1.72D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.51D-06 Max=3.93D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.61D-07 Max=5.28D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.33D-07 Max=7.53D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.89D-08 Max=1.25D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=2.77D-08 NDo= 69 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 0.001245026 -0.003665896 0.002352994 2 6 0.003706991 -0.001450678 0.001637201 3 6 0.002225019 0.003904764 0.000685755 4 6 0.001337600 0.004298263 -0.000214285 5 1 0.000008835 -0.000854182 0.000335160 6 1 0.000212054 -0.000052738 0.000167212 7 1 0.000184896 0.000270888 0.000014779 8 1 0.000067653 0.000778960 -0.000240556 9 6 0.002786229 -0.001582945 -0.000184723 10 8 -0.001877171 -0.002969858 -0.001476189 11 8 0.001208304 -0.000566217 -0.000882507 12 6 -0.002091627 -0.000417174 0.000070104 13 1 -0.000222922 -0.000172266 0.000068965 14 1 -0.000234349 0.000121349 -0.000034251 15 1 -0.000234295 -0.000049887 0.000027505 16 6 -0.000327447 0.001927359 0.000402656 17 8 -0.004189075 -0.000386286 -0.001710445 18 8 -0.002143914 -0.000068123 -0.001227198 19 6 -0.001352642 0.000725129 0.000103471 20 1 -0.000047830 0.000029529 0.000035804 21 1 -0.000089579 0.000067489 0.000043900 22 1 -0.000171757 0.000112520 0.000024647 ------------------------------------------------------------------- Cartesian Forces: Max 0.004298263 RMS 0.001492504 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt166 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 73 Maximum DWI gradient std dev = 0.003695462 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17716 NET REACTION COORDINATE UP TO THIS POINT = 4.78247 # OF POINTS ALONG THE PATH = 166 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.653203 1.867278 0.308415 2 6 0 -1.054948 1.008501 -0.800417 3 6 0 0.349717 1.342727 -0.135928 4 6 0 -0.480434 2.042124 0.939316 5 1 0 -2.668216 2.152153 0.453864 6 1 0 -1.176144 1.388705 -1.832945 7 1 0 0.912220 2.061784 -0.780918 8 1 0 -0.141455 2.489326 1.843995 9 6 0 -1.334047 -0.468310 -0.743518 10 8 0 -1.003730 -1.278117 -1.576386 11 8 0 -1.940573 -0.817631 0.436902 12 6 0 -1.806822 -2.216372 0.822696 13 1 0 -0.813210 -2.331348 1.273908 14 1 0 -2.604660 -2.347505 1.559664 15 1 0 -1.933126 -2.875793 -0.042528 16 6 0 1.313835 0.274877 0.323609 17 8 0 1.317800 -0.430544 1.302170 18 8 0 2.376058 0.279878 -0.558258 19 6 0 3.444191 -0.678821 -0.321977 20 1 0 3.104058 -1.663882 -0.656535 21 1 0 4.255125 -0.293222 -0.948895 22 1 0 3.716123 -0.696506 0.738599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524768 0.000000 3 C 2.117612 1.589445 0.000000 4 C 1.343128 2.103595 1.527892 0.000000 5 H 1.064218 2.341750 3.179771 2.243694 0.000000 6 H 2.245449 1.106959 2.282594 2.931961 2.835247 7 H 2.793900 2.231487 1.117795 2.213385 3.788453 8 H 2.242840 3.165475 2.340092 1.064585 2.903562 9 C 2.581356 1.504029 2.546387 3.140520 3.174989 10 O 3.723950 2.415237 3.282616 4.198404 4.319627 11 O 2.703299 2.376983 3.200111 3.250018 3.057673 12 C 4.118772 3.687766 4.270458 4.461804 4.467891 13 H 4.389330 3.939016 4.103518 4.398857 4.920904 14 H 4.498365 4.385700 5.022070 4.915893 4.633978 15 H 4.764267 4.053804 4.797500 5.221133 5.105585 16 C 3.367385 2.722640 1.510298 2.592615 4.404300 17 O 3.885150 3.481616 2.479879 3.078862 4.824756 18 O 4.416549 3.515869 2.326816 3.675293 5.474898 19 C 5.732664 4.828893 3.700951 4.939340 6.780697 20 H 6.002646 4.945671 4.110612 5.397203 7.008156 21 H 6.415367 5.469315 4.311550 5.607557 7.475309 22 H 5.965543 5.295161 4.031868 5.015124 6.996836 6 7 8 9 10 6 H 0.000000 7 H 2.433323 0.000000 8 H 3.975152 2.860627 0.000000 9 C 2.158770 3.383562 4.106716 0.000000 10 O 2.684677 3.931739 5.161022 1.207711 0.000000 11 O 3.256451 4.232321 4.019042 1.372330 2.267830 12 C 4.521810 5.316709 5.095105 2.394215 2.698310 13 H 4.860355 5.147720 4.900525 2.795029 3.044630 14 H 5.244970 6.106439 5.435361 3.232720 3.679861 15 H 4.686636 5.746380 5.962680 2.578034 2.401888 16 C 3.477259 2.138763 3.055032 2.949977 3.375334 17 O 4.399814 3.273446 3.308873 3.349411 3.793938 18 O 3.933506 2.316806 4.121935 3.789326 3.858355 19 C 5.282536 3.759311 5.252185 4.801413 4.660118 20 H 5.387240 4.324374 5.833964 4.597144 4.227158 21 H 5.754052 4.092589 5.905313 5.595684 5.386958 22 H 5.907218 4.216511 5.123703 5.268108 5.289087 11 12 13 14 15 11 O 0.000000 12 C 1.457122 0.000000 13 H 2.064671 1.097305 0.000000 14 H 2.010502 1.094012 1.814170 0.000000 15 H 2.113277 1.095171 1.812080 1.815782 0.000000 16 C 3.434760 4.024166 3.495682 4.874353 4.539112 17 O 3.393452 3.630749 2.855705 4.373412 4.284387 18 O 4.563789 5.063081 4.510738 6.016335 5.365939 19 C 5.439747 5.589945 4.837681 6.550853 5.815524 20 H 5.230683 5.158500 4.417817 6.161845 5.217179 21 H 6.370409 6.601837 5.897697 7.587463 6.766508 22 H 5.666030 5.728874 4.845010 6.584242 6.105200 16 17 18 19 20 16 C 0.000000 17 O 1.206324 0.000000 18 O 1.380591 2.255172 0.000000 19 C 2.421722 2.687198 1.454592 0.000000 20 H 2.815026 2.923759 2.077942 1.094516 0.000000 21 H 3.254719 3.703246 2.002981 1.095138 1.813598 22 H 2.624270 2.477963 2.104979 1.095026 1.804671 21 22 21 H 0.000000 22 H 1.816809 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2694184 0.7695593 0.6260261 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.4161547294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000167 0.000065 0.000121 Rot= 1.000000 0.000020 0.000005 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.201698846691 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.78D-04 Max=3.09D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.96D-05 Max=8.25D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.66D-05 Max=1.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.52D-06 Max=3.91D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.63D-07 Max=5.19D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.33D-07 Max=7.40D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.89D-08 Max=1.25D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.97D-09 Max=2.72D-08 NDo= 69 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 0.001134203 -0.003235844 0.002208851 2 6 0.003093752 -0.001283854 0.001489610 3 6 0.001911522 0.003442619 0.000481134 4 6 0.001200432 0.003841267 -0.000311618 5 1 0.000025595 -0.000754748 0.000321404 6 1 0.000156435 -0.000045007 0.000155121 7 1 0.000153450 0.000229102 -0.000010809 8 1 0.000063546 0.000691958 -0.000234204 9 6 0.002497057 -0.001447029 -0.000168931 10 8 -0.001533094 -0.002562030 -0.001340575 11 8 0.001370494 -0.000562417 -0.000692063 12 6 -0.002078144 -0.000451529 0.000042974 13 1 -0.000225807 -0.000185908 0.000066985 14 1 -0.000234670 0.000118008 -0.000040853 15 1 -0.000234907 -0.000043220 0.000018728 16 6 -0.000270564 0.001773177 0.000371926 17 8 -0.003782175 -0.000264595 -0.001555624 18 8 -0.001763814 0.000032992 -0.000941437 19 6 -0.001202221 0.000551707 0.000063724 20 1 -0.000055470 0.000023990 0.000026124 21 1 -0.000080546 0.000047528 0.000032336 22 1 -0.000145075 0.000083834 0.000017196 ------------------------------------------------------------------- Cartesian Forces: Max 0.003841267 RMS 0.001325014 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt167 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 73 Maximum DWI gradient std dev = 0.004180237 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17715 NET REACTION COORDINATE UP TO THIS POINT = 4.95962 # OF POINTS ALONG THE PATH = 167 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.650582 1.859423 0.313782 2 6 0 -1.047701 1.005371 -0.796789 3 6 0 0.354275 1.350991 -0.134962 4 6 0 -0.477286 2.051453 0.938488 5 1 0 -2.668689 2.130837 0.463618 6 1 0 -1.172124 1.387479 -1.828452 7 1 0 0.916510 2.068255 -0.781607 8 1 0 -0.139099 2.509712 1.837839 9 6 0 -1.328004 -0.471792 -0.743863 10 8 0 -1.006354 -1.282726 -1.578884 11 8 0 -1.937799 -0.818704 0.435753 12 6 0 -1.812150 -2.217588 0.822753 13 1 0 -0.820009 -2.337287 1.275973 14 1 0 -2.611977 -2.344023 1.558419 15 1 0 -1.940327 -2.877064 -0.042126 16 6 0 1.313182 0.279277 0.324437 17 8 0 1.310877 -0.430963 1.299367 18 8 0 2.373011 0.280050 -0.559820 19 6 0 3.441271 -0.677609 -0.321858 20 1 0 3.102220 -1.663236 -0.655878 21 1 0 4.252797 -0.292071 -0.948065 22 1 0 3.712053 -0.694352 0.739045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525202 0.000000 3 C 2.116442 1.588397 0.000000 4 C 1.343040 2.104958 1.527885 0.000000 5 H 1.064264 2.341560 3.178799 2.243669 0.000000 6 H 2.245177 1.107165 2.280161 2.929098 2.836524 7 H 2.798830 2.233401 1.117464 2.213972 3.795807 8 H 2.242812 3.166996 2.340511 1.064520 2.903594 9 C 2.580161 1.504454 2.554087 3.149729 3.166879 10 O 3.724287 2.418422 3.297376 4.211154 4.311332 11 O 2.696244 2.374591 3.207319 3.259393 3.038876 12 C 4.111833 3.687108 4.283150 4.474368 4.446509 13 H 4.384978 3.939739 4.119839 4.415019 4.903230 14 H 4.488024 4.383196 5.031831 4.925590 4.607188 15 H 4.758669 4.054577 4.811472 5.233772 5.085800 16 C 3.358701 2.712587 1.509676 2.592960 4.393512 17 O 3.871367 3.466960 2.479465 3.080609 4.806063 18 O 4.409864 3.504785 2.324375 3.675186 5.467319 19 C 5.724293 4.817556 3.698607 4.938758 6.770225 20 H 5.994872 4.935905 4.111949 5.399424 6.996546 21 H 6.408672 5.459077 4.308047 5.605789 7.467952 22 H 5.954869 5.282339 4.027653 5.012961 6.983654 6 7 8 9 10 6 H 0.000000 7 H 2.433461 0.000000 8 H 3.970923 2.858441 0.000000 9 C 2.158129 3.389854 4.119229 0.000000 10 O 2.686960 3.944886 5.177713 1.207615 0.000000 11 O 3.252710 4.238346 4.034789 1.372476 2.267525 12 C 4.520512 5.328040 5.116333 2.395096 2.700211 13 H 4.861617 5.163132 4.926736 2.796045 3.049103 14 H 5.241010 6.115075 5.454535 3.233317 3.680632 15 H 4.686942 5.758865 5.982979 2.579284 2.403299 16 C 3.469840 2.140357 3.061755 2.946393 3.382711 17 O 4.388083 3.275984 3.322643 3.337686 3.792016 18 O 3.924769 2.316952 4.126846 3.781092 3.860164 19 C 5.274261 3.758398 5.257599 4.792330 4.661292 20 H 5.380689 4.326334 5.842796 4.588482 4.228133 21 H 5.746803 4.090191 5.907622 5.587427 5.388692 22 H 5.897563 4.214196 5.128815 5.258396 5.289834 11 12 13 14 15 11 O 0.000000 12 C 1.456858 0.000000 13 H 2.064345 1.097305 0.000000 14 H 2.010347 1.094036 1.814103 0.000000 15 H 2.113107 1.095150 1.812141 1.815762 0.000000 16 C 3.433196 4.031173 3.507468 4.879681 4.547766 17 O 3.383795 3.629392 2.859247 4.372150 4.284080 18 O 4.558675 5.066091 4.518403 6.018539 5.370313 19 C 5.433993 5.592861 4.844182 6.553944 5.820433 20 H 5.225580 5.161849 4.423830 6.165925 5.222772 21 H 6.365201 6.605074 5.904458 7.590659 6.771832 22 H 5.659354 5.730975 4.850476 6.586816 6.109326 16 17 18 19 20 16 C 0.000000 17 O 1.206206 0.000000 18 O 1.380272 2.256157 0.000000 19 C 2.421175 2.688453 1.454275 0.000000 20 H 2.816919 2.924104 2.077819 1.094526 0.000000 21 H 3.253773 3.704745 2.002911 1.095149 1.813642 22 H 2.621914 2.479714 2.104648 1.095043 1.804562 21 22 21 H 0.000000 22 H 1.816749 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2680764 0.7707895 0.6262622 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.4508577740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000202 0.000046 0.000109 Rot= 1.000000 0.000019 0.000002 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.202236366395 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.78D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.79D-04 Max=3.10D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.00D-05 Max=8.28D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.67D-05 Max=1.74D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.52D-06 Max=3.88D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.66D-07 Max=5.10D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.34D-07 Max=7.32D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.90D-08 Max=1.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.97D-09 Max=2.67D-08 NDo= 69 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 0.001029163 -0.002826351 0.002056693 2 6 0.002539053 -0.001125348 0.001342078 3 6 0.001615113 0.002990142 0.000288320 4 6 0.001074514 0.003394504 -0.000390549 5 1 0.000039824 -0.000660353 0.000305093 6 1 0.000108050 -0.000038644 0.000142575 7 1 0.000124985 0.000189872 -0.000032225 8 1 0.000060901 0.000608134 -0.000226509 9 6 0.002212631 -0.001307620 -0.000138715 10 8 -0.001207635 -0.002168165 -0.001195405 11 8 0.001489381 -0.000560188 -0.000499997 12 6 -0.002051106 -0.000485904 0.000005056 13 1 -0.000227519 -0.000197134 0.000062818 14 1 -0.000232427 0.000111973 -0.000047918 15 1 -0.000233382 -0.000036038 0.000008558 16 6 -0.000230158 0.001601866 0.000317063 17 8 -0.003384946 -0.000131278 -0.001399192 18 8 -0.001401695 0.000143572 -0.000681017 19 6 -0.001067761 0.000392437 0.000032086 20 1 -0.000063800 0.000019143 0.000017564 21 1 -0.000071676 0.000027950 0.000022557 22 1 -0.000121510 0.000057429 0.000011065 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394504 RMS 0.001166967 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt168 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 73 Maximum DWI gradient std dev = 0.004765729 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17714 NET REACTION COORDINATE UP TO THIS POINT = 5.13676 # OF POINTS ALONG THE PATH = 168 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.647919 1.851664 0.319416 2 6 0 -1.041015 1.002265 -0.793099 3 6 0 0.358617 1.359081 -0.134408 4 6 0 -0.474048 2.060766 0.937347 5 1 0 -2.668797 2.109809 0.474090 6 1 0 -1.169133 1.386295 -1.823813 7 1 0 0.920442 2.074297 -0.783080 8 1 0 -0.136474 2.530027 1.831168 9 6 0 -1.321961 -0.475339 -0.744149 10 8 0 -1.008646 -1.287118 -1.581390 11 8 0 -1.934438 -0.819914 0.434864 12 6 0 -1.818102 -2.219073 0.822688 13 1 0 -0.827698 -2.344400 1.278164 14 1 0 -2.620211 -2.340342 1.556787 15 1 0 -1.948419 -2.878269 -0.042052 16 6 0 1.312545 0.283766 0.325194 17 8 0 1.303874 -0.431145 1.296527 18 8 0 2.370322 0.280491 -0.561055 19 6 0 3.438326 -0.676677 -0.321802 20 1 0 3.099841 -1.662652 -0.655404 21 1 0 4.250458 -0.291433 -0.947429 22 1 0 3.708194 -0.692781 0.739354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525615 0.000000 3 C 2.115368 1.587501 0.000000 4 C 1.342958 2.106257 1.527859 0.000000 5 H 1.064309 2.341387 3.177908 2.243643 0.000000 6 H 2.244825 1.107369 2.277904 2.926100 2.837750 7 H 2.803844 2.235322 1.117120 2.214645 3.803205 8 H 2.242774 3.168442 2.340880 1.064461 2.903602 9 C 2.579218 1.504873 2.561488 3.158832 3.159283 10 O 3.724740 2.421513 3.311424 4.223524 4.303511 11 O 2.689378 2.372011 3.214062 3.268570 3.020613 12 C 4.105259 3.686686 4.296199 4.487388 4.425429 13 H 4.381656 3.941548 4.137448 4.432461 4.886323 14 H 4.477650 4.380507 5.041754 4.935532 4.580222 15 H 4.753234 4.055367 4.825565 5.246624 5.066189 16 C 3.350028 2.702974 1.509144 2.593141 4.382658 17 O 3.857337 3.452493 2.479112 3.082148 4.786958 18 O 4.403416 3.494570 2.322141 3.674918 5.459912 19 C 5.716079 4.806814 3.696489 4.938190 6.759800 20 H 5.986812 4.926199 4.112981 5.401239 6.984583 21 H 6.402235 5.449510 4.304837 5.604121 7.460748 22 H 5.944619 5.270349 4.024085 5.011224 6.970716 6 7 8 9 10 6 H 0.000000 7 H 2.433679 0.000000 8 H 3.966534 2.856405 0.000000 9 C 2.157478 3.395663 4.131569 0.000000 10 O 2.689174 3.956992 5.193922 1.207527 0.000000 11 O 3.248796 4.243841 4.050241 1.372565 2.267300 12 C 4.519271 5.339583 5.137982 2.396193 2.702471 13 H 4.863838 5.179730 4.954154 2.797755 3.054118 14 H 5.236593 6.123743 5.474005 3.233882 3.681654 15 H 4.687053 5.771256 6.003480 2.580593 2.405098 16 C 3.463023 2.141966 3.068111 2.942849 3.389788 17 O 4.376685 3.278571 3.336013 3.325857 3.789834 18 O 3.917282 2.317151 4.131242 3.773295 3.862111 19 C 5.266931 3.757709 5.262834 4.783225 4.662055 20 H 5.374513 4.327918 5.851096 4.579292 4.228255 21 H 5.740625 4.088117 5.909857 5.579157 5.389941 22 H 5.889032 4.212611 5.134201 5.248858 5.290336 11 12 13 14 15 11 O 0.000000 12 C 1.456567 0.000000 13 H 2.063997 1.097299 0.000000 14 H 2.010148 1.094068 1.814042 0.000000 15 H 2.112929 1.095125 1.812181 1.815753 0.000000 16 C 3.431187 4.038893 3.520802 4.885625 4.557107 17 O 3.373466 3.628767 2.864347 4.371637 4.284580 18 O 4.553428 5.070055 4.527705 6.021581 5.375746 19 C 5.427675 5.596327 4.851819 6.557647 5.826000 20 H 5.219470 5.165320 4.430466 6.170255 5.228657 21 H 6.359479 6.608822 5.912326 7.594420 6.777721 22 H 5.652272 5.733800 4.857208 6.590247 6.114263 16 17 18 19 20 16 C 0.000000 17 O 1.206093 0.000000 18 O 1.379977 2.257066 0.000000 19 C 2.420743 2.689824 1.453976 0.000000 20 H 2.818606 2.924404 2.077716 1.094536 0.000000 21 H 3.252960 3.706375 2.002822 1.095163 1.813681 22 H 2.619982 2.481864 2.104335 1.095052 1.804464 21 22 21 H 0.000000 22 H 1.816691 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2667349 0.7719904 0.6264565 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.4824720494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000241 0.000024 0.000093 Rot= 1.000000 0.000017 0.000000 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.202709574439 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.11D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.80D-04 Max=3.12D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.03D-05 Max=8.32D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.67D-05 Max=1.75D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.53D-06 Max=3.86D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.69D-07 Max=5.01D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.35D-07 Max=7.27D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.90D-08 Max=1.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.97D-09 Max=2.62D-08 NDo= 69 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 0.000929710 -0.002436856 0.001897499 2 6 0.002038566 -0.000975142 0.001195783 3 6 0.001339629 0.002557537 0.000109259 4 6 0.000960315 0.002961181 -0.000451734 5 1 0.000051551 -0.000570708 0.000286591 6 1 0.000066047 -0.000033565 0.000129780 7 1 0.000099188 0.000153745 -0.000050016 8 1 0.000059372 0.000527431 -0.000217011 9 6 0.001935549 -0.001166927 -0.000096768 10 8 -0.000905896 -0.001797750 -0.001040450 11 8 0.001563264 -0.000560399 -0.000312203 12 6 -0.002009804 -0.000519408 -0.000043726 13 1 -0.000228080 -0.000205647 0.000056346 14 1 -0.000227544 0.000103465 -0.000055363 15 1 -0.000229602 -0.000028481 -0.000002785 16 6 -0.000198169 0.001426909 0.000249227 17 8 -0.002998370 0.000003494 -0.001244553 18 8 -0.001062293 0.000255318 -0.000449914 19 6 -0.000947300 0.000248111 0.000008834 20 1 -0.000072131 0.000014939 0.000010272 21 1 -0.000062956 0.000009191 0.000014675 22 1 -0.000101045 0.000033563 0.000006256 ------------------------------------------------------------------- Cartesian Forces: Max 0.002998370 RMS 0.001020012 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= -0.0000003290 Current lowest Hessian eigenvalue = 0.0000003587 Pt169 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 74 Maximum DWI gradient std dev = 0.005462418 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17712 NET REACTION COORDINATE UP TO THIS POINT = 5.31388 # OF POINTS ALONG THE PATH = 169 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.645213 1.844058 0.325309 2 6 0 -1.034960 0.999201 -0.789362 3 6 0 0.362702 1.366927 -0.134346 4 6 0 -0.470695 2.069999 0.935874 5 1 0 -2.668517 2.089214 0.485286 6 1 0 -1.167266 1.385131 -1.819051 7 1 0 0.923967 2.079845 -0.785417 8 1 0 -0.133495 2.550135 1.823976 9 6 0 -1.315959 -0.478930 -0.744324 10 8 0 -1.010546 -1.291244 -1.583850 11 8 0 -1.930470 -0.821293 0.434305 12 6 0 -1.824747 -2.220885 0.822429 13 1 0 -0.836377 -2.352844 1.280412 14 1 0 -2.629439 -2.336542 1.554664 15 1 0 -1.957480 -2.879371 -0.042450 16 6 0 1.311919 0.288321 0.325820 17 8 0 1.296824 -0.431020 1.293663 18 8 0 2.368065 0.281270 -0.561927 19 6 0 3.435340 -0.676068 -0.321801 20 1 0 3.096804 -1.662132 -0.655122 21 1 0 4.248127 -0.291426 -0.946976 22 1 0 3.704533 -0.691882 0.739533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526003 0.000000 3 C 2.114393 1.586735 0.000000 4 C 1.342881 2.107473 1.527820 0.000000 5 H 1.064352 2.341232 3.177095 2.243618 0.000000 6 H 2.244399 1.107567 2.275822 2.922990 2.838918 7 H 2.808914 2.237231 1.116765 2.215406 3.810606 8 H 2.242730 3.169791 2.341201 1.064406 2.903597 9 C 2.578526 1.505278 2.568495 3.167740 3.152257 10 O 3.725293 2.424447 3.324567 4.235376 4.296242 11 O 2.682787 2.369282 3.220296 3.277512 3.003059 12 C 4.099161 3.686542 4.309612 4.500891 4.404835 13 H 4.379546 3.944566 4.156444 4.451289 4.870405 14 H 4.467374 4.377671 5.051866 4.945774 4.553286 15 H 4.748003 4.056136 4.839704 5.259649 5.046872 16 C 3.341399 2.693849 1.508694 2.593117 4.371787 17 O 3.843080 3.438276 2.478792 3.083380 4.767492 18 O 4.397260 3.485360 2.320120 3.674441 5.452750 19 C 5.708047 4.796741 3.694601 4.937585 6.749463 20 H 5.978406 4.916522 4.113602 5.402510 6.972234 21 H 6.396128 5.440732 4.301979 5.602565 7.453776 22 H 5.934842 5.259284 4.021218 5.009897 6.958082 6 7 8 9 10 6 H 0.000000 7 H 2.433985 0.000000 8 H 3.962016 2.854529 0.000000 9 C 2.156819 3.400925 4.143625 0.000000 10 O 2.691257 3.967881 5.209481 1.207450 0.000000 11 O 3.244749 4.248780 4.065320 1.372590 2.267171 12 C 4.518080 5.351344 5.160045 2.397496 2.705057 13 H 4.867095 5.197614 4.982841 2.800198 3.059628 14 H 5.231706 6.132467 5.493804 3.234393 3.682898 15 H 4.686867 5.783473 6.024118 2.581916 2.407228 16 C 3.456851 2.143575 3.074004 2.939324 3.396426 17 O 4.365676 3.281165 3.348781 3.313958 3.787350 18 O 3.911194 2.317378 4.134983 3.766060 3.864213 19 C 5.260635 3.757259 5.267764 4.774121 4.662307 20 H 5.368690 4.329040 5.858665 4.569508 4.227341 21 H 5.735664 4.086449 5.911959 5.570931 5.390629 22 H 5.881731 4.211827 5.139762 5.239515 5.290493 11 12 13 14 15 11 O 0.000000 12 C 1.456255 0.000000 13 H 2.063634 1.097286 0.000000 14 H 2.009912 1.094109 1.813988 0.000000 15 H 2.112749 1.095097 1.812199 1.815755 0.000000 16 C 3.428716 4.047396 3.535841 4.892266 4.567150 17 O 3.362474 3.629033 2.871259 4.372033 4.286037 18 O 4.548134 5.075126 4.538857 6.025608 5.382365 19 C 5.420766 5.600379 4.860682 6.562000 5.832246 20 H 5.212230 5.168852 4.437712 6.174775 5.234771 21 H 6.353247 6.613123 5.921391 7.598790 6.784186 22 H 5.644747 5.737392 4.865306 6.594585 6.120049 16 17 18 19 20 16 C 0.000000 17 O 1.205985 0.000000 18 O 1.379706 2.257904 0.000000 19 C 2.420408 2.691287 1.453696 0.000000 20 H 2.819987 2.924607 2.077632 1.094546 0.000000 21 H 3.252296 3.708118 2.002717 1.095178 1.813713 22 H 2.618503 2.484386 2.104036 1.095055 1.804378 21 22 21 H 0.000000 22 H 1.816638 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2654120 0.7731554 0.6266038 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.5110940153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000285 -0.000004 0.000073 Rot= 1.000000 0.000013 -0.000003 0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.203123454796 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.11D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.76D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.81D-04 Max=3.13D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.07D-05 Max=8.37D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.68D-05 Max=1.77D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.54D-06 Max=3.84D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.73D-07 Max=4.91D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.35D-07 Max=7.22D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.91D-08 Max=1.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-09 Max=2.57D-08 NDo= 69 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 0.000835636 -0.002068297 0.001732924 2 6 0.001591650 -0.000834028 0.001053210 3 6 0.001088243 0.002153390 -0.000052775 4 6 0.000857767 0.002547041 -0.000495275 5 1 0.000060658 -0.000486010 0.000266230 6 1 0.000030155 -0.000029678 0.000117037 7 1 0.000075924 0.000121199 -0.000064394 8 1 0.000058656 0.000450513 -0.000205454 9 6 0.001668791 -0.001027417 -0.000045921 10 8 -0.000633156 -0.001459401 -0.000876622 11 8 0.001590787 -0.000563605 -0.000134770 12 6 -0.001953793 -0.000550896 -0.000102787 13 1 -0.000227518 -0.000211137 0.000047512 14 1 -0.000220006 0.000092789 -0.000063009 15 1 -0.000223492 -0.000020697 -0.000014963 16 6 -0.000169502 0.001257800 0.000175946 17 8 -0.002623745 0.000132251 -0.001095692 18 8 -0.000750185 0.000360655 -0.000251240 19 6 -0.000839035 0.000119873 -0.000005837 20 1 -0.000079762 0.000011387 0.000004384 21 1 -0.000054451 -0.000008252 0.000008749 22 1 -0.000083624 0.000012522 0.000002746 ------------------------------------------------------------------- Cartesian Forces: Max 0.002623745 RMS 0.000885867 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt170 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 74 Maximum DWI gradient std dev = 0.006274103 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17710 NET REACTION COORDINATE UP TO THIS POINT = 5.49098 # OF POINTS ALONG THE PATH = 170 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.642468 1.836686 0.331438 2 6 0 -1.029619 0.996201 -0.785603 3 6 0 0.366485 1.374456 -0.134855 4 6 0 -0.467205 2.079071 0.934052 5 1 0 -2.667829 2.069266 0.497179 6 1 0 -1.166629 1.383961 -1.814197 7 1 0 0.927024 2.084834 -0.788702 8 1 0 -0.130080 2.569846 1.816287 9 6 0 -1.310059 -0.482535 -0.744324 10 8 0 -1.011993 -1.295060 -1.586189 11 8 0 -1.925900 -0.822875 0.434147 12 6 0 -1.832143 -2.223091 0.821882 13 1 0 -0.846136 -2.362769 1.282610 14 1 0 -2.639720 -2.332742 1.551932 15 1 0 -1.967572 -2.880323 -0.043496 16 6 0 1.311310 0.292924 0.326258 17 8 0 1.289783 -0.430520 1.290787 18 8 0 2.366328 0.282452 -0.562406 19 6 0 3.432306 -0.675829 -0.321839 20 1 0 3.092995 -1.661682 -0.655031 21 1 0 4.245835 -0.292175 -0.946683 22 1 0 3.701054 -0.691741 0.739603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526362 0.000000 3 C 2.113522 1.586082 0.000000 4 C 1.342810 2.108586 1.527771 0.000000 5 H 1.064392 2.341096 3.176364 2.243592 0.000000 6 H 2.243909 1.107761 2.273921 2.919802 2.840018 7 H 2.813997 2.239103 1.116403 2.216256 3.817945 8 H 2.242681 3.171019 2.341472 1.064355 2.903584 9 C 2.578089 1.505660 2.575008 3.176346 3.145879 10 O 3.725939 2.427163 3.336598 4.246548 4.289627 11 O 2.676592 2.366463 3.225997 3.286182 2.986454 12 C 4.093690 3.686718 4.323384 4.514890 4.384989 13 H 4.378846 3.948905 4.176902 4.471580 4.855760 14 H 4.457381 4.374741 5.062197 4.956379 4.526695 15 H 4.743041 4.056836 4.853794 5.272788 5.028033 16 C 3.332871 2.685289 1.508321 2.592846 4.360981 17 O 3.828664 3.424405 2.478482 3.084204 4.747782 18 O 4.391473 3.477313 2.318328 3.673708 5.445930 19 C 5.700248 4.787434 3.692951 4.936893 6.739286 20 H 5.969615 4.906866 4.113706 5.403096 6.959501 21 H 6.390442 5.432888 4.299544 5.601135 7.447140 22 H 5.925603 5.249254 4.019105 5.008951 6.945834 6 7 8 9 10 6 H 0.000000 7 H 2.434388 0.000000 8 H 3.957420 2.852836 0.000000 9 C 2.156156 3.405568 4.155251 0.000000 10 O 2.693149 3.977367 5.224185 1.207384 0.000000 11 O 3.240628 4.253153 4.079931 1.372547 2.267144 12 C 4.516928 5.363319 5.182480 2.398980 2.707894 13 H 4.871439 5.216858 5.012807 2.803385 3.065537 14 H 5.226347 6.141271 5.513941 3.234819 3.684303 15 H 4.686258 5.795412 6.044792 2.583190 2.409584 16 C 3.451389 2.145170 3.079312 2.935823 3.402481 17 O 4.355138 3.283729 3.360708 3.302054 3.784520 18 O 3.906672 2.317625 4.137922 3.759537 3.866487 19 C 5.255480 3.757081 5.272246 4.765069 4.661954 20 H 5.363209 4.329629 5.865275 4.559084 4.225209 21 H 5.732084 4.085295 5.913865 5.562836 5.390686 22 H 5.875779 4.211927 5.145365 5.230398 5.290191 11 12 13 14 15 11 O 0.000000 12 C 1.455930 0.000000 13 H 2.063263 1.097265 0.000000 14 H 2.009647 1.094157 1.813941 0.000000 15 H 2.112575 1.095068 1.812192 1.815769 0.000000 16 C 3.425810 4.056756 3.552730 4.899698 4.577913 17 O 3.350879 3.630372 2.880243 4.373516 4.288614 18 O 4.542916 5.081452 4.552055 6.030770 5.390279 19 C 5.413271 5.605045 4.870840 6.567029 5.839174 20 H 5.203769 5.172372 4.445529 6.179404 5.241031 21 H 6.346546 6.618011 5.931717 7.603806 6.791221 22 H 5.636765 5.741783 4.874847 6.599863 6.126701 16 17 18 19 20 16 C 0.000000 17 O 1.205882 0.000000 18 O 1.379455 2.258673 0.000000 19 C 2.420152 2.692794 1.453439 0.000000 20 H 2.820960 2.924644 2.077567 1.094557 0.000000 21 H 3.251793 3.709940 2.002602 1.095194 1.813739 22 H 2.617499 2.487221 2.103753 1.095052 1.804308 21 22 21 H 0.000000 22 H 1.816590 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2641275 0.7742740 0.6266943 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.5364206778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000332 -0.000037 0.000048 Rot= 1.000000 0.000009 -0.000004 0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.203483635884 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.75D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.82D-04 Max=3.13D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.11D-05 Max=8.41D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.79D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.55D-06 Max=3.82D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.77D-07 Max=4.81D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.36D-07 Max=7.17D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.91D-08 Max=1.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-09 Max=2.52D-08 NDo= 69 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 0.000746944 -0.001723359 0.001565324 2 6 0.001200017 -0.000703583 0.000917746 3 6 0.000863857 0.001785016 -0.000193484 4 6 0.000766511 0.002159789 -0.000521301 5 1 0.000066949 -0.000406889 0.000244396 6 1 0.000000391 -0.000026888 0.000104697 7 1 0.000055202 0.000092637 -0.000075360 8 1 0.000058444 0.000378639 -0.000191842 9 6 0.001415920 -0.000891984 0.000010799 10 8 -0.000394540 -0.001160382 -0.000706472 11 8 0.001571404 -0.000569919 0.000026182 12 6 -0.001883170 -0.000578915 -0.000170571 13 1 -0.000225847 -0.000213316 0.000036386 14 1 -0.000209928 0.000080358 -0.000070554 15 1 -0.000215056 -0.000012843 -0.000027489 16 6 -0.000141093 0.001100978 0.000102413 17 8 -0.002263275 0.000249264 -0.000956489 18 8 -0.000469939 0.000452793 -0.000087623 19 6 -0.000741353 0.000009265 -0.000012029 20 1 -0.000085999 0.000008565 0.000000008 21 1 -0.000046276 -0.000023852 0.000004789 22 1 -0.000069163 -0.000005375 0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.002263275 RMS 0.000766138 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt171 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 74 Maximum DWI gradient std dev = 0.007191099 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17707 NET REACTION COORDINATE UP TO THIS POINT = 5.66806 # OF POINTS ALONG THE PATH = 171 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.639696 1.829659 0.337754 2 6 0 -1.025079 0.993294 -0.781848 3 6 0 0.369917 1.381587 -0.136004 4 6 0 -0.463560 2.087887 0.931879 5 1 0 -2.666722 2.050242 0.509689 6 1 0 -1.167307 1.382754 -1.809292 7 1 0 0.929539 2.089206 -0.792999 8 1 0 -0.126152 2.588927 1.808158 9 6 0 -1.304340 -0.486115 -0.744074 10 8 0 -1.012934 -1.298526 -1.588304 11 8 0 -1.920781 -0.824702 0.434458 12 6 0 -1.840323 -2.225755 0.820932 13 1 0 -0.857029 -2.374290 1.284607 14 1 0 -2.651068 -2.329102 1.548466 15 1 0 -1.978717 -2.881078 -0.045389 16 6 0 1.310739 0.297562 0.326449 17 8 0 1.282843 -0.429579 1.287912 18 8 0 2.365195 0.284091 -0.562478 19 6 0 3.429223 -0.676001 -0.321891 20 1 0 3.088328 -1.661310 -0.655119 21 1 0 4.243628 -0.293795 -0.946508 22 1 0 3.697738 -0.692432 0.739594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526686 0.000000 3 C 2.112760 1.585528 0.000000 4 C 1.342744 2.109573 1.527716 0.000000 5 H 1.064425 2.340983 3.175719 2.243565 0.000000 6 H 2.243364 1.107949 2.272213 2.916589 2.841031 7 H 2.819031 2.240910 1.116039 2.217190 3.825129 8 H 2.242630 3.172105 2.341692 1.064308 2.903567 9 C 2.577910 1.506009 2.580930 3.184528 3.140240 10 O 3.726669 2.429600 3.347306 4.256868 4.283787 11 O 2.670954 2.363640 3.231167 3.294556 2.971093 12 C 4.089021 3.687249 4.337489 4.529381 4.366229 13 H 4.379758 3.954630 4.198827 4.493357 4.842723 14 H 4.447920 4.371787 5.072771 4.967410 4.500884 15 H 4.738435 4.057407 4.867710 5.285959 5.009928 16 C 3.324532 2.677388 1.508019 2.592286 4.350363 17 O 3.814209 3.411008 2.478164 3.084529 4.728023 18 O 4.386154 3.470598 2.316790 3.672688 5.439579 19 C 5.692749 4.779007 3.691555 4.936069 6.729373 20 H 5.960442 4.897254 4.113207 5.402866 6.946438 21 H 6.385287 5.426139 4.297611 5.599855 7.440965 22 H 5.916977 5.240368 4.017788 5.008348 6.934080 6 7 8 9 10 6 H 0.000000 7 H 2.434890 0.000000 8 H 3.952823 2.851355 0.000000 9 C 2.155490 3.409529 4.166281 0.000000 10 O 2.694796 3.985278 5.237807 1.207333 0.000000 11 O 3.236511 4.256975 4.093972 1.372436 2.267214 12 C 4.515791 5.375481 5.205205 2.400598 2.710857 13 H 4.876870 5.237468 5.043988 2.807284 3.071676 14 H 5.220533 6.150175 5.534406 3.235123 3.685769 15 H 4.685083 5.806943 6.065360 2.584336 2.412010 16 C 3.446700 2.146734 3.083905 2.932372 3.407819 17 O 4.345165 3.286227 3.371543 3.290240 3.781306 18 O 3.903867 2.317906 4.139927 3.753890 3.868948 19 C 5.251563 3.757224 5.276131 4.756145 4.660912 20 H 5.358066 4.329636 5.870702 4.548025 4.221706 21 H 5.730046 4.084782 5.915510 5.554991 5.390068 22 H 5.871276 4.212989 5.150852 5.221554 5.289318 11 12 13 14 15 11 O 0.000000 12 C 1.455604 0.000000 13 H 2.062897 1.097235 0.000000 14 H 2.009366 1.094209 1.813902 0.000000 15 H 2.112413 1.095040 1.812155 1.815794 0.000000 16 C 3.422552 4.067042 3.571565 4.908014 4.589393 17 O 3.338819 3.632972 2.891533 4.376270 4.292471 18 O 4.537940 5.089159 4.567433 6.037198 5.399560 19 C 5.405249 5.610339 4.882313 6.572741 5.846762 20 H 5.194061 5.175802 4.453844 6.184045 5.247337 21 H 6.339469 6.623502 5.943319 7.609482 6.798795 22 H 5.628353 5.746983 4.885856 6.606080 6.134207 16 17 18 19 20 16 C 0.000000 17 O 1.205787 0.000000 18 O 1.379221 2.259370 0.000000 19 C 2.419947 2.694278 1.453208 0.000000 20 H 2.821432 2.924433 2.077520 1.094570 0.000000 21 H 3.251456 3.711781 2.002484 1.095210 1.813759 22 H 2.616972 2.490273 2.103487 1.095044 1.804253 21 22 21 H 0.000000 22 H 1.816549 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2629026 0.7753309 0.6267138 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.5576992253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000381 -0.000075 0.000018 Rot= 1.000000 0.000003 -0.000006 0.000035 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.203796327508 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.83D-04 Max=3.13D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.15D-05 Max=8.45D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.70D-05 Max=1.80D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.56D-06 Max=3.80D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.82D-07 Max=4.71D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.37D-07 Max=7.11D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.92D-08 Max=1.