Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9296. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exoo_IRC_1 00.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=100,calcall) am1 geom=connectivity integral=g rid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,22=1,26=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,22=1,26=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.42491 -1.1399 -0.23847 C -0.29197 -0.705 -1.09988 C -0.29216 0.70512 -1.09991 C -1.42517 1.13974 -0.23846 O -2.07716 -0.00016 0.27399 H 0.06628 -1.34684 -1.90824 H 0.06585 1.34706 -1.90828 O -1.88615 2.21864 0.09795 O -1.88558 -2.21892 0.09799 C 0.9659 -0.76103 1.43892 C 1.37057 -1.35541 0.13417 C 2.30659 -0.69825 -0.66353 C 2.30663 0.69851 -0.66338 C 1.37065 1.3556 0.13439 C 0.96556 0.76105 1.43891 H 1.2117 -2.44123 0.03067 H -0.04471 -1.1462 1.74507 H 1.69317 -1.13037 2.21539 H 2.91501 1.25484 -1.39088 H 1.21194 2.44146 0.03105 H 1.69217 1.13077 2.21583 H -0.0454 1.14573 1.74451 H 2.91494 -1.25448 -1.39112 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.424907 -1.139896 -0.238467 2 6 0 -0.291968 -0.704997 -1.099880 3 6 0 -0.292163 0.705124 -1.099911 4 6 0 -1.425165 1.139744 -0.238461 5 8 0 -2.077161 -0.000158 0.273993 6 1 0 0.066276 -1.346838 -1.908239 7 1 0 0.065853 1.347064 -1.908279 8 8 0 -1.886152 2.218644 0.097953 9 8 0 -1.885583 -2.218916 0.097986 10 6 0 0.965898 -0.761029 1.438917 11 6 0 1.370574 -1.355406 0.134168 12 6 0 2.306589 -0.698247 -0.663532 13 6 0 2.306631 0.698510 -0.663378 14 6 0 1.370652 1.355599 0.134389 15 6 0 0.965563 0.761048 1.438913 16 1 0 1.211695 -2.441229 0.030674 17 1 0 -0.044706 -1.146203 1.745071 18 1 0 1.693173 -1.130369 2.215394 19 1 0 2.915006 1.254843 -1.390875 20 1 0 1.211943 2.441457 0.031049 21 1 0 1.692169 1.130774 2.215830 22 1 0 -0.045404 1.145730 1.744510 23 1 0 2.914936 -1.254482 -1.391123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488194 0.000000 3 C 2.330084 1.410121 0.000000 4 C 2.279640 2.330075 1.488182 0.000000 5 O 1.409629 2.360347 2.360350 1.409640 0.000000 6 H 2.248242 1.092585 2.234373 3.345989 3.342156 7 H 3.345984 2.234390 1.092576 2.248201 3.342129 8 O 3.406716 3.538913 2.503282 1.220536 2.233955 9 O 1.220536 2.503286 3.538920 3.406725 2.233958 10 C 2.945014 2.833877 3.190293 3.484784 3.346069 11 C 2.828430 2.170242 2.921203 3.765738 3.707172 12 C 3.781507 2.634947 2.985530 4.181493 4.536909 13 C 4.181466 2.985479 2.635211 3.781738 4.537007 14 C 3.765855 2.921264 2.170615 2.828817 3.707422 15 C 3.484471 3.190007 2.833837 2.944924 3.345840 16 H 2.952554 2.560011 3.665972 4.455203 4.103000 17 H 2.416489 2.889558 3.403317 3.326503 2.758326 18 H 3.967864 3.887514 4.278065 4.571526 4.388831 19 H 5.088975 3.769660 3.266923 4.492036 5.410041 20 H 4.455525 3.666186 2.560519 2.953207 4.103500 21 H 4.571179 4.277942 3.887530 3.967543 4.388347 22 H 3.325554 3.402431 2.888902 2.415771 2.757447 23 H 4.491768 3.266648 3.769661 5.088951 5.409896 6 7 8 9 10 6 H 0.000000 7 H 2.693902 0.000000 8 O 4.533149 2.931713 0.000000 9 O 2.931759 4.533146 4.437560 0.000000 10 C 3.515102 4.056829 4.337145 3.471955 0.000000 11 C 2.423364 3.630046 4.835433 3.368904 1.489771 12 C 2.643666 3.279267 5.164028 4.524008 2.494331 13 C 3.279073 2.644142 4.524363 5.163885 2.889198 14 C 3.629999 2.423854 3.369413 4.835447 2.519074 15 C 4.056517 3.515194 3.472037 4.336739 1.522077 16 H 2.503809 4.407228 5.596034 3.105976 2.206045 17 H 3.660498 4.424429 4.174460 2.693034 1.124015 18 H 4.438243 5.078437 5.339570 4.298354 1.126169 19 H 3.892515 2.897220 5.118265 6.109776 3.983778 20 H 4.407331 2.504438 3.106817 5.596269 3.506928 21 H 5.078389 4.438464 4.298051 5.339101 2.170249 22 H 4.423567 3.660025 2.692703 4.173505 2.179874 23 H 2.896688 3.892655 6.109861 5.117867 3.471509 11 12 13 14 15 11 C 0.000000 12 C 1.394384 0.000000 13 C 2.393920 1.396757 0.000000 14 C 2.711005 2.393938 1.394365 0.000000 15 C 2.519081 2.889320 2.494394 1.489755 0.000000 16 H 1.102255 2.172257 3.396845 3.801569 3.506893 17 H 2.154482 3.395677 3.838278 3.294928 2.179904 18 H 2.118068 2.975101 3.465322 3.258011 2.170207 19 H 3.394765 2.171119 1.099490 2.172927 3.471579 20 H 3.801574 3.396827 2.172196 1.102250 2.206028 21 H 3.258501 3.466058 2.975610 2.118093 1.126168 22 H 3.294522 3.838071 3.395585 2.154472 1.124021 23 H 2.172959 1.099487 2.171135 3.394779 3.983908 16 17 18 19 20 16 H 0.000000 17 H 2.488934 0.000000 18 H 2.592909 1.800466 0.000000 19 H 4.310802 4.935491 4.493027 0.000000 20 H 4.882686 4.169933 4.214367 2.516018 0.000000 21 H 4.214851 2.902236 2.261143 3.810386 2.592639 22 H 4.169389 2.291933 2.902586 4.313534 2.489132 23 H 2.516129 4.313574 3.809865 2.509325 4.310768 21 22 23 21 H 0.000000 22 H 1.800424 0.000000 23 H 4.493853 4.935263 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2200676 0.8808960 0.6754403 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5624849947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198318411E-01 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.99D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.43D-04 Max=6.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.27D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.39D-06 Max=9.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.68D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.05D-07 Max=5.32D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=7.63D-08 Max=1.12D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.73D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=2.49D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55556 -1.45666 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66425 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58328 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.677298 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.205134 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.205244 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.677297 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.264540 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829385 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 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 0.829373 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.263260 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.263262 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.151517 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.080741 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148938 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 4.148984 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.080682 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.151523 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861883 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.892493 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897107 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.859927 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.861890 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.897095 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.892503 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859924 Mulliken charges: 1 1 C 0.322702 2 C -0.205134 3 C -0.205244 4 C 0.322703 5 O -0.264540 6 H 0.170615 7 H 0.170627 8 O -0.263260 9 O -0.263262 10 C -0.151517 11 C -0.080741 12 C -0.148938 13 C -0.148984 14 C -0.080682 15 C -0.151523 16 H 0.138117 17 H 0.107507 18 H 0.102893 19 H 0.140073 20 H 0.138110 21 H 0.102905 22 H 0.107497 23 H 0.140076 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322702 2 C -0.034519 3 C -0.034617 4 C 0.322703 5 O -0.264540 8 O -0.263260 9 O -0.263262 10 C 0.058883 11 C 0.057376 12 C -0.008861 13 C -0.008911 14 C 0.057428 15 C 0.058879 APT charges: 1 1 C 0.322702 2 C -0.205134 3 C -0.205244 4 C 0.322703 5 O -0.264540 6 H 0.170615 7 H 0.170627 8 O -0.263260 9 O -0.263262 10 C -0.151517 11 C -0.080741 12 C -0.148938 13 C -0.148984 14 C -0.080682 15 C -0.151523 16 H 0.138117 17 H 0.107507 18 H 0.102893 19 H 0.140073 20 H 0.138110 21 H 0.102905 22 H 0.107497 23 H 0.140076 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.322702 2 C -0.034519 3 C -0.034617 4 C 0.322703 5 O -0.264540 8 O -0.263260 9 O -0.263262 10 C 0.058883 11 C 0.057376 12 C -0.008861 13 C -0.008911 14 C 0.057428 15 C 0.058879 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2717 Y= 0.0003 Z= -1.7789 Tot= 5.5637 N-N= 4.705624849947D+02 E-N=-8.432764660133D+02 KE=-4.715051161986D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.610 -0.010 117.867 -8.108 0.002 51.678 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003319 0.000001225 0.000009378 2 6 -0.000010151 0.000012436 -0.000013496 3 6 0.000002061 -0.000014408 0.000006154 4 6 -0.000005741 0.000001783 -0.000006257 5 8 -0.000001832 -0.000000504 -0.000000896 6 1 -0.000003688 0.000001035 0.000000786 7 1 0.000014095 0.000000803 0.000010888 8 8 0.000000868 -0.000000822 0.000000643 9 8 -0.000001424 0.000000240 -0.000002990 10 6 0.000008183 -0.000001281 -0.000001394 11 6 0.000009445 -0.000001694 0.000004718 12 6 -0.000005291 -0.000011529 0.000003791 13 6 -0.000010575 0.000011452 -0.000006509 14 6 -0.000001940 0.000001578 -0.000008330 15 6 0.000001074 0.000000901 0.000003275 16 1 0.000004247 0.000002764 -0.000001456 17 1 -0.000001324 0.000003787 -0.000002001 18 1 -0.000003174 -0.000003795 0.000001390 19 1 0.000003920 0.000000602 0.000004055 20 1 -0.000007154 -0.000003125 -0.000005835 21 1 0.000001492 -0.000002267 -0.000000640 22 1 0.000002324 0.000001145 0.000002989 23 1 0.000001268 -0.000000326 0.000001738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014408 RMS 0.000005620 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 0.2654 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 -1.359044 -1.139879 -0.231190 2 6 0 -0.213985 -0.711609 -1.079936 3 6 0 -0.214185 0.711742 -1.079972 4 6 0 -1.359300 1.139735 -0.231185 5 8 0 -2.011623 -0.000154 0.280368 6 1 0 0.116290 -1.340692 -1.911636 7 1 0 0.115869 1.340918 -1.911675 8 8 0 -1.821551 2.218437 0.105624 9 8 0 -1.820982 -2.218702 0.105657 10 6 0 1.031052 -0.761093 1.446863 11 6 0 1.418708 -1.351471 0.133672 12 6 0 2.374302 -0.693337 -0.658238 13 6 0 2.374343 0.693609 -0.658085 14 6 0 1.418794 1.351677 0.133897 15 6 0 1.030718 0.761120 1.446862 16 1 0 1.274730 -2.440238 0.035806 17 1 0 0.021108 -1.145549 1.757009 18 1 0 1.761577 -1.131738 2.218916 19 1 0 2.989504 1.257638 -1.373848 20 1 0 1.274968 2.440471 0.036176 21 1 0 1.760574 1.132150 2.219360 22 1 0 0.020407 1.145083 1.756451 23 1 0 2.989440 -1.257271 -1.374091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488269 0.000000 3 C 2.336586 1.423352 0.000000 4 C 2.279613 2.336578 1.488255 0.000000 5 O 1.409441 2.363917 2.363918 1.409453 0.000000 6 H 2.245180 1.093870 2.239055 3.339730 3.336157 7 H 3.339723 2.239076 1.093859 2.245138 3.336128 8 O 3.406706 3.546124 2.501878 1.220949 2.233565 9 O 1.220948 2.501880 3.546127 3.406715 2.233568 10 C 2.944809 2.817318 3.178798 3.484648 3.346284 11 C 2.809591 2.132593 2.897607 3.749207 3.689818 12 C 3.784130 2.622478 2.975294 4.181185 4.538483 13 C 4.181159 2.975237 2.622746 3.784357 4.538579 14 C 3.749336 2.897673 2.132983 2.809984 3.690077 15 C 3.484338 3.178510 2.817288 2.944720 3.346055 16 H 2.949404 2.539549 3.660165 4.452594 4.100480 17 H 2.420286 2.879553 3.399022 3.328807 2.761230 18 H 3.967538 3.868046 4.264354 4.571920 4.390386 19 H 5.095451 3.771824 3.263126 4.497963 5.415695 20 H 4.452910 3.660368 2.540052 2.950045 4.100971 21 H 4.571578 4.264233 3.868075 3.967221 4.389906 22 H 3.327860 3.398137 2.878908 2.419569 2.760351 23 H 4.497701 3.262852 3.771834 5.095430 5.415553 6 7 8 9 10 6 H 0.000000 7 H 2.681610 0.000000 8 O 4.526806 2.931404 0.000000 9 O 2.931450 4.526800 4.437140 0.000000 10 C 3.528773 4.066423 4.337496 3.472400 0.000000 11 C 2.424808 3.623506 4.821235 3.353874 1.491071 12 C 2.662460 3.287829 5.164019 4.528872 2.498071 13 C 3.287639 2.662932 4.529225 5.163875 2.889877 14 C 3.623475 2.425304 3.354386 4.821261 2.517542 15 C 4.066116 3.528865 3.472481 4.337091 1.522213 16 H 2.518633 4.408263 5.594201 3.104415 2.206805 17 H 3.675064 4.432916 4.175987 2.696649 1.124271 18 H 4.451077 5.087649 5.341206 4.299080 1.125660 19 H 3.910996 2.924718 5.124277 6.116752 3.983368 20 H 4.408367 2.519256 3.105245 5.594429 3.507071 21 H 5.087607 4.451302 4.298781 5.340739 2.171018 22 H 4.432057 3.674591 2.696317 4.175031 2.179623 23 H 2.924193 3.911138 6.116840 5.123882 3.469763 11 12 13 14 15 11 C 0.000000 12 C 1.404785 0.000000 13 C 2.392168 1.386945 0.000000 14 C 2.703148 2.392186 1.404764 0.000000 15 C 2.517547 2.890001 2.498137 1.491052 0.000000 16 H 1.102597 2.177710 3.392879 3.795918 3.507037 17 H 2.151955 3.402269 3.840949 3.290008 2.179653 18 H 2.124637 2.974162 3.461864 3.260698 2.170975 19 H 3.398156 2.167227 1.099486 2.179281 3.469838 20 H 3.795918 3.392860 2.177648 1.102592 2.206788 21 H 3.261186 3.462605 2.974680 2.124655 1.125658 22 H 3.289596 3.840746 3.402180 2.151941 1.124278 23 H 2.179317 1.099483 2.167243 3.398171 3.983500 16 17 18 19 20 16 H 0.000000 17 H 2.492052 0.000000 18 H 2.591363 1.800773 0.000000 19 H 4.312987 4.938517 4.486075 0.000000 20 H 4.880709 4.170488 4.214477 2.515332 0.000000 21 H 4.214962 2.903002 2.263888 3.799626 2.591102 22 H 4.169948 2.290632 2.903353 4.315898 2.492248 23 H 2.515443 4.315931 3.799092 2.514909 4.312953 21 22 23 21 H 0.000000 22 H 1.800731 0.000000 23 H 4.486907 4.938295 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2225079 0.8831754 0.6764797 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7829853173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exoo_IRC_100.chk" B after Tr= 0.122624 0.000008 0.014510 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.513491598576E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.47D-04 Max=7.31D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.29D-04 Max=1.78D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.86D-05 Max=4.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.64D-06 Max=1.11D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.80D-06 Max=1.83D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.92D-07 Max=4.39D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 52 RMS=8.12D-08 Max=1.17D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.40D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=2.