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-09 Max=2.48D-08 NDo= 69 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 0.000663967 -0.001406293 0.001397895 2 6 0.000866302 -0.000585948 0.000793206 3 6 0.000669092 0.001458399 -0.000308411 4 6 0.000686060 0.001808031 -0.000530576 5 1 0.000070263 -0.000334317 0.000221604 6 1 -0.000023117 -0.000025082 0.000093123 7 1 0.000037132 0.000068339 -0.000082856 8 1 0.000058409 0.000313392 -0.000176492 9 6 0.001181014 -0.000763933 0.000070125 10 8 -0.000194349 -0.000905861 -0.000534486 11 8 0.001506181 -0.000578865 0.000164852 12 6 -0.001798942 -0.000601787 -0.000244270 13 1 -0.000223024 -0.000211989 0.000023253 14 1 -0.000197635 0.000066712 -0.000077553 15 1 -0.000204434 -0.000005100 -0.000039701 16 6 -0.000111326 0.000960526 0.000032558 17 8 -0.001920359 0.000350003 -0.000830152 18 8 -0.000226060 0.000525957 0.000039049 19 6 -0.000652847 -0.000081895 -0.000010399 20 1 -0.000090199 0.000006591 -0.000002810 21 1 -0.000038585 -0.000037077 0.000002721 22 1 -0.000057540 -0.000019803 -0.000000678 ------------------------------------------------------------------- Cartesian Forces: Max 0.001920359 RMS 0.000662007 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt172 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 74 Maximum DWI gradient std dev = 0.008187162 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17704 NET REACTION COORDINATE UP TO THIS POINT = 5.84510 # OF POINTS ALONG THE PATH = 172 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.636913 1.823106 0.344185 2 6 0 -1.021409 0.990510 -0.778123 3 6 0 0.372957 1.388245 -0.137830 4 6 0 -0.459759 2.096352 0.929369 5 1 0 -2.665200 2.032462 0.522671 6 1 0 -1.169331 1.381470 -1.804387 7 1 0 0.931448 2.092920 -0.798326 8 1 0 -0.121666 2.607137 1.799685 9 6 0 -1.298896 -0.489624 -0.743500 10 8 0 -1.013335 -1.301620 -1.590074 11 8 0 -1.915226 -0.826814 0.435286 12 6 0 -1.849284 -2.228935 0.819454 13 1 0 -0.869056 -2.387446 1.286209 14 1 0 -2.663434 -2.325819 1.544153 15 1 0 -1.990873 -2.881586 -0.048337 16 6 0 1.310240 0.302219 0.326342 17 8 0 1.276129 -0.428143 1.285051 18 8 0 2.364744 0.286215 -0.562150 19 6 0 3.426109 -0.676610 -0.321922 20 1 0 3.082773 -1.661019 -0.655355 21 1 0 4.241564 -0.296366 -0.946389 22 1 0 3.694554 -0.693992 0.739554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526970 0.000000 3 C 2.112113 1.585062 0.000000 4 C 1.342682 2.110418 1.527661 0.000000 5 H 1.064453 2.340892 3.175165 2.243535 0.000000 6 H 2.242774 1.108129 2.270707 2.913412 2.841938 7 H 2.823936 2.242625 1.115677 2.218198 3.832044 8 H 2.242579 3.173030 2.341862 1.064265 2.903547 9 C 2.577990 1.506318 2.586179 3.192164 3.135425 10 O 3.727482 2.431705 3.356515 4.266175 4.278837 11 O 2.666052 2.360919 3.235851 3.302636 2.957288 12 C 4.085342 3.688151 4.351866 4.544334 4.348943 13 H 4.382438 3.961725 4.222123 4.516559 4.831636 14 H 4.439285 4.368896 5.083602 4.978930 4.476388 15 H 4.734289 4.057780 4.881307 5.299065 4.992858 16 C 3.316493 2.670238 1.507782 2.591419 4.340092 17 O 3.799891 3.398226 2.477817 3.084298 4.708489 18 O 4.381409 3.465358 2.315542 3.671382 5.433834 19 C 5.685638 4.771564 3.690427 4.935081 6.719855 20 H 5.950937 4.887738 4.112048 5.401733 6.933162 21 H 6.380772 5.420632 4.296255 5.598751 7.435386 22 H 5.909031 5.232704 4.017278 5.008031 6.922937 6 7 8 9 10 6 H 0.000000 7 H 2.435486 0.000000 8 H 3.948316 2.850111 0.000000 9 C 2.154823 3.412767 4.176553 0.000000 10 O 2.696152 3.991485 5.250136 1.207299 0.000000 11 O 3.232494 4.260306 4.107368 1.372260 2.267362 12 C 4.514632 5.387775 5.228108 2.402281 2.713770 13 H 4.883306 5.259352 5.076230 2.811798 3.077798 14 H 5.214313 6.159192 5.555173 3.235264 3.687165 15 H 4.683193 5.817918 6.085656 2.585260 2.414297 16 C 3.442827 2.148249 3.087676 2.929022 3.412323 17 O 4.335851 3.288621 3.381066 3.278652 3.777692 18 O 3.902874 2.318254 4.140915 3.749277 3.871598 19 C 5.248948 3.757738 5.279292 4.747459 4.659132 20 H 5.353261 4.329053 5.874760 4.536404 4.216749 21 H 5.729667 4.085032 5.916843 5.547542 5.388770 22 H 5.868267 4.215058 5.156052 5.213038 5.287779 11 12 13 14 15 11 O 0.000000 12 C 1.455293 0.000000 13 H 2.062550 1.097194 0.000000 14 H 2.009084 1.094264 1.813870 0.000000 15 H 2.112274 1.095017 1.812088 1.815830 0.000000 16 C 3.419096 4.078296 3.592349 4.917289 4.601559 17 O 3.326528 3.637010 2.905286 4.380464 4.297745 18 O 4.533416 5.098318 4.585014 6.044982 5.410210 19 C 5.396831 5.616247 4.895047 6.579108 5.854952 20 H 5.183183 5.179071 4.462546 6.188593 5.253583 21 H 6.332178 6.629590 5.956135 7.615805 6.806845 22 H 5.619596 5.752963 4.898281 6.613188 6.142510 16 17 18 19 20 16 C 0.000000 17 O 1.205702 0.000000 18 O 1.379004 2.259988 0.000000 19 C 2.419763 2.695647 1.453009 0.000000 20 H 2.821330 2.923888 2.077492 1.094586 0.000000 21 H 3.251279 3.713556 2.002372 1.095222 1.813774 22 H 2.616895 2.493396 2.103243 1.095033 1.804214 21 22 21 H 0.000000 22 H 1.816516 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2617589 0.7763066 0.6266439 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.5737236780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000430 -0.000116 -0.000018 Rot= 1.000000 -0.000005 -0.000006 0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204068094739 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.85D-04 Max=3.13D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.19D-05 Max=8.49D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.70D-05 Max=1.83D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.58D-06 Max=3.78D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.88D-07 Max=4.60D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.38D-07 Max=7.06D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.92D-08 Max=1.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.95D-09 Max=2.46D-08 NDo= 69 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 0.000587432 -0.001122150 0.001234665 2 6 0.000592431 -0.000483360 0.000683146 3 6 0.000505858 0.001177604 -0.000394174 4 6 0.000615835 0.001499602 -0.000524927 5 1 0.000070621 -0.000269432 0.000198539 6 1 -0.000040366 -0.000024101 0.000082624 7 1 0.000021865 0.000048388 -0.000086924 8 1 0.000058226 0.000256301 -0.000160066 9 6 0.000968242 -0.000646688 0.000128534 10 8 -0.000035049 -0.000698020 -0.000366908 11 8 0.001398736 -0.000589266 0.000276366 12 6 -0.001703327 -0.000617834 -0.000319697 13 1 -0.000218907 -0.000207150 0.000008701 14 1 -0.000183709 0.000052518 -0.000083444 15 1 -0.000191956 0.000002307 -0.000050808 16 6 -0.000079750 0.000838500 -0.000030306 17 8 -0.001599448 0.000431092 -0.000718668 18 8 -0.000022539 0.000575949 0.000128371 19 6 -0.000572264 -0.000151872 -0.000002348 20 1 -0.000091849 0.000005567 -0.000004141 21 1 -0.000031549 -0.000047441 0.000002353 22 1 -0.000048531 -0.000030512 -0.000000889 ------------------------------------------------------------------- Cartesian Forces: Max 0.001703327 RMS 0.000573828 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt173 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 74 Maximum DWI gradient std dev = 0.009224783 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17702 NET REACTION COORDINATE UP TO THIS POINT = 6.02212 # OF POINTS ALONG THE PATH = 173 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.634141 1.817157 0.350638 2 6 0 -1.018636 0.987873 -0.774445 3 6 0 0.375583 1.394368 -0.140323 4 6 0 -0.455814 2.104390 0.926558 5 1 0 -2.663288 2.016232 0.535921 6 1 0 -1.172648 1.380068 -1.799530 7 1 0 0.932708 2.095969 -0.804637 8 1 0 -0.116614 2.624278 1.790988 9 6 0 -1.293823 -0.493017 -0.742532 10 8 0 -1.013194 -1.304341 -1.591377 11 8 0 -1.909420 -0.829242 0.436645 12 6 0 -1.858974 -2.232662 0.817329 13 1 0 -0.882137 -2.402166 1.287197 14 1 0 -2.676690 -2.323106 1.538919 15 1 0 -2.003933 -2.881811 -0.052509 16 6 0 1.309858 0.306881 0.325898 17 8 0 1.269789 -0.426183 1.282219 18 8 0 2.365018 0.288816 -0.561467 19 6 0 3.422997 -0.677650 -0.321894 20 1 0 3.076380 -1.660805 -0.655691 21 1 0 4.239710 -0.299901 -0.946247 22 1 0 3.691472 -0.696390 0.739539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527210 0.000000 3 C 2.111584 1.584675 0.000000 4 C 1.342625 2.111112 1.527609 0.000000 5 H 1.064473 2.340825 3.174706 2.243504 0.000000 6 H 2.242151 1.108302 2.269403 2.910335 2.842717 7 H 2.828624 2.244221 1.115323 2.219257 3.838573 8 H 2.242530 3.173785 2.341987 1.064227 2.903525 9 C 2.578321 1.506579 2.590713 3.199163 3.131486 10 O 3.728370 2.433444 3.364118 4.274356 4.274858 11 O 2.662068 2.358420 3.240150 3.310466 2.945317 12 C 4.082816 3.689412 4.366428 4.559694 4.333499 13 H 4.386952 3.970059 4.246569 4.541020 4.822775 14 H 4.431783 4.366163 5.094687 4.990992 4.453767 15 H 4.730706 4.057888 4.894437 5.312010 4.977130 16 C 3.308879 2.663905 1.507601 2.590257 4.330344 17 O 3.785925 3.386194 2.477425 3.083504 4.689504 18 O 4.377332 3.461669 2.314619 3.669826 5.428820 19 C 5.678998 4.765173 3.689575 4.933919 6.710865 20 H 5.941206 4.878397 4.110230 5.399686 6.919850 21 H 6.376988 5.416463 4.295525 5.597853 7.430523 22 H 5.901807 5.226280 4.017530 5.007926 6.912507 6 7 8 9 10 6 H 0.000000 7 H 2.436155 0.000000 8 H 3.943994 2.849116 0.000000 9 C 2.154153 3.415281 4.185937 0.000000 10 O 2.697184 3.995948 5.261016 1.207285 0.000000 11 O 3.228678 4.263254 4.120097 1.372029 2.267556 12 C 4.513403 5.400121 5.251066 2.403940 2.716429 13 H 4.890560 5.282296 5.109302 2.816760 3.083599 14 H 5.207771 6.168325 5.576211 3.235207 3.688340 15 H 4.680462 5.828194 6.105528 2.585870 2.416214 16 C 3.439769 2.149694 3.090573 2.925839 3.415926 17 O 4.327264 3.290872 3.389140 3.267444 3.773689 18 O 3.903679 2.318716 4.140885 3.745820 3.874426 19 C 5.247625 3.758662 5.281652 4.739137 4.656621 20 H 5.348786 4.327917 5.877363 4.524373 4.210367 21 H 5.730969 4.086136 5.917841 5.540648 5.386844 22 H 5.866704 4.218118 5.160804 5.204908 5.285514 11 12 13 14 15 11 O 0.000000 12 C 1.455010 0.000000 13 H 2.062242 1.097141 0.000000 14 H 2.008816 1.094318 1.813845 0.000000 15 H 2.112165 1.095000 1.811987 1.815873 0.000000 16 C 3.415669 4.090511 3.614952 4.927557 4.614343 17 O 3.314337 3.642616 2.921527 4.386218 4.304517 18 O 4.529581 5.108917 4.604667 6.054137 5.422144 19 C 5.388231 5.622732 4.908901 6.586071 5.863656 20 H 5.171354 5.182136 4.471497 6.192961 5.259683 21 H 6.324903 6.636242 5.970017 7.622729 6.815284 22 H 5.610650 5.759656 4.911975 6.621080 6.151508 16 17 18 19 20 16 C 0.000000 17 O 1.205628 0.000000 18 O 1.378805 2.260515 0.000000 19 C 2.419564 2.696798 1.452850 0.000000 20 H 2.820621 2.922937 2.077483 1.094603 0.000000 21 H 3.251241 3.715163 2.002277 1.095231 1.813785 22 H 2.617200 2.496410 2.103028 1.095021 1.804190 21 22 21 H 0.000000 22 H 1.816492 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2607150 0.7771787 0.6264640 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.5829358633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000475 -0.000157 -0.000057 Rot= 1.000000 -0.000014 -0.000005 0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204305457886 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.86D-04 Max=3.12D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.24D-05 Max=8.52D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.71D-05 Max=1.85D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.60D-06 Max=3.76D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.94D-07 Max=4.48D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.39D-07 Max=7.01D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.93D-08 Max=1.27D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.94D-09 Max=2.43D-08 NDo= 69 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 0.000518406 -0.000875465 0.001080218 2 6 0.000377909 -0.000397385 0.000590026 3 6 0.000374666 0.000943895 -0.000449674 4 6 0.000555103 0.001239545 -0.000507368 5 1 0.000068393 -0.000213216 0.000176002 6 1 -0.000051666 -0.000023738 0.000073392 7 1 0.000009497 0.000032614 -0.000087831 8 1 0.000057606 0.000208348 -0.000143484 9 6 0.000781101 -0.000543252 0.000182434 10 8 0.000083759 -0.000535433 -0.000210863 11 8 0.001255867 -0.000599241 0.000357599 12 6 -0.001599828 -0.000625698 -0.000391645 13 1 -0.000213256 -0.000199067 -0.000006356 14 1 -0.000168946 0.000038531 -0.000087650 15 1 -0.000178164 0.000009097 -0.000059997 16 6 -0.000046944 0.000735067 -0.000083321 17 8 -0.001305380 0.000490670 -0.000622358 18 8 0.000138043 0.000600863 0.000182182 19 6 -0.000498426 -0.000199615 0.000009974 20 1 -0.000090667 0.000005484 -0.000004216 21 1 -0.000025310 -0.000054577 0.000003334 22 1 -0.000041765 -0.000037426 -0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.001599828 RMS 0.000500819 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt174 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 74 Maximum DWI gradient std dev = 0.010269539 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17701 NET REACTION COORDINATE UP TO THIS POINT = 6.19913 # OF POINTS ALONG THE PATH = 174 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.631396 1.811910 0.357015 2 6 0 -1.016726 0.985392 -0.770821 3 6 0 0.377802 1.399929 -0.143416 4 6 0 -0.451749 2.111965 0.923499 5 1 0 -2.661030 2.001772 0.549211 6 1 0 -1.177111 1.378503 -1.794757 7 1 0 0.933318 2.098376 -0.811816 8 1 0 -0.111040 2.640245 1.782189 9 6 0 -1.289201 -0.496259 -0.741120 10 8 0 -1.012544 -1.306714 -1.592109 11 8 0 -1.903604 -0.832006 0.438502 12 6 0 -1.869297 -2.236935 0.814470 13 1 0 -0.896123 -2.418265 1.287361 14 1 0 -2.690646 -2.321154 1.532753 15 1 0 -2.017730 -2.881735 -0.058004 16 6 0 1.309643 0.311532 0.325105 17 8 0 1.263973 -0.423703 1.279431 18 8 0 2.366010 0.291839 -0.560509 19 6 0 3.419938 -0.679075 -0.321768 20 1 0 3.069299 -1.660652 -0.656070 21 1 0 4.238128 -0.304322 -0.945998 22 1 0 3.688458 -0.699518 0.739609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527405 0.000000 3 C 2.111169 1.584356 0.000000 4 C 1.342574 2.111655 1.527566 0.000000 5 H 1.064487 2.340779 3.174342 2.243470 0.000000 6 H 2.241504 1.108470 2.268290 2.907410 2.843354 7 H 2.833017 2.245682 1.114982 2.220340 3.844615 8 H 2.242485 3.174376 2.342073 1.064194 2.903503 9 C 2.578883 1.506789 2.594548 3.205482 3.128422 10 O 3.729326 2.434806 3.370116 4.281371 4.271865 11 O 2.659141 2.356258 3.244222 3.318144 2.935345 12 C 4.081544 3.690991 4.381071 4.575398 4.320166 13 H 4.393238 3.979389 4.271839 4.566492 4.816273 14 H 4.425673 4.363680 5.106013 5.003639 4.433499 15 H 4.727769 4.057683 4.906986 5.324725 4.962981 16 C 3.301797 2.658408 1.507464 2.588849 4.321271 17 O 3.772529 3.375006 2.476979 3.082207 4.671380 18 O 4.373982 3.459501 2.314044 3.668092 5.424618 19 C 5.672894 4.759840 3.688991 4.932601 6.702515 20 H 5.931405 4.869324 4.107813 5.396801 6.906716 21 H 6.373977 5.413643 4.295431 5.597178 7.426445 22 H 5.895294 5.221022 4.018439 5.007950 6.902841 6 7 8 9 10 6 H 0.000000 7 H 2.436863 0.000000 8 H 3.939929 2.848362 0.000000 9 C 2.153474 3.417122 4.194378 0.000000 10 O 2.697877 3.998734 5.270396 1.207294 0.000000 11 O 3.225150 4.265978 4.132228 1.371760 2.267756 12 C 4.512049 5.412429 5.273977 2.405478 2.718632 13 H 4.898352 5.305982 5.142930 2.821941 3.088762 14 H 5.201017 6.177570 5.597505 3.234932 3.689158 15 H 4.676813 5.837673 6.124871 2.586097 2.417555 16 C 3.437469 2.151051 3.092627 2.922902 3.418623 17 O 4.319429 3.292951 3.395763 3.256775 3.769347 18 O 3.906138 2.319340 4.139930 3.743566 3.877395 19 C 5.247493 3.760007 5.283212 4.731307 4.653449 20 H 5.344631 4.326311 5.878553 4.512158 4.202724 21 H 5.733856 4.088120 5.918508 5.534454 5.384403 22 H 5.866425 4.222076 5.164995 5.197207 5.282519 11 12 13 14 15 11 O 0.000000 12 C 1.454769 0.000000 13 H 2.061988 1.097076 0.000000 14 H 2.008577 1.094366 1.813826 0.000000 15 H 2.112092 1.094993 1.811854 1.815923 0.000000 16 C 3.412550 4.103636 3.639111 4.938802 4.627650 17 O 3.302638 3.649847 2.940127 4.393575 4.312798 18 O 4.526660 5.120849 4.626099 6.064590 5.435186 19 C 5.379730 5.629740 4.923663 6.593551 5.872777 20 H 5.158925 5.185010 4.480566 6.197111 5.265604 21 H 6.317924 6.643409 5.984745 7.630185 6.824027 22 H 5.601730 5.766966 4.926713 6.629611 6.161074 16 17 18 19 20 16 C 0.000000 17 O 1.205568 0.000000 18 O 1.378626 2.260943 0.000000 19 C 2.419316 2.697636 1.452733 0.000000 20 H 2.819327 2.921542 2.077491 1.094623 0.000000 21 H 3.251307 3.716501 2.002208 1.095233 1.813794 22 H 2.617784 2.499121 2.102847 1.095008 1.804177 21 22 21 H 0.000000 22 H 1.816477 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2597846 0.7779251 0.6261550 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.5836471917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000512 -0.000195 -0.000098 Rot= 1.000000 -0.000024 -0.000002 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204514404995 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.73D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.88D-04 Max=3.10D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.29D-05 Max=8.55D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.73D-05 Max=1.87D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.63D-06 Max=3.75D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.00D-07 Max=4.36D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.40D-07 Max=6.95D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.93D-08 Max=1.28D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.94D-09 Max=2.41D-08 NDo= 69 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 0.000458061 -0.000668709 0.000938943 2 6 0.000218653 -0.000328314 0.000514524 3 6 0.000273968 0.000755116 -0.000476860 4 6 0.000502851 0.001028449 -0.000481615 5 1 0.000064314 -0.000166183 0.000154791 6 1 -0.000057745 -0.000023734 0.000065478 7 1 -0.000000007 0.000020568 -0.000086080 8 1 0.000056357 0.000169646 -0.000127734 9 6 0.000621493 -0.000455481 0.000228591 10 8 0.000165861 -0.000413265 -0.000072941 11 8 0.001087282 -0.000606480 0.000407896 12 6 -0.001492784 -0.000624566 -0.000454728 13 1 -0.000205843 -0.000188272 -0.000020817 14 1 -0.000154190 0.000025494 -0.000089742 15 1 -0.000163764 0.000014966 -0.000066627 16 6 -0.000014309 0.000648575 -0.000124459 17 8 -0.001042268 0.000528861 -0.000539777 18 8 0.000255544 0.000601579 0.000204917 19 6 -0.000430158 -0.000225356 0.000023945 20 1 -0.000086685 0.000006160 -0.000003420 21 1 -0.000019916 -0.000058328 0.000005186 22 1 -0.000036714 -0.000040726 0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.001492784 RMS 0.000441095 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt175 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 74 Maximum DWI gradient std dev = 0.011303260 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17702 NET REACTION COORDINATE UP TO THIS POINT = 6.37615 # OF POINTS ALONG THE PATH = 175 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.628682 1.807406 0.363241 2 6 0 -1.015585 0.983055 -0.767235 3 6 0 0.379652 1.404936 -0.146999 4 6 0 -0.447590 2.119093 0.920247 5 1 0 -2.658479 1.989161 0.562336 6 1 0 -1.182499 1.376743 -1.790084 7 1 0 0.933324 2.100199 -0.819698 8 1 0 -0.105019 2.655061 1.773380 9 6 0 -1.285078 -0.499335 -0.739243 10 8 0 -1.011447 -1.308786 -1.592210 11 8 0 -1.898043 -0.835111 0.440781 12 6 0 -1.880141 -2.241718 0.810838 13 1 0 -0.910822 -2.435463 1.286539 14 1 0 -2.705088 -2.320093 1.525716 15 1 0 -2.032079 -2.881369 -0.064820 16 6 0 1.309638 0.316158 0.323980 17 8 0 1.258802 -0.420741 1.276702 18 8 0 2.367658 0.295194 -0.559381 19 6 0 3.416991 -0.680794 -0.321519 20 1 0 3.061763 -1.660532 -0.656435 21 1 0 4.236869 -0.309456 -0.945567 22 1 0 3.685487 -0.703196 0.739815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527553 0.000000 3 C 2.110861 1.584097 0.000000 4 C 1.342529 2.112059 1.527535 0.000000 5 H 1.064497 2.340749 3.174069 2.243437 0.000000 6 H 2.240839 1.108635 2.267342 2.904664 2.843845 7 H 2.837067 2.246999 1.114659 2.221416 3.850116 8 H 2.242446 3.174816 2.342130 1.064168 2.903482 9 C 2.579649 1.506948 2.597755 3.211146 3.126172 10 O 3.730338 2.435803 3.374623 4.287275 4.269805 11 O 2.657341 2.354519 3.248260 3.325811 2.927379 12 C 4.081541 3.692822 4.395703 4.591387 4.309049 13 H 4.401107 3.989389 4.297560 4.592682 4.812076 14 H 4.421114 4.361517 5.117562 5.016897 4.415874 15 H 4.725524 4.057144 4.918904 5.337188 4.950532 16 C 3.295314 2.653708 1.507360 2.587269 4.312970 17 O 3.759870 3.364693 2.476475 3.080518 4.654357 18 O 4.371356 3.458712 2.313818 3.666270 5.421238 19 C 5.667350 4.755501 3.688652 4.931160 6.694863 20 H 5.921707 4.860617 4.104917 5.393241 6.893970 21 H 6.371717 5.412084 4.295925 5.596720 7.423155 22 H 5.889425 5.216773 4.019851 5.008014 6.893924 6 7 8 9 10 6 H 0.000000 7 H 2.437569 0.000000 8 H 3.936158 2.847820 0.000000 9 C 2.152779 3.418385 4.201908 0.000000 10 O 2.698236 4.000010 5.278341 1.207326 0.000000 11 O 3.221965 4.268663 4.143917 1.371469 2.267923 12 C 4.510517 5.424617 5.296790 2.406813 2.720227 13 H 4.906356 5.330040 5.176848 2.827092 3.093012 14 H 5.194170 6.186920 5.619061 3.234444 3.689529 15 H 4.672241 5.846321 6.143663 2.585912 2.418187 16 C 3.435820 2.152304 3.093942 2.920279 3.420477 17 O 4.312317 3.294839 3.401066 3.246774 3.764746 18 O 3.909986 2.320156 4.138221 3.742474 3.880443 19 C 5.248376 3.761742 5.284040 4.724074 4.649741 20 H 5.340782 4.324350 5.878507 4.500029 4.194095 21 H 5.738120 4.090928 5.918870 5.529062 5.381600 22 H 5.867182 4.226760 5.168566 5.189961 5.278851 11 12 13 14 15 11 O 0.000000 12 C 1.454581 0.000000 13 H 2.061805 1.097000 0.000000 14 H 2.008377 1.094408 1.813810 0.000000 15 H 2.112054 1.094996 1.811690 1.815978 0.000000 16 C 3.410026 4.117578 3.664475 4.950961 4.641381 17 O 3.291829 3.658682 2.960823 4.402496 4.322531 18 O 4.524834 5.133928 4.648907 6.076192 5.449113 19 C 5.371639 5.637227 4.939097 6.601472 5.882244 20 H 5.146346 5.187782 4.489665 6.201078 5.271401 21 H 6.311530 6.651046 6.000077 7.638106 6.833019 22 H 5.593088 5.774800 4.942238 6.638633 6.171097 16 17 18 19 20 16 C 0.000000 17 O 1.205522 0.000000 18 O 1.378468 2.261266 0.000000 19 C 2.418991 2.698095 1.452663 0.000000 20 H 2.817527 2.919720 2.077514 1.094643 0.000000 21 H 3.251434 3.717492 2.002171 1.095229 1.813803 22 H 2.618522 2.501365 2.102704 1.094998 1.804172 21 22 21 H 0.000000 22 H 1.816471 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2589745 0.7785263 0.6257029 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.5743111556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000539 -0.000227 -0.000137 Rot= 1.000000 -0.000033 0.000001 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204699992719 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.89D-04 Max=3.08D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.33D-05 Max=8.58D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.74D-05 Max=1.89D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.65D-06 Max=3.74D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.06D-07 Max=4.24D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.40D-07 Max=6.88D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.94D-08 Max=1.29D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.93D-09 Max=2.37D-08 NDo= 69 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 0.000407178 -0.000501394 0.000814147 2 6 0.000107079 -0.000274904 0.000455372 3 6 0.000200126 0.000605983 -0.000480362 4 6 0.000457878 0.000862129 -0.000451326 5 1 0.000059322 -0.000128165 0.000135544 6 1 -0.000059661 -0.000023834 0.000058822 7 1 -0.000006880 0.000011592 -0.000082338 8 1 0.000054420 0.000139388 -0.000113600 9 6 0.000489162 -0.000383652 0.000264619 10 8 0.000217893 -0.000324424 0.000042308 11 8 0.000904279 -0.000608738 0.000429250 12 6 -0.001386551 -0.000614234 -0.000504499 13 1 -0.000196629 -0.000175467 -0.000033650 14 1 -0.000140115 0.000014039 -0.000089574 15 1 -0.000149500 0.000019668 -0.000070391 16 6 0.000016361 0.000576087 -0.000152932 17 8 -0.000812488 0.000547747 -0.000468195 18 8 0.000332747 0.000581501 0.000202991 19 6 -0.000366301 -0.000230908 0.000037021 20 1 -0.000080241 0.000007260 -0.000002208 21 1 -0.000015302 -0.000058805 0.000007372 22 1 -0.000032775 -0.000040869 0.000001629 ------------------------------------------------------------------- Cartesian Forces: Max 0.001386551 RMS 0.000392120 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt176 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 15 Maximum DWI gradient std dev = 0.012318838 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17704 NET REACTION COORDINATE UP TO THIS POINT = 6.55319 # OF POINTS ALONG THE PATH = 176 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.625993 1.803631 0.369271 2 6 0 -1.015078 0.980836 -0.763659 3 6 0 0.381197 1.409430 -0.150943 4 6 0 -0.443360 2.125827 0.916855 5 1 0 -2.655680 1.978336 0.575158 6 1 0 -1.188564 1.374765 -1.785501 7 1 0 0.932807 2.101505 -0.828109 8 1 0 -0.098636 2.668854 1.764614 9 6 0 -1.281464 -0.502252 -0.736914 10 8 0 -1.009975 -1.310618 -1.591667 11 8 0 -1.892987 -0.838543 0.443371 12 6 0 -1.891400 -2.246944 0.806451 13 1 0 -0.926043 -2.453443 1.284637 14 1 0 -2.719816 -2.319972 1.517926 15 1 0 -2.046821 -2.880745 -0.072860 16 6 0 1.309873 0.320746 0.322568 17 8 0 1.254358 -0.417353 1.274057 18 8 0 2.369860 0.298771 -0.558196 19 6 0 3.414223 -0.682687 -0.321137 20 1 0 3.054053 -1.660405 -0.656746 21 1 0 4.235966 -0.315061 -0.944909 22 1 0 3.682556 -0.707197 0.740184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527657 0.000000 3 C 2.110646 1.583887 0.000000 4 C 1.342490 2.112343 1.527519 0.000000 5 H 1.064504 2.340729 3.173878 2.243406 0.000000 6 H 2.240159 1.108801 2.266524 2.902095 2.844195 7 H 2.840757 2.248179 1.114358 2.222460 3.855070 8 H 2.242412 3.175128 2.342167 1.064147 2.903463 9 C 2.580588 1.507059 2.600448 3.216235 3.124631 10 O 3.731394 2.436470 3.377826 4.292190 4.268571 11 O 2.656663 2.353250 3.252461 3.333631 2.921280 12 C 4.082735 3.694827 4.410257 4.607617 4.300072 13 H 4.410272 3.999714 4.323372 4.619302 4.809955 14 H 4.418139 4.359713 5.129312 5.030771 4.400952 15 H 4.723976 4.056292 4.930210 5.349429 4.939768 16 C 3.289443 2.649719 1.507277 2.585599 4.305465 17 O 3.748043 3.355229 2.475918 3.078572 4.638555 18 O 4.369398 3.459080 2.313914 3.664440 5.418624 19 C 5.662350 4.752036 3.688518 4.929637 6.687908 20 H 5.912282 4.852362 4.101693 5.389218 6.881794 21 H 6.370124 5.411623 4.296917 5.596445 7.420584 22 H 5.884090 5.213326 4.021590 5.008036 6.885678 6 7 8 9 10 6 H 0.000000 7 H 2.438230 0.000000 8 H 3.932675 2.847450 0.000000 9 C 2.152059 3.419190 4.208638 0.000000 10 O 2.698286 4.000000 5.285013 1.207380 0.000000 11 O 3.219133 4.271493 4.155383 1.371176 2.268027 12 C 4.508766 5.436629 5.319507 2.407893 2.721137 13 H 4.914249 5.354116 5.210844 2.831985 3.096162 14 H 5.187335 6.196369 5.640906 3.233769 3.689434 15 H 4.666810 5.854178 6.161963 2.585338 2.418083 16 C 3.434691 2.153448 3.094674 2.918022 3.421599 17 O 4.305862 3.296534 3.405277 3.237531 3.759987 18 O 3.914897 2.321169 4.135966 3.742425 3.883488 19 C 5.250059 3.763797 5.284256 4.717510 4.645651 20 H 5.337241 4.322154 5.877492 4.488257 4.184824 21 H 5.743486 4.094422 5.918955 5.524521 5.378599 22 H 5.868684 4.231958 5.171517 5.183176 5.274608 11 12 13 14 15 11 O 0.000000 12 C 1.454449 0.000000 13 H 2.061701 1.096913 0.000000 14 H 2.008220 1.094442 1.813798 0.000000 15 H 2.112049 1.095010 1.811499 1.816037 0.000000 16 C 3.408351 4.132230 3.690666 4.963937 4.655460 17 O 3.282259 3.669040 2.983273 4.412878 4.333621 18 O 4.524211 5.147937 4.672653 6.088752 5.463693 19 C 5.364256 5.645174 4.954997 6.609787 5.892037 20 H 5.134094 5.190614 4.498782 6.204981 5.277222 21 H 6.305983 6.659133 6.015803 7.646445 6.842267 22 H 5.584982 5.783096 4.958325 6.648029 6.181514 16 17 18 19 20 16 C 0.000000 17 O 1.205489 0.000000 18 O 1.378332 2.261488 0.000000 19 C 2.418578 2.698159 1.452635 0.000000 20 H 2.815347 2.917547 2.077547 1.094664 0.000000 21 H 3.251579 3.718099 2.002171 1.095218 1.813810 22 H 2.619292 2.503033 2.102601 1.094991 1.804171 21 22 21 H 0.000000 22 H 1.816472 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2582865 0.7789668 0.6251004 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.5537363810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000555 -0.000249 -0.000173 Rot= 1.000000 -0.000042 0.000006 0.000074 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204866185239 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=1.76D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.90D-04 Max=3.05D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.38D-05 Max=8.60D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.75D-05 Max=1.91D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.68D-06 Max=3.73D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.11D-07 Max=4.16D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 38 RMS=1.41D-07 Max=6.82D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.30D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.92D-09 Max=2.33D-08 NDo= 69 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 0.000365729 -0.000370308 0.000707380 2 6 0.000033486 -0.000234732 0.000409867 3 6 0.000148087 0.000489314 -0.000466303 4 6 0.000418968 0.000732956 -0.000419356 5 1 0.000054251 -0.000098342 0.000118624 6 1 -0.000058608 -0.000023831 0.000053296 7 1 -0.000011515 0.000004949 -0.000077288 8 1 0.000051882 0.000116134 -0.000101461 9 6 0.000381892 -0.000326508 0.000289340 10 8 0.000247887 -0.000261234 0.000133159 11 8 0.000717848 -0.000604297 0.000425765 12 6 -0.001284650 -0.000595022 -0.000538310 13 1 -0.000185871 -0.000161369 -0.000044137 14 1 -0.000127110 0.000004589 -0.000087295 15 1 -0.000135997 0.000023083 -0.000071356 16 6 0.000043392 0.000514183 -0.000169377 17 8 -0.000616192 0.000550753 -0.000404496 18 8 0.000374984 0.000545601 0.000183578 19 6 -0.000305877 -0.000219469 0.000047265 20 1 -0.000071890 0.000008418 -0.000000993 21 1 -0.000011315 -0.000056370 0.000009419 22 1 -0.000029382 -0.000038497 0.000002683 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284650 RMS 0.000351351 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt177 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 15 Maximum DWI gradient std dev = 0.013303349 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17706 NET REACTION COORDINATE UP TO THIS POINT = 6.73025 # OF POINTS ALONG THE PATH = 177 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.623306 1.800518 0.375100 2 6 0 -1.015063 0.978697 -0.760059 3 6 0 0.382507 1.413461 -0.155126 4 6 0 -0.439067 2.132241 0.913366 5 1 0 -2.652669 1.969122 0.587622 6 1 0 -1.195079 1.372566 -1.780978 7 1 0 0.931865 2.102358 -0.836889 8 1 0 -0.091966 2.681811 1.755903 9 6 0 -1.278339 -0.505030 -0.734168 10 8 0 -1.008191 -1.312274 -1.590508 11 8 0 -1.888647 -0.842278 0.446145 12 6 0 -1.902997 -2.252531 0.801366 13 1 0 -0.941624 -2.471891 1.281634 14 1 0 -2.734679 -2.320756 1.509539 15 1 0 -2.061849 -2.879912 -0.081954 16 6 0 1.310362 0.325282 0.320925 17 8 0 1.250675 -0.413602 1.271524 18 8 0 2.372487 0.302457 -0.557059 19 6 0 3.411699 -0.684620 -0.320632 20 1 0 3.046468 -1.660225 -0.656985 21 1 0 4.235436 -0.320855 -0.944006 22 1 0 3.679684 -0.711281 0.740720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527722 0.000000 3 C 2.110506 1.583719 0.000000 4 C 1.342457 2.112531 1.527516 0.000000 5 H 1.064510 2.340714 3.173756 2.243379 0.000000 6 H 2.239463 1.108970 2.265799 2.899681 2.844417 7 H 2.844104 2.249232 1.114080 2.223453 3.859517 8 H 2.242386 3.175338 2.342193 1.064131 2.903447 9 C 2.581672 1.507127 2.602750 3.220861 3.123674 10 O 3.732487 2.436851 3.379940 4.296275 4.268035 11 O 2.657032 2.352451 3.256996 3.341757 2.916799 12 C 4.084989 3.696933 4.424693 4.624053 4.293024 13 H 4.420404 4.010045 4.348973 4.646098 4.809566 14 H 4.416673 4.358274 5.141239 5.045240 4.388589 15 H 4.723096 4.055176 4.940980 5.361507 4.930571 16 C 3.284153 2.646333 1.507207 2.583910 4.298716 17 O 3.737067 3.346550 2.475320 3.076496 4.623980 18 O 4.368005 3.460348 2.314282 3.662663 5.416665 19 C 5.657846 4.749309 3.688542 4.928068 6.681604 20 H 5.903281 4.844643 4.098304 5.384957 6.870326 21 H 6.369075 5.412062 4.298284 5.596293 7.418617 22 H 5.879159 5.210471 4.023487 5.007947 6.877986 6 7 8 9 10 6 H 0.000000 7 H 2.438810 0.000000 8 H 3.929441 2.847204 0.000000 9 C 2.151305 3.419653 4.214722 0.000000 10 O 2.698069 3.998934 5.290619 1.207453 0.000000 11 O 3.216620 4.274616 4.166860 1.370894 2.268051 12 C 4.506770 5.448429 5.342162 2.408697 2.721364 13 H 4.921756 5.377905 5.244758 2.836437 3.098119 14 H 5.180589 6.205902 5.663065 3.232957 3.688915 15 H 4.660637 5.861336 6.179880 2.584440 2.417316 16 C 3.433954 2.154482 3.094982 2.916164 3.422112 17 O 4.299987 3.298046 3.408649 3.229097 3.755172 18 O 3.920541 2.322356 4.133358 3.743252 3.886432 19 C 5.252336 3.766077 5.283987 4.711657 4.641331 20 H 5.334034 4.319831 5.875804 4.477096 4.175260 21 H 5.749669 4.098416 5.918777 5.520839 5.375546 22 H 5.870664 4.237443 5.173878 5.176854 5.269913 11 12 13 14 15 11 O 0.000000 12 C 1.454374 0.000000 13 H 2.061682 1.096819 0.000000 14 H 2.008103 1.094468 1.813788 0.000000 15 H 2.112070 1.095032 1.811286 1.816097 0.000000 16 C 3.407717 4.147483 3.717335 4.977618 4.669838 17 O 3.274195 3.680809 3.007130 4.424583 4.345964 18 O 4.524832 5.162659 4.696929 6.102068 5.478734 19 C 5.357842 5.653602 4.971219 6.618492 5.902203 20 H 5.122626 5.193729 4.507985 6.209009 5.283294 21 H 6.301491 6.667687 6.031781 7.655194 6.851839 22 H 5.577655 5.791843 4.974819 6.657743 6.192329 16 17 18 19 20 16 C 0.000000 17 O 1.205468 0.000000 18 O 1.378219 2.261619 0.000000 19 C 2.418080 2.697858 1.452646 0.000000 20 H 2.812936 2.915149 2.077584 1.094683 0.000000 21 H 3.251707 3.718330 2.002205 1.095200 1.813818 22 H 2.619995 2.504086 2.102536 1.094987 1.804172 21 22 21 H 0.000000 22 H 1.816479 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2577211 0.7792344 0.6243470 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.5211796997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000561 -0.000262 -0.000204 Rot= 1.000000 -0.000049 0.000010 0.000076 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205015943800 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=1.