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000336902 -0.000052500 -0.000174936 2 6 0.008061264 -0.004796839 0.006970923 3 6 0.008069848 0.004793578 0.006987430 4 6 0.000328676 0.000055255 -0.000190744 5 8 0.000478975 -0.000000455 -0.001039993 6 1 -0.000845282 0.000568315 -0.000240799 7 1 -0.000827397 -0.000566843 -0.000230819 8 8 -0.000203346 -0.000237552 -0.000069700 9 8 -0.000206387 0.000236405 -0.000073163 10 6 0.000228623 -0.000068821 0.000152317 11 6 -0.010342170 0.002189951 -0.004922247 12 6 0.001886866 0.002700275 -0.001654052 13 6 0.001881099 -0.002700166 -0.001664995 14 6 -0.010348893 -0.002187368 -0.004932588 15 6 0.000221590 0.000068218 0.000158622 16 1 -0.000006766 0.000093575 -0.000075743 17 1 0.000055739 0.000043113 0.000181801 18 1 0.000140108 -0.000061721 -0.000204576 19 1 0.000453791 0.000106119 0.000562481 20 1 -0.000018654 -0.000093934 -0.000080400 21 1 0.000144809 0.000055594 -0.000206202 22 1 0.000059259 -0.000038258 0.000186932 23 1 0.000451347 -0.000105942 0.000560452 ------------------------------------------------------------------- Cartesian Forces: Max 0.010348893 RMS 0.002895097 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 = 0.000007347 at pt 46 Maximum DWI gradient std dev = 0.025295356 at pt 37 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 = 0.26539 NET REACTION COORDINATE UP TO THIS POINT = 0.26539 # 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 -1.358434 -1.139857 -0.231600 2 6 0 -0.200932 -0.718795 -1.067964 3 6 0 -0.201110 0.718922 -1.067971 4 6 0 -1.358698 1.139716 -0.231615 5 8 0 -2.011053 -0.000153 0.279111 6 1 0 0.101804 -1.333716 -1.921553 7 1 0 0.101608 1.333961 -1.921459 8 8 0 -1.821858 2.218231 0.105579 9 8 0 -1.821293 -2.218496 0.105610 10 6 0 1.031409 -0.761170 1.447083 11 6 0 1.401834 -1.347743 0.125490 12 6 0 2.377266 -0.688708 -0.660812 13 6 0 2.377297 0.688986 -0.660670 14 6 0 1.401897 1.347947 0.125701 15 6 0 1.031085 0.761197 1.447091 16 1 0 1.274474 -2.439519 0.034348 17 1 0 0.021930 -1.144718 1.760680 18 1 0 1.764571 -1.133133 2.215105 19 1 0 2.999461 1.260630 -1.363857 20 1 0 1.274546 2.439725 0.034646 21 1 0 1.763674 1.133469 2.215511 22 1 0 0.021293 1.144316 1.760219 23 1 0 2.999375 -1.260256 -1.364121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488828 0.000000 3 C 2.343923 1.437717 0.000000 4 C 2.279573 2.343921 1.488814 0.000000 5 O 1.409136 2.368036 2.368035 1.409151 0.000000 6 H 2.241834 1.094711 2.243587 3.332690 3.329486 7 H 3.332736 2.243612 1.094693 2.241829 3.329520 8 O 3.406642 3.553973 2.500394 1.221234 2.233189 9 O 1.221233 2.500389 3.553971 3.406656 2.233195 10 C 2.944950 2.801057 3.167850 3.484825 3.346622 11 C 2.791024 2.094939 2.874871 3.733030 3.672519 12 C 3.787243 2.610322 2.965674 4.181479 4.540364 13 C 4.181442 2.965637 2.610550 3.787467 4.540453 14 C 3.733130 2.874947 2.095270 2.791401 3.672755 15 C 3.484510 3.167609 2.801005 2.944893 3.346406 16 H 2.948229 2.520477 3.656256 4.451433 4.099403 17 H 2.423759 2.869199 3.394727 3.330767 2.763710 18 H 3.967313 3.848820 4.251188 4.572427 4.391702 19 H 5.102509 3.774678 3.259548 4.504458 5.421638 20 H 4.451616 3.656370 2.520811 2.948711 4.099747 21 H 4.572081 4.251090 3.848828 3.967074 4.391276 22 H 3.329930 3.393992 2.868637 2.423179 2.762954 23 H 4.504176 3.259272 3.774646 5.102473 5.421481 6 7 8 9 10 6 H 0.000000 7 H 2.667676 0.000000 8 O 4.519521 2.930962 0.000000 9 O 2.930961 4.519570 4.436727 0.000000 10 C 3.541142 4.074454 4.337925 3.472932 0.000000 11 C 2.425008 3.615539 4.807157 3.338736 1.492612 12 C 2.680155 3.295305 5.164328 4.533823 2.501960 13 C 3.295302 2.680362 4.534162 5.164184 2.890846 14 C 3.615634 2.425244 3.339220 4.807169 2.516284 15 C 4.074308 3.541061 3.473022 4.337534 1.522367 16 H 2.534464 4.409075 5.593477 3.104465 2.207206 17 H 3.687946 4.439408 4.177121 2.699949 1.124500 18 H 4.462843 5.095406 5.342678 4.299581 1.125052 19 H 3.929131 2.951922 5.130434 6.123995 3.982749 20 H 4.409183 2.534728 3.105126 5.593593 3.507111 21 H 5.095499 4.462867 4.299367 5.342222 2.171716 22 H 4.438757 3.687433 2.699690 4.176285 2.179281 23 H 2.951617 3.929076 6.124065 5.130026 3.467686 11 12 13 14 15 11 C 0.000000 12 C 1.415650 0.000000 13 C 2.391200 1.377694 0.000000 14 C 2.695690 2.391215 1.415633 0.000000 15 C 2.516289 2.890965 2.502031 1.492598 0.000000 16 H 1.102952 2.182828 3.389220 3.790710 3.507088 17 H 2.149233 3.408691 3.843587 3.284942 2.179276 18 H 2.131695 2.973853 3.459138 3.263878 2.171712 19 H 3.402084 2.163635 1.099244 2.186006 3.467761 20 H 3.790695 3.389210 2.182799 1.102946 2.207201 21 H 3.264281 3.459777 2.974310 2.131710 1.125052 22 H 3.284599 3.843432 3.408634 2.149228 1.124504 23 H 2.186031 1.099241 2.163647 3.402092 3.982882 16 17 18 19 20 16 H 0.000000 17 H 2.495116 0.000000 18 H 2.588927 1.800954 0.000000 19 H 4.315282 4.941065 4.479289 0.000000 20 H 4.879245 4.170909 4.214243 2.514241 0.000000 21 H 4.214622 2.903564 2.266603 3.788828 2.588769 22 H 4.170488 2.289034 2.903914 4.317738 2.495262 23 H 2.514291 4.317744 3.788372 2.520886 4.315257 21 22 23 21 H 0.000000 22 H 1.800917 0.000000 23 H 4.480027 4.940894 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2247893 0.8853258 0.6774101 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9890683290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exoo_IRC_100.chk" B after Tr= -0.000017 0.000000 -0.000029 Rot= 1.000000 0.000000 -0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.541862962902E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.63D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.44D-04 Max=7.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.28D-04 Max=1.57D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.75D-05 Max=4.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.05D-06 Max=1.10D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.57D-06 Max=1.74D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.20D-07 Max=3.64D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 50 RMS=6.56D-08 Max=9.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.98D-09 Max=2.02D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000738021 -0.000083545 -0.000299518 2 6 0.016022362 -0.008501926 0.014355371 3 6 0.016026129 0.008495175 0.014364767 4 6 0.000738399 0.000083695 -0.000304756 5 8 0.000925243 0.000001361 -0.002169101 6 1 -0.001483771 0.000921644 -0.000661977 7 1 -0.001478671 -0.000919314 -0.000663613 8 8 -0.000498850 -0.000438698 -0.000143406 9 8 -0.000501564 0.000437635 -0.000142987 10 6 0.000350810 -0.000095105 0.000171598 11 6 -0.020249171 0.004681243 -0.010316627 12 6 0.003300703 0.004531901 -0.002925314 13 6 0.003296577 -0.004527707 -0.002928937 14 6 -0.020255588 -0.004681657 -0.010317434 15 6 0.000360712 0.000095069 0.000178264 16 1 -0.000036636 0.000166370 -0.000154704 17 1 0.000103179 0.000089872 0.000394864 18 1 0.000316330 -0.000145454 -0.000438378 19 1 0.000970477 0.000270997 0.001100010 20 1 -0.000040697 -0.000165655 -0.000156477 21 1 0.000319668 0.000143689 -0.000439241 22 1 0.000105272 -0.000088646 0.000397770 23 1 0.000971066 -0.000270943 0.001099824 ------------------------------------------------------------------- Cartesian Forces: Max 0.020255588 RMS 0.005707865 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 = 0.000008231 at pt 13 Maximum DWI gradient std dev = 0.015105994 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 0.53068 # 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 -1.357769 -1.139879 -0.231789 2 6 0 -0.187676 -0.725605 -1.055795 3 6 0 -0.187851 0.725728 -1.055799 4 6 0 -1.358031 1.139737 -0.231808 5 8 0 -2.010500 -0.000152 0.277723 6 1 0 0.088397 -1.326141 -1.929820 7 1 0 0.088230 1.326388 -1.929720 8 8 0 -1.822199 2.217979 0.105482 9 8 0 -1.821636 -2.218245 0.105513 10 6 0 1.031676 -0.761232 1.447130 11 6 0 1.385015 -1.343811 0.116862 12 6 0 2.379942 -0.684895 -0.663176 13 6 0 2.379970 0.685176 -0.663036 14 6 0 1.385073 1.344016 0.117073 15 6 0 1.031360 0.761259 1.447143 16 1 0 1.273946 -2.438398 0.032796 17 1 0 0.022888 -1.143869 1.764627 18 1 0 1.767866 -1.134662 2.210622 19 1 0 3.009588 1.263770 -1.353278 20 1 0 1.273988 2.438601 0.033082 21 1 0 1.766998 1.134984 2.211024 22 1 0 0.022267 1.143476 1.764190 23 1 0 3.009507 -1.263395 -1.353541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489875 0.000000 3 C 2.351210 1.451333 0.000000 4 C 2.279615 2.351210 1.489861 