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.92D-04 Max=3.01D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.42D-05 Max=8.62D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.76D-05 Max=1.93D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.70D-06 Max=3.72D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.16D-07 Max=4.15D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.42D-07 Max=6.85D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.90D-09 Max=2.29D-08 NDo= 69 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 0.000332784 -0.000270541 0.000618367 2 6 -0.000012091 -0.000204833 0.000374675 3 6 0.000112422 0.000397623 -0.000440837 4 6 0.000385018 0.000631969 -0.000387443 5 1 0.000049640 -0.000075500 0.000104121 6 1 -0.000055691 -0.000023584 0.000048743 7 1 -0.000014391 -0.000000031 -0.000071512 8 1 0.000048926 0.000098224 -0.000091290 9 6 0.000296256 -0.000281810 0.000302816 10 8 0.000263620 -0.000216786 0.000200589 11 8 0.000537140 -0.000592172 0.000402690 12 6 -0.001189348 -0.000567687 -0.000555564 13 1 -0.000174047 -0.000146617 -0.000051971 14 1 -0.000115308 -0.000002675 -0.000083250 15 1 -0.000123668 0.000025253 -0.000069891 16 6 0.000065640 0.000459763 -0.000175592 17 8 -0.000451544 0.000541758 -0.000346111 18 8 0.000389077 0.000499217 0.000153360 19 6 -0.000248266 -0.000195015 0.000053622 20 1 -0.000062268 0.000009352 -0.000000050 21 1 -0.000007778 -0.000051579 0.000010993 22 1 -0.000026124 -0.000034328 0.000003534 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189348 RMS 0.000316691 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt178 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 23 Maximum DWI gradient std dev = 0.014235637 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17708 NET REACTION COORDINATE UP TO THIS POINT = 6.90734 # OF POINTS ALONG THE PATH = 178 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.620595 1.797973 0.380756 2 6 0 -1.015409 0.976600 -0.756401 3 6 0 0.383649 1.417081 -0.159449 4 6 0 -0.434708 2.138404 0.909811 5 1 0 -2.649463 1.961288 0.599740 6 1 0 -1.201868 1.370162 -1.776473 7 1 0 0.930596 2.102805 -0.845915 8 1 0 -0.085063 2.694116 1.747237 9 6 0 -1.275664 -0.507702 -0.731060 10 8 0 -1.006134 -1.313813 -1.588785 11 8 0 -1.885184 -0.846277 0.448977 12 6 0 -1.914887 -2.258385 0.795674 13 1 0 -0.957450 -2.490527 1.277567 14 1 0 -2.749578 -2.322347 1.500728 15 1 0 -2.077112 -2.878919 -0.091896 16 6 0 1.311105 0.329748 0.319112 17 8 0 1.247754 -0.409548 1.269139 18 8 0 2.375411 0.306153 -0.556058 19 6 0 3.409485 -0.686459 -0.320030 20 1 0 3.039293 -1.659946 -0.657155 21 1 0 4.235287 -0.326554 -0.942871 22 1 0 3.676914 -0.715223 0.741408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527754 0.000000 3 C 2.110425 1.583583 0.000000 4 C 1.342430 2.112644 1.527525 0.000000 5 H 1.064517 2.340697 3.173688 2.243357 0.000000 6 H 2.238749 1.109146 2.265134 2.897387 2.844530 7 H 2.847142 2.250174 1.113824 2.224387 3.863518 8 H 2.242364 3.175469 2.342213 1.064119 2.903434 9 C 2.582876 1.507159 2.604773 3.225141 3.123181 10 O 3.733613 2.436994 3.381165 4.299687 4.268074 11 O 2.658331 2.352090 3.261989 3.350309 2.913636 12 C 4.088130 3.699072 4.438983 4.640658 4.287614 13 H 4.431169 4.020119 4.374123 4.672847 4.810511 14 H 4.416557 4.357181 5.153311 5.060247 4.378508 15 H 4.722831 4.053864 4.951315 5.373494 4.922759 16 C 3.279382 2.643447 1.507145 2.582252 4.292641 17 O 3.726903 3.338582 2.474695 3.074387 4.610560 18 O 4.367060 3.462267 2.314860 3.660968 5.415228 19 C 5.653778 4.747196 3.688678 4.926477 6.675881 20 H 5.894830 4.837544 4.094905 5.380662 6.859670 21 H 6.368434 5.413205 4.299899 5.596186 7.417119 22 H 5.874506 5.208031 4.025401 5.007692 6.870722 6 7 8 9 10 6 H 0.000000 7 H 2.439284 0.000000 8 H 3.926403 2.847043 0.000000 9 C 2.150513 3.419871 4.220322 0.000000 10 O 2.697639 3.997006 5.295367 1.207541 0.000000 11 O 3.214366 4.278136 4.178552 1.370633 2.267993 12 C 4.504519 5.459997 5.364792 2.409235 2.720973 13 H 4.928673 5.401165 5.278462 2.840324 3.098871 14 H 5.173980 6.215495 5.685534 3.232063 3.688066 15 H 4.653874 5.867915 6.197530 2.583316 2.416036 16 C 3.433507 2.155413 3.095006 2.914714 3.422128 17 O 4.294621 3.299388 3.411409 3.221502 3.750392 18 O 3.926633 2.323675 4.130553 3.744774 3.889172 19 C 5.255044 3.768479 5.283346 4.706540 4.636917 20 H 5.331217 4.317467 5.873718 4.466765 4.165720 21 H 5.756421 4.102702 5.918323 5.517994 5.372558 22 H 5.872909 4.243010 5.175689 5.171002 5.264888 11 12 13 14 15 11 O 0.000000 12 C 1.454349 0.000000 13 H 2.061749 1.096721 0.000000 14 H 2.008018 1.094486 1.813783 0.000000 15 H 2.112111 1.095061 1.811055 1.816158 0.000000 16 C 3.408249 4.163240 3.744186 4.991890 4.684494 17 O 3.267829 3.693869 3.032073 4.437465 4.359466 18 O 4.526683 5.177904 4.721394 6.115953 5.494096 19 C 5.352610 5.662568 4.987694 6.627619 5.912839 20 H 5.112344 5.197378 4.517407 6.213394 5.289898 21 H 6.298216 6.676762 6.047945 7.664378 6.861859 22 H 5.571322 5.801080 4.991643 6.667774 6.203611 16 17 18 19 20 16 C 0.000000 17 O 1.205456 0.000000 18 O 1.378124 2.261677 0.000000 19 C 2.417515 2.697261 1.452686 0.000000 20 H 2.810447 2.912682 2.077620 1.094702 0.000000 21 H 3.251796 3.718229 2.002269 1.095177 1.813827 22 H 2.620563 2.504547 2.102507 1.094987 1.804173 21 22 21 H 0.000000 22 H 1.816491 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2572814 0.7793193 0.6234482 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.4763467895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000558 -0.000266 -0.000229 Rot= 1.000000 -0.000055 0.000014 0.000077 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205151460129 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=1.78D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.93D-04 Max=2.97D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.46D-05 Max=8.64D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.77D-05 Max=1.95D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.72D-06 Max=3.71D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.21D-07 Max=4.22D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 38 RMS=1.42D-07 Max=6.92D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.89D-09 Max=2.25D-08 NDo= 69 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 0.000306767 -0.000196626 0.000545438 2 6 -0.000038399 -0.000182352 0.000346585 3 6 0.000088196 0.000324381 -0.000409119 4 6 0.000355039 0.000550757 -0.000356335 5 1 0.000045706 -0.000058304 0.000091899 6 1 -0.000051792 -0.000023027 0.000044989 7 1 -0.000015984 -0.000003861 -0.000065442 8 1 0.000045748 0.000084112 -0.000082782 9 6 0.000228442 -0.000246977 0.000306109 10 8 0.000271460 -0.000185599 0.000247542 11 8 0.000368818 -0.000572082 0.000365477 12 6 -0.001101714 -0.000533330 -0.000557401 13 1 -0.000161705 -0.000131729 -0.000057190 14 1 -0.000104698 -0.000007805 -0.000077867 15 1 -0.000112710 0.000026335 -0.000066518 16 6 0.000082674 0.000410473 -0.000173970 17 8 -0.000315400 0.000524329 -0.000291593 18 8 0.000382178 0.000447230 0.000117718 19 6 -0.000193303 -0.000161719 0.000055922 20 1 -0.000051998 0.000009913 0.000000505 21 1 -0.000004549 -0.000045081 0.000011935 22 1 -0.000022775 -0.000029037 0.000004101 ------------------------------------------------------------------- Cartesian Forces: Max 0.001101714 RMS 0.000286656 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt179 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 23 Maximum DWI gradient std dev = 0.015095459 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17710 NET REACTION COORDINATE UP TO THIS POINT = 7.08444 # OF POINTS ALONG THE PATH = 179 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.617834 1.795892 0.386282 2 6 0 -1.016012 0.974514 -0.752661 3 6 0 0.384676 1.420326 -0.163837 4 6 0 -0.430276 2.144358 0.906220 5 1 0 -2.646071 1.954592 0.611569 6 1 0 -1.208803 1.367579 -1.771947 7 1 0 0.929083 2.102875 -0.855090 8 1 0 -0.077960 2.705911 1.738604 9 6 0 -1.273397 -0.510296 -0.727655 10 8 0 -1.003818 -1.315285 -1.586559 11 8 0 -1.882716 -0.850492 0.451747 12 6 0 -1.927053 -2.264407 0.789479 13 1 0 -0.973441 -2.509104 1.272514 14 1 0 -2.764454 -2.324601 1.491665 15 1 0 -2.092608 -2.877811 -0.102462 16 6 0 1.312088 0.334121 0.317183 17 8 0 1.245578 -0.405241 1.266940 18 8 0 2.378511 0.309774 -0.555262 19 6 0 3.407643 -0.688080 -0.319363 20 1 0 3.032784 -1.659525 -0.657273 21 1 0 4.235522 -0.331890 -0.941535 22 1 0 3.674309 -0.718821 0.742215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527757 0.000000 3 C 2.110385 1.583474 0.000000 4 C 1.342408 2.112702 1.527544 0.000000 5 H 1.064524 2.340677 3.173660 2.243340 0.000000 6 H 2.238015 1.109329 2.264503 2.895180 2.844552 7 H 2.849917 2.251019 1.113590 2.225261 3.867143 8 H 2.242348 3.175544 2.342230 1.064111 2.903425 9 C 2.584182 1.507160 2.606606 3.229178 3.123048 10 O 3.734774 2.436947 3.381659 4.302560 4.268590 11 O 2.660413 2.352110 3.267510 3.359353 2.911486 12 C 4.091969 3.701189 4.453106 4.657378 4.283526 13 H 4.442256 4.029731 4.398636 4.699351 4.812392 14 H 4.417586 4.356398 5.165480 5.075699 4.370363 15 H 4.723111 4.052434 4.961318 5.385440 4.916125 16 C 3.275056 2.640970 1.507088 2.580650 4.287145 17 O 3.717482 3.331261 2.474059 3.072305 4.598179 18 O 4.366443 3.464626 2.315582 3.659359 5.414180 19 C 5.650086 4.745598 3.688888 4.924874 6.670667 20 H 5.887033 4.831150 4.091630 5.376506 6.849905 21 H 6.368072 5.414885 4.301639 5.596041 7.415960 22 H 5.870030 5.205876 4.027228 5.007225 6.863775 6 7 8 9 10 6 H 0.000000 7 H 2.439640 0.000000 8 H 3.923507 2.846935 0.000000 9 C 2.149682 3.419915 4.225576 0.000000 10 O 2.697062 3.994367 5.299428 1.207640 0.000000 11 O 3.212291 4.282104 4.190603 1.370399 2.267859 12 C 4.502011 5.471313 5.387397 2.409537 2.720065 13 H 4.934856 5.423711 5.311827 2.843568 3.098455 14 H 5.167534 6.225112 5.708264 3.231151 3.687007 15 H 4.646679 5.874036 6.215005 2.582073 2.414435 16 C 3.433277 2.156248 3.094844 2.913668 3.421724 17 O 4.289721 3.300579 3.413720 3.214760 3.745720 18 O 3.932949 2.325070 4.127656 3.746820 3.891598 19 C 5.258071 3.770901 5.282408 4.702175 4.632512 20 H 5.328876 4.315130 5.871455 4.457451 4.156468 21 H 5.763545 4.107079 5.917560 5.515955 5.369712 22 H 5.875275 4.248484 5.176978 5.165635 5.259641 11 12 13 14 15 11 O 0.000000 12 C 1.454367 0.000000 13 H 2.061900 1.096620 0.000000 14 H 2.007956 1.094499 1.813780 0.000000 15 H 2.112161 1.095095 1.810812 1.816221 0.000000 16 C 3.410013 4.179408 3.770972 5.006637 4.699422 17 O 3.263282 3.708107 3.057829 4.451382 4.374054 18 O 4.529717 5.193516 4.745778 6.130247 5.509685 19 C 5.348728 5.672153 5.004408 6.637229 5.924081 20 H 5.103587 5.201822 4.527218 6.218378 5.297327 21 H 6.296271 6.686431 6.064286 7.674049 6.872481 22 H 5.566169 5.810880 5.008783 6.678164 6.215468 16 17 18 19 20 16 C 0.000000 17 O 1.205453 0.000000 18 O 1.378046 2.261681 0.000000 19 C 2.416907 2.696457 1.452747 0.000000 20 H 2.808021 2.910314 2.077647 1.094719 0.000000 21 H 3.251832 3.717863 2.002357 1.095149 1.813835 22 H 2.620959 2.504476 2.102509 1.094990 1.804174 21 22 21 H 0.000000 22 H 1.816504 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2569765 0.7792128 0.6224131 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.4193582430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000550 -0.000262 -0.000249 Rot= 1.000000 -0.000060 0.000017 0.000076 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205274412198 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=1.79D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.93D-04 Max=2.92D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.50D-05 Max=8.65D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.78D-05 Max=1.96D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.74D-06 Max=3.70D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.25D-07 Max=4.29D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.43D-07 Max=6.99D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.88D-09 Max=2.20D-08 NDo= 69 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 0.000285838 -0.000143348 0.000486120 2 6 -0.000052256 -0.000164898 0.000322941 3 6 0.000071489 0.000264548 -0.000374873 4 6 0.000328108 0.000482551 -0.000326155 5 1 0.000042440 -0.000045516 0.000081679 6 1 -0.000047522 -0.000022154 0.000041854 7 1 -0.000016697 -0.000006872 -0.000059358 8 1 0.000042503 0.000072562 -0.000075522 9 6 0.000174946 -0.000219567 0.000300946 10 8 0.000275909 -0.000163703 0.000277978 11 8 0.000217053 -0.000544362 0.000319170 12 6 -0.001021957 -0.000493352 -0.000546100 13 1 -0.000149325 -0.000117125 -0.000060049 14 1 -0.000095205 -0.000011016 -0.000071577 15 1 -0.000103143 0.000026540 -0.000061815 16 6 0.000094625 0.000364880 -0.000167005 17 8 -0.000204029 0.000501315 -0.000240680 18 8 0.000360930 0.000393625 0.000080538 19 6 -0.000141264 -0.000123441 0.000054622 20 1 -0.000041625 0.000010074 0.000000677 21 1 -0.000001542 -0.000037540 0.000012234 22 1 -0.000019277 -0.000023200 0.000004373 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021957 RMS 0.000260303 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt180 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 23 Maximum DWI gradient std dev = 0.015866408 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17711 NET REACTION COORDINATE UP TO THIS POINT = 7.26154 # OF POINTS ALONG THE PATH = 180 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.615005 1.794168 0.391725 2 6 0 -1.016798 0.972414 -0.748826 3 6 0 0.385625 1.423220 -0.168235 4 6 0 -0.425764 2.150116 0.902623 5 1 0 -2.642498 1.948806 0.623184 6 1 0 -1.215803 1.364857 -1.767365 7 1 0 0.927390 2.102588 -0.864337 8 1 0 -0.070680 2.717276 1.730008 9 6 0 -1.271491 -0.512840 -0.724023 10 8 0 -1.001233 -1.316734 -1.583887 11 8 0 -1.881321 -0.854862 0.454351 12 6 0 -1.939494 -2.270494 0.782892 13 1 0 -0.989548 -2.527407 1.266578 14 1 0 -2.779281 -2.327351 1.482516 15 1 0 -2.108361 -2.876620 -0.113436 16 6 0 1.313295 0.338373 0.315184 17 8 0 1.244118 -0.400724 1.264959 18 8 0 2.381684 0.313255 -0.554723 19 6 0 3.406235 -0.689374 -0.318669 20 1 0 3.027161 -1.658927 -0.657362 21 1 0 4.236147 -0.336628 -0.940042 22 1 0 3.671940 -0.721906 0.743102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527740 0.000000 3 C 2.110374 1.583384 0.000000 4 C 1.342390 2.112721 1.527569 0.000000 5 H 1.064532 2.340652 3.173659 2.243328 0.000000 6 H 2.237262 1.109521 2.263890 2.893031 2.844500 7 H 2.852470 2.251777 1.113376 2.226079 3.870460 8 H 2.242335 3.175579 2.342246 1.064105 2.903421 9 C 2.585571 1.507137 2.608307 3.233042 3.123192 10 O 3.735970 2.436753 3.381537 4.304991 4.269504 11 O 2.663119 2.352439 3.273578 3.368899 2.910060 12 C 4.096313 3.703239 4.467028 4.674131 4.280446 13 H 4.453378 4.038730 4.422357 4.725414 4.814840 14 H 4.419534 4.355879 5.177682 5.091466 4.363792 15 H 4.723860 4.050962 4.971076 5.397368 4.910464 16 C 3.271106 2.638837 1.507036 2.579112 4.282132 17 O 3.708729 3.324543 2.473424 3.070273 4.586715 18 O 4.366049 3.467254 2.316386 3.657824 5.413400 19 C 5.646724 4.744449 3.689142 4.923258 6.665902 20 H 5.879979 4.825550 4.088593 5.372621 6.841094 21 H 6.367878 5.416972 4.303402 5.595776 7.415027 22 H 5.865653 5.203925 4.028892 5.006509 6.857056 6 7 8 9 10 6 H 0.000000 7 H 2.439873 0.000000 8 H 3.920709 2.846859 0.000000 9 C 2.148817 3.419829 4.230586 0.000000 10 O 2.696412 3.991128 5.302929 1.207747 0.000000 11 O 3.210310 4.286525 4.203081 1.370195 2.267662 12 C 4.499258 5.482356 5.409929 2.409640 2.718756 13 H 4.940215 5.445393 5.344697 2.846131 3.096936 14 H 5.161259 6.234700 5.731145 3.230277 3.685868 15 H 4.639211 5.879808 6.232343 2.580818 2.412717 16 C 3.433223 2.156999 3.094558 2.913011 3.420949 17 O 4.285263 3.301634 3.415682 3.208880 3.741204 18 O 3.939325 2.326488 4.124730 3.749238 3.893606 19 C 5.261352 3.773259 5.281220 4.698574 4.628189 20 H 5.327112 4.312873 5.869183 4.449311 4.147711 21 H 5.770898 4.111372 5.916439 5.514689 5.367056 22 H 5.877675 4.253726 5.177756 5.160783 5.254260 11 12 13 14 15 11 O 0.000000 12 C 1.454420 0.000000 13 H 2.062130 1.096518 0.000000 14 H 2.007904 1.094508 1.813779 0.000000 15 H 2.112211 1.095130 1.810560 1.816285 0.000000 16 C 3.413026 4.195899 3.797490 5.021745 4.714618 17 O 3.260628 3.723415 3.084162 4.466203 4.389664 18 O 4.533865 5.209371 4.769875 6.144811 5.525445 19 C 5.346325 5.682446 5.021383 6.647394 5.936070 20 H 5.096628 5.207303 4.537594 6.224198 5.305866 21 H 6.295737 6.696781 6.080837 7.684269 6.883866 22 H 5.562352 5.821332 5.026265 6.688979 6.228028 16 17 18 19 20 16 C 0.000000 17 O 1.205455 0.000000 18 O 1.377978 2.261651 0.000000 19 C 2.416285 2.695542 1.452822 0.000000 20 H 2.805778 2.908202 2.077662 1.094734 0.000000 21 H 3.251812 3.717307 2.002461 1.095120 1.813844 22 H 2.621166 2.503959 2.102538 1.094995 1.804175 21 22 21 H 0.000000 22 H 1.816519 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2568215 0.7789078 0.6212540 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.3507211559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000536 -0.000250 -0.000262 Rot= 1.000000 -0.000063 0.000019 0.000074 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205386171665 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=1.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.94D-04 Max=2.87D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.53D-05 Max=8.66D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.79D-05 Max=1.98D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.76D-06 Max=3.69D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.29D-07 Max=4.35D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.43D-07 Max=7.04D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.87D-09 Max=2.15D-08 NDo= 69 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 0.000268210 -0.000106126 0.000437677 2 6 -0.000058473 -0.000150713 0.000301790 3 6 0.000059463 0.000214673 -0.000340461 4 6 0.000303380 0.000422590 -0.000296726 5 1 0.000039716 -0.000036084 0.000073108 6 1 -0.000043260 -0.000021004 0.000039166 7 1 -0.000016835 -0.000009240 -0.000053427 8 1 0.000039290 0.000062694 -0.000069099 9 6 0.000132888 -0.000197660 0.000289232 10 8 0.000279672 -0.000148275 0.000296189 11 8 0.000084001 -0.000509855 0.000268119 12 6 -0.000949788 -0.000449382 -0.000524481 13 1 -0.000137274 -0.000103131 -0.000060909 14 1 -0.000086744 -0.000012625 -0.000064776 15 1 -0.000094882 0.000026090 -0.000056325 16 6 0.000102134 0.000322328 -0.000156983 17 8 -0.000113705 0.000474698 -0.000193956 18 8 0.000330995 0.000341435 0.000044423 19 6 -0.000092754 -0.000083465 0.000050529 20 1 -0.000031604 0.000009895 0.000000552 21 1 0.000001260 -0.000029573 0.000011975 22 1 -0.000015690 -0.000017270 0.000004383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000949788 RMS 0.000237083 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt181 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 23 Maximum DWI gradient std dev = 0.016532663 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17711 NET REACTION COORDINATE UP TO THIS POINT = 7.43865 # OF POINTS ALONG THE PATH = 181 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.612097 1.792703 0.397129 2 6 0 -1.017712 0.970287 -0.744899 3 6 0 0.386521 1.425775 -0.172603 4 6 0 -0.421173 2.155660 0.899056 5 1 0 -2.638753 1.943732 0.634647 6 1 0 -1.222814 1.362043 -1.762708 7 1 0 0.925565 2.101960 -0.873585 8 1 0 -0.063248 2.728222 1.721475 9 6 0 -1.269906 -0.515351 -0.720229 10 8 0 -0.998351 -1.318197 -1.580817 11 8 0 -1.881046 -0.859315 0.456698 12 6 0 -1.952214 -2.276541 0.776025 13 1 0 -1.005738 -2.545248 1.259878 14 1 0 -2.794045 -2.330420 1.473433 15 1 0 -2.124403 -2.875366 -0.124610 16 6 0 1.314702 0.342472 0.313145 17 8 0 1.243345 -0.396040 1.263223 18 8 0 2.384847 0.316548 -0.554480 19 6 0 3.405311 -0.690255 -0.317985 20 1 0 3.022603 -1.658125 -0.657447 21 1 0 4.237163 -0.340571 -0.938441 22 1 0 3.669881 -0.724341 0.744029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527707 0.000000 3 C 2.110380 1.583307 0.000000 4 C 1.342374 2.112713 1.527598 0.000000 5 H 1.064541 2.340623 3.173675 2.243320 0.000000 6 H 2.236494 1.109718 2.263284 2.890925 2.844391 7 H 2.854835 2.252458 1.113181 2.226847 3.873521 8 H 2.242325 3.175585 2.342262 1.064101 2.903420 9 C 2.587024 1.507094 2.609907 3.236778 3.123543 10 O 3.737198 2.436451 3.380876 4.307040 4.270759 11 O 2.666285 2.353003 3.280169 3.378902 2.909099 12 C 4.100973 3.705185 4.480705 4.690802 4.278086 13 H 4.464283 4.047006 4.445155 4.750836 4.817529 14 H 4.422168 4.355574 5.189839 5.107381 4.358445 15 H 4.724990 4.049515 4.980648 5.409261 4.905582 16 C 3.267473 2.637000 1.506990 2.577636 4.277524 17 O 3.700576 3.318401 2.472803 3.068291 4.576060 18 O 4.365794 3.470021 2.317223 3.656344 5.412792 19 C 5.643656 4.743711 3.689419 4.921626 6.661540 20 H 5.873737 4.820824 4.085883 5.369102 6.833289 21 H 6.367767 5.419366 4.305106 5.595325 7.414235 22 H 5.861326 5.202134 4.030343 5.005514 6.850507 6 7 8 9 10 6 H 0.000000 7 H 2.439990 0.000000 8 H 3.917980 2.846804 0.000000 9 C 2.147927 3.419639 4.235411 0.000000 10 O 2.695766 3.987368 5.305946 1.207856 0.000000 11 O 3.208342 4.291371 4.215978 1.370022 2.267420 12 C 4.496274 5.493095 5.432285 2.409587 2.717165 13 H 4.944701 5.466089 5.376881 2.847997 3.094391 14 H 5.155158 6.244196 5.754011 3.229493 3.684774 15 H 4.631616 5.885325 6.249528 2.579651 2.411080 16 C 3.433320 2.157674 3.094179 2.912718 3.419815 17 O 4.281245 3.302566 3.417337 3.203865 3.736863 18 O 3.945643 2.327880 4.121809 3.751900 3.895099 19 C 5.264855 3.775486 5.279800 4.695748 4.623992 20 H 5.326028 4.310745 5.867009 4.442466 4.139593 21 H 5.778379 4.115440 5.914912 5.514162 5.364608 22 H 5.880068 4.258629 5.178016 5.156474 5.248806 11 12 13 14 15 11 O 0.000000 12 C 1.454498 0.000000 13 H 2.062434 1.096419 0.000000 14 H 2.007852 1.094514 1.813781 0.000000 15 H 2.112251 1.095164 1.810303 1.816351 0.000000 16 C 3.417266 4.212627 3.823567 5.037105 4.730069 17 O 3.259896 3.739685 3.110864 4.481800 4.406230 18 O 4.539050 5.225367 4.793520 6.159529 5.541340 19 C 5.345492 5.693526 5.038651 6.658179 5.948937 20 H 5.091678 5.214027 4.548697 6.231053 5.315756 21 H 6.296665 6.707889 6.097640 7.695098 6.896161 22 H 5.559997 5.832521 5.044126 6.700288 6.241408 16 17 18 19 20 16 C 0.000000 17 O 1.205462 0.000000 18 O 1.377917 2.261605 0.000000 19 C 2.415677 2.694603 1.452904 0.000000 20 H 2.803812 2.906474 2.077660 1.094748 0.000000 21 H 3.251737 3.716632 2.002575 1.095090 1.813854 22 H 2.621186 2.503083 2.102591 1.095004 1.804178 21 22 21 H 0.000000 22 H 1.816534 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2568378 0.7783996 0.6199850 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.2713121108 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000519 -0.000232 -0.000270 Rot= 1.000000 -0.000065 0.000020 0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205487943238 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=1.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=2.82D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.57D-05 Max=8.67D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.80D-05 Max=1.99D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.78D-06 Max=3.69D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.32D-07 Max=4.41D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.43D-07 Max=7.08D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-09 Max=2.10D-08 NDo= 69 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 0.000252388 -0.000081129 0.000397472 2 6 -0.000060173 -0.000138625 0.000281865 3 6 0.000050264 0.000172538 -0.000307195 4 6 0.000280139 0.000367985 -0.000267860 5 1 0.000037360 -0.000029164 0.000065829 6 1 -0.000039197 -0.000019654 0.000036768 7 1 -0.000016607 -0.000011030 -0.000047749 8 1 0.000036161 0.000053967 -0.000063166 9 6 0.000099993 -0.000179752 0.000273035 10 8 0.000284068 -0.000137478 0.000306072 11 8 -0.000029642 -0.000469841 0.000215828 12 6 -0.000884704 -0.000403125 -0.000495464 13 1 -0.000125800 -0.000090011 -0.000060156 14 1 -0.000079232 -0.000012981 -0.000057816 15 1 -0.000087784 0.000025178 -0.000050516 16 6 0.000105970 0.000282645 -0.000145581 17 8 -0.000041055 0.000445820 -0.000152544 18 8 0.000296971 0.000292856 0.000010964 19 6 -0.000048519 -0.000044404 0.000044504 20 1 -0.000022288 0.000009491 0.000000241 21 1 0.000003824 -0.000021703 0.000011290 22 1 -0.000012137 -0.000011583 0.000004179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000884704 RMS 0.000216682 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt182 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 23 Maximum DWI gradient std dev = 0.017069608 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17711 NET REACTION COORDINATE UP TO THIS POINT = 7.61576 # OF POINTS ALONG THE PATH = 182 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.609115 1.791407 0.402521 2 6 0 -1.018715 0.968130 -0.740896 3 6 0 0.387373 1.427996 -0.176906 4 6 0 -0.416520 2.160948 0.895562 5 1 0 -2.634856 1.939199 0.646001 6 1 0 -1.229795 1.359180 -1.757973 7 1 0 0.923643 2.101016 -0.882762 8 1 0 -0.055702 2.738709 1.713061 9 6 0 -1.268602 -0.517840 -0.716337 10 8 0 -0.995135 -1.319708 -1.577385 11 8 0 -1.881910 -0.863771 0.458717 12 6 0 -1.965215 -2.282443 0.768987 13 1 0 -1.021982 -2.562453 1.252546 14 1 0 -2.808740 -2.333632 1.464554 15 1 0 -2.140762 -2.874056 -0.135796 16 6 0 1.316287 0.346385 0.311089 17 8 0 1.243224 -0.391236 1.261741 18 8 0 2.387937 0.319625 -0.554560 19 6 0 3.404912 -0.690653 -0.317346 20 1 0 3.019236 -1.657099 -0.657550 21 1 0 4.238573 -0.343574 -0.936784 22 1 0 3.668197 -0.726025 0.744955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527664 0.000000 3 C 2.110396 1.583240 0.000000 4 C 1.342361 2.112687 1.527629 0.000000 5 H 1.064551 2.340591 3.173701 2.243316 0.000000 6 H 2.235718 1.109919 2.262685 2.888857 2.844241 7 H 2.857039 2.253067 1.113002 2.227569 3.876366 8 H 2.242318 3.175571 2.342277 1.064097 2.903424 9 C 2.588516 1.507034 2.611421 3.240396 3.124045 10 O 3.738454 2.436077 3.379726 4.308739 4.272307 11 O 2.669746 2.353728 3.287226 3.389266 2.908375 12 C 4.105772 3.706998 4.494079 4.707250 4.276191 13 H 4.474748 4.054484 4.466912 4.775410 4.820180 14 H 4.425264 4.355437 5.201863 5.123253 4.354004 15 H 4.726413 4.048151 4.990072 5.421068 4.901302 16 C 3.264112 2.635427 1.506951 2.576212 4.273261 17 O 3.692971 3.312824 2.472203 3.066347 4.566133 18 O 4.365612 3.472831 2.318051 3.654901 5.412284 19 C 5.640860 4.743357 3.689707 4.919972 6.657549 20 H 5.868355 4.817035 4.083569 5.366010 6.826520 21 H 6.367679 5.421994 4.306694 5.594642 7.413521 22 H 5.857025 5.200486 4.031555 5.004219 6.844099 6 7 8 9 10 6 H 0.000000 7 H 2.440002 0.000000 8 H 3.915312 2.846764 0.000000 9 C 2.147025 3.419362 4.240072 0.000000 10 O 2.695203 3.983160 5.308514 1.207965 0.000000 11 O 3.206318 4.296586 4.229217 1.369878 2.267148 12 C 4.493083 5.503498 5.454309 2.409416 2.715396 13 H 4.948295 5.485703 5.408151 2.849169 3.090897 14 H 5.149234 6.253533 5.776644 3.228841 3.683829 15 H 4.624026 5.890660 6.266489 2.578652 2.409697 16 C 3.433556 2.158281 3.093719 2.912755 3.418315 17 O 4.277669 3.303384 3.418692 3.199702 3.732687 18 O 3.951817 2.329212 4.118913 3.754703 3.895993 19 C 5.268560 3.777540 5.278156 4.693697 4.619937 20 H 5.325706 4.308789 5.864996 4.436995 4.132204 21 H 5.785911 4.119187 5.912947 5.514339 5.362360 22 H 5.882436 4.263121 5.177744 5.152737 5.243319 11 12 13 14 15 11 O 0.000000 12 C 1.454593 0.000000 13 H 2.062805 1.096323 0.000000 14 H 2.007789 1.094518 1.813784 0.000000 15 H 2.112273 1.095196 1.810044 1.816418 0.000000 16 C 3.422680 4.229500 3.849050 5.052606 4.745750 17 O 3.261074 3.756801 3.137743 4.498050 4.423672 18 O 4.545189 5.241418 4.816591 6.174305 5.557344 19 C 5.346282 5.705451 5.056242 6.669634 5.962777 20 H 5.088876 5.222147 4.560656 6.239097 5.327176 21 H 6.299074 6.719810 6.114738 7.706580 6.909475 22 H 5.559190 5.844514 5.062400 6.712148 6.255699 16 17 18 19 20 16 C 0.000000 17 O 1.205472 0.000000 18 O 1.377859 2.261557 0.000000 19 C 2.415105 2.693708 1.452987 0.000000 20 H 2.802186 2.905221 2.077639 1.094761 0.000000 21 H 3.251612 3.715898 2.002694 1.095061 1.813864 22 H 2.621027 2.501928 2.102662 1.095013 1.804182 21 22 21 H 0.000000 22 H 1.816547 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2570495 0.7776874 0.6186221 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.1823603146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000500 -0.000210 -0.000273 Rot= 1.000000 -0.000067 0.000021 0.000067 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205580841810 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=1.