0.000000 5 O 1.408772 2.372181 2.372178 1.408788 0.000000 6 H 2.238169 1.095801 2.247308 3.325050 3.322177 7 H 3.325109 2.247341 1.095788 2.238173 3.322225 8 O 3.406561 3.561590 2.499296 1.221402 2.232763 9 O 1.221401 2.499288 3.561583 3.406576 2.232771 10 C 2.944756 2.784371 3.156414 3.484712 3.346878 11 C 2.772365 2.056857 2.851672 3.716703 3.655245 12 C 3.789932 2.597781 2.955938 4.181842 4.542042 13 C 4.181804 2.955903 2.598001 3.790150 4.542128 14 C 3.716802 2.851752 2.057182 2.772737 3.655477 15 C 3.484404 3.156186 2.784323 2.944709 3.346670 16 H 2.946537 2.501006 3.651518 4.449761 4.097880 17 H 2.427325 2.859032 3.390369 3.332798 2.766521 18 H 3.966735 3.828962 4.237379 4.572700 4.393093 19 H 5.109703 3.777381 3.256010 4.511006 5.427609 20 H 4.449923 3.651618 2.501313 2.946988 4.098198 21 H 4.572362 4.237292 3.828975 3.966517 4.392684 22 H 3.331987 3.389669 2.858496 2.426776 2.765792 23 H 4.510730 3.255741 3.777348 5.109669 5.427456 6 7 8 9 10 6 H 0.000000 7 H 2.652529 0.000000 8 O 4.511499 2.930311 0.000000 9 O 2.930300 4.511562 4.436225 0.000000 10 C 3.551434 4.080608 4.338240 3.473358 0.000000 11 C 2.422898 3.605567 4.792985 3.323759 1.494610 12 C 2.695693 3.301717 5.164833 4.538205 2.505401 13 C 3.301733 2.695869 4.538538 5.164689 2.891849 14 C 3.605673 2.423113 3.324235 4.792997 2.515156 15 C 4.080477 3.551348 3.473455 4.337857 1.522491 16 H 2.548432 4.408061 5.592249 3.104253 2.207242 17 H 3.699521 4.444619 4.178413 2.703556 1.124664 18 H 4.472196 5.101017 5.344192 4.300019 1.124431 19 H 3.946314 2.978345 5.136600 6.131332 3.981840 20 H 4.408162 2.548653 3.104882 5.592348 3.506733 21 H 5.101120 4.472209 4.299828 5.343745 2.172526 22 H 4.443995 3.699024 2.703317 4.177601 2.178841 23 H 2.978073 3.946240 6.131403 5.136197 3.465219 11 12 13 14 15 11 C 0.000000 12 C 1.425661 0.000000 13 C 2.390600 1.370071 0.000000 14 C 2.687828 2.390614 1.425644 0.000000 15 C 2.515162 2.891968 2.505473 1.494592 0.000000 16 H 1.103414 2.186864 3.385880 3.784984 3.506712 17 H 2.147207 3.414760 3.846399 3.280176 2.178835 18 H 2.138726 2.972480 3.456066 3.267005 2.172523 19 H 3.405882 2.161017 1.098919 2.192583 3.465294 20 H 3.784969 3.385873 2.186842 1.103409 2.207242 21 H 3.267392 3.456686 2.972925 2.138736 1.124432 22 H 3.279843 3.846255 3.414708 2.147196 1.124667 23 H 2.192607 1.098917 2.161028 3.405890 3.981975 16 17 18 19 20 16 H 0.000000 17 H 2.498037 0.000000 18 H 2.585848 1.801095 0.000000 19 H 4.317372 4.943524 4.471658 0.000000 20 H 4.876999 4.171042 4.213526 2.512873 0.000000 21 H 4.213886 2.904196 2.269646 3.776885 2.585712 22 H 4.170641 2.287344 2.904536 4.319394 2.498177 23 H 2.512914 4.319393 3.776440 2.527165 4.317352 21 22 23 21 H 0.000000 22 H 1.801061 0.000000 23 H 4.472379 4.943367 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2272345 0.8875640 0.6783506 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.2166413828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exoo_IRC_100.chk" B after Tr= 0.000009 0.000000 0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.587005197202E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.86D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.61D-03 Max=3.15D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.37D-04 Max=6.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.24D-04 Max=1.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.55D-05 Max=3.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.15D-06 Max=9.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.25D-06 Max=1.70D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.43D-07 Max=2.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 38 RMS=4.23D-08 Max=5.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=7.86D-09 Max=1.09D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.43D-09 Max=1.60D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001214510 -0.000110495 -0.000070718 2 6 0.022592300 -0.011015856 0.020530296 3 6 0.022593876 0.011010541 0.020532759 4 6 0.001216495 0.000110278 -0.000074344 5 8 0.001224638 0.000001474 -0.003319837 6 1 -0.001848653 0.001246883 -0.000815886 7 1 -0.001846157 -0.001247111 -0.000815784 8 8 -0.000805389 -0.000654028 -0.000301132 9 8 -0.000808849 0.000652587 -0.000299818 10 6 0.000341563 -0.000101455 -0.000104804 11 6 -0.028153624 0.006912735 -0.015123976 12 6 0.004099014 0.005247106 -0.003695765 13 6 0.004094362 -0.005242896 -0.003698716 14 6 -0.028157014 -0.006910208 -0.015122706 15 6 0.000352287 0.000101027 -0.000096468 16 1 -0.000099771 0.000246522 -0.000234043 17 1 0.000155329 0.000126929 0.000586491 18 1 0.000486300 -0.000228461 -0.000703862 19 1 0.001402227 0.000422549 0.001589089 20 1 -0.000103066 -0.000246691 -0.000235353 21 1 0.000489543 0.000226965 -0.000704129 22 1 0.000157048 -0.000126001 0.000589348 23 1 0.001403028 -0.000422393 0.001589357 ------------------------------------------------------------------- Cartesian Forces: Max 0.028157014 RMS 0.007987522 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 = 0.000009889 at pt 28 Maximum DWI gradient std dev = 0.008864128 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 0.79598 # 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 -1.356966 -1.139927 -0.231710 2 6 0 -0.174248 -0.731883 -1.043391 3 6 0 -0.174423 0.732003 -1.043394 4 6 0 -1.357227 1.139785 -0.231730 5 8 0 -2.009978 -0.000151 0.276173 6 1 0 0.076443 -1.318134 -1.936176 7 1 0 0.076289 1.318378 -1.936076 8 8 0 -1.822584 2.217683 0.105320 9 8 0 -1.822022 -2.217949 0.105352 10 6 0 1.031832 -0.761279 1.446935 11 6 0 1.368308 -1.339623 0.107745 12 6 0 2.382255 -0.681886 -0.665268 13 6 0 2.382280 0.682169 -0.665130 14 6 0 1.368365 1.339830 0.107957 15 6 0 1.031521 0.761305 1.446954 16 1 0 1.272949 -2.436837 0.031016 17 1 0 0.023999 -1.143021 1.768866 18 1 0 1.771509 -1.136360 2.205317 19 1 0 3.019813 1.267056 -1.342093 20 1 0 1.272970 2.437039 0.031295 21 1 0 1.770661 1.136673 2.205719 22 1 0 0.023387 1.142633 1.768446 23 1 0 3.019738 -1.266680 -1.342355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491357 0.000000 3 C 2.358253 1.463885 0.000000 4 C 2.279712 2.358256 1.491345 0.000000 5 O 1.408353 2.376254 2.376251 1.408369 0.000000 6 H 2.234194 1.097088 2.250123 3.316913 3.314321 7 H 3.316978 2.250161 1.097075 2.234202 3.314374 8 O 3.406454 3.568821 2.498644 1.221484 2.232285 9 O 1.221483 2.498633 3.568812 3.406470 2.232294 10 C 2.944075 2.767168 3.144309 3.484188 3.347029 11 C 2.753584 2.018401 2.827857 3.700169 3.638045 12 C 3.792037 2.584798 2.945957 4.182124 4.543433 13 C 4.182086 2.945922 2.585014 3.792250 4.543517 14 C 3.700270 2.827941 2.018727 2.753953 3.638275 15 C 3.483886 3.144090 2.767127 2.944035 3.346828 16 H 2.944053 2.481048 3.645653 4.447368 4.095747 17 H 2.430921 2.849057 3.385836 3.334872 2.769719 18 H 3.965661 3.808369 4.222743 4.572639 4.394566 19 H 5.116904 3.779816 3.252484 4.517476 5.433544 20 H 4.447518 3.645744 2.481341 2.944484 4.096048 21 H 4.572310 4.222663 3.808391 3.965458 4.394172 22 H 3.334079 3.385159 2.848542 2.430393 2.769009 23 H 4.517204 3.252220 3.779785 5.116872 5.433394 6 7 8 9 10 6 H 0.000000 7 H 2.636512 0.000000 8 O 4.502889 2.929466 0.000000 9 O 2.929450 4.502958 4.435632 0.000000 10 C 3.559255 4.084458 4.338413 3.473646 0.000000 11 C 2.418055 3.593256 4.778726 3.309028 1.497040 12 C 2.708651 3.306582 5.165459 4.541948 2.508256 13 C 3.306608 2.708811 4.542277 5.165316 2.892762 14 C 3.593372 2.418263 3.309499 4.778742 2.514115 15 C 4.084337 3.559170 3.473749 4.338036 1.522584 16 H 2.559876 4.404893 5.590384 3.103592 2.206912 17 H 3.709548 4.448349 4.179902 2.707497 1.124764 18 H 4.478644 5.103984 5.345755 4.300367 1.123811 19 H 3.962269 3.003295 5.142714 6.138708 3.980565 20 H 4.404991 2.560077 3.104199 5.590472 3.505912 21 H 5.104091 4.478658 4.300194 5.345316 2.173441 22 H 4.447743 3.709067 2.707274 4.179107 2.178351 23 H 3.003041 3.962186 6.138781 5.142316 3.462274 11 12 13 14 15 11 C 0.000000 12 C 1.434662 0.000000 13 C 2.390213 1.364055 0.000000 14 C 2.679454 2.390227 1.434645 0.000000 15 C 2.514121 2.892881 2.508329 1.497019 0.000000 16 H 1.104019 2.189800 3.382815 3.778656 3.505892 17 H 2.145959 3.420383 3.849305 3.275742 2.178345 18 H 2.145622 2.969817 3.452471 3.270010 2.173438 19 H 3.409440 2.159386 1.098554 2.198914 3.462351 20 H 3.778639 3.382810 2.189782 1.104013 2.206915 21 H 3.270386 3.453081 2.970257 2.145628 1.123812 22 H 3.275415 3.849168 3.420336 2.145944 1.124768 23 H 2.198939 1.098552 2.159397 3.409447 3.980700 16 17 18 19 20 16 H 0.000000 17 H 2.500791 0.000000 18 H 2.582128 1.801202 0.000000 19 H 4.319235 4.945851 4.463047 0.000000 20 H 4.873876 4.170840 4.212374 2.511277 0.000000 21 H 4.212722 2.904940 2.273034 3.763555 2.582008 22 H 4.170453 2.285654 2.905271 4.320822 2.500928 23 H 2.511312 4.320814 3.763115 2.533736 4.319217 21 22 23 21 H 0.000000 22 H 1.801169 0.000000 23 H 4.463757 4.945704 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2299138 0.8899291 0.6793208 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.4730531276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exoo_IRC_100.chk" B after Tr= 0.000041 0.000000 0.000039 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.645099016032E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.59D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.60D-03 Max=2.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.28D-04 Max=6.17D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.19D-04 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.37D-05 Max=3.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.37D-06 Max=7.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.94D-07 Max=1.53D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.91D-07 Max=1.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=2.65D-08 Max=2.46D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.30D-09 Max=5.64D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001819210 -0.000141478 0.000461508 2 6 0.027618334 -0.012267522 0.025427140 3 6 0.027617610 0.012261638 0.025426332 4 6 0.001822090 0.000140986 0.000458633 5 8 0.001378796 0.000001504 -0.004460967 6 1 -0.001945731 0.001511122 -0.000737707 7 1 -0.001944054 -0.001511754 -0.000738161 8 8 -0.001103314 -0.000883233 -0.000542647 9 8 -0.001107545 0.000881450 -0.000540769 10 6 0.000181484 -0.000088380 -0.000668598 11 6 -0.033895204 0.008853437 -0.019203119 12 6 0.004271282 0.005068244 -0.003949877 13 6 0.004266483 -0.005063982 -0.003952580 14 6 -0.033896276 -0.008849251 -0.019200037 15 6 0.000192507 0.000087871 -0.000658756 16 1 -0.000215591 0.000349937 -0.000328373 17 1 0.000211968 0.000145415 0.000754811 18 1 0.000650332 -0.000303229 -0.000993660 19 1 0.001714097 0.000543416 0.002005867 20 1 -0.000218512 -0.000349984 -0.000329440 21 1 0.000653495 0.000301790 -0.000993521 22 1 0.000213493 -0.000144666 0.000757681 23 1 0.001715047 -0.000543332 0.002006241 ------------------------------------------------------------------- Cartesian Forces: Max 0.033896276 RMS 0.009703839 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 = 0.000008191 at pt 45 Maximum DWI gradient std dev = 0.005801230 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 = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 1.06128 # 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 -1.355975 -1.139990 -0.231344 2 6 0 -0.160712 -0.737611 -1.030758 3 6 0 -0.160888 0.737728 -1.030762 4 6 0 -1.356235 1.139847 -0.231366 5 8 0 -2.009496 -0.000151 0.274455 6 1 0 0.066167 -1.309868 -1.940576 7 1 0 0.066021 1.310107 -1.940480 8 8 0 -1.823011 2.217345 0.105086 9 8 0 -1.822451 -2.217612 0.105118 10 6 0 1.031863 -0.761311 1.446459 11 6 0 1.351759 -1.335192 0.098191 12 6 0 2.384194 -0.679560 -0.667079 13 6 0 2.384217 0.679845 -0.666942 14 6 0 1.351815 1.335401 0.098405 15 6 0 1.031557 0.761337 1.446482 16 1 0 1.271351 -2.434842 0.028931 17 1 0 0.025275 -1.142237 1.773363 18 1 0 1.775508 -1.138196 2.199145 19 1 0 3.029973 1.270440 -1.330390 20 1 0 1.271357 2.435044 0.029204 21 1 0 1.774677 1.138501 2.199549 22 1 0 0.024672 1.141853 1.772960 23 1 0 3.029903 -1.270063 -1.330649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493193 0.000000 3 C 2.364979 1.475338 0.000000 4 C 2.279837 2.364984 1.493181 0.000000 5 O 1.407890 2.380216 2.380211 1.407906 0.000000 6 H 2.229982 1.098509 2.252102 3.308433 3.306069 7 H 3.308503 2.252143 1.098495 2.229993 3.306128 8 O 3.406318 3.575631 2.498413 1.221507 2.231759 9 O 1.221506 2.498399 3.575619 3.406334 2.231769 10 C 2.942820 2.749436 3.131516 3.483175 3.347062 11 C 2.734688 1.979696 2.803503 3.683430 3.620971 12 C 3.793511 2.571416 2.935713 4.182212 4.544513 13 C 4.182175 2.935678 2.571629 3.793720 4.544594 14 C 3.683534 2.803591 1.980026 2.735055 3.621202 15 C 3.482880 3.131304 2.749404 2.942788 3.346866 16 H 2.940617 2.460557 3.638607 4.444139 4.092916 17 H 2.434484 2.839262 3.381130 3.336978 2.773334 18 H 3.964022 3.787042 4.207258 4.572164 4.396116 19 H 5.123926 3.781867 3.248869 4.523685 5.439317 20 H 4.444280 3.638692 2.460840 2.941033 4.093204 21 H 4.571843 4.207185 3.787075 3.963832 4.395734 22 H 3.336200 3.380471 2.838768 2.433974 2.772639 23 H 4.523419 3.248610 3.781839 5.123895 5.439171 6 7 8 9 10 6 H 0.000000 7 H 2.619974 0.000000 8 O 4.493879 2.928457 0.000000 9 O 2.928437 4.493951 4.434956 0.000000 10 C 3.564476 4.085948 4.338430 3.473776 0.000000 11 C 2.410385 3.578673 4.764423 3.294589 1.499834 12 C 2.718885 3.309721 5.166127 4.545081 2.510483 13 C 3.309752 2.719037 4.545405 5.165984 2.893485 14 C 3.578796 2.410593 3.295056 4.764443 2.513130 15 C 4.085833 3.564396 3.473883 4.338059 1.522647 16 H 2.568462 4.399550 5.587819 3.102355 2.206229 17 H 3.717945 4.450650 4.181639 2.711746 1.124807 18 H 4.482032 5.104216 5.347343 4.300628 1.123204 19 H 3.976740 3.026350 5.148658 6.145991 3.978862 20 H 4.399645 2.568652 3.102945 5.587899 3.504661 21 H 5.104327 4.482052 4.300470 5.346912 2.174443 22 H 4.450057 3.717479 2.711534 4.180857 2.177859 23 H 3.026108 3.976653 6.146066 5.148264 3.458804 11 12 13 14 15 11 C 0.000000 12 C 1.442711 0.000000 13 C 2.389932 1.359405 0.000000 14 C 2.670593 2.389945 1.442693 0.000000 15 C 2.513136 2.893605 2.510556 1.499809 0.000000 16 H 1.104759 2.191773 3.379939 3.771742 3.504641 17 H 2.145459 3.425540 3.852231 3.271679 2.177854 18 H 2.152297 2.965819 3.448225 3.272813 2.174440 19 H 3.412706 2.158590 1.098164 2.204969 3.458883 20 H 3.771724 3.379936 2.191757 1.104752 2.206236 21 H 3.273182 3.448827 2.966256 2.152298 1.123205 22 H 3.271356 3.852101 3.425497 2.145439 1.124811 23 H 2.204993 1.098162 2.158601 3.412714 3.978999 16 17 18 19 20 16 H 0.000000 17 H 2.503313 0.000000 18 H 2.577847 1.801283 0.000000 19 H 4.320836 4.947980 4.453406 0.000000 20 H 4.869886 4.170342 4.210802 2.509487 0.000000 21 H 4.211140 2.905823 2.276697 3.748818 2.577741 22 H 4.169964 2.284091 2.906146 4.321938 2.503448 23 H 2.509517 4.321924 3.748379 2.540503 4.320822 21 22 23 21 H 0.000000 22 H 1.801252 0.000000 23 H 4.454107 4.947843 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2328487 0.8924331 0.6803279 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.7605914074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exoo_IRC_100.chk" B after Tr= 0.000071 0.000000 0.000069 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.712876530038E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.84D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.19D-04 Max=5.