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=2.81D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.60D-05 Max=8.67D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.81D-05 Max=2.01D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.80D-06 Max=3.68D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.35D-07 Max=4.46D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.43D-07 Max=7.12D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.84D-09 Max=2.05D-08 NDo= 69 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 0.000237230 -0.000065211 0.000363202 2 6 -0.000059231 -0.000127948 0.000262462 3 6 0.000042798 0.000136825 -0.000275693 4 6 0.000257898 0.000317335 -0.000239485 5 1 0.000035208 -0.000024103 0.000059527 6 1 -0.000035410 -0.000018188 0.000034532 7 1 -0.000016139 -0.000012257 -0.000042393 8 1 0.000033140 0.000046103 -0.000057479 9 6 0.000074529 -0.000164862 0.000254237 10 8 0.000289436 -0.000130028 0.000310921 11 8 -0.000124185 -0.000425923 0.000164973 12 6 -0.000826150 -0.000356257 -0.000461759 13 1 -0.000115073 -0.000077957 -0.000058166 14 1 -0.000072590 -0.000012423 -0.000050997 15 1 -0.000081682 0.000023964 -0.000044759 16 6 0.000107035 0.000245995 -0.000134056 17 8 0.000016754 0.000415444 -0.000117485 18 8 0.000262323 0.000249354 -0.000018817 19 6 -0.000009288 -0.000008156 0.000037260 20 1 -0.000013931 0.000009002 -0.000000150 21 1 0.000006077 -0.000014340 0.000010314 22 1 -0.000008751 -0.000006371 0.000003809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826150 RMS 0.000198894 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt183 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 23 Maximum DWI gradient std dev = 0.017443522 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17710 NET REACTION COORDINATE UP TO THIS POINT = 7.79286 # OF POINTS ALONG THE PATH = 183 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.606075 1.790206 0.407911 2 6 0 -1.019778 0.965945 -0.736843 3 6 0 0.388187 1.429889 -0.181109 4 6 0 -0.411834 2.165924 0.892189 5 1 0 -2.630837 1.935071 0.657249 6 1 0 -1.236705 1.356312 -1.753172 7 1 0 0.921647 2.099793 -0.891784 8 1 0 -0.048098 2.748657 1.704847 9 6 0 -1.267539 -0.520309 -0.712403 10 8 0 -0.991547 -1.321296 -1.573613 11 8 0 -1.883903 -0.868146 0.460353 12 6 0 -1.978488 -2.288102 0.761882 13 1 0 -1.038255 -2.578876 1.244722 14 1 0 -2.823361 -2.336821 1.455995 15 1 0 -2.157448 -2.872687 -0.146825 16 6 0 1.318026 0.350086 0.309025 17 8 0 1.243719 -0.386366 1.260504 18 8 0 2.390907 0.322472 -0.554976 19 6 0 3.405058 -0.690528 -0.316783 20 1 0 3.017133 -1.655838 -0.657689 21 1 0 4.240367 -0.345545 -0.935123 22 1 0 3.666940 -0.726891 0.745843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527617 0.000000 3 C 2.110416 1.583177 0.000000 4 C 1.342349 2.112650 1.527662 0.000000 5 H 1.064562 2.340558 3.173730 2.243316 0.000000 6 H 2.234945 1.110121 2.262094 2.886835 2.844064 7 H 2.859096 2.253608 1.112839 2.228251 3.879019 8 H 2.242312 3.175544 2.342291 1.064094 2.903434 9 C 2.590018 1.506962 2.612848 3.243885 3.124647 10 O 3.739723 2.435663 3.378128 4.310098 4.274101 11 O 2.673345 2.354545 3.294667 3.399860 2.907697 12 C 4.110545 3.708655 4.507088 4.723318 4.274540 13 H 4.484590 4.061121 4.487530 4.798938 4.822567 14 H 4.428613 4.355424 5.213660 5.138876 4.350186 15 H 4.728036 4.046915 4.999360 5.432709 4.897466 16 C 3.260996 2.634095 1.506920 2.574833 4.269305 17 O 3.685880 3.307803 2.471632 3.064424 4.556882 18 O 4.365463 3.475616 2.318844 3.653486 5.411828 19 C 5.638322 4.743367 3.689997 4.918292 6.653912 20 H 5.863854 4.814215 4.081690 5.363376 6.820796 21 H 6.367578 5.424799 4.308130 5.593703 7.412847 22 H 5.852749 5.198979 4.032513 5.002619 6.837828 6 7 8 9 10 6 H 0.000000 7 H 2.439926 0.000000 8 H 3.912711 2.846739 0.000000 9 C 2.146127 3.419013 4.244558 0.000000 10 O 2.694797 3.978575 5.310642 1.208070 0.000000 11 O 3.204181 4.302098 4.242665 1.369764 2.266862 12 C 4.489710 5.513531 5.475813 2.409161 2.713541 13 H 4.951006 5.504164 5.438265 2.849668 3.086536 14 H 5.143488 6.262643 5.798801 3.228351 3.683118 15 H 4.616553 5.895876 6.283117 2.577887 2.408706 16 C 3.433919 2.158827 3.093179 2.913083 3.416427 17 O 4.274538 3.304098 3.419737 3.196360 3.728636 18 O 3.957786 2.330458 4.116057 3.757564 3.896228 19 C 5.272450 3.779398 5.276293 4.692403 4.616019 20 H 5.326187 4.307044 5.863173 4.432926 4.125573 21 H 5.793430 4.122554 5.910538 5.515176 5.360287 22 H 5.884773 4.267154 5.176933 5.149586 5.237814 11 12 13 14 15 11 O 0.000000 12 C 1.454696 0.000000 13 H 2.063238 1.096230 0.000000 14 H 2.007708 1.094521 1.813788 0.000000 15 H 2.112269 1.095224 1.809785 1.816487 0.000000 16 C 3.429189 4.246425 3.873811 5.068145 4.761617 17 O 3.264104 3.774631 3.164610 4.514823 4.441881 18 O 4.552194 5.257454 4.838997 6.189058 5.573434 19 C 5.348700 5.718245 5.074169 6.681783 5.977640 20 H 5.088283 5.231746 4.573548 6.248421 5.340224 21 H 6.302947 6.732571 6.132156 7.718735 6.923864 22 H 5.559974 5.857345 5.081101 6.724596 6.270949 16 17 18 19 20 16 C 0.000000 17 O 1.205485 0.000000 18 O 1.377801 2.261517 0.000000 19 C 2.414584 2.692904 1.453068 0.000000 20 H 2.800934 2.904482 2.077599 1.094773 0.000000 21 H 3.251443 3.715150 2.002812 1.095033 1.813874 22 H 2.620703 2.500566 2.102749 1.095024 1.804188 21 22 21 H 0.000000 22 H 1.816560 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2574812 0.7767758 0.6171819 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.0854091836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000480 -0.000184 -0.000270 Rot= 1.000000 -0.000067 0.000020 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205665922191 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=1.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=2.83D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.62D-05 Max=8.66D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.82D-05 Max=2.02D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.81D-06 Max=3.67D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.38D-07 Max=4.51D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.44D-07 Max=7.14D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=2.00D-08 NDo= 69 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 0.000222017 -0.000055837 0.000333050 2 6 -0.000056712 -0.000118363 0.000243312 3 6 0.000036493 0.000106725 -0.000246189 4 6 0.000236430 0.000270278 -0.000211737 5 1 0.000033116 -0.000020398 0.000053944 6 1 -0.000031912 -0.000016696 0.000032362 7 1 -0.000015502 -0.000012926 -0.000037408 8 1 0.000030251 0.000039005 -0.000051899 9 6 0.000055163 -0.000152356 0.000234429 10 8 0.000295549 -0.000125012 0.000313247 11 8 -0.000200635 -0.000379895 0.000117471 12 6 -0.000773574 -0.000310283 -0.000425702 13 1 -0.000105203 -0.000067093 -0.000055281 14 1 -0.000066743 -0.000011245 -0.000044561 15 1 -0.000076413 0.000022575 -0.000039318 16 6 0.000106133 0.000212612 -0.000123158 17 8 0.000062033 0.000384034 -0.000089470 18 8 0.000229528 0.000211813 -0.000044297 19 6 0.000024379 0.000024047 0.000029292 20 1 -0.000006695 0.000008567 -0.000000543 21 1 0.000007940 -0.000007769 0.000009155 22 1 -0.000005643 -0.000001782 0.000003301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773574 RMS 0.000183532 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt184 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 11 Maximum DWI gradient std dev = 0.017614928 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17710 NET REACTION COORDINATE UP TO THIS POINT = 7.96996 # OF POINTS ALONG THE PATH = 184 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603003 1.789036 0.413292 2 6 0 -1.020873 0.963742 -0.732779 3 6 0 0.388962 1.431464 -0.185179 4 6 0 -0.407156 2.170528 0.888987 5 1 0 -2.626738 1.931236 0.668366 6 1 0 -1.243498 1.353472 -1.748335 7 1 0 0.919598 2.098343 -0.900563 8 1 0 -0.040508 2.757972 1.696926 9 6 0 -1.266676 -0.522757 -0.708472 10 8 0 -0.987553 -1.322988 -1.569514 11 8 0 -1.886984 -0.872359 0.461575 12 6 0 -1.992015 -2.293425 0.754806 13 1 0 -1.054534 -2.594391 1.236552 14 1 0 -2.837903 -2.339838 1.447847 15 1 0 -2.174448 -2.871251 -0.157554 16 6 0 1.319897 0.353551 0.306961 17 8 0 1.244785 -0.381495 1.259481 18 8 0 2.393734 0.325096 -0.555728 19 6 0 3.405752 -0.689859 -0.316325 20 1 0 3.016300 -1.654339 -0.657877 21 1 0 4.242525 -0.346448 -0.933515 22 1 0 3.666149 -0.726917 0.746653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527568 0.000000 3 C 2.110438 1.583118 0.000000 4 C 1.342338 2.112606 1.527695 0.000000 5 H 1.064573 2.340524 3.173761 2.243318 0.000000 6 H 2.234187 1.110318 2.261518 2.884876 2.843872 7 H 2.861014 2.254085 1.112689 2.228895 3.881489 8 H 2.242308 3.175507 2.342304 1.064090 2.903449 9 C 2.591498 1.506880 2.614182 3.247219 3.125306 10 O 3.740988 2.435235 3.376119 4.311118 4.276097 11 O 2.676938 2.355396 3.302395 3.410532 2.906913 12 C 4.115150 3.710143 4.519670 4.738846 4.272951 13 H 4.493663 4.066904 4.506939 4.821239 4.824517 14 H 4.432029 4.355498 5.225145 5.154052 4.346752 15 H 4.729766 4.045835 5.008511 5.444088 4.893934 16 C 3.258108 2.632982 1.506897 2.573494 4.265634 17 O 3.679285 3.303327 2.471092 3.062515 4.548278 18 O 4.365321 3.478327 2.319584 3.652096 5.411399 19 C 5.636035 4.743715 3.690289 4.916590 6.650616 20 H 5.860222 4.812351 4.080261 5.361198 6.816095 21 H 6.367447 5.427730 4.309400 5.592514 7.412195 22 H 5.848514 5.197617 4.033221 5.000726 6.831716 6 7 8 9 10 6 H 0.000000 7 H 2.439781 0.000000 8 H 3.910196 2.846728 0.000000 9 C 2.145248 3.418605 4.248837 0.000000 10 O 2.694610 3.973692 5.312322 1.208169 0.000000 11 O 3.201889 4.307829 4.256156 1.369676 2.266575 12 C 4.486185 5.523167 5.496598 2.408852 2.711671 13 H 4.952866 5.521432 5.466990 2.849525 3.081389 14 H 5.137922 6.271466 5.820234 3.228041 3.682695 15 H 4.609288 5.901020 6.299281 2.577398 2.408208 16 C 3.434396 2.159317 3.092563 2.913654 3.414127 17 O 4.271840 3.304714 3.420466 3.193780 3.724642 18 O 3.963499 2.331608 4.113256 3.760424 3.895773 19 C 5.276492 3.781053 5.274223 4.691831 4.612208 20 H 5.327467 4.305540 5.861541 4.430228 4.119674 21 H 5.800871 4.125522 5.907708 5.516613 5.358343 22 H 5.887072 4.270709 5.175594 5.147022 5.232292 11 12 13 14 15 11 O 0.000000 12 C 1.454801 0.000000 13 H 2.063724 1.096144 0.000000 14 H 2.007604 1.094525 1.813794 0.000000 15 H 2.112232 1.095247 1.809528 1.816558 0.000000 16 C 3.436691 4.263310 3.897746 5.083627 4.777610 17 O 3.268880 3.793027 3.191285 4.531989 4.460720 18 O 4.559972 5.273420 4.860681 6.203725 5.589585 19 C 5.352708 5.731897 5.092427 6.694621 5.993522 20 H 5.089878 5.242836 4.587401 6.259047 5.354909 21 H 6.308227 6.746157 6.149900 7.731555 6.939328 22 H 5.562347 5.871017 5.100226 6.737646 6.287156 16 17 18 19 20 16 C 0.000000 17 O 1.205500 0.000000 18 O 1.377740 2.261491 0.000000 19 C 2.414121 2.692217 1.453144 0.000000 20 H 2.800056 2.904248 2.077543 1.094784 0.000000 21 H 3.251235 3.714418 2.002928 1.095008 1.813886 22 H 2.620237 2.499063 2.102848 1.095036 1.804195 21 22 21 H 0.000000 22 H 1.816571 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2581540 0.7756755 0.6156817 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.9822377415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000459 -0.000155 -0.000264 Rot= 1.000000 -0.000067 0.000020 0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205744178093 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.14D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=1.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.96D-04 Max=2.87D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.65D-05 Max=8.65D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.82D-05 Max=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.82D-06 Max=3.66D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.40D-07 Max=4.57D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.44D-07 Max=7.15D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.82D-09 Max=1.95D-08 NDo= 69 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 0.000206415 -0.000050980 0.000305707 2 6 -0.000053206 -0.000109742 0.000224439 3 6 0.000031101 0.000081655 -0.000218754 4 6 0.000215734 0.000227020 -0.000184920 5 1 0.000030991 -0.000017671 0.000048901 6 1 -0.000028690 -0.000015253 0.000030201 7 1 -0.000014735 -0.000013070 -0.000032841 8 1 0.000027512 0.000032669 -0.000046389 9 6 0.000040820 -0.000141859 0.000214850 10 8 0.000301908 -0.000121742 0.000314778 11 8 -0.000260477 -0.000333571 0.000074539 12 6 -0.000726445 -0.000266447 -0.000389186 13 1 -0.000096258 -0.000057476 -0.000051804 14 1 -0.000061618 -0.000009684 -0.000038688 15 1 -0.000071819 0.000021108 -0.000034362 16 6 0.000103934 0.000182701 -0.000113270 17 8 0.000096634 0.000351896 -0.000068633 18 8 0.000200156 0.000180630 -0.000065114 19 6 0.000052221 0.000051568 0.000020877 20 1 -0.000000651 0.000008289 -0.000000894 21 1 0.000009355 -0.000002152 0.000007885 22 1 -0.000002881 0.000002111 0.000002677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000726445 RMS 0.000170379 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt185 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 37 Maximum DWI gradient std dev = 0.017551704 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17710 NET REACTION COORDINATE UP TO THIS POINT = 8.14707 # OF POINTS ALONG THE PATH = 185 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.599932 1.787851 0.418639 2 6 0 -1.021975 0.961530 -0.728740 3 6 0 0.389694 1.432738 -0.189080 4 6 0 -0.402537 2.174710 0.886001 5 1 0 -2.622609 1.927612 0.679293 6 1 0 -1.250123 1.350681 -1.743500 7 1 0 0.917511 2.096727 -0.909011 8 1 0 -0.033016 2.766569 1.689392 9 6 0 -1.265972 -0.525179 -0.704579 10 8 0 -0.983131 -1.324807 -1.565093 11 8 0 -1.891085 -0.876335 0.462368 12 6 0 -2.005769 -2.298340 0.747843 13 1 0 -1.070795 -2.608910 1.228181 14 1 0 -2.852364 -2.342558 1.440168 15 1 0 -2.191724 -2.869734 -0.167871 16 6 0 1.321876 0.356765 0.304896 17 8 0 1.246365 -0.376694 1.258628 18 8 0 2.396408 0.327521 -0.556800 19 6 0 3.406972 -0.688653 -0.316003 20 1 0 3.016682 -1.652602 -0.658128 21 1 0 4.245012 -0.346302 -0.932020 22 1 0 3.665846 -0.726114 0.747347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527521 0.000000 3 C 2.110460 1.583060 0.000000 4 C 1.342327 2.112557 1.527728 0.000000 5 H 1.064585 2.340491 3.173789 2.243324 0.000000 6 H 2.233457 1.110508 2.260963 2.883002 2.843675 7 H 2.862793 2.254501 1.112553 2.229502 3.883782 8 H 2.242304 3.175464 2.342317 1.064087 2.903470 9 C 2.592925 1.506792 2.615417 3.250364 3.125979 10 O 3.742230 2.434817 3.373739 4.311795 4.278246 11 O 2.680405 2.356234 3.310310 3.421128 2.905909 12 C 4.119471 3.711456 4.531778 4.753695 4.271283 13 H 4.501872 4.071850 4.525104 4.842176 4.825913 14 H 4.435357 4.355627 5.236244 5.168604 4.343509 15 H 4.731523 4.044931 5.017512 5.455112 4.890590 16 C 3.255442 2.632068 1.506882 2.572199 4.262240 17 O 3.673179 3.299370 2.470584 3.060619 4.540310 18 O 4.365178 3.480930 2.320264 3.650736 5.410984 19 C 5.633991 4.744368 3.690579 4.914877 6.647653 20 H 5.857411 4.811384 4.079263 5.359450 6.812358 21 H 6.367280 5.430736 4.310501 5.591101 7.411560 22 H 5.844355 5.196406 4.033696 4.998574 6.825800 6 7 8 9 10 6 H 0.000000 7 H 2.439589 0.000000 8 H 3.907792 2.846734 0.000000 9 C 2.144402 3.418155 4.252868 0.000000 10 O 2.694690 3.968599 5.313545 1.208259 0.000000 11 O 3.199420 4.313698 4.269515 1.369613 2.266298 12 C 4.482538 5.532391 5.516482 2.408512 2.709840 13 H 4.953928 5.537506 5.494131 2.848787 3.075546 14 H 5.132537 6.279957 5.840721 3.227917 3.682587 15 H 4.602295 5.906129 6.314852 2.577209 2.408262 16 C 3.434964 2.159757 3.091879 2.914416 3.411393 17 O 4.269549 3.305241 3.420889 3.191875 3.720614 18 O 3.968917 2.332655 4.110528 3.763238 3.894628 19 C 5.280641 3.782514 5.271972 4.691921 4.608462 20 H 5.329481 4.304291 5.860084 4.428811 4.114430 21 H 5.808163 4.128096 5.904515 5.518575 5.356466 22 H 5.889325 4.273792 5.173767 5.145026 5.226738 11 12 13 14 15 11 O 0.000000 12 C 1.454904 0.000000 13 H 2.064257 1.096063 0.000000 14 H 2.007476 1.094529 1.813800 0.000000 15 H 2.112160 1.095263 1.809274 1.816631 0.000000 16 C 3.445062 4.280071 3.920785 5.098968 4.793661 17 O 3.275250 3.811824 3.217599 4.549413 4.480022 18 O 4.568431 5.289272 4.881626 6.218264 5.605770 19 C 5.358217 5.746357 5.110996 6.708116 6.010362 20 H 5.093552 5.255354 4.602190 6.270932 5.371150 21 H 6.314819 6.760522 6.167955 7.745002 6.955803 22 H 5.566260 5.885499 5.119754 6.751292 6.304272 16 17 18 19 20 16 C 0.000000 17 O 1.205516 0.000000 18 O 1.377677 2.261481 0.000000 19 C 2.413719 2.691654 1.453215 0.000000 20 H 2.799525 2.904464 2.077473 1.094794 0.000000 21 H 3.250998 3.713723 2.003039 1.094985 1.813899 22 H 2.619653 2.497476 2.102955 1.095048 1.804204 21 22 21 H 0.000000 22 H 1.816580 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2590826 0.7744035 0.6141382 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.8747438143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000439 -0.000126 -0.000254 Rot= 1.000000 -0.000067 0.000018 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205816526412 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.14D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=1.81D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.96D-04 Max=2.90D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.67D-05 Max=8.63D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.83D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.83D-06 Max=3.65D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.42D-07 Max=4.62D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.44D-07 Max=7.22D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.80D-09 Max=1.90D-08 NDo= 69 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 0.000190435 -0.000049051 0.000280364 2 6 -0.000049060 -0.000102053 0.000206048 3 6 0.000026535 0.000061106 -0.000193417 4 6 0.000195957 0.000187960 -0.000159456 5 1 0.000028787 -0.000015636 0.000044286 6 1 -0.000025727 -0.000013913 0.000028026 7 1 -0.000013866 -0.000012757 -0.000028719 8 1 0.000024948 0.000027114 -0.000040998 9 6 0.000030585 -0.000133139 0.000196337 10 8 0.000307960 -0.000119656 0.000316553 11 8 -0.000305557 -0.000288597 0.000036809 12 6 -0.000684226 -0.000225666 -0.000353635 13 1 -0.000088264 -0.000049094 -0.000047988 14 1 -0.000057144 -0.000007921 -0.000033488 15 1 -0.000067755 0.000019638 -0.000029972 16 6 0.000100943 0.000156341 -0.000104525 17 8 0.000122107 0.000319302 -0.000054533 18 8 0.000175015 0.000155801 -0.000081163 19 6 0.000074307 0.000074251 0.000012172 20 1 0.000004203 0.000008219 -0.000001196 21 1 0.000010306 0.000002458 0.000006546 22 1 -0.000000489 0.000005292 0.000001952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000684226 RMS 0.000159181 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt186 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 39 Maximum DWI gradient std dev = 0.017245711 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17711 NET REACTION COORDINATE UP TO THIS POINT = 8.32417 # OF POINTS ALONG THE PATH = 186 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.596896 1.786618 0.423919 2 6 0 -1.023058 0.959321 -0.724767 3 6 0 0.390383 1.433735 -0.192782 4 6 0 -0.398026 2.178436 0.883269 5 1 0 -2.618501 1.924136 0.689959 6 1 0 -1.256530 1.347951 -1.738711 7 1 0 0.915404 2.095011 -0.917052 8 1 0 -0.025707 2.774387 1.682327 9 6 0 -1.265385 -0.527571 -0.700745 10 8 0 -0.978269 -1.326773 -1.560352 11 8 0 -1.896113 -0.880018 0.462738 12 6 0 -2.019712 -2.302792 0.741061 13 1 0 -1.087021 -2.622379 1.219749 14 1 0 -2.866747 -2.344885 1.432988 15 1 0 -2.209219 -2.868125 -0.177694 16 6 0 1.323943 0.359724 0.302833 17 8 0 1.248395 -0.372040 1.257885 18 8 0 2.398935 0.329786 -0.558160 19 6 0 3.408679 -0.686935 -0.315842 20 1 0 3.018170 -1.650631 -0.658459 21 1 0 4.247780 -0.345171 -0.930703 22 1 0 3.666037 -0.724534 0.747884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527478 0.000000 3 C 2.110480 1.583001 0.000000 4 C 1.342316 2.112506 1.527761 0.000000 5 H 1.064596 2.340460 3.173816 2.243333 0.000000 6 H 2.232767 1.110687 2.260437 2.881234 2.843483 7 H 2.864430 2.254861 1.112429 2.230070 3.885893 8 H 2.242300 3.175416 2.342330 1.064083 2.903497 9 C 2.594270 1.506701 2.616547 3.253288 3.126635 10 O 3.743425 2.434427 3.371033 4.312128 4.280498 11 O 2.683651 2.357024 3.318317 3.431508 2.904609 12 C 4.123424 3.712594 4.543375 4.767755 4.269435 13 H 4.509165 4.076004 4.542029 4.861662 4.826686 14 H 4.438475 4.355786 5.246904 5.182394 4.340306 15 H 4.733235 4.044207 5.026347 5.465697 4.887341 16 C 3.252997 2.631329 1.506874 2.570953 4.259121 17 O 3.667558 3.295896 2.470110 3.058753 4.532973 18 O 4.365032 3.483405 2.320881 3.649414 5.410584 19 C 5.632183 4.745279 3.690866 4.913168 6.645015 20 H 5.855344 4.811213 4.078656 5.358085 6.809496 21 H 6.367084 5.433769 4.311443 5.589508 7.410945 22 H 5.840317 5.195351 4.033966 4.996216 6.820133 6 7 8 9 10 6 H 0.000000 7 H 2.439368 0.000000 8 H 3.905527 2.846754 0.000000 9 C 2.143604 3.417684 4.256613 0.000000 10 O 2.695067 3.963387 5.314306 1.208339 0.000000 11 O 3.196763 4.319635 4.282580 1.369573 2.266037 12 C 4.478799 5.541202 5.535321 2.408158 2.708084 13 H 4.954265 5.552422 5.519551 2.847513 3.069102 14 H 5.127330 6.288086 5.860087 3.227973 3.682796 15 H 4.595617 5.911230 6.329719 2.577324 2.408890 16 C 3.435598 2.160149 3.091142 2.915319 3.408212 17 O 4.267623 3.305688 3.421036 3.190535 3.716451 18 O 3.974014 2.333600 4.107888 3.765984 3.892825 19 C 5.284836 3.783794 5.269576 4.692592 4.604727 20 H 5.332119 4.303293 5.858775 4.428532 4.109723 21 H 5.815235 4.130303 5.901039 5.520973 5.354586 22 H 5.891520 4.276427 5.171519 5.143563 5.221132 11 12 13 14 15 11 O 0.000000 12 C 1.455001 0.000000 13 H 2.064829 1.095988 0.000000 14 H 2.007324 1.094533 1.813807 0.000000 15 H 2.112051 1.095274 1.809024 1.816706 0.000000 16 C 3.454171 4.296634 3.942895 5.114103 4.809694 17 O 3.283022 3.830853 3.243401 4.566966 4.499603 18 O 4.577478 5.304987 4.901850 6.232651 5.621964 19 C 5.365099 5.761551 5.129844 6.722215 6.028056 20 H 5.099128 5.269177 4.617852 6.283979 5.388787 21 H 6.322592 6.775584 6.186294 7.759020 6.973175 22 H 5.571624 5.900736 5.139653 6.765513 6.322208 16 17 18 19 20 16 C 0.000000 17 O 1.205533 0.000000 18 O 1.377611 2.261486 0.000000 19 C 2.413374 2.691208 1.453279 0.000000 20 H 2.799288 2.905042 2.077393 1.094803 0.000000 21 H 3.250740 3.713078 2.003143 1.094965 1.813914 22 H 2.618986 2.495865 2.103066 1.095061 1.804214 21 22 21 H 0.000000 22 H 1.816589 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2602738 0.7729817 0.6125669 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.7648045151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000421 -0.000096 -0.000243 Rot= 1.000000 -0.000066 0.000017 0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205883790279 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.14D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=1.82D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.96D-04 Max=2.93D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.68D-05 Max=8.60D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.83D-05 Max=2.05D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.84D-06 Max=3.64D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.43D-07 Max=4.66D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.44D-07 Max=7.31D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.79D-09 Max=1.86D-08 NDo= 69 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 0.000174339 -0.000048848 0.000256619 2 6 -0.000044508 -0.000095328 0.000188397 3 6 0.000022723 0.000044560 -0.000170220 4 6 0.000177325 0.000153440 -0.000135778 5 1 0.000026505 -0.000014077 0.000040030 6 1 -0.000023015 -0.000012716 0.000025846 7 1 -0.000012932 -0.000012083 -0.000025052 8 1 0.000022564 0.000022343 -0.000035822 9 6 0.000023651 -0.000125962 0.000179445 10 8 0.000313219 -0.000118334 0.000319012 11 8 -0.000337926 -0.000246269 0.000004411 12 6 -0.000646372 -0.000188523 -0.000320054 13 1 -0.000081199 -0.000041880 -0.000044040 14 1 -0.000053252 -0.000006095 -0.000029005 15 1 -0.000064104 0.000018218 -0.000026164 16 6 0.000097510 0.000133450 -0.000096899 17 8 0.000139815 0.000286568 -0.000046285 18 8 0.000154313 0.000136991 -0.000092583 19 6 0.000091039 0.000092309 0.000003294 20 1 0.000007933 0.000008349 -0.000001466 21 1 0.000010826 0.000006096 0.000005163 22 1 0.000001546 0.000007791 0.000001153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646372 RMS 0.000149663 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt187 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 45 Maximum DWI gradient std dev = 0.016723126 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17711 NET REACTION COORDINATE UP TO THIS POINT = 8.50129 # OF POINTS ALONG THE PATH = 187 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.593927 1.785317 0.429093 2 6 0 -1.024100 0.957123 -0.720890 3 6 0 0.391030 1.434486 -0.196260 4 6 0 -0.393669 2.181693 0.880812 5 1 0 -2.614463 1.920765 0.700290 6 1 0 -1.262669 1.345281 -1.734011 7 1 0 0.913291 2.093257 -0.924624 8 1 0 -0.018658 2.781396 1.675788 9 6 0 -1.264875 -0.529930 -0.696982 10 8 0 -0.972971 -1.328898 -1.555290 11 8 0 -1.901963 -0.883366 0.462706 12 6 0 -2.033806 -2.306749 0.734511 13 1 0 -1.103201 -2.634782 1.211385 14 1 0 -2.881058 -2.346752 1.426304 15 1 0 -2.226864 -2.866419 -0.186974 16 6 0 1.326079 0.362429 0.300772 17 8 0 1.250802 -0.367606 1.257190 18 8 0 2.401334 0.331939 -0.559763 19 6 0 3.410819 -0.684746 -0.315868 20 1 0 3.020615 -1.648434 -0.658887 21 1 0 4.250771 -0.343152 -0.929628 22 1 0 3.666718 -0.722253 0.748224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527439 0.000000 3 C 2.110498 1.582942 0.000000 4 C 1.342305 2.112455 1.527794 0.000000 5 H 1.064607 2.340431 3.173840 2.243345 0.000000 6 H 2.232125 1.110854 2.259946 2.879591 2.843299 7 H 2.865924 2.255170 1.112317 2.230598 3.887820 8 H 2.242297 3.175367 2.342344 1.064079 2.903530 9 C 2.595513 1.506608 2.617570 3.255969 3.127245 10 O 3.744556 2.434076 3.368049 4.312126 4.282808 11 O 2.686612 2.357741 3.326333 3.441561 2.902973 12 C 4.126958 3.713565 4.554450 4.780959 4.267343 13 H 4.515537 4.079427 4.557756 4.879667 4.826815 14 H 4.441298 4.355953 5.257094 5.195332 4.337035 15 H 4.734849 4.043659 5.035001 5.475783 4.884117 16 C 3.250771 2.630740 1.506872 2.569767 4.256277 17 O 3.662418 3.292853 2.469668 3.056938 4.526262 18 O 4.364889 3.485744 2.321437 3.648135 5.410206 19 C 5.630600 4.746396 3.691148 4.911481 6.642687 20 H 5.853917 4.811703 4.078375 5.357041 6.807397 21 H 6.366868 5.436778 4.312242 5.587787 7.410358 22 H 5.836450 5.194456 4.034069 4.993719 6.814770 6 7 8 9 10 6 H 0.000000 7 H 2.439135 0.000000 8 H 3.903424 2.846789 0.000000 9 C 2.142860 3.417212 4.260044 0.000000 10 O 2.695755 3.958139 5.314612 1.208408 0.000000 11 O 3.193920 4.325577 4.295216 1.369552 2.265796 12 C 4.474995 5.549609 5.553022 2.407803 2.706428 13 H 4.953957 5.566249 5.543184 2.845770 3.062154 14 H 5.122293 6.295842 5.878221 3.228194 3.683304 15 H 4.589271 5.916340 6.343805 2.577734 2.410084 16 C 3.436271 2.160498 3.090370 2.916309 3.404583 17 O 4.266005 3.306066 3.420960 3.189634 3.712047 18 O 3.978774 2.334446 4.105349 3.768652 3.890423 19 C 5.289010 3.784908 5.267081 4.693754 4.600947 20 H 5.335237 4.302520 5.857583 4.429213 4.105408 21 H 5.822016 4.132177 5.897374 5.523710 5.352629 22 H 5.893645 4.278654 5.168939 5.142589 5.215450 11 12 13 14 15 11 O 0.000000 12 C 1.455088 0.000000 13 H 2.065430 1.095920 0.000000 14 H 2.007150 1.094539 1.813816 0.000000 15 H 2.111905 1.095278 1.808779 1.816780 0.000000 16 C 3.463882 4.312942 3.964075 5.128985 4.825635 17 O 3.291981 3.849951 3.268565 4.584527 4.519273 18 O 4.587022 5.320554 4.921399 6.246881 5.638145 19 C 5.373199 5.777381 5.148933 6.736850 6.046467 20 H 5.106376 5.284138 4.634292 6.298049 5.407608 21 H 6.331395 6.791243 6.204879 7.773534 6.991292 22 H 5.578323 5.916654 5.159885 6.780278 6.340848 16 17 18 19 20 16 C 0.000000 17 O 1.205551 0.000000 18 O 1.377543 2.261506 0.000000 19 C 2.413081 2.690867 1.453339 0.000000 20 H 2.799280 2.905875 2.077309 1.094812 0.000000 21 H 3.250470 3.712491 2.003239 1.094947 1.813931 22 H 2.618271 2.494288 2.103176 1.095073 1.804223 21 22 21 H 0.000000 22 H 1.816597 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2617263 0.7714349 0.6109810 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.6541460450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000405 -0.000068 -0.000231 Rot= 1.000000 -0.000065 0.000015 0.000048 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205946689136 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.14D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=1.83D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.96D-04 Max=2.96D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.70D-05 Max=8.56D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=2.06D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.84D-06 Max=3.63D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.44D-07 Max=4.71D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.45D-07 Max=7.40D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.78D-09 Max=1.82D-08 NDo= 69 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 0.000158485 -0.000049480 0.000234324 2 6 -0.000039765 -0.000089431 0.000171773 3 6 0.000019683 0.000031428 -0.000149185 4 6 0.000160007 0.000123538 -0.000114246 5 1 0.000024192 -0.000012850 0.000036129 6 1 -0.000020539 -0.000011667 0.000023690 7 1 -0.000011957 -0.000011170 -0.000021828 8 1 0.000020381 0.000018321 -0.000030981 9 6 0.000019256 -0.000120210 0.000164428 10 8 0.000317327 -0.000117411 0.000322235 11 8 -0.000359695 -0.000207511 -0.000022883 12 6 -0.000612336 -0.000155299 -0.000289056 13 1 -0.000075010 -0.000035727 -0.000040108 14 1 -0.000049883 -0.000004299 -0.000025231 15 1 -0.000060755 0.000016875 -0.000022919 16 6 0.000093838 0.000113879 -0.000090316 17 8 0.000151009 0.000254079 -0.000042795 18 8 0.000137818 0.000123603 -0.000099773 19 6 0.000103046 0.000106176 -0.000005602 20 1 0.000010654 0.000008623 -0.000001727 21 1 0.000010981 0.000008858 0.000003756 22 1 0.000003263 0.000009674 0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000612336 RMS 0.000141552 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt188 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 19 Maximum DWI gradient std dev = 0.016053270 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17712 NET REACTION COORDINATE UP TO THIS POINT = 8.67841 # OF POINTS ALONG THE PATH = 188 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.591052 1.783943 0.434126 2 6 0 -1.025081 0.954943 -0.717137 3 6 0 0.391636 1.435024 -0.199497 4 6 0 -0.389501 2.184489 0.878641 5 1 0 -2.610538 1.917474 0.710220 6 1 0 -1.268505 1.342664 -1.729436 7 1 0 0.911188 2.091519 -0.931688 8 1 0 -0.011927 2.787605 1.669808 9 6 0 -1.264407 -0.532252 -0.693292 10 8 0 -0.967253 -1.331189 -1.549908 11 8 0 -1.908518 -0.886356 0.462302 12 6 0 -2.048010 -2.310201 0.728226 13 1 0 -1.119327 -2.646134 1.203202 14 1 0 -2.895311 -2.348122 1.420087 15 1 0 -2.244574 -2.864612 -0.195692 16 6 0 1.328264 0.364890 0.298715 17 8 0 1.253507 -0.363458 1.256482 18 8 0 2.403629 0.334036 -0.561559 19 6 0 3.413328 -0.682137 -0.316103 20 1 0 3.023849 -1.646018 -0.659427 21 1 0 4.253925 -0.340363 -0.928852 22 1 0 3.667876 -0.719365 0.748335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527406 0.000000 3 C 2.110515 1.582882 0.000000 4 C 1.342294 2.112404 1.527827 0.000000 5 H 1.064618 2.340403 3.173861 2.243360 0.000000 6 H 2.231538 1.111005 2.259494 2.878087 2.843128 7 H 2.867273 2.255433 1.112216 2.231083 3.889564 8 H 2.242294 3.175316 2.342358 1.064075 2.903569 9 C 2.596638 1.506517 2.618490 3.258391 3.127791 10 O 3.745606 2.433773 3.364836 4.311802 4.285135 11 O 2.689252 2.358372 3.334290 3.451208 2.900992 12 C 4.130051 3.714380 4.565003 4.793278 4.264974 13 H 4.521016 4.082198 4.572355 4.896213 4.826310 14 H 4.443779 4.356113 5.266808 5.207379 4.333626 15 H 4.736330 4.043274 5.043459 5.485335 4.880876 16 C 3.248762 2.630275 1.506875 2.568651 4.253706 17 O 3.657748 3.290185 2.469258 3.055204 4.520166 18 O 4.364756 3.487948 2.321934 3.646907 5.409858 19 C 5.629229 4.747666 3.691421 4.909834 6.640654 20 H 5.853017 4.812709 4.078345 5.356249 6.805934 21 H 6.366643 5.439720 4.312915 5.585993 7.409807 22 H 5.832804 5.193723 4.034046 4.991158 6.809762 6 7 8 9 10 6 H 0.000000 7 H 2.438903 0.000000 8 H 3.901499 2.846833 0.000000 9 C 2.142177 3.416757 4.263144 0.000000 10 O 2.696753 3.952932 5.314478 1.208467 0.000000 11 O 3.190902 4.331477 4.307332 1.369549 2.265578 12 C 4.471146 5.557636 5.569545 2.407457 2.704883 13 H 4.953093 5.579078 5.565031 2.843631 3.054803 14 H 5.117410 6.303229 5.895078 3.228560 3.684077 15 H 4.583257 5.921466 6.357071 2.578416 2.411811 16 C 3.436953 2.160808 3.089588 2.917342 3.400513 17 O 4.264634 3.306386 3.420725 3.189044 3.707304 18 O 3.983194 2.335192 4.102915 3.771246 3.887499 19 C 5.293099 3.785871 5.264535 4.695311 4.597068 20 H 5.338675 4.301936 5.856474 4.430662 4.101338 21 H 5.828444 4.133758 5.893617 5.526690 5.350528 22 H 5.895691 4.280523 5.166131 5.142054 5.209671 11 12 13 14 15 11 O 0.000000 12 C 1.455167 0.000000 13 H 2.066054 1.095858 0.000000 14 H 2.006956 1.094545 1.813827 0.000000 15 H 2.111726 1.095277 1.808540 1.816855 0.000000 16 C 3.474066 4.328951 3.984353 5.143587 4.841414 17 O 3.301901 3.868964 3.292992 4.601994 4.538849 18 O 4.596984 5.335974 4.940345 6.260962 5.654289 19 C 5.382348 5.793741 5.168224 6.751947 6.065439 20 H 5.115038 5.300045 4.651401 6.312985 5.427366 21 H 6.341067 6.807390 6.223671 7.788465 7.009982 22 H 5.586222 5.933171 5.180411 6.795552 6.360058 16 17 18 19 20 16 C 0.000000 17 O 1.205569 0.000000 18 O 1.377474 2.261537 0.000000 19 C 2.412833 2.690615 1.453392 0.000000 20 H 2.799429 2.906851 2.077225 1.094821 0.000000 21 H 3.250200 3.711971 2.003326 1.094931 1.813949 22 H 2.617547 2.492802 2.103283 1.095084 1.804231 21 22 21 H 0.000000 22 H 1.816604 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2634316 0.7697887 0.6093916 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.5442492488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000391 -0.000041 -0.000219 Rot= 1.000000 -0.000064 0.000014 0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206005838712 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.14D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=1.83D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=2.98D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.71D-05 Max=8.51D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=2.07D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.84D-06 Max=3.62D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.45D-07 Max=4.75D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.45D-07 Max=7.48D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.30D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=1.78D-08 NDo= 69 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 0.000143301 -0.000050359 0.000213538 2 6 -0.000035007 -0.000084378 0.000156368 3 6 0.000017266 0.000021204 -0.000130339 4 6 0.000144169 0.000098157 -0.000095088 5 1 0.000021901 -0.000011846 0.000032558 6 1 -0.000018304 -0.000010774 0.000021603 7 1 -0.000010990 -0.000010126 -0.000019021 8 1 0.000018387 0.000014980 -0.000026564 9 6 0.000016772 -0.000115614 0.000151272 10 8 0.000320039 -0.000116598 0.000326080 11 8 -0.000372936 -0.000172821 -0.000045510 12 6 -0.000581578 -0.000126026 -0.000260951 13 1 -0.000069602 -0.000030513 -0.000036293 14 1 -0.000046978 -0.000002603 -0.000022116 15 1 -0.000057638 0.000015621 -0.000020196 16 6 0.000090100 0.000097274 -0.000084660 17 8 0.000156879 0.000222272 -0.000042899 18 8 0.000125037 0.000114852 -0.000103294 19 6 0.000111109 0.000116438 -0.000014317 20 1 0.000012506 0.000008969 -0.000001995 21 1 0.000010863 0.000010865 0.000002356 22 1 0.000004701 0.000011027 -0.000000532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000581578 RMS 0.000134605 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt189 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 17 Maximum DWI gradient std dev = 0.015326170 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17713 NET REACTION COORDINATE UP TO THIS POINT = 8.85554 # OF POINTS ALONG THE PATH = 189 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.588289 1.782497 0.438988 2 6 0 -1.025987 0.952785 -0.713522 3 6 0 0.392206 1.435380 -0.202486 4 6 0 -0.385546 2.186846 0.876752 5 1 0 -2.606756 1.914248 0.719700 6 1 0 -1.274013 1.340087 -1.725014 7 1 0 0.909108 2.089840 -0.938230 8 1 0 -0.005556 2.793046 1.664392 9 6 0 -1.263952 -0.534539 -0.689670 10 8 0 -0.961139 -1.333650 -1.544208 11 8 0 -1.915668 -0.888983 0.461561 12 6 0 -2.062283 -2.313155 0.722224 13 1 0 -1.135396 -2.656474 1.195295 14 1 0 -2.909517 -2.348985 1.414288 15 1 0 -2.262264 -2.862708 -0.203853 16 6 0 1.330482 0.367121 0.296665 17 8 0 1.256437 -0.359651 1.255706 18 8 0 2.405847 0.336128 -0.563494 19 6 0 3.416145 -0.679160 -0.316562 20 1 0 3.027701 -1.643393 -0.660097 21 1 0 4.257184 -0.336927 -0.928421 22 1 0 3.669489 -0.715969 0.748188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527379 0.000000 3 C 2.110530 1.582822 0.000000 4 C 1.342284 2.112355 1.527859 0.000000 5 H 1.064628 2.340378 3.173880 2.243379 0.000000 6 H 2.231009 1.111141 2.259083 2.876727 2.842972 7 H 2.868481 2.255655 1.112126 2.231524 3.891127 8 H 2.242290 3.175266 2.342372 1.064071 2.903613 9 C 2.597637 1.506429 2.619310 3.260554 3.128260 10 O 3.746565 2.433522 3.361441 4.311177 4.287444 11 O 2.691559 2.358911 3.342140 3.460402 2.898680 12 C 4.132706 3.715056 4.575054 4.804720 4.262323 13 H 4.525657 4.084397 4.585916 4.911363 4.825204 14 H 4.445896 4.356254 5.276054 5.218538 4.330043 15 H 4.737659 4.043035 5.051710 5.494340 4.877596 16 C 3.246963 2.629910 1.506881 2.567616 4.251401 17 O 3.653531 3.287827 2.468878 3.053581 4.514663 18 O 4.364639 3.490022 2.322376 3.645728 5.409551 19 C 5.628052 4.749038 3.691680 4.908242 6.638897 20 H 5.852527 4.814081 4.078491 5.355641 6.804980 21 H 6.366422 5.442558 4.313481 5.584176 7.409303 22 H 5.829422 5.193152 4.033940 4.988604 6.805153 6 7 8 9 10 6 H 0.000000 7 H 2.438683 0.000000 8 H 3.899762 2.846884 0.000000 9 C 2.141556 3.416334 4.265910 0.000000 10 O 2.698045 3.947824 5.313932 1.208515 0.000000 11 O 3.187724 4.337298 4.318873 1.369560 2.265383 12 C 4.467272 5.565307 5.584899 2.407125 2.703454 13 H 4.951759 5.591012 5.585146 2.841166 3.047147 14 H 5.112665 6.310262 5.910670 3.229046 3.685076 15 H 4.577561 5.926605 6.369508 2.579344 2.414021 16 C 3.437622 2.161083 3.088817 2.918379 3.396022 17 O 4.263447 3.306659 3.420402 3.188641 3.702139 18 O 3.987283 2.335842 4.100584 3.773778 3.884141 19 C 5.297044 3.786696 5.261980 4.697173 4.593048 20 H 5.342279 4.301490 5.855416 4.432687 4.097370 21 H 5.834473 4.135082 5.889853 5.529828 5.348229 22 H 5.897653 4.282087 5.163195 5.141905 5.203780 11 12 13 14 15 11 O 0.000000 12 C 1.455235 0.000000 13 H 2.066692 1.095803 0.000000 14 H 2.006747 1.094551 1.813839 0.000000 15 H 2.111515 1.095271 1.808308 1.816929 0.000000 16 C 3.484606 4.344634 4.003776 5.157898 4.856968 17 O 3.312568 3.887761 3.316611 4.619282 4.558164 18 O 4.607290 5.351257 4.958770 6.274914 5.670375 19 C 5.392377 5.810524 5.187679 6.767434 6.084810 20 H 5.124856 5.316703 4.669067 6.328625 5.447808 21 H 6.351450 6.823912 6.242627 7.803734 7.029066 22 H 5.595183 5.950201 5.201191 6.811296 6.379699 16 17 18 19 20 16 C 0.000000 17 O 1.205588 0.000000 18 O 1.377404 2.261579 0.000000 19 C 2.412621 2.690437 1.453440 0.000000 20 H 2.799663 2.907863 2.077147 1.094829 0.000000 21 H 3.249939 3.711524 2.003404 1.094916 1.813968 22 H 2.616851 2.491457 2.103381 1.095094 1.804238 21 22 21 H 0.000000 22 H 1.816611 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2653761 0.7680678 0.6078069 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.4362999431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000379 -0.000016 -0.000209 Rot= 1.000000 -0.000062 0.000012 0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206061757341 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.14D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.83D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=3.00D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.71D-05 Max=8.46D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=2.08D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.84D-06 Max=3.60D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.46D-07 Max=4.80D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.45D-07 Max=7.57D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.29D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.76D-09 Max=1.74D-08 NDo= 69 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 0.000129114 -0.000051114 0.000194347 2 6 -0.000030404 -0.000080009 0.000142325 3 6 0.000015415 0.000013311 -0.000113656 4 6 0.000129871 0.000076953 -0.000078394 5 1 0.000019702 -0.000010994 0.000029326 6 1 -0.000016303 -0.000010019 0.000019623 7 1 -0.000010058 -0.000009047 -0.000016593 8 1 0.000016589 0.000012234 -0.000022636 9 6 0.000015614 -0.000111999 0.000139902 10 8 0.000321239 -0.000115694 0.000330257 11 8 -0.000379516 -0.000142338 -0.000064037 12 6 -0.000553613 -0.000100575 -0.000235823 13 1 -0.000064871 -0.000026109 -0.000032660 14 1 -0.000044481 -0.000001051 -0.000019588 15 1 -0.000054693 0.000014451 -0.000017941 16 6 0.000086362 0.000083309 -0.000079831 17 8 0.000158531 0.000191608 -0.000045564 18 8 0.000115364 0.000109859 -0.000103824 19 6 0.000116026 0.000123707 -0.000022601 20 1 0.000013648 0.000009318 -0.000002283 21 1 0.000010559 0.000012258 0.000000998 22 1 0.000005905 0.000011941 -0.000001347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553613 RMS 0.000128613 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= -0.0000002882 Current lowest Hessian eigenvalue = 0.0000003008 Pt190 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 15 Maximum DWI gradient std dev = 0.014644020 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17714 NET REACTION COORDINATE UP TO THIS POINT = 9.03268 # OF POINTS ALONG THE PATH = 190 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.585649 1.780986 0.443661 2 6 0 -1.026809 0.950652 -0.710055 3 6 0 0.392742 1.435585 -0.205230 4 6 0 -0.381813 2.188800 0.875131 5 1 0 -2.603137 1.911083 0.728701 6 1 0 -1.279181 1.337538 -1.720764 7 1 0 0.907063 2.088246 -0.944253 8 1 0 0.000436 2.797777 1.659523 9 6 0 -1.263488 -0.536792 -0.686108 10 8 0 -0.954664 -1.336274 -1.538197 11 8 0 -1.923306 -0.891255 0.460520 12 6 0 -2.076587 -2.315633 0.716509 13 1 0 -1.151405 -2.665855 1.187738 14 1 0 -2.923693 -2.349352 1.408848 15 1 0 -2.279847 -2.860719 -0.211478 16 6 0 1.332720 0.369138 0.294621 17 8 0 1.259520 -0.356226 1.254816 18 8 0 2.408016 0.338264 -0.565516 19 6 0 3.419210 -0.675869 -0.317251 20 1 0 3.032011 -1.640570 -0.660906 21 1 0 4.260498 -0.332962 -0.928365 22 1 0 3.671528 -0.712162 0.747769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527357 0.000000 3 C 2.110544 1.582762 0.000000 4 C 1.342274 2.112308 1.527890 0.000000 5 H 1.064638 2.340354 3.173897 2.243402 0.000000 6 H 2.230539 1.111262 2.258713 2.875515 2.842831 7 H 2.869552 2.255844 1.112046 2.231920 3.892514 8 H 2.242287 3.175217 2.342387 1.064067 2.903662 9 C 2.598511 1.506346 2.620040 3.262463 3.128647 10 O 3.747428 2.433322 3.357902 4.310273 4.289710 11 O 2.693542 2.359359 3.349849 3.469126 2.896064 12 C 4.134943 3.715607 4.584629 4.815323 4.259404 13 H 4.529527 4.086106 4.598539 4.925207 4.823546 14 H 4.447656 4.356368 5.284860 5.228846 4.326276 15 H 4.738834 4.042924 5.059744 5.502808 4.874274 16 C 3.245367 2.629622 1.506890 2.566667 4.249351 17 O 3.649745 3.285719 2.468527 3.052096 4.509724 18 O 4.364544 3.491981 2.322767 3.644597 5.409289 19 C 5.627054 4.750468 3.691923 4.906717 6.637394 20 H 5.852341 4.815689 4.078738 5.355153 6.804420 21 H 6.366213 5.445268 4.313956 5.582376 7.408852 22 H 5.826336 5.192743 4.033790 4.986118 6.800971 6 7 8 9 10 6 H 0.000000 7 H 2.438482 0.000000 8 H 3.898212 2.846938 0.000000 9 C 2.140998 3.415956 4.268353 0.000000 10 O 2.699613 3.942859 5.313004 1.208553 0.000000 11 O 3.184401 4.343018 4.329821 1.369584 2.265211 12 C 4.463386 5.572652 5.599130 2.406811 2.702139 13 H 4.950036 5.602156 5.603623 2.838445 3.039278 14 H 5.108038 6.316966 5.925058 3.229628 3.686255 15 H 4.572159 5.931747 6.381138 2.580484 2.416656 16 C 3.438256 2.161325 3.088077 2.919389 3.391132 17 O 4.262384 3.306898 3.420061 3.188315 3.696488 18 O 3.991061 2.336395 4.098346 3.776268 3.880438 19 C 5.300805 3.787393 5.259455 4.699261 4.588858 20 H 5.345914 4.301134 5.854379 4.435117 4.093386 21 H 5.840078 4.136185 5.886155 5.533051 5.345695 22 H 5.899530 4.283397 5.160222 5.142095 5.197770 11 12 13 14 15 11 O 0.000000 12 C 1.455293 0.000000 13 H 2.067337 1.095752 0.000000 14 H 2.006526 1.094558 1.813854 0.000000 15 H 2.111278 1.095260 1.808082 1.817000 0.000000 16 C 3.495399 4.359972 4.022402 5.171918 4.872243 17 O 3.323784 3.906233 3.339378 4.636329 4.577076 18 O 4.617880 5.366416 4.976756 6.288760 5.686378 19 C 5.403128 5.827630 5.207260 6.783242 6.104425 20 H 5.135585 5.333925 4.687181 6.344813 5.468691 21 H 6.362400 6.840705 6.261707 7.819271 7.048376 22 H 5.605066 5.967657 5.222181 6.827471 6.399635 16 17 18 19 20 16 C 0.000000 17 O 1.205606 0.000000 18 O 1.377335 2.261629 0.000000 19 C 2.412440 2.690320 1.453484 0.000000 20 H 2.799919 2.908823 2.077078 1.094838 0.000000 21 H 3.249696 3.711157 2.003471 1.094903 1.813989 22 H 2.616215 2.490296 2.103468 1.095102 1.804242 21 22 21 H 0.000000 22 H 1.816618 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2675423 0.7662943 0.6062330 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.3311774679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000369 0.000006 -0.000200 Rot= 1.000000 -0.000061 0.000010 0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206114878233 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.14D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.83D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=3.02D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.72D-05 Max=8.40D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=2.08D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.84D-06 Max=3.59D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.46D-07 Max=4.84D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.45D-07 Max=7.65D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.28D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.75D-09 Max=1.74D-08 NDo= 69 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 0.000116163 -0.000051549 0.000176844 2 6 -0.000026092 -0.000076225 0.000129696 3 6 0.000014007 0.000007284 -0.000099074 4 6 0.000117130 0.000059480 -0.000064112 5 1 0.000017648 -0.000010251 0.000026428 6 1 -0.000014530 -0.000009387 0.000017787 7 1 -0.000009188 -0.000008005 -0.000014506 8 1 0.000014980 0.000009994 -0.000019219 9 6 0.000015316 -0.000109140 0.000130133 10 8 0.000320890 -0.000114552 0.000334469 11 8 -0.000381056 -0.000115963 -0.000079064 12 6 -0.000528011 -0.000078686 -0.000213597 13 1 -0.000060714 -0.000022393 -0.000029245 14 1 -0.000042339 0.000000331 -0.000017566 15 1 -0.000051884 0.000013355 -0.000016097 16 6 0.000082692 0.000071579 -0.000075709 17 8 0.000156971 0.000162521 -0.000049927 18 8 0.000108173 0.000107725 -0.000102053 19 6 0.000118563 0.000128584 -0.000030220 20 1 0.000014238 0.000009624 -0.000002585 21 1 0.000010141 0.000013168 -0.000000280 22 1 0.000006903 0.000012508 -0.000002105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000528011 RMS 0.000123401 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt191 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 15 Maximum DWI gradient std dev = 0.014098518 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17715 NET REACTION COORDINATE UP TO THIS POINT = 9.20983 # OF POINTS ALONG THE PATH = 191 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.583137 1.779423 0.448132 2 6 0 -1.027544 0.948545 -0.706738 3 6 0 0.393251 1.435666 -0.207739 4 6 0 -0.378303 2.190391 0.873756 5 1 0 -2.599691 1.907976 0.737214 6 1 0 -1.284013 1.335004 -1.716695 7 1 0 0.905060 2.086755 -0.949780 8 1 0 0.006050 2.801865 1.655168 9 6 0 -1.263000 -0.539011 -0.682595 10 8 0 -0.947868 -1.339054 -1.531885 11 8 0 -1.931339 -0.893189 0.459216 12 6 0 -2.090886 -2.317666 0.711075 13 1 0 -1.167352 -2.674341 1.180588 14 1 0 -2.937851 -2.349253 1.403699 15 1 0 -2.297243 -2.858660 -0.218605 16 6 0 1.334963 0.370958 0.292586 17 8 0 1.262694 -0.353209 1.253776 18 8 0 2.410161 0.340482 -0.567579 19 6 0 3.422469 -0.672313 -0.318167 20 1 0 3.036642 -1.637559 -0.661862 21 1 0 4.263828 -0.328572 -0.928695 22 1 0 3.673962 -0.708032 0.747074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527339 0.000000 3 C 2.110555 1.582702 0.000000 4 C 1.342265 2.112263 1.527919 0.000000 5 H 1.064649 2.340331 3.173912 2.243427 0.000000 6 H 2.230125 1.111369 2.258383 2.874445 2.842705 7 H 2.870493 2.256004 1.111976 2.232273 3.893737 8 H 2.242284 3.175171 2.342402 1.064064 2.903715 9 C 2.599262 1.506268 2.620688 3.264131 3.128952 10 O 3.748191 2.433172 3.354256 4.309118 4.291915 11 O 2.695222 2.359719 3.357397 3.477389 2.893182 12 C 4.136796 3.716049 4.593763 4.825141 4.256244 13 H 4.532702 4.087401 4.610324 4.937850 4.821391 14 H 4.449081 4.356453 5.293258 5.238367 4.322332 15 H 4.739862 4.042921 5.067554 5.510762 4.870922 16 C 3.243959 2.629390 1.506900 2.565809 4.247542 17 O 3.646359 3.283804 2.468204 3.050769 4.505309 18 O 4.364476 3.493841 2.323110 3.643507 5.409079 19 C 5.626217 4.751924 3.692144 4.905265 6.636123 20 H 5.852368 4.817422 4.079026 5.354734 6.804152 21 H 6.366026 5.447836 4.314357 5.580626 7.408461 22 H 5.823563 5.192492 4.033630 4.983749 6.797228 6 7 8 9 10 6 H 0.000000 7 H 2.438305 0.000000 8 H 3.896845 2.846990 0.000000 9 C 2.140499 3.415629 4.270488 0.000000 10 O 2.701432 3.938065 5.311730 1.208583 0.000000 11 O 3.180953 4.348620 4.340184 1.369617 2.265060 12 C 4.459496 5.579700 5.612312 2.406517 2.700934 13 H 4.948000 5.612610 5.620581 2.835531 3.031282 14 H 5.103507 6.323369 5.938333 3.230282 3.687572 15 H 4.567025 5.936875 6.392004 2.581805 2.419653 16 C 3.438841 2.161539 3.087385 2.920348 3.385875 17 O 4.261394 3.307112 3.419760 3.187975 3.690309 18 O 3.994554 2.336852 4.096189 3.778736 3.876478 19 C 5.304354 3.787973 5.256984 4.701510 4.584484 20 H 5.349473 4.300820 5.853341 4.437811 4.089299 21 H 5.845252 4.137097 5.882572 5.536306 5.342910 22 H 5.901327 4.284502 5.157285 5.142579 5.191642 11 12 13 14 15 11 O 0.000000 12 C 1.455343 0.000000 13 H 2.067984 1.095708 0.000000 14 H 2.006299 1.094565 1.813871 0.000000 15 H 2.111019 1.095246 1.807863 1.817070 0.000000 16 C 3.506360 4.374960 4.040294 5.185658 4.887194 17 O 3.335379 3.924298 3.361269 4.653090 4.595469 18 O 4.628701 5.381462 4.994381 6.302526 5.702275 19 C 5.414460 5.844965 5.226934 6.799310 6.124143 20 H 5.147013 5.351546 4.705645 6.361416 5.489799 21 H 6.373789 6.857677 6.280877 7.835010 7.067759 22 H 5.615741 5.985457 5.243341 6.844036 6.419737 16 17 18 19 20 16 C 0.000000 17 O 1.205623 0.000000 18 O 1.377267 2.261686 0.000000 19 C 2.412285 2.690253 1.453522 0.000000 20 H 2.800147 2.909659 2.077020 1.094846 0.000000 21 H 3.249480 3.710875 2.003527 1.094891 1.814010 22 H 2.615663 2.489349 2.103541 1.095109 1.804244 21 22 21 H 0.000000 22 H 1.816626 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2699114 0.7644868 0.6046739 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.2294746342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000361 0.000025 -0.000192 Rot= 1.000000 -0.000059 0.000009 0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206165560812 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.83D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.94D-04 Max=3.04D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.72D-05 Max=8.34D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=2.08D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.84D-06 Max=3.58D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.47D-07 Max=4.88D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.45D-07 Max=7.72D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.75D-09 Max=1.76D-08 NDo= 69 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 0.000104587 -0.000051588 0.000161074 2 6 -0.000022170 -0.000072916 0.000118471 3 6 0.000012936 0.000002690 -0.000086485 4 6 0.000105908 0.000045237 -0.000052097 5 1 0.000015779 -0.000009584 0.000023855 6 1 -0.000012977 -0.000008858 0.000016118 7 1 -0.000008397 -0.000007045 -0.000012720 8 1 0.000013554 0.000008170 -0.000016301 9 6 0.000015512 -0.000106843 0.000121761 10 8 0.000319011 -0.000113090 0.000338426 11 8 -0.000378886 -0.000093414 -0.000091151 12 6 -0.000504417 -0.000060049 -0.000194092 13 1 -0.000057038 -0.000019254 -0.000026068 14 1 -0.000040497 0.000001530 -0.000015974 15 1 -0.000049190 0.000012321 -0.000014608 16 6 0.000079124 0.000061712 -0.000072199 17 8 0.000153085 0.000135376 -0.000055301 18 8 0.000102891 0.000107607 -0.000098622 19 6 0.000119366 0.000131609 -0.000036975 20 1 0.000014425 0.000009862 -0.000002887 21 1 0.000009672 0.000013713 -0.000001438 22 1 0.000007724 0.000012816 -0.000002785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504417 RMS 0.000118823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt192 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 13 Maximum DWI gradient std dev = 0.013753345 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17715 NET REACTION COORDINATE UP TO THIS POINT = 9.38698 # OF POINTS ALONG THE PATH = 192 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.580749 1.777819 0.452400 2 6 0 -1.028193 0.946463 -0.703565 3 6 0 0.393736 1.435644 -0.210030 4 6 0 -0.375007 2.191664 0.872602 5 1 0 -2.596416 1.904932 0.745248 6 1 0 -1.288524 1.332475 -1.712807 7 1 0 0.903104 2.085372 -0.954846 8 1 0 0.011300 2.805382 1.651281 9 6 0 -1.262483 -0.541198 -0.679121 10 8 0 -0.940793 -1.341977 -1.525285 11 8 0 -1.939685 -0.894811 0.457681 12 6 0 -2.105148 -2.319292 0.705909 13 1 0 -1.183232 -2.682000 1.173885 14 1 0 -2.952003 -2.348725 1.398773 15 1 0 -2.314376 -2.856547 -0.225275 16 6 0 1.337202 0.372598 0.290558 17 8 0 1.265908 -0.350612 1.252563 18 8 0 2.412303 0.342810 -0.569647 19 6 0 3.425880 -0.668535 -0.319302 20 1 0 3.041485 -1.634374 -0.662962 21 1 0 4.267146 -0.323849 -0.929404 22 1 0 3.676753 -0.703651 0.746110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527327 0.000000 3 C 2.110566 1.582643 0.000000 4 C 1.342256 2.112222 1.527947 0.000000 5 H 1.064659 2.340309 3.173925 2.243456 0.000000 6 H 2.229764 1.111461 2.258093 2.873510 2.842591 7 H 2.871316 2.256139 1.111914 2.232583 3.894807 8 H 2.242280 3.175126 2.342417 1.064060 2.903772 9 C 2.599899 1.506196 2.621261 3.265577 3.129179 10 O 3.748854 2.433068 3.350529 4.307736 4.294046 11 O 2.696630 2.360000 3.364775 3.485212 2.890078 12 C 4.138306 3.716397 4.602489 4.834242 4.252877 13 H 4.535256 4.088350 4.621368 4.949404 4.818793 14 H 4.450205 4.356505 5.301289 5.247180 4.318233 15 H 4.740760 4.043008 5.075136 5.518235 4.867560 16 C 3.242726 2.629201 1.506911 2.565040 4.245956 17 O 3.643341 3.282033 2.467908 3.049612 4.501377 18 O 4.364436 3.495618 2.323408 3.642450 5.408923 19 C 5.625522 4.753382 3.692344 4.903887 6.635062 20 H 5.852533 4.819196 4.079305 5.354338 6.804092 21 H 6.365868 5.450259 4.314698 5.578944 7.408132 22 H 5.821107 5.192394 4.033483 4.981526 6.793921 6 7 8 9 10 6 H 0.000000 7 H 2.438153 0.000000 8 H 3.895650 2.847038 0.000000 9 C 2.140055 3.415356 4.272341 0.000000 10 O 2.703474 3.933456 5.310145 1.208604 0.000000 11 O 3.177393 4.354098 4.349994 1.369658 2.264928 12 C 4.455610 5.586479 5.624532 2.406244 2.699832 13 H 4.945714 5.622466 5.636149 2.832480 3.023236 14 H 5.099051 6.329501 5.950609 3.230987 3.688986 15 H 4.562129 5.941970 6.402162 2.583272 2.422948 16 C 3.439371 2.161727 3.086749 2.921243 3.380283 17 O 4.260437 3.307309 3.419549 3.187551 3.683582 18 O 3.997796 2.337217 4.094094 3.781204 3.872338 19 C 5.307683 3.788445 5.254584 4.703873 4.579929 20 H 5.352882 4.300509 5.852279 4.440656 4.085050 21 H 5.850008 4.137846 5.879137 5.539556 5.339877 22 H 5.903055 4.285444 5.154435 5.143318 5.185405 11 12 13 14 15 11 O 0.000000 12 C 1.455384 0.000000 13 H 2.068627 1.095668 0.000000 14 H 2.006068 1.094572 1.813890 0.000000 15 H 2.110742 1.095228 1.807651 1.817136 0.000000 16 C 3.517420 4.389597 4.057514 5.199136 4.901784 17 O 3.347210 3.941897 3.382284 4.669540 4.613258 18 O 4.639710 5.396406 5.011712 6.316235 5.718039 19 C 5.426250 5.862450 5.246671 6.815585 6.143840 20 H 5.158958 5.369428 4.724379 6.378318 5.510946 21 H 6.385512 6.874749 6.300105 7.850901 7.087086 22 H 5.627088 6.003524 5.264628 6.860951 6.439890 16 17 18 19 20 16 C 0.000000 17 O 1.205640 0.000000 18 O 1.377202 2.261749 0.000000 19 C 2.412149 2.690226 1.453557 0.000000 20 H 2.800307 2.910319 2.076977 1.094854 0.000000 21 H 3.249296 3.710678 2.003572 1.094880 1.814032 22 H 2.615213 2.488636 2.103600 1.095113 1.804243 21 22 21 H 0.000000 22 H 1.816635 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2724641 0.7626605 0.6031319 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.1315308653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000354 0.000043 -0.000186 Rot= 1.000000 -0.000058 0.000007 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206214101339 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.82D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.94D-04 Max=3.05D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.72D-05 Max=8.27D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=2.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.84D-06 Max=3.56D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.47D-07 Max=4.91D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.45D-07 Max=7.80D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.25D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.74D-09 Max=1.78D-08 NDo= 69 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 0.000094418 -0.000051234 0.000147024 2 6 -0.000018704 -0.000069985 0.000108581 3 6 0.000012108 -0.000000810 -0.000075743 4 6 0.000096131 0.000033719 -0.000042138 5 1 0.000014116 -0.000008980 0.000021591 6 1 -0.000011628 -0.000008413 0.000014628 7 1 -0.000007692 -0.000006195 -0.000011200 8 1 0.000012303 0.000006688 -0.000013850 9 6 0.000015924 -0.000104935 0.000114577 10 8 0.000315663 -0.000111272 0.000341884 11 8 -0.000374055 -0.000074333 -0.000100797 12 6 -0.000482536 -0.000044322 -0.000177080 13 1 -0.000053770 -0.000016594 -0.000023137 14 1 -0.000038903 0.000002547 -0.000014741 15 1 -0.000046598 0.000011341 -0.000013413 16 6 0.000075692 0.000053364 -0.000069201 17 8 0.000147618 0.000110441 -0.000061173 18 8 0.000099024 0.000108770 -0.000094087 19 6 0.000118982 0.000133251 -0.000042722 20 1 0.000014336 0.000010026 -0.000003172 21 1 0.000009188 0.000013994 -0.000002452 22 1 0.000008385 0.000012931 -0.000003378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000482536 RMS 0.000114757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt193 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 13 Maximum DWI gradient std dev = 0.013639899 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17716 NET REACTION COORDINATE UP TO THIS POINT = 9.56414 # OF POINTS ALONG THE PATH = 193 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.578479 1.776187 0.456471 2 6 0 -1.028762 0.944407 -0.700530 3 6 0 0.394201 1.435537 -0.212122 4 6 0 -0.371908 2.192660 0.871641 5 1 0 -2.593306 1.901954 0.752829 6 1 0 -1.292735 1.329943 -1.709094 7 1 0 0.901197 2.084093 -0.959493 8 1 0 0.016213 2.808403 1.647812 9 6 0 -1.261933 -0.543357 -0.675676 10 8 0 -0.933486 -1.345028 -1.518413 11 8 0 -1.948276 -0.896148 0.455945 12 6 0 -2.119346 -2.320552 0.700991 13 1 0 -1.199043 -2.688901 1.167652 14 1 0 -2.966160 -2.347815 1.394005 15 1 0 -2.331184 -2.854401 -0.231537 16 6 0 1.339428 0.374075 0.288536 17 8 0 1.269119 -0.348432 1.251161 18 8 0 2.414460 0.345267 -0.571690 19 6 0 3.429407 -0.664570 -0.320636 20 1 0 3.046457 -1.631027 -0.664200 21 1 0 4.270436 -0.318865 -0.930471 22 1 0 3.679865 -0.699080 0.744897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527318 0.000000 3 C 2.110574 1.582584 0.000000 4 C 1.342248 2.112183 1.527973 0.000000 5 H 1.064669 2.340288 3.173936 2.243488 0.000000 6 H 2.229452 1.111541 2.257837 2.872699 2.842489 7 H 2.872030 2.256255 1.111860 2.232854 3.895738 8 H 2.242277 3.175085 2.342432 1.064057 2.903831 9 C 2.600431 1.506129 2.621770 3.266821 3.129333 10 O 3.749422 2.433007 3.346743 4.306155 4.296095 11 O 2.697800 2.360208 3.371982 3.492631 2.886794 12 C 4.139517 3.716664 4.610846 4.842701 4.249339 13 H 4.537264 4.089013 4.631759 4.959981 4.815807 14 H 4.451069 4.356525 5.308994 5.255371 4.314007 15 H 4.741547 4.043167 5.082487 5.525269 4.864216 16 C 3.241651 2.629040 1.506923 2.564359 4.244571 17 O 3.640653 3.280364 2.467636 3.048632 4.497877 18 O 4.364425 3.497334 2.323667 3.641416 5.408821 19 C 5.624955 4.754829 3.692520 4.902579 6.634188 20 H 5.852781 4.820953 4.079541 5.353934 6.804179 21 H 6.365741 5.452543 4.314991 5.577340 7.407867 22 H 5.818963 5.192444 4.033370 4.979467 6.791033 6 7 8 9 10 6 H 0.000000 7 H 2.438028 0.000000 8 H 3.894613 2.847079 0.000000 9 C 2.139662 3.415139 4.273938 0.000000 10 O 2.705715 3.929036 5.308286 1.208619 0.000000 11 O 3.173738 4.359449 4.359296 1.369706 2.264814 12 C 4.451732 5.593013 5.635891 2.405991 2.698827 13 H 4.943233 5.631805 5.650464 2.829342 3.015205 14 H 5.094652 6.335393 5.962009 3.231724 3.690463 15 H 4.557443 5.947010 6.411675 2.584857 2.426482 16 C 3.439840 2.161894 3.086176 2.922065 3.374391 17 O 4.259478 3.307498 3.419461 3.186992 3.676304 18 O 4.000821 2.337493 4.092043 3.783692 3.868090 19 C 5.310794 3.788817 5.252259 4.706316 4.575208 20 H 5.356093 4.300169 5.851180 4.443577 4.080615 21 H 5.854374 4.138456 5.875862 5.542781 5.336618 22 H 5.904724 4.286257 5.151703 5.144283 5.179076 11 12 13 14 15 11 O 0.000000 12 C 1.455417 0.000000 13 H 2.069261 1.095633 0.000000 14 H 2.005837 1.094579 1.813912 0.000000 15 H 2.110452 1.095208 1.807447 1.817199 0.000000 16 C 3.528525 4.403891 4.074126 5.212373 4.915987 17 O 3.359165 3.958995 3.402439 4.685672 4.630384 18 O 4.650871 5.411257 5.028806 6.329906 5.733647 19 C 5.438399 5.880022 5.266448 6.832026 6.163417 20 H 5.171279 5.387459 4.743317 6.395432 5.531986 21 H 6.397482 6.891860 6.319367 7.866902 7.106254 22 H 5.638998 6.021790 5.286006 6.878177 6.459996 16 17 18 19 20 16 C 0.000000 17 O 1.205657 0.000000 18 O 1.377139 2.261816 0.000000 19 C 2.412029 2.690230 1.453588 0.000000 20 H 2.800372 2.910771 2.076948 1.094863 0.000000 21 H 3.249146 3.710566 2.003607 1.094870 1.814055 22 H 2.614875 2.488163 2.103643 1.095116 1.804240 21 22 21 H 0.000000 22 H 1.816644 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2751819 0.7608267 0.6016081 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.0374732712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000347 0.000058 -0.000181 Rot= 1.000000 -0.000056 0.000006 0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206260741873 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.82D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.93D-04 Max=3.06D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.72D-05 Max=8.20D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=2.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.83D-06 Max=3.55D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.47D-07 Max=4.95D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.45D-07 Max=7.87D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.24D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.73D-09 Max=1.80D-08 NDo= 69 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 0.000085614 -0.000050530 0.000134626 2 6 -0.000015712 -0.000067353 0.000099933 3 6 0.000011453 -0.000003507 -0.000066677 4 6 0.000087695 0.000024466 -0.000033995 5 1 0.000012667 -0.000008424 0.000019615 6 1 -0.000010469 -0.000008034 0.000013317 7 1 -0.000007074 -0.000005464 -0.000009913 8 1 0.000011217 0.000005483 -0.000011818 9 6 0.000016352 -0.000103287 0.000108386 10 8 0.000310932 -0.000109101 0.000344649 11 8 -0.000367357 -0.000058325 -0.000108426 12 6 -0.000462139 -0.000031164 -0.000162305 13 1 -0.000050853 -0.000014330 -0.000020455 14 1 -0.000037508 0.000003390 -0.000013808 15 1 -0.000044103 0.000010414 -0.000012458 16 6 0.000072412 0.000046254 -0.000066624 17 8 0.000141180 0.000087879 -0.000067156 18 8 0.000096175 0.000110616 -0.000088895 19 6 0.000117822 0.000133884 -0.000047390 20 1 0.000014073 0.000010124 -0.000003426 21 1 0.000008719 0.000014091 -0.000003302 22 1 0.000008904 0.000012915 -0.000003878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462139 RMS 0.000111097 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt194 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.013751730 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 9.74131 # OF POINTS ALONG THE PATH = 194 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576317 1.774538 0.460357 2 6 0 -1.029257 0.942374 -0.697621 3 6 0 0.394648 1.435360 -0.214040 4 6 0 -0.368987 2.193421 0.870847 5 1 0 -2.590347 1.899045 0.759990 6 1 0 -1.296677 1.327405 -1.705545 7 1 0 0.899338 2.082910 -0.963771 8 1 0 0.020824 2.810996 1.644707 9 6 0 -1.261353 -0.545487 -0.672251 10 8 0 -0.925993 -1.348191 -1.511287 11 8 0 -1.957054 -0.897231 0.454034 12 6 0 -2.133459 -2.321488 0.696299 13 1 0 -1.214784 -2.695110 1.161902 14 1 0 -2.980332 -2.346569 1.389333 15 1 0 -2.347616 -2.852242 -0.237440 16 6 0 1.341636 0.375403 0.286516 17 8 0 1.272296 -0.346660 1.249564 18 8 0 2.416642 0.347862 -0.573687 19 6 0 3.433026 -0.660447 -0.322147 20 1 0 3.051501 -1.627530 -0.665565 21 1 0 4.273689 -0.313673 -0.931863 22 1 0 3.683261 -0.694365 0.743458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527312 0.000000 3 C 2.110582 1.582527 0.000000 4 C 1.342241 2.112147 1.527996 0.000000 5 H 1.064679 2.340267 3.173946 2.243522 0.000000 6 H 2.229183 1.111609 2.257614 2.872000 2.842397 7 H 2.872647 2.256355 1.111814 2.233088 3.896545 8 H 2.242273 3.175046 2.342447 1.064054 2.903893 9 C 2.600869 1.506069 2.622223 3.267887 3.129421 10 O 3.749898 2.432983 3.342917 4.304396 4.298060 11 O 2.698769 2.360352 3.379024 3.499688 2.883371 12 C 4.140472 3.716863 4.618869 4.850591 4.245668 13 H 4.538792 4.089442 4.641581 4.969690 4.812481 14 H 4.451717 4.356514 5.316416 5.263027 4.309686 15 H 4.742248 4.043383 5.089606 5.531906 4.860917 16 C 3.240717 2.628900 1.506934 2.563759 4.243366 17 O 3.638259 3.278763 2.467387 3.047827 4.494763 18 O 4.364444 3.499004 2.323889 3.640398 5.408772 19 C 5.624498 4.756258 3.692673 4.901336 6.633479 20 H 5.853073 4.822657 4.079710 5.353500 6.804365 21 H 6.365648 5.454701 4.315246 5.575816 7.407664 22 H 5.817111 5.192634 4.033300 4.977574 6.788535 6 7 8 9 10 6 H 0.000000 7 H 2.437929 0.000000 8 H 3.893718 2.847113 0.000000 9 C 2.139315 3.414974 4.275307 0.000000 10 O 2.708128 3.924801 5.306184 1.208628 0.000000 11 O 3.169997 4.364675 4.368140 1.369759 2.264715 12 C 4.447862 5.599323 5.646486 2.405759 2.697910 13 H 4.940606 5.640698 5.663659 2.826157 3.007246 14 H 5.090290 6.341074 5.972656 3.232477 3.691973 15 H 4.552939 5.951974 6.420611 2.586531 2.430199 16 C 3.440248 2.162042 3.085666 2.922811 3.368235 17 O 4.258496 3.307682 3.419519 3.186266 3.668492 18 O 4.003667 2.337685 4.090018 3.786217 3.863793 19 C 5.313703 3.789098 5.250005 4.708820 4.570349 20 H 5.359090 4.299779 5.850031 4.446524 4.075994 21 H 5.858387 4.138946 5.872745 5.545975 5.333165 22 H 5.906348 4.286970 5.149101 5.145445 5.172676 11 12 13 14 15 11 O 0.000000 12 C 1.455445 0.000000 13 H 2.069882 1.095602 0.000000 14 H 2.005608 1.094586 1.813936 0.000000 15 H 2.110152 1.095186 1.807251 1.817258 0.000000 16 C 3.539634 4.417853 4.090187 5.225393 4.929787 17 O 3.371157 3.975578 3.421765 4.701491 4.646815 18 O 4.662155 5.426022 5.045712 6.343558 5.749077 19 C 5.450824 5.897630 5.286246 6.848600 6.182795 20 H 5.183865 5.405558 4.762410 6.412693 5.552808 21 H 6.409634 6.908964 6.338646 7.882984 7.125183 22 H 5.651378 6.040197 5.307440 6.895679 6.479974 16 17 18 19 20 16 C 0.000000 17 O 1.205672 0.000000 18 O 1.377080 2.261887 0.000000 19 C 2.411923 2.690259 1.453615 0.000000 20 H 2.800328 2.910999 2.076935 1.094872 0.000000 21 H 3.249033 3.710535 2.003632 1.094861 1.814078 22 H 2.614652 2.487929 2.103671 1.095117 1.804235 21 22 21 H 0.000000 22 H 1.816654 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2780475 0.7589934 0.6001024 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.9472564120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000340 0.000071 -0.000176 Rot= 1.000000 -0.000055 0.000005 0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206305677926 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.81D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.93D-04 Max=3.07D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.71D-05 Max=8.13D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=2.