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.14D-04 Max=9.38D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.21D-05 Max=2.86D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.79D-06 Max=6.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.17D-07 Max=1.31D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.57D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.22D-08 Max=1.71D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.46D-09 Max=3.69D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002537369 -0.000165112 0.001182546 2 6 0.031415911 -0.012660283 0.029341995 3 6 0.031413619 0.012653858 0.029338698 4 6 0.002540906 0.000164440 0.001180108 5 8 0.001424712 0.000001478 -0.005561947 6 1 -0.001850307 0.001707260 -0.000517075 7 1 -0.001849133 -0.001708142 -0.000517929 8 8 -0.001379345 -0.001110395 -0.000842807 9 8 -0.001384343 0.001108281 -0.000840483 10 6 -0.000078927 -0.000064674 -0.001439721 11 6 -0.038009726 0.010530841 -0.022622630 12 6 0.004023235 0.004464395 -0.003850609 13 6 0.004018385 -0.004460094 -0.003853054 14 6 -0.038009245 -0.010525358 -0.022618224 15 6 -0.000067718 0.000064185 -0.001428626 16 1 -0.000368895 0.000462554 -0.000435604 17 1 0.000271409 0.000145394 0.000897209 18 1 0.000803369 -0.000365312 -0.001291262 19 1 0.001919980 0.000635066 0.002353068 20 1 -0.000371520 -0.000462466 -0.000436478 21 1 0.000806501 0.000363903 -0.001290797 22 1 0.000272777 -0.000144772 0.000900140 23 1 0.001920987 -0.000635045 0.002353480 ------------------------------------------------------------------- Cartesian Forces: Max 0.038009726 RMS 0.011002634 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 = 0.000005990 at pt 45 Maximum DWI gradient std dev = 0.004171936 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 1.32659 # 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 -1.354771 -1.140058 -0.230692 2 6 0 -0.147129 -0.742824 -1.017916 3 6 0 -0.147306 0.742939 -1.017922 4 6 0 -1.355029 1.139915 -0.230715 5 8 0 -2.009058 -0.000150 0.272573 6 1 0 0.057645 -1.301499 -1.943116 7 1 0 0.057504 1.301733 -1.943025 8 8 0 -1.823477 2.216969 0.104774 9 8 0 -1.822919 -2.217237 0.104808 10 6 0 1.031770 -0.761329 1.445683 11 6 0 1.335392 -1.330549 0.088272 12 6 0 2.385777 -0.677776 -0.668618 13 6 0 2.385799 0.678063 -0.668483 14 6 0 1.335449 1.330760 0.088489 15 6 0 1.031469 0.761355 1.445711 16 1 0 1.269113 -2.432454 0.026507 17 1 0 0.026722 -1.141566 1.778061 18 1 0 1.779835 -1.140124 2.192127 19 1 0 3.039923 1.273874 -1.318263 20 1 0 1.269107 2.432655 0.026777 21 1 0 1.779020 1.140423 2.192534 22 1 0 0.026124 1.141185 1.777672 23 1 0 3.039858 -1.273497 -1.318521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495297 0.000000 3 C 2.371366 1.485763 0.000000 4 C 2.279973 2.371374 1.495286 0.000000 5 O 1.407393 2.384052 2.384046 1.407409 0.000000 6 H 2.225618 1.100020 2.253378 3.299768 3.297582 7 H 3.299840 2.253423 1.100006 2.225633 3.297643 8 O 3.406149 3.582032 2.498552 1.221491 2.231191 9 O 1.221489 2.498534 3.582016 3.406166 2.231202 10 C 2.940960 2.731202 3.118075 3.481645 3.346971 11 C 2.715695 1.940861 2.778742 3.666512 3.604063 12 C 3.794362 2.557705 2.925228 4.182033 4.545283 13 C 4.181995 2.925192 2.557916 3.794567 4.545363 14 C 3.666620 2.778834 1.941195 2.716061 3.604294 15 C 3.481356 3.117869 2.731179 2.940933 3.346782 16 H 2.936189 2.439551 3.630453 4.440057 4.089383 17 H 2.437953 2.829612 3.376265 3.339098 2.777359 18 H 3.961793 3.765025 4.190968 4.571227 4.397720 19 H 5.130615 3.783461 3.245077 4.529493 5.444823 20 H 4.440192 3.630534 2.439828 2.936592 4.089661 21 H 4.570914 4.190901 3.765069 3.961616 4.397350 22 H 3.338333 3.375622 2.829138 2.437459 2.776678 23 H 4.529231 3.244821 3.783436 5.130586 5.444680 6 7 8 9 10 6 H 0.000000 7 H 2.603232 0.000000 8 O 4.484650 2.927324 0.000000 9 O 2.927301 4.484725 4.434205 0.000000 10 C 3.567165 4.085188 4.338286 3.473739 0.000000 11 C 2.400004 3.562032 4.750116 3.280459 1.502917 12 C 2.726458 3.311107 5.166770 4.547664 2.512088 13 C 3.311141 2.726605 4.547984 5.166627 2.893949 14 C 3.562160 2.400215 3.280921 4.750140 2.512177 15 C 4.085076 3.567092 3.473851 4.337921 1.522684 16 H 2.574127 4.392175 5.584565 3.100501 2.205232 17 H 3.724741 4.451644 4.183644 2.716249 1.124801 18 H 4.482434 5.101820 5.348922 4.300803 1.122616 19 H 3.989607 3.047281 5.154330 6.153065 3.976698 20 H 4.392268 2.574312 3.101077 5.584640 3.503021 21 H 5.101932 4.482464 4.300660 5.348498 2.175506 22 H 4.451063 3.724291 2.716049 4.182874 2.177407 23 H 3.047047 3.989518 6.153141 5.153940 3.454787 11 12 13 14 15 11 C 0.000000 12 C 1.449933 0.000000 13 C 2.389677 1.355840 0.000000 14 C 2.661309 2.389690 1.449915 0.000000 15 C 2.512184 2.894069 2.512162 1.502890 0.000000 16 H 1.105623 2.192950 3.377175 3.764309 3.503002 17 H 2.145627 3.430231 3.855110 3.267999 2.177403 18 H 2.158702 2.960540 3.443267 3.275369 2.175502 19 H 3.415667 2.158445 1.097763 2.210750 3.454868 20 H 3.764290 3.377175 2.192938 1.105614 2.205242 21 H 3.275732 3.443863 2.960975 2.158701 1.122617 22 H 3.267678 3.854986 3.430192 2.145602 1.124806 23 H 2.210775 1.097760 2.158456 3.415676 3.976836 16 17 18 19 20 16 H 0.000000 17 H 2.505567 0.000000 18 H 2.573103 1.801349 0.000000 19 H 4.322157 4.949844 4.442752 0.000000 20 H 4.865109 4.169602 4.208841 2.507527 0.000000 21 H 4.209171 2.906856 2.280547 3.732744 2.573010 22 H 4.169232 2.282752 2.907172 4.322661 2.505701 23 H 2.507552 4.322639 3.732304 2.547371 4.322146 21 22 23 21 H 0.000000 22 H 1.801320 0.000000 23 H 4.443447 4.949716 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2360370 0.8950751 0.6813736 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.0790481112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exoo_IRC_100.chk" B after Tr= 0.000099 0.000000 0.000094 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.788073877794E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.02D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.11D-04 Max=4.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.10D-04 Max=7.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.09D-05 Max=2.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.55D-06 Max=4.83D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.93D-07 Max=1.09D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.34D-07 Max=1.39D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=1.98D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.24D-09 Max=3.64D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003326778 -0.000175391 0.001996511 2 6 0.034311877 -0.012594489 0.032549014 3 6 0.034308949 0.012587771 0.032544112 4 6 0.003330883 0.000174598 0.001994358 5 8 0.001403026 0.000001430 -0.006604286 6 1 -0.001640192 0.001844810 -0.000229308 7 1 -0.001639347 -0.001845867 -0.000230422 8 8 -0.001624203 -0.001324819 -0.001177907 9 8 -0.001629945 0.001322387 -0.001175211 10 6 -0.000388374 -0.000036807 -0.002334897 11 6 -0.041019936 0.011964671 -0.025475193 12 6 0.003551345 0.003762414 -0.003556372 13 6 0.003546478 -0.003758065 -0.003558547 14 6 -0.041018910 -0.011958355 -0.025470158 15 6 -0.000377045 0.000036396 -0.002322796 16 1 -0.000538730 0.000572322 -0.000548579 17 1 0.000331647 0.000130048 0.001012908 18 1 0.000941543 -0.000413507 -0.001582892 19 1 0.002043341 0.000703233 0.002642398 20 1 -0.000541103 -0.000572119 -0.000549292 21 1 0.000944678 