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.83D-06 Max=3.53D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.47D-07 Max=4.98D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=7.95D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.24D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.72D-09 Max=1.82D-08 NDo= 69 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 0.000078089 -0.000049538 0.000123772 2 6 -0.000013194 -0.000064972 0.000092401 3 6 0.000010912 -0.000005609 -0.000059102 4 6 0.000080482 0.000017069 -0.000027425 5 1 0.000011422 -0.000007913 0.000017903 6 1 -0.000009478 -0.000007706 0.000012181 7 1 -0.000006539 -0.000004850 -0.000008830 8 1 0.000010283 0.000004503 -0.000010153 9 6 0.000016673 -0.000101783 0.000103019 10 8 0.000304911 -0.000106602 0.000346580 11 8 -0.000359373 -0.000045006 -0.000114387 12 6 -0.000443039 -0.000020247 -0.000149512 13 1 -0.000048245 -0.000012393 -0.000018018 14 1 -0.000036268 0.000004074 -0.000013122 15 1 -0.000041703 0.000009537 -0.000011691 16 6 0.000069306 0.000040140 -0.000064386 17 8 0.000134243 0.000067754 -0.000072965 18 8 0.000094024 0.000112688 -0.000083390 19 6 0.000116197 0.000133805 -0.000050975 20 1 0.000013717 0.000010170 -0.000003635 21 1 0.000008281 0.000014066 -0.000003985 22 1 0.000009297 0.000012813 -0.000004282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443039 RMS 0.000107752 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt195 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.014056359 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 9.91848 # OF POINTS ALONG THE PATH = 195 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.574249 1.772882 0.464072 2 6 0 -1.029689 0.940364 -0.694825 3 6 0 0.395081 1.435122 -0.215808 4 6 0 -0.366220 2.193981 0.870191 5 1 0 -2.587524 1.896208 0.766773 6 1 0 -1.300380 1.324856 -1.702145 7 1 0 0.897525 2.081811 -0.967728 8 1 0 0.025172 2.813224 1.641914 9 6 0 -1.260751 -0.547593 -0.668839 10 8 0 -0.918357 -1.351450 -1.503925 11 8 0 -1.965974 -0.898090 0.451968 12 6 0 -2.147470 -2.322140 0.691808 13 1 0 -1.230454 -2.700694 1.156633 14 1 0 -2.994526 -2.345035 1.384704 15 1 0 -2.363634 -2.850087 -0.243031 16 6 0 1.343821 0.376597 0.284496 17 8 0 1.275419 -0.345274 1.247772 18 8 0 2.418860 0.350598 -0.575624 19 6 0 3.436718 -0.656189 -0.323809 20 1 0 3.056582 -1.623895 -0.667042 21 1 0 4.276907 -0.308315 -0.933537 22 1 0 3.686904 -0.689537 0.741825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527310 0.000000 3 C 2.110588 1.582470 0.000000 4 C 1.342234 2.112113 1.528018 0.000000 5 H 1.064689 2.340247 3.173956 2.243558 0.000000 6 H 2.228952 1.111667 2.257420 2.871402 2.842312 7 H 2.873179 2.256442 1.111773 2.233289 3.897243 8 H 2.242269 3.175009 2.342462 1.064052 2.903957 9 C 2.601225 1.506014 2.622628 3.268796 3.129451 10 O 3.750288 2.432991 3.339064 4.302484 4.299938 11 O 2.699571 2.360439 3.385910 3.506426 2.879848 12 C 4.141213 3.717003 4.626592 4.857985 4.241901 13 H 4.539903 4.089682 4.650907 4.978634 4.808860 14 H 4.452189 4.356474 5.323595 5.270235 4.305302 15 H 4.742886 4.043642 5.096496 5.538190 4.857689 16 C 3.239906 2.628773 1.506946 2.563233 4.242319 17 O 3.636122 3.277205 2.467159 3.047190 4.491985 18 O 4.364491 3.500646 2.324079 3.639384 5.408772 19 C 5.624139 4.757670 3.692805 4.900148 6.632917 20 H 5.853384 4.824293 4.079802 5.353021 6.804621 21 H 6.365589 5.456752 4.315470 5.574366 7.407522 22 H 5.815530 5.192955 4.033279 4.975839 6.786394 6 7 8 9 10 6 H 0.000000 7 H 2.437855 0.000000 8 H 3.892950 2.847138 0.000000 9 C 2.139009 3.414858 4.276478 0.000000 10 O 2.710691 3.920742 5.303872 1.208631 0.000000 11 O 3.166182 4.369779 4.376584 1.369816 2.264631 12 C 4.444002 5.605429 5.656415 2.405545 2.697073 13 H 4.937870 5.649208 5.675860 2.822961 2.999405 14 H 5.085948 6.346571 5.982672 3.233235 3.693490 15 H 4.548591 5.956842 6.429036 2.588270 2.434049 16 C 3.440601 2.162174 3.085218 2.923485 3.361851 17 O 4.257475 3.307867 3.419733 3.185355 3.660175 18 O 4.006367 2.337799 4.088000 3.788796 3.859498 19 C 5.316432 3.789298 5.247813 4.711375 4.565385 20 H 5.361873 4.299325 5.848824 4.449471 4.071208 21 H 5.862093 4.139335 5.869771 5.549142 5.329563 22 H 5.907941 4.287607 5.146628 5.146786 5.166232 11 12 13 14 15 11 O 0.000000 12 C 1.455466 0.000000 13 H 2.070488 1.095574 0.000000 14 H 2.005384 1.094593 1.813963 0.000000 15 H 2.109846 1.095162 1.807062 1.817313 0.000000 16 C 3.550720 4.431500 4.105756 5.238224 4.943177 17 O 3.383125 3.991649 3.440307 4.717015 4.662541 18 O 4.673536 5.440706 5.062469 6.357207 5.764308 19 C 5.463463 5.915237 5.306054 6.865284 6.201919 20 H 5.196637 5.423668 4.781628 6.430055 5.573335 21 H 6.421917 6.926028 6.357934 7.899127 7.143822 22 H 5.664145 6.058697 5.328905 6.913427 6.499764 16 17 18 19 20 16 C 0.000000 17 O 1.205686 0.000000 18 O 1.377023 2.261962 0.000000 19 C 2.411826 2.690307 1.453639 0.000000 20 H 2.800168 2.911000 2.076937 1.094882 0.000000 21 H 3.248955 3.710580 2.003648 1.094852 1.814102 22 H 2.614542 2.487923 2.103684 1.095117 1.804227 21 22 21 H 0.000000 22 H 1.816665 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2810455 0.7571657 0.5986138 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.8607022466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000334 0.000082 -0.000173 Rot= 1.000000 -0.000053 0.000004 0.000033 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206349065203 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.11D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.92D-04 Max=3.08D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.71D-05 Max=8.05D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=2.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.82D-06 Max=3.51D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.47D-07 Max=5.01D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=8.02D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.25D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.71D-09 Max=1.84D-08 NDo= 69 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 0.000071716 -0.000048326 0.000114315 2 6 -0.000011114 -0.000062781 0.000085865 3 6 0.000010450 -0.000007286 -0.000052828 4 6 0.000074357 0.000011181 -0.000022193 5 1 0.000010370 -0.000007439 0.000016426 6 1 -0.000008635 -0.000007420 0.000011203 7 1 -0.000006077 -0.000004348 -0.000007920 8 1 0.000009487 0.000003703 -0.000008800 9 6 0.000016801 -0.000100355 0.000098335 10 8 0.000297704 -0.000103826 0.000347577 11 8 -0.000350513 -0.000034006 -0.000118954 12 6 -0.000425092 -0.000011269 -0.000138459 13 1 -0.000045910 -0.000010726 -0.000015822 14 1 -0.000035141 0.000004613 -0.000012640 15 1 -0.000039397 0.000008716 -0.000011065 16 6 0.000066377 0.000034845 -0.000062419 17 8 0.000127176 0.000050034 -0.000078390 18 8 0.000092328 0.000114660 -0.000077822 19 6 0.000114324 0.000133232 -0.000053516 20 1 0.000013325 0.000010175 -0.000003794 21 1 0.000007883 0.000013966 -0.000004505 22 1 0.000009580 0.000012658 -0.000004593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425092 RMS 0.000104643 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt196 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.014508383 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 10.09566 # OF POINTS ALONG THE PATH = 196 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.572263 1.771225 0.467635 2 6 0 -1.030066 0.938373 -0.692129 3 6 0 0.395502 1.434832 -0.217449 4 6 0 -0.363585 2.194374 0.869650 5 1 0 -2.584816 1.893443 0.773222 6 1 0 -1.303877 1.322296 -1.698878 7 1 0 0.895754 2.080780 -0.971412 8 1 0 0.029296 2.815145 1.639382 9 6 0 -1.260133 -0.549675 -0.665433 10 8 0 -0.910622 -1.354790 -1.496348 11 8 0 -1.974998 -0.898754 0.449768 12 6 0 -2.161370 -2.322546 0.687493 13 1 0 -1.246057 -2.705714 1.151836 14 1 0 -3.008753 -2.343256 1.380067 15 1 0 -2.379213 -2.847954 -0.248358 16 6 0 1.345981 0.377670 0.282470 17 8 0 1.278474 -0.344250 1.245790 18 8 0 2.421119 0.353471 -0.577493 19 6 0 3.440473 -0.651812 -0.325596 20 1 0 3.061682 -1.620132 -0.668613 21 1 0 4.280095 -0.302817 -0.935450 22 1 0 3.690762 -0.684618 0.740028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527309 0.000000 3 C 2.110592 1.582415 0.000000 4 C 1.342227 2.112082 1.528039 0.000000 5 H 1.064699 2.340226 3.173964 2.243596 0.000000 6 H 2.228755 1.111716 2.257251 2.870889 2.842234 7 H 2.873637 2.256519 1.111738 2.233460 3.897846 8 H 2.242265 3.174975 2.342476 1.064049 2.904023 9 C 2.601508 1.505965 2.622991 3.269569 3.129431 10 O 3.750596 2.433029 3.335195 4.300437 4.301731 11 O 2.700242 2.360478 3.392649 3.512890 2.876259 12 C 4.141781 3.717095 4.634048 4.864954 4.238068 13 H 4.540653 4.089771 4.659805 4.986908 4.804984 14 H 4.452527 4.356408 5.330568 5.277076 4.300884 15 H 4.743483 4.043933 5.103160 5.544165 4.854559 16 C 3.239202 2.628656 1.506957 2.562774 4.241411 17 O 3.634208 3.275669 2.466950 3.046712 4.489499 18 O 4.364565 3.502275 2.324242 3.638369 5.408820 19 C 5.623865 4.759071 3.692916 4.899005 6.632483 20 H 5.853701 4.825857 4.079812 5.352491 6.804927 21 H 6.365563 5.458715 4.315671 5.572981 7.407437 22 H 5.814189 5.193399 4.033307 4.974246 6.784569 6 7 8 9 10 6 H 0.000000 7 H 2.437803 0.000000 8 H 3.892291 2.847154 0.000000 9 C 2.138737 3.414786 4.277478 0.000000 10 O 2.713384 3.916847 5.301378 1.208630 0.000000 11 O 3.162301 4.374767 4.384681 1.369876 2.264559 12 C 4.440150 5.611350 5.665773 2.405349 2.696309 13 H 4.935056 5.657390 5.687189 2.819782 2.991721 14 H 5.081612 6.351907 5.992169 3.233987 3.694994 15 H 4.544374 5.961596 6.437016 2.590053 2.437986 16 C 3.440902 2.162292 3.084826 2.924093 3.355274 17 O 4.256405 3.308055 3.420108 3.184258 3.651391 18 O 4.008955 2.337843 4.085975 3.791441 3.855250 19 C 5.319010 3.789424 5.245670 4.713981 4.560358 20 H 5.364460 4.298800 5.847554 4.452412 4.066294 21 H 5.865540 4.139637 5.866919 5.552294 5.325861 22 H 5.909516 4.288184 5.144269 5.148290 5.159772 11 12 13 14 15 11 O 0.000000 12 C 1.455483 0.000000 13 H 2.071077 1.095550 0.000000 14 H 2.005167 1.094599 1.813991 0.000000 15 H 2.109537 1.095138 1.806881 1.817363 0.000000 16 C 3.561761 4.444853 4.120888 5.250892 4.956157 17 O 3.395026 4.007228 3.458121 4.732269 4.677573 18 O 4.684995 5.455315 5.079112 6.370863 5.779329 19 C 5.476266 5.932819 5.325869 6.882063 6.220752 20 H 5.209539 5.441753 4.800951 6.447494 5.593522 21 H 6.434295 6.943034 6.377227 7.915322 7.162136 22 H 5.677230 6.077254 5.350383 6.931395 6.519319 16 17 18 19 20 16 C 0.000000 17 O 1.205699 0.000000 18 O 1.376970 2.262038 0.000000 19 C 2.411737 2.690370 1.453660 0.000000 20 H 2.799893 2.910781 2.076953 1.094892 0.000000 21 H 3.248910 3.710695 2.003656 1.094844 1.814126 22 H 2.614539 2.488127 2.103683 1.095114 1.804217 21 22 21 H 0.000000 22 H 1.816676 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2841622 0.7553460 0.5971410 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.7775339539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000328 0.000092 -0.000170 Rot= 1.000000 -0.000052 0.000003 0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206391025714 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.79D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.92D-04 Max=3.08D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.70D-05 Max=7.96D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=2.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.82D-06 Max=3.50D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.47D-07 Max=5.04D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=8.09D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.71D-09 Max=1.86D-08 NDo= 69 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 0.000066362 -0.000046954 0.000106103 2 6 -0.000009428 -0.000060762 0.000080193 3 6 0.000010045 -0.000008661 -0.000047671 4 6 0.000069184 0.000006510 -0.000018082 5 1 0.000009487 -0.000007000 0.000015155 6 1 -0.000007923 -0.000007164 0.000010367 7 1 -0.000005681 -0.000003945 -0.000007160 8 1 0.000008812 0.000003049 -0.000007710 9 6 0.000016698 -0.000098943 0.000094204 10 8 0.000289423 -0.000100825 0.000347584 11 8 -0.000341059 -0.000024992 -0.000122348 12 6 -0.000408170 -0.000003957 -0.000128916 13 1 -0.000043823 -0.000009281 -0.000013859 14 1 -0.000034095 0.000005028 -0.000012329 15 1 -0.000037188 0.000007952 -0.000010544 16 6 0.000063637 0.000030225 -0.000060658 17 8 0.000120236 0.000034637 -0.000083279 18 8 0.000090908 0.000116314 -0.000072364 19 6 0.000112349 0.000132324 -0.000055096 20 1 0.000012933 0.000010151 -0.000003901 21 1 0.000007529 0.000013821 -0.000004873 22 1 0.000009766 0.000012473 -0.000004815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408170 RMS 0.000101706 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt197 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.015059892 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 10.27284 # OF POINTS ALONG THE PATH = 197 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.570345 1.769574 0.471064 2 6 0 -1.030399 0.936399 -0.689520 3 6 0 0.395912 1.434493 -0.218987 4 6 0 -0.361058 2.194627 0.869201 5 1 0 -2.582205 1.890751 0.779381 6 1 0 -1.307199 1.319723 -1.695726 7 1 0 0.894020 2.079802 -0.974868 8 1 0 0.033237 2.816809 1.637065 9 6 0 -1.259508 -0.551737 -0.662028 10 8 0 -0.902828 -1.358196 -1.488574 11 8 0 -1.984096 -0.899251 0.447448 12 6 0 -2.175154 -2.322741 0.683329 13 1 0 -1.261597 -2.710231 1.147496 14 1 0 -3.023021 -2.341273 1.375381 15 1 0 -2.394341 -2.845854 -0.253465 16 6 0 1.348115 0.378633 0.280437 17 8 0 1.281455 -0.343558 1.243628 18 8 0 2.423423 0.356475 -0.579290 19 6 0 3.444284 -0.647327 -0.327480 20 1 0 3.066796 -1.616251 -0.670261 21 1 0 4.283262 -0.297196 -0.937555 22 1 0 3.694805 -0.679621 0.738101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527311 0.000000 3 C 2.110596 1.582360 0.000000 4 C 1.342221 2.112052 1.528057 0.000000 5 H 1.064709 2.340206 3.173971 2.243636 0.000000 6 H 2.228585 1.111758 2.257104 2.870451 2.842160 7 H 2.874031 2.256586 1.111707 2.233606 3.898368 8 H 2.242261 3.174943 2.342491 1.064047 2.904091 9 C 2.601730 1.505920 2.623320 3.270227 3.129366 10 O 3.750828 2.433090 3.331319 4.298275 4.303439 11 O 2.700810 2.360475 3.399255 3.519120 2.872634 12 C 4.142209 3.717145 4.641266 4.871560 4.234198 13 H 4.541094 4.089742 4.668334 4.994601 4.800890 14 H 4.452766 4.356317 5.337370 5.283621 4.296460 15 H 4.744058 4.044245 5.109605 5.549870 4.851545 16 C 3.238591 2.628545 1.506969 2.562372 4.240621 17 O 3.632485 3.274144 2.466757 3.046379 4.487263 18 O 4.364662 3.503905 2.324380 3.637343 5.408910 19 C 5.623663 4.760467 3.693009 4.897895 6.632161 20 H 5.854017 4.827359 4.079743 5.351907 6.805273 21 H 6.365568 5.460610 4.315851 5.571647 7.407403 22 H 5.813060 5.193955 4.033384 4.972777 6.783021 6 7 8 9 10 6 H 0.000000 7 H 2.437770 0.000000 8 H 3.891727 2.847161 0.000000 9 C 2.138497 3.414755 4.278331 0.000000 10 O 2.716188 3.913104 5.298727 1.208626 0.000000 11 O 3.158359 4.379645 4.392485 1.369938 2.264498 12 C 4.436304 5.617101 5.674643 2.405171 2.695611 13 H 4.932192 5.665291 5.697757 2.816643 2.984221 14 H 5.077267 6.357105 6.001250 3.234726 3.696471 15 H 4.540267 5.966224 6.444609 2.591861 2.441973 16 C 3.441158 2.162399 3.084485 2.924642 3.348540 17 O 4.255283 3.308248 3.420638 3.182979 3.642184 18 O 4.011461 2.337822 4.083928 3.794164 3.851083 19 C 5.321463 3.789484 5.243560 4.716643 4.555311 20 H 5.366876 4.298203 5.846218 4.455353 4.061298 21 H 5.868773 4.139864 5.864164 5.555448 5.322111 22 H 5.911086 4.288715 5.142008 5.149945 5.153326 11 12 13 14 15 11 O 0.000000 12 C 1.455495 0.000000 13 H 2.071647 1.095530 0.000000 14 H 2.004957 1.094604 1.814022 0.000000 15 H 2.109228 1.095113 1.806708 1.817410 0.000000 16 C 3.572746 4.457933 4.135634 5.263424 4.968737 17 O 3.406834 4.022342 3.475268 4.747287 4.691934 18 O 4.696516 5.469855 5.095670 6.384539 5.794128 19 C 5.489197 5.950363 5.345693 6.898929 6.239273 20 H 5.222535 5.459795 4.820375 6.464996 5.613346 21 H 6.446742 6.959973 6.396532 7.931563 7.180112 22 H 5.690574 6.095839 5.371861 6.949561 6.538613 16 17 18 19 20 16 C 0.000000 17 O 1.205712 0.000000 18 O 1.376920 2.262116 0.000000 19 C 2.411655 2.690444 1.453680 0.000000 20 H 2.799509 2.910354 2.076982 1.094902 0.000000 21 H 3.248897 3.710870 2.003657 1.094836 1.814150 22 H 2.614634 2.488524 2.103670 1.095111 1.804205 21 22 21 H 0.000000 22 H 1.816688 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2873859 0.7535349 0.5956819 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.6974076842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000322 0.000101 -0.000167 Rot= 1.000000 -0.000050 0.000002 0.000031 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206431653276 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.78D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.91D-04 Max=3.09D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.69D-05 Max=7.87D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.83D-05 Max=2.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.81D-06 Max=3.48D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.46D-07 Max=5.07D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=8.17D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.27D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.70D-09 Max=1.88D-08 NDo= 69 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 0.000061885 -0.000045477 0.000098973 2 6 -0.000008088 -0.000058886 0.000075263 3 6 0.000009670 -0.000009813 -0.000043457 4 6 0.000064834 0.000002821 -0.000014899 5 1 0.000008754 -0.000006593 0.000014061 6 1 -0.000007318 -0.000006933 0.000009657 7 1 -0.000005342 -0.000003629 -0.000006526 8 1 0.000008244 0.000002514 -0.000006839 9 6 0.000016354 -0.000097518 0.000090523 10 8 0.000280176 -0.000097648 0.000346575 11 8 -0.000331197 -0.000017672 -0.000124747 12 6 -0.000392169 0.000001942 -0.000120677 13 1 -0.000041961 -0.000008023 -0.000012118 14 1 -0.000033101 0.000005336 -0.000012156 15 1 -0.000035076 0.000007250 -0.000010094 16 6 0.000061078 0.000026170 -0.000059046 17 8 0.000113611 0.000021420 -0.000087526 18 8 0.000089632 0.000117518 -0.000067136 19 6 0.000110360 0.000131189 -0.000055816 20 1 0.000012566 0.000010104 -0.000003954 21 1 0.000007217 0.000013653 -0.000005106 22 1 0.000009872 0.000012275 -0.000004955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392169 RMS 0.000098888 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt198 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 11 Maximum DWI gradient std dev = 0.015672737 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 10.45002 # OF POINTS ALONG THE PATH = 198 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.568481 1.767933 0.474376 2 6 0 -1.030695 0.934438 -0.686986 3 6 0 0.396314 1.434109 -0.220441 4 6 0 -0.358618 2.194762 0.868824 5 1 0 -2.579673 1.888131 0.785294 6 1 0 -1.310376 1.317137 -1.692673 7 1 0 0.892319 2.078861 -0.978139 8 1 0 0.037029 2.818259 1.634922 9 6 0 -1.258887 -0.553780 -0.658620 10 8 0 -0.895012 -1.361657 -1.480622 11 8 0 -1.993246 -0.899604 0.445023 12 6 0 -2.188822 -2.322756 0.679292 13 1 0 -1.277083 -2.714298 1.143591 14 1 0 -3.037338 -2.339121 1.370611 15 1 0 -2.409015 -2.843798 -0.258391 16 6 0 1.350226 0.379498 0.278393 17 8 0 1.284360 -0.343168 1.241297 18 8 0 2.425773 0.359601 -0.581016 19 6 0 3.448148 -0.642743 -0.329437 20 1 0 3.071928 -1.612261 -0.671967 21 1 0 4.286418 -0.291462 -0.939810 22 1 0 3.699006 -0.674554 0.736074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527315 0.000000 3 C 2.110599 1.582305 0.000000 4 C 1.342215 2.112025 1.528075 0.000000 5 H 1.064719 2.340186 3.173978 2.243678 0.000000 6 H 2.228439 1.111794 2.256976 2.870076 2.842089 7 H 2.874372 2.256647 1.111680 2.233730 3.898821 8 H 2.242257 3.174913 2.342505 1.064044 2.904159 9 C 2.601900 1.505879 2.623622 3.270789 3.129264 10 O 3.750989 2.433172 3.327445 4.296014 4.305064 11 O 2.701304 2.360437 3.405738 3.525155 2.868997 12 C 4.142529 3.717161 4.648277 4.877862 4.230315 13 H 4.541272 4.089620 4.676549 5.001794 4.796610 14 H 4.452939 4.356204 5.344032 5.289937 4.292052 15 H 4.744630 4.044568 5.115838 5.555343 4.848665 16 C 3.238057 2.628441 1.506980 2.562019 4.239933 17 O 3.630925 3.272619 2.466580 3.046178 4.485241 18 O 4.364782 3.505544 2.324497 3.636301 5.409038 19 C 5.623525 4.761867 3.693086 4.896808 6.631935 20 H 5.854333 4.828812 4.079602 5.351272 6.805656 21 H 6.365601 5.462458 4.316016 5.570352 7.407416 22 H 5.812113 5.194616 4.033504 4.971409 6.781710 6 7 8 9 10 6 H 0.000000 7 H 2.437754 0.000000 8 H 3.891241 2.847160 0.000000 9 C 2.138281 3.414758 4.279063 0.000000 10 O 2.719087 3.909502 5.295943 1.208618 0.000000 11 O 3.154362 4.384419 4.400043 1.370003 2.264447 12 C 4.432460 5.622698 5.683104 2.405008 2.694973 13 H 4.929297 5.672954 5.707668 2.813562 2.976929 14 H 5.072901 6.362185 6.010005 3.235446 3.697908 15 H 4.536249 5.970713 6.451872 2.593677 2.445976 16 C 3.441376 2.162496 3.084187 2.925144 3.341683 17 O 4.254109 3.308446 3.421314 3.181532 3.632606 18 O 4.013909 2.337743 4.081847 3.796973 3.847029 19 C 5.323822 3.789486 5.241466 4.719369 4.550286 20 H 5.369152 4.297536 5.844814 4.458309 4.056272 21 H 5.871839 4.140025 5.861477 5.558622 5.318365 22 H 5.912660 4.289209 5.139819 5.151744 5.146927 11 12 13 14 15 11 O 0.000000 12 C 1.455504 0.000000 13 H 2.072196 1.095512 0.000000 14 H 2.004757 1.094610 1.814055 0.000000 15 H 2.108921 1.095088 1.806542 1.817453 0.000000 16 C 3.583667 4.470766 4.150047 5.275846 4.980930 17 O 3.418534 4.037030 3.491818 4.762103 4.705660 18 O 4.708087 5.484332 5.112168 6.398244 5.808703 19 C 5.502229 5.967864 5.365534 6.915879 6.257479 20 H 5.235603 5.477791 4.839901 6.482561 5.632803 21 H 6.459240 6.976845 6.415858 7.947852 7.197748 22 H 5.704130 6.114435 5.393338 6.967909 6.557630 16 17 18 19 20 16 C 0.000000 17 O 1.205723 0.000000 18 O 1.376873 2.262196 0.000000 19 C 2.411578 2.690525 1.453697 0.000000 20 H 2.799026 2.909738 2.077023 1.094912 0.000000 21 H 3.248912 3.711099 2.003651 1.094829 1.814175 22 H 2.614817 2.489093 2.103646 1.095106 1.804190 21 22 21 H 0.000000 22 H 1.816700 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2907065 0.7517316 0.5942346 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.6199374508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000316 0.000109 -0.000165 Rot= 1.000000 -0.000049 0.000002 0.000030 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206471018533 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.50D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.78D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.90D-04 Max=3.09D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.68D-05 Max=7.78D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.83D-05 Max=2.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.80D-06 Max=3.46D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.46D-07 Max=5.09D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=8.24D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.27D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.69D-09 Max=1.89D-08 NDo= 69 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 0.000058148 -0.000043937 0.000092766 2 6 -0.000007031 -0.000057119 0.000070969 3 6 0.000009335 -0.000010823 -0.000040023 4 6 0.000061168 -0.000000089 -0.000012481 5 1 0.000008148 -0.000006213 0.000013120 6 1 -0.000006806 -0.000006719 0.000009052 7 1 -0.000005050 -0.000003388 -0.000005996 8 1 0.000007765 0.000002076 -0.000006146 9 6 0.000015774 -0.000096059 0.000087208 10 8 0.000270081 -0.000094357 0.000344549 11 8 -0.000321054 -0.000011780 -0.000126286 12 6 -0.000376991 0.000006642 -0.000113557 13 1 -0.000040300 -0.000006918 -0.000010586 14 1 -0.000032136 0.000005554 -0.000012095 15 1 -0.000033061 0.000006610 -0.000009690 16 6 0.000058697 0.000022605 -0.000057544 17 8 0.000107419 0.000010228 -0.000091064 18 8 0.000088400 0.000118205 -0.000062202 19 6 0.000108403 0.000129891 -0.000055793 20 1 0.000012235 0.000010043 -0.000003960 21 1 0.000006947 0.000013476 -0.000005222 22 1 0.000009908 0.000012073 -0.000005018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376991 RMS 0.000096143 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt199 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 11 Maximum DWI gradient std dev = 0.016314518 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 10.62721 # OF POINTS ALONG THE PATH = 199 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.566660 1.766304 0.477590 2 6 0 -1.030963 0.932488 -0.684514 3 6 0 0.396709 1.433682 -0.221829 4 6 0 -0.356244 2.194801 0.868502 5 1 0 -2.577202 1.885579 0.790999 6 1 0 -1.313432 1.314538 -1.689702 7 1 0 0.890645 2.077941 -0.981262 8 1 0 0.040708 2.819531 1.632915 9 6 0 -1.258276 -0.555809 -0.655207 10 8 0 -0.887208 -1.365163 -1.472510 11 8 0 -2.002428 -0.899837 0.442505 12 6 0 -2.202377 -2.322620 0.675358 13 1 0 -1.292526 -2.717967 1.140097 14 1 0 -3.051715 -2.336829 1.365725 15 1 0 -2.423242 -2.841794 -0.263173 16 6 0 1.352314 0.380273 0.276336 17 8 0 1.287195 -0.343048 1.238811 18 8 0 2.428169 0.362837 -0.582671 19 6 0 3.452064 -0.638064 -0.331443 20 1 0 3.077090 -1.608167 -0.673716 21 1 0 4.289576 -0.285618 -0.942174 22 1 0 3.703345 -0.669416 0.733976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527319 0.000000 3 C 2.110602 1.582251 0.000000 4 C 1.342210 2.111999 1.528091 0.000000 5 H 1.064729 2.340165 3.173984 2.243720 0.000000 6 H 2.228311 1.111824 2.256862 2.869753 2.842020 7 H 2.874667 2.256701 1.111657 2.233834 3.899215 8 H 2.242252 3.174884 2.342518 1.064042 2.904229 9 C 2.602025 1.505842 2.623902 3.271270 3.129130 10 O 3.751084 2.433271 3.323579 4.293671 4.306609 11 O 2.701746 2.360367 3.412112 3.531031 2.865372 12 C 4.142770 3.717148 4.655104 4.883913 4.226441 13 H 4.541227 4.089431 4.684500 5.008561 4.792171 14 H 4.453074 4.356070 5.350580 5.296080 4.287680 15 H 4.745211 4.044895 5.121867 5.560617 4.845930 16 C 3.237590 2.628343 1.506990 2.561707 4.239330 17 O 3.629505 3.271090 2.466416 3.046096 4.483400 18 O 4.364920 3.507203 2.324596 3.635237 5.409201 19 C 5.623443 4.763280 3.693148 4.895733 6.631795 20 H 5.854654 4.830233 4.079398 5.350587 6.806076 21 H 6.365658 5.464276 4.316168 5.569081 7.407471 22 H 5.811318 5.195372 4.033662 4.970121 6.780599 6 7 8 9 10 6 H 0.000000 7 H 2.437751 0.000000 8 H 3.890821 2.847151 0.000000 9 C 2.138088 3.414794 4.279694 0.000000 10 O 2.722065 3.906028 5.293048 1.208607 0.000000 11 O 3.150314 4.389094 4.407400 1.370069 2.264404 12 C 4.428617 5.628154 5.691226 2.404860 2.694389 13 H 4.926387 5.680417 5.717015 2.810554 2.969861 14 H 5.068504 6.367161 6.018515 3.236142 3.699297 15 H 4.532302 5.975056 6.458855 2.595489 2.449966 16 C 3.441563 2.162584 3.083926 2.925611 3.334736 17 O 4.252886 3.308650 3.422127 3.179936 3.622707 18 O 4.016321 2.337614 4.079723 3.799875 3.843113 19 C 5.326113 3.789435 5.239372 4.722171 4.545326 20 H 5.371324 4.296803 5.843344 4.461301 4.051269 21 H 5.874777 4.140130 5.858832 5.561836 5.314674 22 H 5.914249 4.289673 5.137680 5.153680 5.140605 11 12 13 14 15 11 O 0.000000 12 C 1.455510 0.000000 13 H 2.072725 1.095496 0.000000 14 H 2.004565 1.094615 1.814089 0.000000 15 H 2.108617 1.095064 1.806383 1.817492 0.000000 16 C 3.594521 4.483378 4.164174 5.288183 4.992755 17 O 3.430121 4.051332 3.507840 4.776757 4.718795 18 O 4.719695 5.498752 5.128630 6.411986 5.823051 19 C 5.515343 5.985323 5.385403 6.932916 6.275374 20 H 5.248732 5.495746 4.859539 6.500194 5.651906 21 H 6.471778 6.993657 6.435218 7.964195 7.215054 22 H 5.717857 6.133031 5.414815 6.986430 6.576367 16 17 18 19 20 16 C 0.000000 17 O 1.205733 0.000000 18 O 1.376830 2.262276 0.000000 19 C 2.411505 2.690612 1.453712 0.000000 20 H 2.798454 2.908954 2.077075 1.094923 0.000000 21 H 3.248951 3.711373 2.003640 1.094822 1.814201 22 H 2.615077 2.489811 2.103611 1.095099 1.804174 21 22 21 H 0.000000 22 H 1.816713 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2941155 0.7499340 0.5927967 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.5447156771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000310 0.000116 -0.000162 Rot= 1.000000 -0.000047 0.000002 0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206509173293 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.50D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.78D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.89D-04 Max=3.10D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.67D-05 Max=7.68D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.83D-05 Max=2.08D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.79D-06 Max=3.43D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.46D-07 Max=5.11D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=8.31D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.28D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.68D-09 Max=1.91D-08 NDo= 69 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 0.000055033 -0.000042367 0.000087340 2 6 -0.000006212 -0.000055471 0.000067204 3 6 0.000009014 -0.000011708 -0.000037230 4 6 0.000058079 -0.000002369 -0.000010681 5 1 0.000007647 -0.000005861 0.000012303 6 1 -0.000006367 -0.000006520 0.000008538 7 1 -0.000004798 -0.000003209 -0.000005554 8 1 0.000007361 0.000001716 -0.000005600 9 6 0.000014977 -0.000094546 0.000084179 10 8 0.000259255 -0.000090988 0.000341526 11 8 -0.000310710 -0.000007089 -0.000127078 12 6 -0.000362544 0.000010335 -0.000107387 13 1 -0.000038819 -0.000005943 -0.000009250 14 1 -0.000031180 0.000005696 -0.000012123 15 1 -0.000031143 0.000006035 -0.000009316 16 6 0.000056488 0.000019455 -0.000056103 17 8 0.000101731 0.000000881 -0.000093850 18 8 0.000087144 0.000118341 -0.000057605 19 6 0.000106503 0.000128472 -0.000055137 20 1 0.000011943 0.000009968 -0.000003923 21 1 0.000006712 0.000013294 -0.000005238 22 1 0.000009887 0.000011876 -0.000005015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362544 RMS 0.000093440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt200 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 11 Maximum DWI gradient std dev = 0.016964994 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 10.80440 # OF POINTS ALONG THE PATH = 200 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.564868 1.764688 0.480721 2 6 0 -1.031210 0.930545 -0.682094 3 6 0 0.397098 1.433213 -0.223169 4 6 0 -0.353919 2.194759 0.868220 5 1 0 -2.574775 1.883094 0.796533 6 1 0 -1.316392 1.311926 -1.686798 7 1 0 0.888994 2.077031 -0.984268 8 1 0 0.044303 2.820657 1.631013 9 6 0 -1.257686 -0.557825 -0.651785 10 8 0 -0.879446 -1.368705 -1.464254 11 8 0 -2.011627 -0.899969 0.439904 12 6 0 -2.215828 -2.322355 0.671507 13 1 0 -1.307937 -2.721286 1.136986 14 1 0 -3.066158 -2.334423 1.360698 15 1 0 -2.437035 -2.839846 -0.267845 16 6 0 1.354382 0.380967 0.274264 17 8 0 1.289965 -0.343168 1.236186 18 8 0 2.430610 0.366172 -0.584260 19 6 0 3.456036 -0.633292 -0.333478 20 1 0 3.082295 -1.603975 -0.675491 21 1 0 4.292747 -0.279664 -0.944610 22 1 0 3.707802 -0.664207 0.731832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527325 0.000000 3 C 2.110604 1.582198 0.000000 4 C 1.342205 2.111974 1.528107 0.000000 5 H 1.064739 2.340145 3.173990 2.243764 0.000000 6 H 2.228200 1.111851 2.256761 2.869472 2.841953 7 H 2.874925 2.256750 1.111637 2.233922 3.899560 8 H 2.242248 3.174856 2.342532 1.064040 2.904299 9 C 2.602114 1.505807 2.624167 3.271686 3.128967 10 O 3.751118 2.433384 3.319729 4.291258 4.308073 11 O 2.702158 2.360271 3.418385 3.536777 2.861776 12 C 4.142954 3.717111 4.661771 4.889757 4.222591 13 H 4.540997 4.089193 4.692230 5.014966 4.787599 14 H 4.453194 4.355919 5.357037 5.302100 4.283361 15 H 4.745815 4.045219 5.127702 5.565722 4.843349 16 C 3.237179 2.628251 1.507001 2.561429 4.238800 17 O 3.628203 3.269556 2.466264 3.046117 4.481714 18 O 4.365075 3.508887 2.324680 3.634149 5.409392 19 C 5.623407 4.764714 3.693198 4.894662 6.631728 20 H 5.854984 4.831641 4.079141 5.349860 6.806537 21 H 6.365736 5.466081 4.316307 5.567821 7.407561 22 H 5.810649 5.196215 4.033851 4.968890 6.779654 6 7 8 9 10 6 H 0.000000 7 H 2.437758 0.000000 8 H 3.890455 2.847136 0.000000 9 C 2.137912 3.414857 4.280243 0.000000 10 O 2.725111 3.902674 5.290061 1.208594 0.000000 11 O 3.146219 4.393677 4.414595 1.370137 2.264369 12 C 4.424770 5.633481 5.699071 2.404725 2.693852 13 H 4.923477 5.687712 5.725884 2.807631 2.963027 14 H 5.064067 6.372050 6.026847 3.236813 3.700632 15 H 4.528407 5.979248 6.465601 2.597286 2.453922 16 C 3.441727 2.162665 3.083693 2.926055 3.327731 17 O 4.251620 3.308860 3.423062 3.178213 3.612541 18 O 4.018715 2.337440 4.077548 3.802875 3.839357 19 C 5.328360 3.789338 5.237263 4.725060 4.540473 20 H 5.373423 4.296011 5.841809 4.464351 4.046343 21 H 5.877622 4.140182 5.856202 5.565108 5.311085 22 H 5.915860 4.290112 5.135565 5.155752 5.134390 11 12 13 14 15 11 O 0.000000 12 C 1.455514 0.000000 13 H 2.073233 1.095482 0.000000 14 H 2.004384 1.094619 1.814125 