0.000412123 -0.001582174 22 1 0.000332888 -0.000129519 0.001015923 23 1 0.002044352 -0.000703265 0.002642811 ------------------------------------------------------------------- Cartesian Forces: Max 0.041019936 RMS 0.012016440 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 = 0.000004259 at pt 45 Maximum DWI gradient std dev = 0.003059239 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 1.59190 # 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 -1.353345 -1.140125 -0.229767 2 6 0 -0.133551 -0.747588 -1.004890 3 6 0 -0.133729 0.747700 -1.004898 4 6 0 -1.353602 1.139982 -0.229791 5 8 0 -2.008664 -0.000150 0.270536 6 1 0 0.050818 -1.293141 -1.943988 7 1 0 0.050680 1.293370 -1.943901 8 8 0 -1.823974 2.216560 0.104386 9 8 0 -1.823417 -2.216828 0.104421 10 6 0 1.031561 -0.761335 1.444607 11 6 0 1.319217 -1.325733 0.078068 12 6 0 2.387037 -0.676405 -0.669909 13 6 0 2.387056 0.676694 -0.669774 14 6 0 1.319274 1.325947 0.078286 15 6 0 1.031265 0.761361 1.444640 16 1 0 1.266261 -2.429730 0.023745 17 1 0 0.028336 -1.141039 1.782893 18 1 0 1.784445 -1.142105 2.184320 19 1 0 3.049560 1.277323 -1.305794 20 1 0 1.266245 2.429932 0.024011 21 1 0 1.783645 1.142397 2.184730 22 1 0 0.027744 1.140661 1.782518 23 1 0 3.049500 -1.276947 -1.306050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497598 0.000000 3 C 2.377431 1.495289 0.000000 4 C 2.280107 2.377441 1.497587 0.000000 5 O 1.406872 2.387766 2.387759 1.406888 0.000000 6 H 2.221179 1.101600 2.254102 3.291041 3.288982 7 H 3.291115 2.254150 1.101585 2.221196 3.289046 8 O 3.405948 3.588063 2.498997 1.221451 2.230587 9 O 1.221450 2.498977 3.588045 3.405965 2.230599 10 C 2.938502 2.712511 3.104056 3.479601 3.346762 11 C 2.696628 1.901995 2.753723 3.649450 3.587339 12 C 3.794630 2.543746 2.914542 4.181549 4.545761 13 C 4.181512 2.914506 2.543955 3.794832 4.545839 14 C 3.649562 2.753819 1.902334 2.696992 3.587571 15 C 3.479318 3.103856 2.712496 2.938480 3.346578 16 H 2.930817 2.418091 3.621345 4.435178 4.085205 17 H 2.441279 2.820061 3.371258 3.341213 2.781765 18 H 3.958984 3.742381 4.173951 4.569814 4.399353 19 H 5.136873 3.784575 3.241045 4.534808 5.449989 20 H 4.435309 3.621423 2.418364 2.931209 4.085474 21 H 4.569509 4.173891 3.742437 3.958817 4.398995 22 H 3.340462 3.370630 2.819606 2.440800 2.781096 23 H 4.534551 3.240792 3.784552 5.136846 5.449849 6 7 8 9 10 6 H 0.000000 7 H 2.586511 0.000000 8 O 4.475341 2.926105 0.000000 9 O 2.926078 4.475417 4.433388 0.000000 10 C 3.567527 4.082393 4.337987 3.473538 0.000000 11 C 2.387176 3.543620 4.735840 3.266633 1.506227 12 C 2.731585 3.310836 5.167339 4.549771 2.513107 13 C 3.310873 2.731729 4.550086 5.167198 2.894115 14 C 3.543754 2.387391 3.267091 4.735868 2.511246 15 C 4.082285 3.567463 3.473654 4.337627 1.522696 16 H 2.577035 4.383006 5.580686 3.098056 2.203968 17 H 3.730050 4.451499 4.185918 2.720952 1.124755 18 H 4.480089 5.097028 5.350462 4.300893 1.122049 19 H 4.000879 3.066060 5.159662 6.159847 3.974060 20 H 4.383099 2.577218 3.098620 5.580758 3.501051 21 H 5.097141 4.480129 4.300763 5.350045 2.176605 22 H 4.450928 3.729617 2.720761 4.185157 2.177021 23 H 3.065832 4.000788 6.159924 5.159276 3.450224 11 12 13 14 15 11 C 0.000000 12 C 1.456481 0.000000 13 C 2.389406 1.353100 0.000000 14 C 2.651680 2.389420 1.456462 0.000000 15 C 2.511254 2.894237 2.513183 1.506197 0.000000 16 H 1.106600 2.193499 3.374466 3.756447 3.501032 17 H 2.146372 3.434471 3.857887 3.264694 2.177018 18 H 2.164822 2.954084 3.437590 3.277658 2.176600 19 H 3.418342 2.158783 1.097355 2.216288 3.450308 20 H 3.756428 3.374468 2.193490 1.106590 2.203981 21 H 3.278015 3.438181 2.954519 2.164818 1.122051 22 H 3.264376 3.857770 3.434437 2.146343 1.124760 23 H 2.216313 1.097353 2.158794 3.418351 3.974200 16 17 18 19 20 16 H 0.000000 17 H 2.507545 0.000000 18 H 2.567991 1.801407 0.000000 19 H 4.323201 4.951390 4.431145 0.000000 20 H 4.859662 4.168683 4.206533 2.505414 0.000000 21 H 4.206856 2.908035 2.284503 3.715441 2.567908 22 H 4.168321 2.281700 2.908344 4.322930 2.507679 23 H 2.505435 4.322901 3.715000 2.554270 4.323195 21 22 23 21 H 0.000000 22 H 1.801379 0.000000 23 H 4.431835 4.951271 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2394607 0.8978462 0.6824552 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.4265463085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exoo_IRC_100.chk" B after Tr= 0.000124 0.000000 0.000114 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.869122753640E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=1.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.03D-04 Max=4.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.06D-04 Max=6.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.99D-05 Max=2.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.42D-06 Max=3.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.06D-07 Max=9.12D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-07 Max=1.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.83D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=3.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004143113 -0.000173337 0.002839440 2 6 0.036498454 -0.012313558 0.035195760 3 6 0.036496190 0.012307029 0.035190440 4 6 0.004147777 0.000172487 0.002837526 5 8 0.001347000 0.000001378 -0.007579570 6 1 -0.001374774 0.001937816 0.000076859 7 1 -0.001374132 -0.001938990 0.000075612 8 8 -0.001833193 -0.001521674 -0.001530126 9 8 -0.001839646 0.001518942 -0.001527108 10 6 -0.000710636 -0.000008161 -0.003286290 11 6 -0.043230301 0.013156254 -0.027812535 12 6 0.002980185 0.003110308 -0.003168377 13 6 0.002975288 -0.003105901 -0.003170277 14 6 -0.043230214 -0.013149772 -0.027807916 15 6 -0.000699247 0.000007861 -0.003273458 16 1 -0.000708472 0.000671899 -0.000660575 17 1 0.000391076 0.000103500 0.001103199 18 1 0.001062948 -0.000448680 -0.001859691 19 1 0.002104954 0.000753868 0.002885165 20 1 -0.000710637 -0.000671620 -0.000661156 21 1 0.001066107 0.000447331 -0.001858794 22 1 0.000392217 -0.000103040 0.001106316 23 1 0.002105943 -0.000753940 0.002885557 ------------------------------------------------------------------- Cartesian Forces: Max 0.043230301 RMS 0.012816106 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 = 0.000003466 at pt 29 Maximum DWI gradient std dev = 0.002300924 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 1.85722 # 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 -1.351702 -1.140187 -0.228587 2 6 0 -0.120019 -0.751975 -0.991702 3 6 0 -0.120198 0.752085 -0.991712 4 6 0 -1.351957 1.140044 -0.228611 5 8 0 -2.008308 -0.000150 0.268353 6 1 0 0.045531 -1.284851 -1.943418 7 1 0 0.045396 1.285075 -1.943337 8 8 0 -1.824496 2.216121 0.103922 9 8 0 -1.823941 -2.216391 0.103958 10 6 0 1.031247 -0.761331 1.443242 11 6 0 1.303233 -1.320787 0.067649 12 6 0 2.388010 -0.675341 -0.670979 13 6 0 2.388028 0.675632 -0.670845 14 6 0 1.303291 1.321003 0.067869 15 6 0 1.030955 0.761356 1.443279 16 1 0 1.262854 -2.426733 0.020660 17 1 0 0.030114 -1.140672 1.787807 18 1 0 1.789299 -1.144108 2.175782 19 1 0 3.058838 1.280773 -1.293023 20 1 0 1.262829 2.426936 0.020924 21 1 0 1.788512 1.144395 2.176197 22 1 0 0.029527 1.140296 1.787446 23 1 0 3.058782 -1.280397 -1.293277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500031 0.000000 3 C 2.383203 1.504061 0.000000 4 C 2.280231 2.383215 1.500021 0.000000 5 O 1.406331 2.391363 2.391355 1.406347 0.000000 6 H 2.216716 1.103234 2.254400 3.282323 3.280341 7 H 3.282399 2.254450 1.103218 2.216735 3.280408 8 O 3.405716 3.593777 2.499690 1.221399 2.229951 9 O 1.221397 2.499667 3.593756 3.405734 