0.000000 15 H 2.108318 1.095040 1.806230 1.817526 0.000000 16 C 3.605309 4.495793 4.178063 5.300458 5.004234 17 O 3.441599 4.065296 3.523405 4.791285 4.731389 18 O 4.731331 5.513122 5.145077 6.425771 5.837177 19 C 5.528524 6.002747 5.405315 6.950043 6.292970 20 H 5.261917 5.513672 4.879303 6.517906 5.670675 21 H 6.484349 7.010418 6.454628 7.980599 7.232047 22 H 5.731725 6.151624 5.436300 7.005114 6.594829 16 17 18 19 20 16 C 0.000000 17 O 1.205743 0.000000 18 O 1.376790 2.262357 0.000000 19 C 2.411436 2.690703 1.453726 0.000000 20 H 2.797806 2.908022 2.077136 1.094934 0.000000 21 H 3.249012 3.711685 2.003624 1.094815 1.814227 22 H 2.615405 2.490657 2.103568 1.095092 1.804156 21 22 21 H 0.000000 22 H 1.816726 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2976057 0.7481395 0.5913660 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.4713305609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000305 0.000122 -0.000161 Rot= 1.000000 -0.000046 0.000002 0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206546154372 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.50D-02 Max=1.07D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.78D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.88D-04 Max=3.10D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.66D-05 Max=7.58D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.82D-05 Max=2.08D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.79D-06 Max=3.41D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 64 RMS=7.45D-07 Max=5.13D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=8.39D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.29D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.68D-09 Max=1.92D-08 NDo= 69 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 0.000052425 -0.000040797 0.000082561 2 6 -0.000005582 -0.000053905 0.000063880 3 6 0.000008714 -0.000012511 -0.000034950 4 6 0.000055450 -0.000004150 -0.000009377 5 1 0.000007235 -0.000005531 0.000011592 6 1 -0.000005988 -0.000006330 0.000008099 7 1 -0.000004579 -0.000003080 -0.000005182 8 1 0.000007018 0.000001418 -0.000005170 9 6 0.000013990 -0.000092979 0.000081374 10 8 0.000247817 -0.000087581 0.000337541 11 8 -0.000300212 -0.000003404 -0.000127214 12 6 -0.000348745 0.000013190 -0.000102021 13 1 -0.000037497 -0.000005080 -0.000008096 14 1 -0.000030219 0.000005778 -0.000012220 15 1 -0.000029321 0.000005521 -0.000008954 16 6 0.000054433 0.000016683 -0.000054699 17 8 0.000096581 -0.000006802 -0.000095868 18 8 0.000085814 0.000117931 -0.000053361 19 6 0.000104649 0.000126949 -0.000053961 20 1 0.000011691 0.000009883 -0.000003846 21 1 0.000006506 0.000013113 -0.000005173 22 1 0.000009818 0.000011683 -0.000004955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348745 RMS 0.000090754 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt201 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 11 Maximum DWI gradient std dev = 0.017613733 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 10.98158 # OF POINTS ALONG THE PATH = 201 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.563098 1.763086 0.483782 2 6 0 -1.031440 0.928605 -0.679715 3 6 0 0.397483 1.432701 -0.224472 4 6 0 -0.351629 2.194651 0.867967 5 1 0 -2.572379 1.880671 0.801926 6 1 0 -1.319275 1.309300 -1.683949 7 1 0 0.887363 2.076115 -0.987186 8 1 0 0.047838 2.821663 1.629189 9 6 0 -1.257124 -0.559831 -0.648353 10 8 0 -0.871755 -1.372276 -1.455872 11 8 0 -2.020831 -0.900018 0.437229 12 6 0 -2.229181 -2.321984 0.667718 13 1 0 -1.323330 -2.724298 1.134230 14 1 0 -3.080675 -2.331923 1.355511 15 1 0 -2.450411 -2.837956 -0.272437 16 6 0 1.356434 0.381590 0.272177 17 8 0 1.292682 -0.343497 1.233437 18 8 0 2.433095 0.369595 -0.585788 19 6 0 3.460065 -0.628430 -0.335525 20 1 0 3.087559 -1.599691 -0.677278 21 1 0 4.295942 -0.273597 -0.947088 22 1 0 3.712362 -0.658922 0.729664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527332 0.000000 3 C 2.110605 1.582144 0.000000 4 C 1.342200 2.111950 1.528122 0.000000 5 H 1.064749 2.340125 3.173996 2.243808 0.000000 6 H 2.228101 1.111874 2.256670 2.869226 2.841885 7 H 2.875151 2.256794 1.111619 2.233997 3.899863 8 H 2.242243 3.174830 2.342546 1.064038 2.904370 9 C 2.602171 1.505776 2.624421 3.272051 3.128779 10 O 3.751094 2.433511 3.315903 4.288790 4.309459 11 O 2.702556 2.360153 3.424568 3.542420 2.858223 12 C 4.143102 3.717054 4.668300 4.895436 4.218780 13 H 4.540615 4.088924 4.699778 5.021071 4.782916 14 H 4.453319 4.355750 5.363425 5.308038 4.279109 15 H 4.746449 4.045533 5.133353 5.570685 4.840927 16 C 3.236815 2.628168 1.507011 2.561178 4.238331 17 O 3.627002 3.268017 2.466122 3.046230 4.480158 18 O 4.365244 3.510601 2.324750 3.633032 5.409610 19 C 5.623413 4.766177 3.693238 4.893587 6.631725 20 H 5.855333 4.833057 4.078841 5.349095 6.807045 21 H 6.365831 5.467886 4.316435 5.566559 7.407682 22 H 5.810082 5.197138 4.034065 4.967698 6.778844 6 7 8 9 10 6 H 0.000000 7 H 2.437772 0.000000 8 H 3.890131 2.847114 0.000000 9 C 2.137750 3.414944 4.280727 0.000000 10 O 2.728212 3.899431 5.287000 1.208579 0.000000 11 O 3.142079 4.398172 4.421658 1.370206 2.264340 12 C 4.420915 5.638690 5.706693 2.404604 2.693359 13 H 4.920576 5.694870 5.734350 2.804800 2.956436 14 H 5.059581 6.376861 6.035060 3.237456 3.701908 15 H 4.524551 5.983284 6.472149 2.599057 2.457822 16 C 3.441874 2.162739 3.083482 2.926489 3.320697 17 O 4.250317 3.309074 3.424104 3.176388 3.602160 18 O 4.021105 2.337225 4.075317 3.805978 3.835779 19 C 5.330585 3.789199 5.235126 4.728048 4.535763 20 H 5.375481 4.295167 5.840211 4.467484 4.041545 21 H 5.880407 4.140189 5.853565 5.568457 5.307640 22 H 5.917499 4.290527 5.133454 5.157958 5.128310 11 12 13 14 15 11 O 0.000000 12 C 1.455515 0.000000 13 H 2.073721 1.095470 0.000000 14 H 2.004212 1.094624 1.814162 0.000000 15 H 2.108025 1.095016 1.806085 1.817558 0.000000 16 C 3.616031 4.508037 4.191755 5.312693 5.015391 17 O 3.452974 4.078966 3.538584 4.805725 4.743493 18 O 4.742988 5.527449 5.161528 6.439605 5.851086 19 C 5.541763 6.020145 5.425285 6.967265 6.310286 20 H 5.275160 5.531585 4.899208 6.535710 5.689139 21 H 6.496950 7.027141 6.474105 7.997071 7.248749 22 H 5.745706 6.170214 5.457806 7.023957 6.613029 16 17 18 19 20 16 C 0.000000 17 O 1.205751 0.000000 18 O 1.376753 2.262437 0.000000 19 C 2.411370 2.690796 1.453738 0.000000 20 H 2.797093 2.906964 2.077205 1.094945 0.000000 21 H 3.249090 3.712027 2.003604 1.094808 1.814253 22 H 2.615789 2.491612 2.103517 1.095085 1.804137 21 22 21 H 0.000000 22 H 1.816738 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3011707 0.7463452 0.5899406 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.3993786452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000299 0.000127 -0.000159 Rot= 1.000000 -0.000045 0.000003 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206581986708 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.06D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.78D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.87D-04 Max=3.10D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.65D-05 Max=7.47D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.82D-05 Max=2.07D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.78D-06 Max=3.38D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.44D-07 Max=5.14D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=8.46D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.29D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.67D-09 Max=1.94D-08 NDo= 69 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 0.000050227 -0.000039240 0.000078313 2 6 -0.000005094 -0.000052416 0.000060920 3 6 0.000008428 -0.000013239 -0.000033077 4 6 0.000053188 -0.000005534 -0.000008466 5 1 0.000006892 -0.000005225 0.000010966 6 1 -0.000005658 -0.000006148 0.000007720 7 1 -0.000004387 -0.000002993 -0.000004865 8 1 0.000006721 0.000001171 -0.000004833 9 6 0.000012844 -0.000091353 0.000078736 10 8 0.000235887 -0.000084167 0.000332642 11 8 -0.000289595 -0.000000549 -0.000126768 12 6 -0.000335510 0.000015343 -0.000097326 13 1 -0.000036312 -0.000004309 -0.000007110 14 1 -0.000029245 0.000005812 -0.000012366 15 1 -0.000027591 0.000005069 -0.000008598 16 6 0.000052524 0.000014237 -0.000053304 17 8 0.000091964 -0.000012991 -0.000097121 18 8 0.000084376 0.000116992 -0.000049467 19 6 0.000102832 0.000125327 -0.000052368 20 1 0.000011474 0.000009787 -0.000003736 21 1 0.000006324 0.000012930 -0.000005044 22 1 0.000009709 0.000011497 -0.000004848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335510 RMS 0.000088064 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt202 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.018255467 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 11.15878 # OF POINTS ALONG THE PATH = 202 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.561339 1.761497 0.486787 2 6 0 -1.031658 0.926665 -0.677370 3 6 0 0.397865 1.432148 -0.225750 4 6 0 -0.349360 2.194486 0.867730 5 1 0 -2.570001 1.878307 0.807207 6 1 0 -1.322096 1.306660 -1.681142 7 1 0 0.885745 2.075185 -0.990040 8 1 0 0.051335 2.822571 1.627418 9 6 0 -1.256596 -0.561831 -0.644910 10 8 0 -0.864158 -1.375871 -1.447376 11 8 0 -2.030030 -0.899998 0.434488 12 6 0 -2.242446 -2.321524 0.663974 13 1 0 -1.338718 -2.727042 1.131802 14 1 0 -3.095274 -2.329347 1.350147 15 1 0 -2.463391 -2.836124 -0.276973 16 6 0 1.358473 0.382147 0.270075 17 8 0 1.295354 -0.344007 1.230579 18 8 0 2.435622 0.373096 -0.587260 19 6 0 3.464155 -0.623477 -0.337568 20 1 0 3.092896 -1.595319 -0.679062 21 1 0 4.299170 -0.267413 -0.949581 22 1 0 3.717012 -0.653554 0.727491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527340 0.000000 3 C 2.110606 1.582090 0.000000 4 C 1.342195 2.111927 1.528137 0.000000 5 H 1.064760 2.340105 3.174001 2.243854 0.000000 6 H 2.228011 1.111894 2.256586 2.869007 2.841818 7 H 2.875350 2.256834 1.111604 2.234060 3.900133 8 H 2.242238 3.174804 2.342560 1.064036 2.904442 9 C 2.602203 1.505746 2.624669 3.272375 3.128570 10 O 3.751017 2.433647 3.312106 4.286278 4.310768 11 O 2.702954 2.360015 3.430669 3.547982 2.854726 12 C 4.143231 3.716980 4.674709 4.900983 4.215019 13 H 4.540109 4.088639 4.707179 5.026928 4.778144 14 H 4.453466 4.355565 5.369759 5.313928 4.274932 15 H 4.747120 4.045832 5.138828 5.575527 4.838664 16 C 3.236491 2.628095 1.507021 2.560948 4.237914 17 O 3.625889 3.266476 2.465991 3.046422 4.478716 18 O 4.365424 3.512348 2.324809 3.631884 5.409848 19 C 5.623455 4.767677 3.693269 4.892500 6.631778 20 H 5.855708 4.834496 4.078510 5.348300 6.807604 21 H 6.365940 5.469703 4.316552 5.565285 7.407829 22 H 5.809595 5.198134 4.034298 4.966526 6.778142 6 7 8 9 10 6 H 0.000000 7 H 2.437790 0.000000 8 H 3.889842 2.847088 0.000000 9 C 2.137598 3.415055 4.281160 0.000000 10 O 2.731360 3.896294 5.283881 1.208562 0.000000 11 O 3.137897 4.402583 4.428620 1.370276 2.264316 12 C 4.417050 5.643792 5.714137 2.404495 2.692905 13 H 4.917691 5.701915 5.742481 2.802069 2.950090 14 H 5.055039 6.381606 6.043202 3.238070 3.703124 15 H 4.520719 5.987164 6.478532 2.600796 2.461652 16 C 3.442009 2.162808 3.083286 2.926924 3.313662 17 O 4.248985 3.309293 3.425241 3.174486 3.591613 18 O 4.023502 2.336976 4.073027 3.809185 3.832393 19 C 5.332806 3.789023 5.232949 4.731147 4.531232 20 H 5.377528 4.294278 5.838552 4.470721 4.036922 21 H 5.883156 4.140154 5.850900 5.571898 5.304379 22 H 5.919170 4.290921 5.131325 5.160298 5.122393 11 12 13 14 15 11 O 0.000000 12 C 1.455514 0.000000 13 H 2.074187 1.095460 0.000000 14 H 2.004050 1.094627 1.814201 0.000000 15 H 2.107739 1.094994 1.805945 1.817585 0.000000 16 C 3.626690 4.520135 4.205291 5.324906 5.026249 17 O 3.464256 4.092389 3.553442 4.820113 4.755158 18 O 4.754659 5.541740 5.177999 6.453492 5.864785 19 C 5.555052 6.037528 5.445331 6.984589 6.327344 20 H 5.288463 5.549504 4.919271 6.553620 5.707329 21 H 6.509576 7.043839 6.493667 8.013621 7.265185 22 H 5.759781 6.188805 5.479346 7.042956 6.630984 16 17 18 19 20 16 C 0.000000 17 O 1.205758 0.000000 18 O 1.376719 2.262518 0.000000 19 C 2.411308 2.690890 1.453748 0.000000 20 H 2.796329 2.905799 2.077280 1.094955 0.000000 21 H 3.249183 3.712395 2.003582 1.094802 1.814280 22 H 2.616221 2.492658 2.103459 1.095076 1.804115 21 22 21 H 0.000000 22 H 1.816751 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3048054 0.7445477 0.5885183 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.3284742716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000293 0.000132 -0.000157 Rot= 1.000000 -0.000044 0.000003 0.000026 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206616686060 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.05D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.78D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.86D-04 Max=3.10D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.63D-05 Max=7.35D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.82D-05 Max=2.07D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.77D-06 Max=3.36D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.44D-07 Max=5.15D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=8.54D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.30D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=1.95D-08 NDo= 69 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 0.000048351 -0.000037710 0.000074495 2 6 -0.000004718 -0.000050983 0.000058250 3 6 0.000008157 -0.000013911 -0.000031515 4 6 0.000051205 -0.000006607 -0.000007858 5 1 0.000006607 -0.000004938 0.000010408 6 1 -0.000005364 -0.000005971 0.000007391 7 1 -0.000004217 -0.000002938 -0.000004592 8 1 0.000006462 0.000000964 -0.000004570 9 6 0.000011582 -0.000089674 0.000076229 10 8 0.000223579 -0.000080759 0.000326883 11 8 -0.000278885 0.000001618 -0.000125812 12 6 -0.000322761 0.000016919 -0.000093184 13 1 -0.000035243 -0.000003617 -0.000006276 14 1 -0.000028244 0.000005806 -0.000012547 15 1 -0.000025954 0.000004672 -0.000008240 16 6 0.000050743 0.000012089 -0.000051901 17 8 0.000087866 -0.000017855 -0.000097629 18 8 0.000082803 0.000115553 -0.000045916 19 6 0.000101022 0.000123597 -0.000050450 20 1 0.000011285 0.000009683 -0.000003598 21 1 0.000006157 0.000012746 -0.000004864 22 1 0.000009568 0.000011316 -0.000004703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326883 RMS 0.000085359 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt203 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 18 Maximum DWI gradient std dev = 0.018891083 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 11.33597 # OF POINTS ALONG THE PATH = 203 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559584 1.759921 0.489745 2 6 0 -1.031868 0.924720 -0.675051 3 6 0 0.398244 1.431552 -0.227013 4 6 0 -0.347101 2.194274 0.867502 5 1 0 -2.567630 1.875997 0.812398 6 1 0 -1.324870 1.304005 -1.678368 7 1 0 0.884140 2.074230 -0.992848 8 1 0 0.054813 2.823398 1.625682 9 6 0 -1.256109 -0.563827 -0.641455 10 8 0 -0.856676 -1.379486 -1.438782 11 8 0 -2.039217 -0.899922 0.431687 12 6 0 -2.255635 -2.320989 0.660258 13 1 0 -1.354114 -2.729555 1.129671 14 1 0 -3.109959 -2.326708 1.344593 15 1 0 -2.476001 -2.834348 -0.281477 16 6 0 1.360504 0.382646 0.267958 17 8 0 1.297996 -0.344671 1.227629 18 8 0 2.438187 0.376664 -0.588683 19 6 0 3.468309 -0.618433 -0.339595 20 1 0 3.098323 -1.590863 -0.680832 21 1 0 4.302439 -0.261110 -0.952068 22 1 0 3.721744 -0.648097 0.725329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527349 0.000000 3 C 2.110606 1.582036 0.000000 4 C 1.342191 2.111904 1.528151 0.000000 5 H 1.064770 2.340085 3.174006 2.243899 0.000000 6 H 2.227928 1.111913 2.256507 2.868808 2.841749 7 H 2.875527 2.256868 1.111590 2.234114 3.900375 8 H 2.242233 3.174779 2.342575 1.064034 2.904515 9 C 2.602214 1.505718 2.624916 3.272670 3.128341 10 O 3.750890 2.433792 3.308345 4.283733 4.312000 11 O 2.703365 2.359860 3.436695 3.553482 2.851295 12 C 4.143355 3.716892 4.681014 4.906429 4.211316 13 H 4.539506 4.088348 4.714463 5.032583 4.773300 14 H 4.453646 4.355365 5.376053 5.319800 4.270841 15 H 4.747832 4.046111 5.144138 5.580269 4.836559 16 C 3.236200 2.628033 1.507031 2.560735 4.237540 17 O 3.624850 3.264937 2.465868 3.046683 4.477370 18 O 4.365614 3.514130 2.324857 3.630704 5.410105 19 C 5.623529 4.769218 3.693293 4.891396 6.631879 20 H 5.856116 4.835976 4.078157 5.347480 6.808221 21 H 6.366059 5.471542 4.316660 5.563989 7.407997 22 H 5.809171 5.199197 4.034544 4.965358 6.777526 6 7 8 9 10 6 H 0.000000 7 H 2.437808 0.000000 8 H 3.889578 2.847057 0.000000 9 C 2.137455 3.415185 4.281556 0.000000 10 O 2.734545 3.893257 5.280718 1.208543 0.000000 11 O 3.133675 4.406914 4.435503 1.370347 2.264297 12 C 4.413171 5.648796 5.721445 2.404397 2.692486 13 H 4.914829 5.708872 5.750338 2.799441 2.943991 14 H 5.050437 6.386291 6.051312 3.238656 3.704279 15 H 4.516898 5.990887 6.484779 2.602496 2.465398 16 C 3.442139 2.162871 3.083101 2.927372 3.306654 17 O 4.247632 3.309513 3.426457 3.172532 3.580950 18 O 4.025913 2.336695 4.070674 3.812497 3.829211 19 C 5.335039 3.788813 5.230723 4.734366 4.526909 20 H 5.379589 4.293351 5.836836 4.474084 4.032516 21 H 5.885891 4.140078 5.848189 5.575444 5.301333 22 H 5.920876 4.291293 5.129161 5.162772 5.116663 11 12 13 14 15 11 O 0.000000 12 C 1.455512 0.000000 13 H 2.074633 1.095451 0.000000 14 H 2.003897 1.094631 1.814240 0.000000 15 H 2.107460 1.094972 1.805811 1.817610 0.000000 16 C 3.637291 4.532108 4.218708 5.337113 5.036834 17 O 3.475459 4.105610 3.568046 4.834482 4.766439 18 O 4.766337 5.556001 5.194505 6.467434 5.878283 19 C 5.568388 6.054909 5.465468 7.002021 6.344168 20 H 5.301831 5.567447 4.939508 6.571649 5.725279 21 H 6.522228 7.060526 6.513329 8.030255 7.281380 22 H 5.773933 6.207403 5.500936 7.062109 6.648714 16 17 18 19 20 16 C 0.000000 17 O 1.205764 0.000000 18 O 1.376688 2.262598 0.000000 19 C 2.411249 2.690984 1.453758 0.000000 20 H 2.795524 2.904548 2.077361 1.094966 0.000000 21 H 3.249288 3.712781 2.003557 1.094796 1.814306 22 H 2.616691 2.493778 2.103397 1.095068 1.804093 21 22 21 H 0.000000 22 H 1.816763 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3085052 0.7427441 0.5870975 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.2582563684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000288 0.000137 -0.000156 Rot= 1.000000 -0.000044 0.000004 0.000025 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206650261099 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.04D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.85D-04 Max=3.10D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.62D-05 Max=7.23D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.81D-05 Max=2.06D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.76D-06 Max=3.32D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.43D-07 Max=5.16D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=8.62D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.65D-09 Max=1.96D-08 NDo= 69 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 0.000046725 -0.000036216 0.000071021 2 6 -0.000004419 -0.000049598 0.000055824 3 6 0.000007896 -0.000014521 -0.000030188 4 6 0.000049427 -0.000007430 -0.000007482 5 1 0.000006367 -0.000004669 0.000009905 6 1 -0.000005098 -0.000005799 0.000007101 7 1 -0.000004064 -0.000002909 -0.000004352 8 1 0.000006229 0.000000789 -0.000004365 9 6 0.000010216 -0.000087931 0.000073812 10 8 0.000211018 -0.000077382 0.000320321 11 8 -0.000268092 0.000003221 -0.000124402 12 6 -0.000310422 0.000018030 -0.000089503 13 1 -0.000034270 -0.000002995 -0.000005582 14 1 -0.000027215 0.000005770 -0.000012745 15 1 -0.000024402 0.000004327 -0.000007876 16 6 0.000049071 0.000010206 -0.000050464 17 8 0.000084246 -0.000021549 -0.000097426 18 8 0.000081081 0.000113646 -0.000042695 19 6 0.000099192 0.000121745 -0.000048291 20 1 0.000011118 0.000009568 -0.000003437 21 1 0.000006001 0.000012555 -0.000004647 22 1 0.000009397 0.000011140 -0.000004528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320321 RMS 0.000082630 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt204 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.019522011 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 11.51316 # OF POINTS ALONG THE PATH = 204 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.557827 1.758356 0.492666 2 6 0 -1.032072 0.922769 -0.672751 3 6 0 0.398623 1.430913 -0.228267 4 6 0 -0.344844 2.194021 0.867275 5 1 0 -2.565257 1.873738 0.817519 6 1 0 -1.327607 1.301336 -1.675616 7 1 0 0.882542 2.073242 -0.995628 8 1 0 0.058286 2.824159 1.623964 9 6 0 -1.255667 -0.565822 -0.637988 10 8 0 -0.849329 -1.383118 -1.430102 11 8 0 -2.048383 -0.899801 0.428834 12 6 0 -2.268756 -2.320393 0.656555 13 1 0 -1.369531 -2.731867 1.127810 14 1 0 -3.124733 -2.324016 1.338841 15 1 0 -2.488264 -2.832625 -0.285969 16 6 0 1.362530 0.383093 0.265827 17 8 0 1.300618 -0.345464 1.224602 18 8 0 2.440788 0.380288 -0.590062 19 6 0 3.472528 -0.613298 -0.341596 20 1 0 3.103852 -1.586326 -0.682578 21 1 0 4.305756 -0.254683 -0.954531 22 1 0 3.726548 -0.642543 0.723191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527358 0.000000 3 C 2.110607 1.581981 0.000000 4 C 1.342186 2.111882 1.528166 0.000000 5 H 1.064781 2.340064 3.174011 2.243946 0.000000 6 H 2.227850 1.111931 2.256430 2.868624 2.841679 7 H 2.875687 2.256897 1.111579 2.234160 3.900592 8 H 2.242229 3.174754 2.342589 1.064032 2.904588 9 C 2.602208 1.505692 2.625166 3.272943 3.128095 10 O 3.750716 2.433946 3.304627 4.281165 4.313156 11 O 2.703797 2.359691 3.442651 3.558934 2.847938 12 C 4.143486 3.716792 4.687229 4.911800 4.207678 13 H 4.538829 4.088063 4.721657 5.038079 4.768400 14 H 4.453871 4.355151 5.382318 5.325675 4.266840 15 H 4.748589 4.046366 5.149291 5.584926 4.834611 16 C 3.235937 2.627984 1.507041 2.560532 4.237204 17 O 3.623879 3.263404 2.465753 3.047001 4.476110 18 O 4.365810 3.515947 2.324897 3.629491 5.410376 19 C 5.623630 4.770806 3.693310 4.890270 6.632024 20 H 5.856565 4.837512 4.077793 5.346642 6.808901 21 H 6.366185 5.473409 4.316756 5.562662 7.408182 22 H 5.808793 5.200320 4.034796 4.964181 6.776974 6 7 8 9 10 6 H 0.000000 7 H 2.437823 0.000000 8 H 3.889333 2.847022 0.000000 9 C 2.137317 3.415334 4.281924 0.000000 10 O 2.737758 3.890318 5.277525 1.208523 0.000000 11 O 3.129414 4.411168 4.442327 1.370420 2.264282 12 C 4.409275 5.653708 5.728649 2.404311 2.692098 13 H 4.911993 5.715758 5.757973 2.796919 2.938136 14 H 5.045769 6.390921 6.059423 3.239214 3.705374 15 H 4.513079 5.994455 6.490914 2.604152 2.469052 16 C 3.442268 2.162929 3.082919 2.927846 3.299697 17 O 4.246267 3.309736 3.427739 3.170551 3.570217 18 O 4.028345 2.336388 4.068259 3.815915 3.826244 19 C 5.337296 3.788573 5.228441 4.737714 4.522822 20 H 5.381686 4.292395 5.835066 4.477592 4.028365 21 H 5.888628 4.139966 5.845418 5.579107 5.298532 22 H 5.922620 4.291643 5.126945 5.165382 5.111142 11 12 13 14 15 11 O 0.000000 12 C 1.455508 0.000000 13 H 2.075060 1.095443 0.000000 14 H 2.003754 1.094634 1.814280 0.000000 15 H 2.107190 1.094951 1.805682 1.817631 0.000000 16 C 3.647838 4.543978 4.232038 5.349329 5.047171 17 O 3.486595 4.118671 3.582454 4.848860 4.777386 18 O 4.778016 5.570237 5.211058 6.481431 5.891591 19 C 5.581766 6.072299 5.485711 7.019564 6.360783 20 H 5.315269 5.585432 4.959932 6.589810 5.743024 21 H 6.534904 7.077215 6.533106 8.046979 7.297361 22 H 5.788149 6.226017 5.522591 7.081414 6.666240 16 17 18 19 20 16 C 0.000000 17 O 1.205769 0.000000 18 O 1.376661 2.262678 0.000000 19 C 2.411193 2.691079 1.453766 0.000000 20 H 2.794689 2.903227 2.077447 1.094977 0.000000 21 H 3.249402 3.713182 2.003530 1.094789 1.814333 22 H 2.617192 2.494956 2.103330 1.095058 1.804069 21 22 21 H 0.000000 22 H 1.816775 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3122660 0.7409314 0.5856767 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.1883937152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000283 0.000142 -0.000155 Rot= 1.000000 -0.000043 0.000004 0.000024 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206682715182 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.03D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.84D-04 Max=3.09D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.60D-05 Max=7.09D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.81D-05 Max=2.05D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.75D-06 Max=3.29D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.42D-07 Max=5.16D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=8.70D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.65D-09 Max=1.97D-08 NDo= 69 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 0.000045289 -0.000034761 0.000067819 2 6 -0.000004177 -0.000048255 0.000053580 3 6 0.000007637 -0.000015062 -0.000029032 4 6 0.000047798 -0.000008057 -0.000007279 5 1 0.000006160 -0.000004416 0.000009443 6 1 -0.000004853 -0.000005628 0.000006842 7 1 -0.000003924 -0.000002897 -0.000004136 8 1 0.000006013 0.000000639 -0.000004202 9 6 0.000008787 -0.000086122 0.000071454 10 8 0.000198313 -0.000074039 0.000313029 11 8 -0.000257234 0.000004363 -0.000122594 12 6 -0.000298424 0.000018762 -0.000086184 13 1 -0.000033374 -0.000002432 -0.000005013 14 1 -0.000026154 0.000005710 -0.000012950 15 1 -0.000022932 0.000004031 -0.000007505 16 6 0.000047490 0.000008557 -0.000048986 17 8 0.000081062 -0.000024220 -0.000096551 18 8 0.000079200 0.000111309 -0.000039779 19 6 0.000097312 0.000119756 -0.000045964 20 1 0.000010964 0.000009444 -0.000003256 21 1 0.000005847 0.000012355 -0.000004405 22 1 0.000009203 0.000010965 -0.000004333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313029 RMS 0.000079873 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt205 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.020156727 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 11.69035 # OF POINTS ALONG THE PATH = 205 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.556062 1.756801 0.495557 2 6 0 -1.032272 0.920808 -0.670466 3 6 0 0.399002 1.430229 -0.229519 4 6 0 -0.342581 2.193734 0.867045 5 1 0 -2.562875 1.871525 0.822585 6 1 0 -1.330315 1.298651 -1.672880 7 1 0 0.880951 2.072215 -0.998391 8 1 0 0.061765 2.824867 1.622252 9 6 0 -1.255275 -0.567818 -0.634510 10 8 0 -0.842131 -1.386765 -1.421347 11 8 0 -2.057525 -0.899644 0.425934 12 6 0 -2.281819 -2.319745 0.652853 13 1 0 -1.384981 -2.734007 1.126190 14 1 0 -3.139600 -2.321278 1.332883 15 1 0 -2.500206 -2.830951 -0.290465 16 6 0 1.364555 0.383493 0.263684 17 8 0 1.303233 -0.346364 1.221513 18 8 0 2.443422 0.383960 -0.591403 19 6 0 3.476817 -0.608072 -0.343562 20 1 0 3.109496 -1.581713 -0.684289 21 1 0 4.309125 -0.248130 -0.956958 22 1 0 3.731420 -0.636885 0.721088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527367 0.000000 3 C 2.110607 1.581926 0.000000 4 C 1.342181 2.111860 1.528180 0.000000 5 H 1.064791 2.340044 3.174016 2.243992 0.000000 6 H 2.227775 1.111949 2.256355 2.868450 2.841608 7 H 2.875831 2.256922 1.111569 2.234200 3.900790 8 H 2.242224 3.174730 2.342604 1.064031 2.904662 9 C 2.602187 1.505666 2.625422 3.273201 3.127832 10 O 3.750497 2.434105 3.300958 4.278582 4.314237 11 O 2.704258 2.359508 3.448543 3.564351 2.844659 12 C 4.143633 3.716682 4.693366 4.917115 4.204110 13 H 4.538097 4.087792 4.728784 5.043450 4.763458 14 H 4.454149 4.354924 5.388563 5.331572 4.262935 15 H 4.749391 4.046595 5.154298 5.589512 4.832814 16 C 3.235699 2.627950 1.507050 2.560338 4.236899 17 O 3.622967 3.261885 2.465646 3.047368 4.474926 18 O 4.366011 3.517798 2.324929 3.628245 5.410658 19 C 5.623755 4.772444 3.693321 4.889119 6.632207 20 H 5.857060 4.839116 4.077425 5.345790 6.809648 21 H 6.366316 5.475310 4.316842 5.561300 7.408380 22 H 5.808448 5.201499 4.035050 4.962982 6.776472 6 7 8 9 10 6 H 0.000000 7 H 2.437833 0.000000 8 H 3.889102 2.846985 0.000000 9 C 2.137183 3.415501 4.282275 0.000000 10 O 2.740995 3.887473 5.274312 1.208501 0.000000 11 O 3.125117 4.415347 4.449106 1.370494 2.264270 12 C 4.405359 5.658537 5.735778 2.404235 2.691740 13 H 4.909187 5.722592 5.765434 2.794506 2.932523 14 H 5.041033 6.395503 6.067560 3.239744 3.706409 15 H 4.509250 5.997868 6.496958 2.605762 2.472607 16 C 3.442400 2.162982 3.082738 2.928354 3.292811 17 O 4.244898 3.309958 3.429073 3.168568 3.559456 18 O 4.030798 2.336056 4.065782 3.819437 3.823497 19 C 5.339587 3.788305 5.226095 4.741198 4.518992 20 H 5.383840 4.291418 5.833244 4.481260 4.024502 21 H 5.891380 4.139819 5.842577 5.582896 5.295997 22 H 5.924402 4.291970 5.124665 5.168128 5.105851 11 12 13 14 15 11 O 0.000000 12 C 1.455503 0.000000 13 H 2.075467 1.095436 0.000000 14 H 2.003619 1.094637 1.814320 0.000000 15 H 2.106927 1.094931 1.805558 1.817649 0.000000 16 C 3.658333 4.555765 4.245311 5.361566 5.057283 17 O 3.497680 4.131611 3.596723 4.863276 4.788048 18 O 4.789691 5.584451 5.227668 6.495485 5.904716 19 C 5.595184 6.089709 5.506073 7.037224 6.377211 20 H 5.328783 5.603474 4.980556 6.608112 5.760595 21 H 6.547603 7.093915 6.553009 8.063797 7.313151 22 H 5.802417 6.244655 5.544329 7.100873 6.683587 16 17 18 19 20 16 C 0.000000 17 O 1.205772 0.000000 18 O 1.376637 2.262757 0.000000 19 C 2.411140 2.691173 1.453773 0.000000 20 H 2.793834 2.901853 2.077535 1.094987 0.000000 21 H 3.249524 3.713593 2.003501 1.094783 1.814360 22 H 2.617716 2.496181 2.103259 1.095049 1.804044 21 22 21 H 0.000000 22 H 1.816786 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3160842 0.7391069 0.5842546 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.1185880637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000278 0.000146 -0.000154 Rot= 1.000000 -0.000042 0.000005 0.000023 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206714047699 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.03D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=1.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.83D-04 Max=3.09D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.59D-05 Max=6.95D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.81D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.74D-06 Max=3.25D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.42D-07 Max=5.16D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=8.78D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.64D-09 Max=1.98D-08 NDo= 69 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 0.000043984 -0.000033341 0.000064832 2 6 -0.000003970 -0.000046924 0.000051483 3 6 0.000007387 -0.000015548 -0.000027993 4 6 0.000046256 -0.000008529 -0.000007198 5 1 0.000005979 -0.000004180 0.000009014 6 1 -0.000004623 -0.000005458 0.000006608 7 1 -0.000003796 -0.000002898 -0.000003936 8 1 0.000005809 0.000000508 -0.000004072 9 6 0.000007332 -0.000084267 0.000069127 10 8 0.000185568 -0.000070726 0.000305077 11 8 -0.000246323 0.000005136 -0.000120436 12 6 -0.000286701 0.000019186 -0.000083153 13 1 -0.000032537 -0.000001920 -0.000004556 14 1 -0.000025056 0.000005631 -0.000013151 15 1 -0.000021539 0.000003776 -0.000007124 16 6 0.000045979 0.000007128 -0.000047456 17 8 0.000078256 -0.000025997 -0.000095056 18 8 0.000077155 0.000108576 -0.000037151 19 6 0.000095349 0.000117609 -0.000043529 20 1 0.000010815 0.000009310 -0.000003059 21 1 0.000005690 0.000012140 -0.000004147 22 1 0.000008986 0.000010789 -0.000004124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305077 RMS 0.000077084 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt206 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.020808500 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 11.86754 # OF POINTS ALONG THE PATH = 206 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.554287 1.755254 0.498425 2 6 0 -1.032469 0.918834 -0.668189 3 6 0 0.399381 1.429502 -0.230772 4 6 0 -0.340307 2.193417 0.866806 5 1 0 -2.560478 1.869353 0.827611 6 1 0 -1.333000 1.295951 -1.670153 7 1 0 0.879363 2.071143 -1.001149 8 1 0 0.065259 2.825530 1.620535 9 6 0 -1.254936 -0.569817 -0.631020 10 8 0 -0.835095 -1.390426 -1.412529 11 8 0 -2.066638 -0.899458 0.422990 12 6 0 -2.294835 -2.319054 0.649140 13 1 0 -1.400473 -2.736000 1.124786 14 1 0 -3.154561 -2.318502 1.326715 15 1 0 -2.511852 -2.829322 -0.294980 16 6 0 1.366583 0.383851 0.261531 17 8 0 1.305854 -0.347349 1.218375 18 8 0 2.446083 0.387670 -0.592714 19 6 0 3.481174 -0.602754 -0.345488 20 1 0 3.115263 -1.577028 -0.685957 21 1 0 4.312549 -0.241449 -0.959340 22 1 0 3.736354 -0.631117 0.719026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527377 0.000000 3 C 2.110606 1.581869 0.000000 4 C 1.342177 2.111838 1.528195 0.000000 5 H 1.064801 2.340024 3.174020 2.244039 0.000000 6 H 2.227703 1.111966 2.256280 2.868283 2.841534 7 H 2.875962 2.256941 1.111561 2.234234 3.900972 8 H 2.242220 3.174706 2.342620 1.064029 2.904736 9 C 2.602156 1.505641 2.625688 3.273452 3.127554 10 O 3.750238 2.434271 3.297343 4.275992 4.315244 11 O 2.704754 2.359314 3.454375 3.569743 2.841463 12 C 4.143804 3.716563 4.699437 4.922393 4.200616 13 H 4.537329 4.087542 4.735865 5.048728 4.758488 14 H 4.454485 4.354682 5.394794 5.337505 4.259128 15 H 4.750238 4.046793 5.159165 5.594038 4.831162 16 C 3.235482 2.627934 1.507059 2.560148 4.236622 17 O 3.622109 3.260384 2.465546 3.047776 4.473811 18 O 4.366214 3.519681 2.324952 3.626967 5.410948 19 C 5.623901 4.774133 3.693328 4.887939 6.632423 20 H 5.857606 4.840797 4.077061 5.344931 6.810467 21 H 6.366448 5.477248 4.316917 5.559896 7.408587 22 H 5.808124 5.202729 4.035301 4.961753 6.776004 6 7 8 9 10 6 H 0.000000 7 H 2.437835 0.000000 8 H 3.888878 2.846944 0.000000 9 C 2.137050 3.415684 4.282615 0.000000 10 O 2.744248 3.884721 5.271090 1.208479 0.000000 11 O 3.120785 4.419453 4.455854 1.370570 2.264261 12 C 4.401421 5.663286 5.742856 2.404169 2.691407 13 H 4.906411 5.729387 5.772760 2.792201 2.927147 14 H 5.036226 6.400037 6.075742 3.240247 3.707385 15 H 4.505405 6.001131 6.502926 2.607321 2.476056 16 C 3.442539 2.163030 3.082553 2.928905 3.286018 17 O 4.243534 3.310180 3.430447 3.166606 3.548708 18 O 4.033276 2.335704 4.063244 3.823060 3.820975 19 C 5.341919 3.788013 5.223682 4.744824 4.515438 20 H 5.386064 4.290425 5.831375 4.485100 4.020952 21 H 5.894156 4.139637 5.839656 5.586815 5.293747 22 H 5.926223 4.292273 5.122310 5.171011 5.100806 11 12 13 14 15 11 O 0.000000 12 C 1.455496 0.000000 13 H 2.075856 1.095430 0.000000 14 H 2.003492 1.094640 1.814361 0.000000 15 H 2.106673 1.094912 1.805438 1.817665 0.000000 16 C 3.668781 4.567484 4.258553 5.373832 5.067193 17 O 3.508727 4.144467 3.610903 4.877754 4.798470 18 O 4.801355 5.598648 5.244341 6.509592 5.917669 19 C 5.608638 6.107148 5.526566 7.055001 6.393475 20 H 5.342374 5.621587 5.001388 6.626562 5.778021 21 H 6.560323 7.110638 6.573050 8.080713 7.328772 22 H 5.816731 6.263326 5.566163 7.120482 6.700776 16 17 18 19 20 16 C 0.000000 17 O 1.205775 0.000000 18 O 1.376616 2.262835 0.000000 19 C 2.411091 2.691268 1.453780 0.000000 20 H 2.792966 2.900440 2.077627 1.094997 0.000000 21 H 3.249653 3.714010 2.003472 1.094777 1.814387 22 H 2.618258 2.497440 2.103185 1.095040 1.804017 21 22 21 H 0.000000 22 H 1.816797 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3199565 0.7372685 0.5828301 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.0485761055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000273 0.000150 -0.000153 Rot= 1.000000 -0.000042 0.000006 0.000023 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206744255170 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.02D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=1.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.82D-04 Max=3.08D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.57D-05 Max=7.06D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.81D-05 Max=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.73D-06 Max=3.21D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.41D-07 Max=5.16D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.46D-07 Max=8.86D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=1.99D-08 NDo= 69 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 0.000042770 -0.000031963 0.000062004 2 6 -0.000003786 -0.000045599 0.000049498 3 6 0.000007138 -0.000015963 -0.000027026 4 6 0.000044762 -0.000008877 -0.000007194 5 1 0.000005816 -0.000003956 0.000008608 6 1 -0.000004405 -0.000005288 0.000006391 7 1 -0.000003676 -0.000002907 -0.000003746 8 1 0.000005611 0.000000393 -0.000003965 9 6 0.000005873 -0.000082360 0.000066811 10 8 0.000172888 -0.000067443 0.000296538 11 8 -0.000235368 0.000005615 -0.000117973 12 6 -0.000275191 0.000019365 -0.000080347 13 1 -0.000031744 -0.000001450 -0.000004198 14 1 -0.000023922 0.000005538 -0.000013337 15 1 -0.000020219 0.000003559 -0.000006733 16 6 0.000044525 0.000005893 -0.000045868 17 8 0.000075768 -0.000027010 -0.000092991 18 8 0.000074945 0.000105488 -0.000034788 19 6 0.000093269 0.000115283 -0.000041043 20 1 0.000010666 0.000009165 -0.000002850 21 1 0.000005526 0.000011909 -0.000003881 22 1 0.000008751 0.000010608 -0.000003908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296538 RMS 0.000074265 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt207 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 9 Maximum DWI gradient std dev = 0.021486319 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 12.04474 # OF POINTS ALONG THE PATH = 207 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.552496 1.753713 0.501275 2 6 0 -1.032665 0.916844 -0.665918 3 6 0 0.399761 1.428729 -0.232029 4 6 0 -0.338018 2.193072 0.866556 5 1 0 -2.558061 1.867220 0.832606 6 1 0 -1.335668 1.293234 -1.667431 7 1 0 0.877776 2.070022 -1.003908 8 1 0 0.068774 2.826156 1.618806 9 6 0 -1.254651 -0.571822 -0.627518 10 8 0 -0.828230 -1.394099 -1.403656 11 8 0 -2.075717 -0.899251 0.420008 12 6 0 -2.307811 -2.318326 0.645406 13 1 0 -1.416018 -2.737868 1.123573 14 1 0 -3.169615 -2.315692 1.320334 15 1 0 -2.523225 -2.827733 -0.299526 16 6 0 1.368616 0.384172 0.259370 17 8 0 1.308491 -0.348400 1.215204 18 8 0 2.448769 0.391411 -0.593999 19 6 0 3.485602 -0.597345 -0.347370 20 1 0 3.121160 -1.572273 -0.687573 21 1 0 4.316028 -0.234641 -0.961669 22 1 0 3.741346 -0.625231 0.717012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527388 0.000000 3 C 2.110606 1.581812 0.000000 4 C 1.342172 2.111817 1.528211 0.000000 5 H 1.064812 2.340005 3.174025 2.244086 0.000000 6 H 2.227631 1.111983 2.256203 2.868119 2.841458 7 H 2.876083 2.256954 1.111554 2.234264 3.901139 8 H 2.242215 3.174682 2.342636 1.064028 2.904812 9 C 2.602114 1.505616 2.625966 3.273701 3.127262 10 O 3.749939 2.434442 3.293787 4.273403 4.316177 11 O 2.705287 2.359109 3.460150 3.575118 2.838354 12 C 4.144005 3.716436 4.705450 4.927647 4.197197 13 H 4.536539 4.087317 4.742915 5.053941 4.753500 14 H 4.454883 4.354428 5.401015 5.343483 4.255423 15 H 4.751131 4.046959 5.163901 5.598514 4.829650 16 C 3.235283 2.627936 1.507067 2.559960 4.236369 17 O 3.621301 3.258907 2.465454 3.048217 4.472759 18 O 4.366419 3.521595 2.324969 3.625657 5.411243 19 C 5.624065 4.775875 3.693331 4.886729 6.632668 20 H 5.858208 4.842565 4.076708 5.344067 6.811358 21 H 6.366579 5.479224 4.316980 5.558448 7.408801 22 H 5.807813 5.204006 4.035545 4.960485 6.775559 6 7 8 9 10 6 H 0.000000 7 H 2.437827 0.000000 8 H 3.888658 2.846903 0.000000 9 C 2.136917 3.415883 4.282952 0.000000 10 O 2.747513 3.882060 5.267869 1.208455 0.000000 11 O 3.116418 4.423488 4.462579 1.370646 2.264255 12 C 4.397458 5.667963 5.749901 2.404113 2.691098 13 H 4.903666 5.736155 5.779985 2.790003 2.922002 14 H 5.031346 6.404527 6.083983 3.240725 3.708306 15 H 4.501536 6.004246 6.508834 2.608830 2.479398 16 C 3.442689 2.163073 3.082360 2.929509 3.279335 17 O 4.242184 3.310399 3.431850 3.164686 3.538007 18 O 4.035778 2.335332 4.060648 3.826781 3.818679 19 C 5.344296 3.787697 5.221200 4.748593 4.512173 20 H 5.388373 4.289423 5.829461 4.489123 4.017736 21 H 5.896962 4.139423 5.836651 5.590868 5.291794 22 H 5.928082 4.292550 5.119872 5.174032 5.096020 11 12 13 14 15 11 O 0.000000 12 C 1.455488 0.000000 13 H 2.076228 1.095424 0.000000 14 H 2.003373 1.094643 1.814402 0.000000 15 H 2.106428 1.094895 1.805323 1.817678 0.000000 16 C 3.679186 4.579152 4.271787 5.386135 5.076920 17 O 3.519750 4.157273 3.625038 4.892313 4.808695 18 O 4.813002 5.612829 5.261085 6.523750 5.930457 19 C 5.622125 6.124623 5.547196 7.072897 6.409596 20 H 5.356046 5.639783 5.022434 6.645165 5.795329 21 H 6.573062 7.127389 6.593233 8.097726 7.344245 22 H 5.831083 6.282038 5.588106 7.140241 6.717828 16 17 18 19 20 16 C 0.000000 17 O 1.205776 0.000000 18 O 1.376598 2.262912 0.000000 19 C 2.411046 2.691361 1.453785 0.000000 20 H 2.792094 2.898999 2.077720 1.095007 0.000000 21 H 3.249785 3.714431 2.003442 1.094772 1.814414 22 H 2.618813 2.498723 2.103109 1.095030 1.803990 21 22 21 H 0.000000 22 H 1.816808 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3238800 0.7354143 0.5814027 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.9781319119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000269 0.000154 -0.000153 Rot= 1.000000 -0.000041 0.000007 0.000022 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206773332079 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.01D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=1.76D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.81D-04 Max=3.07D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.55D-05 Max=7.19D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.81D-05 Max=2.01D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.72D-06 Max=3.17D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.40D-07 Max=5.15D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=8.94D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=2.00D-08 NDo= 69 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 0.000041607 -0.000030614 0.000059301 2 6 -0.000003608 -0.000044274 0.000047594 3 6 0.000006889 -0.000016302 -0.000026098 4 6 0.000043278 -0.000009127 -0.000007235 5 1 0.000005666 -0.000003743 0.000008220 6 1 -0.000004193 -0.000005116 0.000006184 7 1 -0.000003561 -0.000002919 -0.000003561 8 1 0.000005413 0.000000291 -0.000003874 9 6 0.000004440 -0.000080414 0.000064486 10 8 0.000160362 -0.000064172 0.000287489 11 8 -0.000224384 0.000005862 -0.000115250 12 6 -0.000263840 0.000019346 -0.000077702 13 1 -0.000030978 -0.000001017 -0.000003929 14 1 -0.000022752 0.000005434 -0.000013501 15 1 -0.000018965 0.000003373 -0.000006333 16 6 0.000043107 0.000004834 -0.000044229 17 8 0.000073542 -0.000027362 -0.000090412 18 8 0.000072569 0.000102076 -0.000032660 19 6 0.000091049 0.000112763 -0.000038554 20 1 0.000010507 0.000009009 -0.000002631 21 1 0.000005353 0.000011654 -0.000003615 22 1 0.000008498 0.000010421 -0.000003690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287489 RMS 0.000071416 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt208 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 9 Maximum DWI gradient std dev = 0.022207834 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 12.22193 # OF POINTS ALONG THE PATH = 208 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.550689 1.752176 0.504110 2 6 0 -1.032858 0.914838 -0.663650 3 6 0 0.400143 1.427912 -0.233292 4 6 0 -0.335711 2.192704 0.866293 5 1 0 -2.555621 1.865121 0.837578 6 1 0 -1.338322 1.290501 -1.664708 7 1 0 0.876190 2.068849 -1.006674 8 1 0 0.072315 2.826751 1.617059 9 6 0 -1.254422 -0.573834 -0.624007 10 8 0 -0.821545 -1.397785 -1.394736 11 8 0 -2.084760 -0.899026 0.416991 12 6 0 -2.320753 -2.317567 0.641641 13 1 0 -1.431622 -2.739630 1.122526 14 1 0 -3.184761 -2.312849 1.313740 15 1 0 -2.534347 -2.826179 -0.304113 16 6 0 1.370658 0.384460 0.257203 17 8 0 1.311156 -0.349499 1.212012 18 8 0 2.451474 0.395174 -0.595266 19 6 0 3.490100 -0.591848 -0.349205 20 1 0 3.127191 -1.567455 -0.689131 21 1 0 4.319561 -0.227706 -0.963946 22 1 0 3.746395 -0.619222 0.715048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527398 0.000000 3 C 2.110606 1.581754 0.000000 4 C 1.342167 2.111795 1.528227 0.000000 5 H 1.064822 2.339985 3.174029 2.244133 0.000000 6 H 2.227558 1.112002 2.256123 2.867955 2.841381 7 H 2.876194 2.256961 1.111549 2.234290 3.901295 8 H 2.242211 3.174658 2.342653 1.064026 2.904887 9 C 2.602065 1.505592 2.626258 3.273951 3.126955 10 O 3.749603 2.434619 3.290294 4.270820 4.317037 11 O 2.705863 2.358894 3.465869 3.580480 2.835332 12 C 4.144240 3.716302 4.711411 4.932890 4.193857 13 H 4.535740 4.087123 4.749948 5.059110 4.748505 14 H 4.455347 4.354161 5.407230 5.349514 4.251821 15 H 4.752067 4.047090 5.168514 5.602948 4.828271 16 C 3.235101 2.627958 1.507075 2.559772 4.236137 17 O 3.620541 3.257462 2.465367 3.048686 4.471767 18 O 4.366622 3.523535 2.324980 3.624317 5.411542 19 C 5.624246 4.777670 3.693331 4.885488 6.632940 20 H 5.858868 4.844423 4.076371 5.343204 6.812325 21 H 6.366707 5.481239 4.317032 5.556953 7.409018 22 H 5.807505 5.205325 4.035778 4.959173 6.775129 6 7 8 9 10 6 H 0.000000 7 H 2.437806 0.000000 8 H 3.888439 2.846859 0.000000 9 C 2.136783 3.416097 4.283291 0.000000 10 O 2.750786 3.879491 5.264656 1.208430 0.000000 11 O 3.112019 4.427452 4.469289 1.370725 2.264250 12 C 4.393469 5.672569 5.756928 2.404066 2.690810 13 H 4.900952 5.742905 5.787140 2.787912 2.917079 14 H 5.026392 6.408972 6.092293 3.241179 3.709174 15 H 4.497638 6.007217 6.514691 2.610287 2.482632 16 C 3.442851 2.163111 3.082156 2.930171 3.272775 17 O 4.240855 3.310615 3.433271 3.162828 3.527387 18 O 4.038300 2.334944 4.057998 3.830596 3.816609 19 C 5.346722 3.787360 5.218646 4.752508 4.509207 20 H 5.390776 4.288420 5.827506 4.493335 4.014870 21 H 5.899801 4.139178 5.833558 5.595056 5.290145 22 H 5.929977 4.292800 5.117345 5.177190 5.091505 11 12 13 14 15 11 O 0.000000 12 C 1.455479 0.000000 13 H 2.076583 1.095419 0.000000 14 H 2.003262 1.094645 1.814442 0.000000 15 H 2.106190 1.094878 1.805212 1.817688 0.000000 16 C 3.689550 4.590780 4.285031 5.398480 5.086486 17 O 3.530763 4.170058 3.639171 4.906970 4.818762 18 O 4.824628 5.626993 5.277901 6.537953 5.943088 19 C 5.635643 6.142141 5.567971 7.090909 6.425591 20 H 5.369799 5.658067 5.043696 6.663920 5.812541 21 H 6.585817 7.144173 6.613564 8.114833 7.359585 22 H 5.845468 6.300798 5.610171 7.160148 6.734765 16 17 18 19 20 16 C 0.000000 17 O 1.205776 0.000000 18 O 1.376583 2.262988 0.000000 19 C 2.411004 2.691455 1.453788 0.000000 20 H 2.791223 2.897541 2.077815 1.095017 0.000000 21 H 3.249921 3.714853 2.003411 1.094766 1.814441 22 H 2.619375 2.500023 2.103032 1.095021 1.803961 21 22 21 H 0.000000 22 H 1.816818 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3278516 0.7335431 0.5799717 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.9070646131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000264 0.000157 -0.000153 Rot= 1.000000 -0.000041 0.000008 0.000021 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206801271515 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=9.96D-02 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=1.76D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.80D-04 Max=3.06D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.54D-05 Max=7.33D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.81D-05 Max=2.00D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.71D-06 Max=3.13D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.39D-07 Max=5.13D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=9.02D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.62D-09 Max=2.01D-08 NDo= 69 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 0.000040469 -0.000029299 0.000056688 2 6 -0.000003437 -0.000042940 0.000045747 3 6 0.000006633 -0.000016559 -0.000025179 4 6 0.000041781 -0.000009291 -0.000007298 5 1 0.000005522 -0.000003543 0.000007844 6 1 -0.000003984 -0.000004942 0.000005990 7 1 -0.000003453 -0.000002930 -0.000003380 8 1 0.000005212 0.000000197 -0.000003791 9 6 0.000003061 -0.000078424 0.000062134 10 8 0.000148072 -0.000060905 0.000278007 11 8 -0.000213382 0.000005928 -0.000112306 12 6 -0.000252598 0.000019176 -0.000075170 13 1 -0.000030229 -0.000000616 -0.000003737 14 1 -0.000021546 0.000005319 -0.000013636 15 1 -0.000017772 0.000003215 -0.000005924 16 6 0.000041718 0.000003933 -0.000042535 17 8 0.000071513 -0.000027158 -0.000087372 18 8 0.000070032 0.000098376 -0.000030743 19 6 0.000088662 0.000110027 -0.000036098 20 1 0.000010334 0.000008840 -0.000002407 21 1 0.000005163 0.000011375 -0.000003354 22 1 0.000008229 0.000010223 -0.000003478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278007 RMS 0.000068541 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt209 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 15 Maximum DWI gradient std dev = 0.022986395 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 12.39912 # OF POINTS ALONG THE PATH = 209 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.548863 1.750641 0.506935 2 6 0 -1.033050 0.912813 -0.661380 3 6 0 0.400527 1.427049 -0.234562 4 6 0 -0.333386 2.192313 0.866015 5 1 0 -2.553156 1.863052 0.842535 6 1 0 -1.340963 1.287751 -1.661981 7 1 0 0.874603 2.067622 -1.009451 8 1 0 0.075884 2.827320 1.615290 9 6 0 -1.254251 -0.575854 -0.620486 10 8 0 -0.815043 -1.401484 -1.385778 11 8 0 -2.093765 -0.898787 0.413940 12 6 0 -2.333669 -2.316782 0.637838 13 1 0 -1.447291 -2.741302 1.121622 14 1 0 -3.199994 -2.309977 1.306932 15 1 0 -2.545240 -2.824653 -0.308749 16 6 0 1.372711 0.384719 0.255034 17 8 0 1.313858 -0.350628 1.208812 18 8 0 2.454195 0.398951 -0.596519 19 6 0 3.494665 -0.586263 -0.350992 20 1 0 3.133358 -1.562577 -0.690624 21 1 0 4.323147 -0.220649 -0.966170 22 1 0 3.751497 -0.613086 0.713136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527409 0.000000 3 C 2.110605 1.581695 0.000000 4 C 1.342161 2.111774 1.528243 0.000000 5 H 1.064833 2.339965 3.174033 2.244180 0.000000 6 H 2.227485 1.112021 2.256040 2.867789 2.841300 7 H 2.876298 2.256963 1.111545 2.234313 3.901440 8 H 2.242206 3.174634 2.342671 1.064025 2.904963 9 C 2.602010 1.505567 2.626566 3.274206 3.126635 10 O 3.749233 2.434800 3.286869 4.268248 4.317825 11 O 2.706481 2.358670 3.471536 3.585834 2.832400 12 C 4.144513 3.716162 4.717328 4.938130 4.190595 13 H 4.534944 4.086961 4.756977 5.064255 4.743512 14 H 4.455879 4.353881 5.413440 5.355602 4.248322 15 H 4.753044 4.047187 5.173010 5.607345 4.827018 16 C 3.234933 2.628001 1.507083 2.559581 4.235925 17 O 3.619826 3.256053 2.465287 3.049175 4.470832 18 O 4.366823 3.525498 2.324983 3.622948 5.411841 19 C 5.624441 4.779516 3.693328 4.884215 6.633234 20 H 5.859586 4.846377 4.076054 5.342343 6.813365 21 H 6.366830 5.483291 4.317071 5.555410 7.409235 22 H 5.807197 5.206684 4.035998 4.957812 6.774707 6 7 8 9 10 6 H 0.000000 7 H 2.437772 0.000000 8 H 3.888218 2.846815 0.000000 9 C 2.136646 3.416325 4.283637 0.000000 10 O 2.754063 3.877012 5.261458 1.208404 0.000000 11 O 3.107589 4.431347 4.475990 1.370805 2.264248 12 C 4.389451 5.677109 5.763951 2.404028 2.690542 13 H 4.898267 5.749645 5.794249 2.785924 2.912371 14 H 5.021363 6.413373 6.100679 3.241611 3.709992 15 H 4.493705 6.010048 6.520508 2.611692 2.485756 16 C 3.443028 2.163145 3.081940 2.930898 3.266352 17 O 4.239554 3.310826 3.434699 3.161050 3.516875 18 O 4.040841 2.334541 4.055297 3.834499 3.814762 19 C 5.349198 3.787004 5.216021 4.756567 4.506545 20 H 5.393278 4.287420 5.825511 4.497738 4.012363 21 H 5.902674 4.138902 5.830377 5.599377 5.288802 22 H 5.931906 4.293020 5.114724 5.180486 5.087268 11 12 13 14 15 11 O 0.000000 12 C 1.455470 0.000000 13 H 2.076921 1.095414 0.000000 14 H 2.003157 1.094647 1.814483 0.000000 15 H 2.105961 1.094862 1.805105 1.817696 0.000000 16 C 3.699878 4.602380 4.298302 5.410870 5.095907 17 O 3.541778 4.182849 3.653337 4.921742 4.828709 18 O 4.836226 5.641142 5.294789 6.552196 5.955568 19 C 5.649189 6.159704 5.588892 7.109034 6.441477 20 H 5.383631 5.676444 5.065173 6.682827 5.829677 21 H 6.598585 7.160992 6.634043 8.132032 7.374807 22 H 5.859883 6.319612 5.632367 7.180199 6.751606 16 17 18 19 20 16 C 0.000000 17 O 1.205775 0.000000 18 O 1.376572 2.263064 0.000000 19 C 2.410967 2.691548 1.453791 0.000000 20 H 2.790360 2.896076 2.077910 1.095026 0.000000 21 H 3.250058 3.715274 2.003379 1.094760 1.814468 22 H 2.619942 2.501332 2.102952 1.095012 1.803932 21 22 21 H 0.000000 22 H 1.816827 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3318687 0.7316540 0.5785369 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.8352205168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Further work\IRC-correct.chk" B after Tr= -0.000261 0.000161 -0.000153 Rot= 1.000000 -0.000040 0.000009 0.000021 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206828065669 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=9.85D-02 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=1.76D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.79D-04 Max=3.05D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.52D-05 Max=7.46D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.81D-05 Max=1.98D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.70D-06 Max=3.08D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.38D-07 Max=5.11D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=9.10D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.61D-09 Max=2.02D-08 NDo= 69 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 0.000039327 -0.000028007 0.000054137 2 6 -0.000003260 -0.000041586 0.000043937 3 6 0.000006370 -0.000016720 -0.000024251 4 6 0.000040246 -0.000009387 -0.000007355 5 1 0.000005382 -0.000003351 0.000007475 6 1 -0.000003779 -0.000004765 0.000005802 7 1 -0.000003346 -0.000002940 -0.000003197 8 1 0.000005005 0.000000110 -0.000003713 9 6 0.000001749 -0.000076395 0.000059754 10 8 0.000136097 -0.000057635 0.000268158 11 8 -0.000202367 0.000005854 -0.000109187 12 6 -0.000241425 0.000018884 -0.000072707 13 1 -0.000029484 -0.000000242 -0.000003613 14 1 -0.000020308 0.000005197 -0.000013736 15 1 -0.000016633 0.000003079 -0.000005508 16 6 0.000040325 0.000003168 -0.000040768 17 8 0.000069628 -0.000026479 -0.000083943 18 8 0.000067345 0.000094418 -0.000029023 19 6 0.000086088 0.000107063 -0.000033708 20 1 0.000010139 0.000008659 -0.000002179 21 1 0.000004957 0.000011066 -0.000003104 22 1 0.000007944 0.000010011 -0.000003273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268158 RMS 0.000065641 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt210 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 19 Maximum DWI gradient std dev = 0.023837552 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 12.57632 # OF POINTS ALONG THE PATH = 210 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001480 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.150585 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05624 -12.57632 2 -0.05622 -12.39912 3 -0.05619 -12.22193 4 -0.05616 -12.04474 5 -0.05613 -11.86754 6 -0.05610 -11.69035 7 -0.05607 -11.51316 8 -0.05603 -11.33597 9 -0.05600 -11.15878 10 -0.05596 -10.98158 11 -0.05592 -10.80440 12 -0.05589 -10.62721 13 -0.05585 -10.45002 14 -0.05581 -10.27284 15 -0.05576 -10.09566 16 -0.05572 -9.91848 17 -0.05568 -9.74131 18 -0.05563 -9.56414 19 -0.05558 -9.38698 20 -0.05553 -9.20983 21 -0.05548 -9.03268 22 -0.05542 -8.85554 23 -0.05536 -8.67841 24 -0.05530 -8.50129 25 -0.05523 -8.32417 26 -0.05516 -8.14707 27 -0.05508 -7.96996 28 -0.05500 -7.79286 29 -0.05490 -7.61576 30 -0.05480 -7.43865 31 -0.05469 -7.26154 32 -0.05457 -7.08444 33 -0.05443 -6.90734 34 -0.05428 -6.73025 35 -0.05412 -6.55319 36 -0.05393 -6.37615 37 -0.05372 -6.19913 38 -0.05348 -6.02212 39 -0.05321 -5.84510 40 -0.05290 -5.66806 41 -0.05254 -5.49098 42 -0.05212 -5.31388 43 -0.05165 -5.13676 44 -0.05111 -4.95962 45 -0.05051 -4.78247 46 -0.04983 -4.60531 47 -0.04907 -4.42815 48 -0.04824 -4.25098 49 -0.04732 -4.07383 50 -0.04631 -3.89669 51 -0.04521 -3.71958 52 -0.04399 -3.54253 53 -0.04264 -3.36553 54 -0.04113 -3.18858 55 -0.03942 -3.01162 56 -0.03747 -2.83462 57 -0.03526 -2.65755 58 -0.03280 -2.48044 59 -0.03012 -2.30330 60 -0.02725 -2.12614 61 -0.02424 -1.94897 62 -0.02114 -1.77180 63 -0.01802 -1.59462 64 -0.01494 -1.41744 65 -0.01195 -1.24026 66 -0.00915 -1.06308 67 -0.00658 -0.88591 68 -0.00434 -0.70873 69 -0.00250 -0.53155 70 -0.00113 -0.35438 71 -0.00028 -0.17722 72 0.00000 0.00000 73 -0.00028 0.17722 74 -0.00110 0.35439 75 -0.00239 0.53156 76 -0.00408 0.70874 77 -0.00608 0.88591 78 -0.00830 1.06309 79 -0.01067 1.24026 80 -0.01312 1.41744 81 -0.01560 1.59461 82 -0.01808 1.77178 83 -0.02051 1.94895 84 -0.02287 2.12612 85 -0.02516 2.30329 86 -0.02736 2.48047 87 -0.02947 2.65764 88 -0.03147 2.83481 89 -0.03338 3.01199 90 -0.03518 3.18916 91 -0.03689 3.36633 92 -0.03849 3.54350 93 -0.04001 3.72067 94 -0.04143 3.89784 95 -0.04277 4.07501 96 -0.04403 4.25217 97 -0.04522 4.42934 98 -0.04633 4.60651 99 -0.04738 4.78367 100 -0.04837 4.96084 101 -0.04931 5.13801 102 -0.05019 5.31518 103 -0.05103 5.49235 104 -0.05182 5.66952 105 -0.05256 5.84670 106 -0.05327 6.02387 107 -0.05395 6.20104 108 -0.05459 6.37821 109 -0.05520 6.55539 110 -0.05578 6.73256 111 -0.05633 6.90973 112 -0.05686 7.08691 113 -0.05736 7.26408 114 -0.05784 7.44126 115 -0.05830 7.61843 116 -0.05874 7.79561 117 -0.05917 7.97278 118 -0.05957 8.14996 119 -0.05996 8.32714 120 -0.06034 8.50432 121 -0.06070 8.68150 122 -0.06105 8.85867 123 -0.06138 9.03585 124 -0.06171 9.21303 125 -0.06202 9.39021 126 -0.06232 9.56739 127 -0.06261 9.74457 128 -0.06290 9.92175 129 -0.06317 10.09893 130 -0.06344 10.27611 131 -0.06370 10.45329 132 -0.06395 10.63047 133 -0.06419 10.80765 134 -0.06443 10.98483 135 -0.06466 11.16202 136 -0.06489 11.33920 137 -0.06511 11.51638 138 -0.06533 11.69357 139 -0.06554 11.87075 140 -0.06575 12.04794 141 -0.06596 12.22512 142 -0.06616 12.40231 143 -0.06636 12.57950 144 -0.06655 12.75668 145 -0.06674 12.93387 146 -0.06693 13.11106 147 -0.06711 13.28825 148 -0.06729 13.46544 149 -0.06747 13.64263 150 -0.06764 13.81982 151 -0.06781 13.99701 152 -0.06798 14.17420 153 -0.06815 14.35139 154 -0.06831 14.52858 155 -0.06847 14.70577 156 -0.06863 14.88297 157 -0.06878 15.06016 158 -0.06893 15.23735 159 -0.06908 15.41454 160 -0.06923 15.59173 161 -0.06937 15.76892 162 -0.06951 15.94611 163 -0.06965 16.12331 164 -0.06979 16.30050 165 -0.06992 16.47769 166 -0.07005 16.65488 167 -0.07018 16.83207 168 -0.07030 17.00927 169 -0.07042 17.18646 170 -0.07054 17.36365 171 -0.07066 17.54084 172 -0.07077 17.71803 173 -0.07088 17.89522 174 -0.07099 18.07242 175 -0.07110 18.24961 176 -0.07120 18.42680 177 -0.07130 18.60399 178 -0.07140 18.78118 179 -0.07150 18.95837 180 -0.07159 19.13557 181 -0.07168 19.31276 182 -0.07177 19.48995 183 -0.07185 19.66714 184 -0.07194 19.84433 185 -0.07202 20.02152 186 -0.07210 20.19871 187 -0.07217 20.37591 188 -0.07225 20.55310 189 -0.07232 20.73029 190 -0.07239 20.90748 191 -0.07246 21.08467 192 -0.07252 21.26186 193 -0.07258 21.43905 194 -0.07264 21.61625 195 -0.07270 21.79344 196 -0.07276 21.97063 197 -0.07281 22.14782 198 -0.07286 22.32501 199 -0.07291 22.50220 200 -0.07296 22.67939 201 -0.07301 22.85658 202 -0.07305 23.03377 203 -0.07309 23.21096 204 -0.07313 23.38816 205 -0.07317 23.56535 206 -0.07320 23.74254 207 -0.07324 23.91973 208 -0.07327 24.09692 209 -0.07330 24.27411 210 -0.07333 24.45129 211 -0.07335 24.62848 -------------------------------------------------------------------------- Total number of points: 210 Total number of gradient calculations: 211 Total number of Hessian calculations: 211 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.548863 1.750641 0.506935 2 6 0 -1.033050 0.912813 -0.661380 3 6 0 0.400527 1.427049 -0.234562 4 6 0 -0.333386 2.192313 0.866015 5 1 0 -2.553156 1.863052 0.842535 6 1 0 -1.340963 1.287751 -1.661981 7 1 0 0.874603 2.067622 -1.009451 8 1 0 0.075884 2.827320 1.615290 9 6 0 -1.254251 -0.575854 -0.620486 10 8 0 -0.815043 -1.401484 -1.385778 11 8 0 -2.093765 -0.898787 0.413940 12 6 0 -2.333669 -2.316782 0.637838 13 1 0 -1.447291 -2.741302 1.121622 14 1 0 -3.199994 -2.309977 1.306932 15 1 0 -2.545240 -2.824653 -0.308749 16 6 0 1.372711 0.384719 0.255034 17 8 0 1.313858 -0.350628 1.208812 18 8 0 2.454195 0.398951 -0.596519 19 6 0 3.494665 -0.586263 -0.350992 20 1 0 3.133358 -1.562577 -0.690624 21 1 0 4.323147 -0.220649 -0.966170 22 1 0 3.751497 -0.613086 0.713136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527409 0.000000 3 C 2.110605 1.581695 0.000000 4 C 1.342161 2.111774 1.528243 0.000000 5 H 1.064833 2.339965 3.174033 2.244180 0.000000 6 H 2.227485 1.112021 2.256040 2.867789 2.841300 7 H 2.876298 2.256963 1.111545 2.234313 3.901440 8 H 2.242206 3.174634 2.342671 1.064025 2.904963 9 C 2.602010 1.505567 2.626566 3.274206 3.126635 10 O 3.749233 2.434800 3.286869 4.268248 4.317825 11 O 2.706481 2.358670 3.471536 3.585834 2.832400 12 C 4.144513 3.716162 4.717328 4.938130 4.190595 13 H 4.534944 4.086961 4.756977 5.064255 4.743512 14 H 4.455879 4.353881 5.413440 5.355602 4.248322 15 H 4.753044 4.047187 5.173010 5.607345 4.827018 16 C 3.234933 2.628001 1.507083 2.559581 4.235925 17 O 3.619826 3.256053 2.465287 3.049175 4.470832 18 O 4.366823 3.525498 2.324983 3.622948 5.411841 19 C 5.624441 4.779516 3.693328 4.884215 6.633234 20 H 5.859586 4.846377 4.076054 5.342343 6.813365 21 H 6.366830 5.483291 4.317071 5.555410 7.409235 22 H 5.807197 5.206684 4.035998 4.957812 6.774707 6 7 8 9 10 6 H 0.000000 7 H 2.437772 0.000000 8 H 3.888218 2.846815 0.000000 9 C 2.136646 3.416325 4.283637 0.000000 10 O 2.754063 3.877012 5.261458 1.208404 0.000000 11 O 3.107589 4.431347 4.475990 1.370805 2.264248 12 C 4.389451 5.677109 5.763951 2.404028 2.690542 13 H 4.898267 5.749645 5.794249 2.785924 2.912371 14 H 5.021363 6.413373 6.100679 3.241611 3.709992 15 H 4.493705 6.010048 6.520508 2.611692 2.485756 16 C 3.443028 2.163145 3.081940 2.930898 3.266352 17 O 4.239554 3.310826 3.434699 3.161050 3.516875 18 O 4.040841 2.334541 4.055297 3.834499 3.814762 19 C 5.349198 3.787004 5.216021 4.756567 4.506545 20 H 5.393278 4.287420 5.825511 4.497738 4.012363 21 H 5.902674 4.138902 5.830377 5.599377 5.288802 22 H 5.931906 4.293020 5.114724 5.180486 5.087268 11 12 13 14 15 11 O 0.000000 12 C 1.455470 0.000000 13 H 2.076921 1.095414 0.000000 14 H 2.003157 1.094647 1.814483 0.000000 15 H 2.105961 1.094862 1.805105 1.817696 0.000000 16 C 3.699878 4.602380 4.298302 5.410870 5.095907 17 O 3.541778 4.182849 3.653337 4.921742 4.828709 18 O 4.836226 5.641142 5.294789 6.552196 5.955568 19 C 5.649189 6.159704 5.588892 7.109034 6.441477 20 H 5.383631 5.676444 5.065173 6.682827 5.829677 21 H 6.598585 7.160992 6.634043 8.132032 7.374807 22 H 5.859883 6.319612 5.632367 7.180199 6.751606 16 17 18 19 20 16 C 0.000000 17 O 1.205775 0.000000 18 O 1.376572 2.263064 0.000000 19 C 2.410967 2.691548 1.453791 0.000000 20 H 2.790360 2.896076 2.077910 1.095026 0.000000 21 H 3.250058 3.715274 2.003379 1.094760 1.814468 22 H 2.619942 2.501332 2.102952 1.095012 1.803932 21 22 21 H 0.000000 22 H 1.816827 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3318687 0.7316540 0.5785369 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18987 -1.18242 -1.14849 -1.12493 -1.12394 Alpha occ. eigenvalues -- -0.98292 -0.96778 -0.88969 -0.87932 -0.77860 Alpha occ. eigenvalues -- -0.76900 -0.69544 -0.66995 -0.65098 -0.63183 Alpha occ. eigenvalues -- -0.61757 -0.61141 -0.59636 -0.58290 -0.54711 Alpha occ. eigenvalues -- -0.54344 -0.52640 -0.52054 -0.51127 -0.48549 Alpha occ. eigenvalues -- -0.47914 -0.47413 -0.45664 -0.42034 -0.41845 Alpha occ. eigenvalues -- -0.41670 -0.40492 -0.38702 Alpha virt. eigenvalues -- 0.00989 0.01179 0.02195 0.04090 0.04545 Alpha virt. eigenvalues -- 0.08463 0.09239 0.10287 0.11082 0.12234 Alpha virt. eigenvalues -- 0.12771 0.13495 0.15932 0.16844 0.17928 Alpha virt. eigenvalues -- 0.18532 0.19035 0.19258 0.19369 0.19420 Alpha virt. eigenvalues -- 0.19464 0.20825 0.20877 0.20917 0.21046 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.104085 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.215608 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.208423 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.144555 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.829282 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.814888 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.811447 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.829650 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.384576 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.505725 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.411140 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.179825 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846194 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843373 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.847454 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.385016 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.490233 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.430333 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 19 C 4.178022 0.000000 0.000000 0.000000 20 H 0.000000 0.848764 0.000000 0.000000 21 H 0.000000 0.000000 0.843442 0.000000 22 H 0.000000 0.000000 0.000000 0.847966 Mulliken charges: 1 1 C -0.104085 2 C -0.215608 3 C -0.208423 4 C -0.144555 5 H 0.170718 6 H 0.185112 7 H 0.188553 8 H 0.170350 9 C 0.615424 10 O -0.505725 11 O -0.411140 12 C -0.179825 13 H 0.153806 14 H 0.156627 15 H 0.152546 16 C 0.614984 17 O -0.490233 18 O -0.430333 19 C -0.178022 20 H 0.151236 21 H 0.156558 22 H 0.152034 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.066633 2 C -0.030496 3 C -0.019869 4 C 0.025795 9 C 0.615424 10 O -0.505725 11 O -0.411140 12 C 0.283153 16 C 0.614984 17 O -0.490233 18 O -0.430333 19 C 0.281806 APT charges: 1 1 C -0.104085 2 C -0.215608 3 C -0.208423 4 C -0.144555 5 H 0.170718 6 H 0.185112 7 H 0.188553 8 H 0.170350 9 C 0.615424 10 O -0.505725 11 O -0.411140 12 C -0.179825 13 H 0.153806 14 H 0.156627 15 H 0.152546 16 C 0.614984 17 O -0.490233 18 O -0.430333 19 C -0.178022 20 H 0.151236 21 H 0.156558 22 H 0.152034 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.066633 2 C -0.030496 3 C -0.019869 4 C 0.025795 9 C 0.615424 10 O -0.505725 11 O -0.411140 12 C 0.283153 16 C 0.614984 17 O -0.490233 18 O -0.430333 19 C 0.281806 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4049 Y= 1.4306 Z= 0.0277 Tot= 1.4871 N-N= 4.288352205168D+02 E-N=-7.730167011458D+02 KE=-3.969740439436D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 61.274 1.180 50.703 -13.443 -0.449 56.644 This type of calculation cannot be archived. GARLIC THEN HAVE POWER TO SAVE FROM DEATH BEAR WITH IT THOUGH IT MAKETH UNSAVORY BREATH, AND SCORN NOT GARLIC LIKE SOME THAT THINK IT ONLY MAKETH MEN WINK AND DRINK AND STINK. -- SIR JOHN HARRINGTON, "THE ENGLISHMAN'S DOCTOR", 1609 Job cpu time: 0 days 0 hours 10 minutes 36.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 18:42:15 2018.