2.229965 10 C 2.935471 2.693410 3.089539 3.477065 3.346439 11 C 2.677509 1.863175 2.728589 3.632285 3.570808 12 C 3.794369 2.529615 2.903709 4.180750 4.545970 13 C 4.180714 2.903672 2.529822 3.794567 4.546047 14 C 3.632400 2.728688 1.863518 2.677870 3.571039 15 C 3.476789 3.089345 2.693403 2.935454 3.346261 16 H 2.924590 2.396253 3.611456 4.429590 4.080460 17 H 2.444435 2.810569 3.366133 3.343311 2.786521 18 H 3.955616 3.719170 4.156290 4.567926 4.400994 19 H 5.142658 3.785233 3.236753 4.539591 5.454780 20 H 4.429717 3.611532 2.396523 2.924973 4.080723 21 H 4.567630 4.156236 3.719237 3.955460 4.400646 22 H 3.342572 3.365519 2.810133 2.443969 2.785862 23 H 4.539338 3.236503 3.785213 5.142632 5.454642 6 7 8 9 10 6 H 0.000000 7 H 2.569926 0.000000 8 O 4.466028 2.924827 0.000000 9 O 2.924797 4.466106 4.432512 0.000000 10 C 3.565834 4.077818 4.337542 3.473181 0.000000 11 C 2.372235 3.523739 4.721623 3.253098 1.509710 12 C 2.734559 3.309074 5.167808 4.551472 2.513589 13 C 3.309113 2.734700 4.551784 5.167668 2.893973 14 C 3.523877 2.372454 3.253550 4.721656 2.510333 15 C 4.077713 3.565779 3.473301 4.337187 1.522687 16 H 2.577474 4.372300 5.576267 3.095075 2.202486 17 H 3.734042 4.450385 4.188450 2.725811 1.124675 18 H 4.475304 5.090116 5.351940 4.300902 1.121506 19 H 4.010668 3.082817 5.164619 6.166299 3.970952 20 H 4.372393 2.577656 3.095627 5.576337 3.498809 21 H 5.090230 4.475355 4.300785 5.351530 2.177719 22 H 4.449825 3.733625 2.725630 4.187699 2.176718 23 H 3.082594 4.010576 6.166378 5.164236 3.445122 11 12 13 14 15 11 C 0.000000 12 C 1.462502 0.000000 13 C 2.389108 1.350973 0.000000 14 C 2.641789 2.389122 1.462483 0.000000 15 C 2.510341 2.894095 2.513666 1.509678 0.000000 16 H 1.107680 2.193562 3.371774 3.748251 3.498790 17 H 2.147608 3.438290 3.860529 3.261750 2.176716 18 H 2.170645 2.946565 3.431212 3.279676 2.177715 19 H 3.420773 2.159475 1.096945 2.221619 3.445208 20 H 3.748232 3.371778 2.193555 1.107669 2.202502 21 H 3.280029 3.431799 2.946999 2.170640 1.121507 22 H 3.261435 3.860419 3.438261 2.147575 1.124679 23 H 2.221644 1.096942 2.159486 3.420782 3.971093 16 17 18 19 20 16 H 0.000000 17 H 2.509264 0.000000 18 H 2.562581 1.801463 0.000000 19 H 4.323993 4.952583 4.418641 0.000000 20 H 4.853669 4.167648 4.203920 2.503157 0.000000 21 H 4.204236 2.909354 2.288503 3.697001 2.562509 22 H 4.167292 2.280968 2.909657 4.322702 2.509398 23 H 2.503173 4.322665 3.696558 2.561170 4.323990 21 22 23 21 H 0.000000 22 H 1.801436 0.000000 23 H 4.419327 4.952474 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2430958 0.9007337 0.6835681 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.8005376630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exoo_IRC_100.chk" B after Tr= 0.000144 0.000000 0.000129 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.954734865024E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.96D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=1.74D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.98D-04 Max=4.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.03D-04 Max=6.29D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=1.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.31D-06 Max=3.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.44D-07 Max=7.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.08D-07 Max=9.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.72D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.95D-09 Max=2.93D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004947577 -0.000162728 0.003671673 2 6 0.038015231 -0.011919733 0.037300749 3 6 0.038015401 0.011914142 0.037296597 4 6 0.004952858 0.000161900 0.003670042 5 8 0.001278792 0.000001347 -0.008483099 6 1 -0.001093895 0.001997965 0.000372196 7 1 -0.001093352 -0.001999197 0.000370935 8 8 -0.002005489 -0.001698194 -0.001886221 9 8 -0.002012603 0.001695185 -0.001882910 10 6 -0.001021810 0.000019795 -0.004242094 11 6 -0.044730151 0.014078250 -0.029619128 12 6 0.002377704 0.002550895 -0.002740309 13 6 0.002372697 -0.002546434 -0.002741960 14 6 -0.044733069 -0.014072529 -0.029616386 15 6 -0.001010459 -0.000019971 -0.004228848 16 1 -0.000866934 0.000756280 -0.000766322 17 1 0.000448666 0.000069478 0.001170062 18 1 0.001166983 -0.000472197 -0.002115685 19 1 0.002119956 0.000791436 0.003089285 20 1 -0.000868946 -0.000755984 -0.000766805 21 1 0.001170191 0.000470897 -0.002114702 22 1 0.000449737 -0.000069070 0.001173301 23 1 0.002120915 -0.000791531 0.003089631 ------------------------------------------------------------------- Cartesian Forces: Max 0.044733069 RMS 0.013414311 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 = 0.000003649 at pt 19 Maximum DWI gradient std dev = 0.001801137 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 2.12254 # 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 -1.349844 -1.140243 -0.227165 2 6 0 -0.106572 -0.756050 -0.978367 3 6 0 -0.106750 0.756158 -0.978377 4 6 0 -1.350097 1.140100 -0.227190 5 8 0 -2.007983 -0.000149 0.266024 6 1 0 0.041582 -1.276633 -1.941631 7 1 0 0.041449 1.276853 -1.941555 8 8 0 -1.825040 2.215656 0.103383 9 8 0 -1.824487 -2.215926 0.103419 10 6 0 1.030841 -0.761317 1.441597 11 6 0 1.287439 -1.315750 0.057075 12 6 0 2.388735 -0.674504 -0.671855 13 6 0 2.388751 0.674796 -0.671722 14 6 0 1.287494 1.315968 0.057295 15 6 0 1.030552 0.761343 1.441640 16 1 0 1.258952 -2.423520 0.017271 17 1 0 0.032060 -1.140471 1.792777 18 1 0 1.794375 -1.146115 2.166549 19 1 0 3.067756 1.284228 -1.279940 20 1 0 1.258918 2.423725 0.017533 21 1 0 1.793602 1.146396 2.166968 22 1 0 0.031477 1.140096 1.792430 23 1 0 3.067704 -1.283852 -1.280192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502542 0.000000 3 C 2.388711 1.512208 0.000000 4 C 2.280343 2.388725 1.502533 0.000000 5 O 1.405772 2.394840 2.394832 1.405788 0.000000 6 H 2.212253 1.104914 2.254351 3.273634 3.271676 7 H 3.273711 2.254403 1.104897 2.212273 3.271744 8 O 3.405456 3.599215 2.500572 1.221339 2.229285 9 O 1.221338 2.500546 3.599192 3.405474 2.229300 10 C 2.931896 2.673941 3.074593 3.474061 3.346013 11 C 2.658356 1.824464 2.703466 3.615052 3.554472 12 C 3.793631 2.515384 2.892783 4.179639 4.545933 13 C 4.179604 2.892747 2.515588 3.793824 4.546008 14 C 3.615169 2.703567 1.824807 2.658712 3.554702 15 C 3.473791 3.074404 2.673942 2.931883 3.345839 16 H 2.917596 2.374112 3.600946 4.423379 4.075226 17 H 2.447412 2.801113 3.360917 3.345389 2.791610 18 H 3.951711 3.695436 4.138053 4.565574 4.402631 19 H 5.147969 3.785504 3.232227 4.543841 5.459190 20 H 4.423504 3.601020 2.374377 2.917969 4.075483 21 H 4.565287 4.138006 3.695513 3.951566 4.402295 22 H 3.344661 3.360318 2.800694 2.446959 2.790963 23 H 4.543592 3.231982 3.785485 5.147944 5.459055 6 7 8 9 10 6 H 0.000000 7 H 2.553486 0.000000 8 O 4.456730 2.923509 0.000000 9 O 2.923476 4.456808 4.431582 0.000000 10 C 3.562361 4.071701 4.336962 3.472680 0.000000 11 C 2.355528 3.502656 4.707493 3.239837 1.513321 12 C 2.735693 3.306007 5.168164 4.552831 2.513583 13 C 3.306047 2.735831 4.553138 5.168026 2.893520 14 C 3.502796 2.355750 3.240283 4.707529 2.509438 15 C 4.071600 3.562314 3.472803 4.336613 1.522660 16 H 2.575778 4.360283 5.571389 3.091619 2.200832 17 H 3.736901 4.448458 4.191236 2.730806 1.124565 18 H 4.468385 5.081342 5.353347 4.300833 1.120986 19 H 4.019151 3.097793 5.169197 6.172423 3.967372 20 H 4.360376 2.575960 3.092161 5.571456 3.496351 21 H 5.081459 4.468447 4.300729 5.352944 2.178838 22 H 4.447908 3.736502 2.730634 4.190494 2.176507 23 H 3.097575 4.019058 6.172502 5.168818 3.439476 11 12 13 14 15 11 C 0.000000 12 C 1.468125 0.000000 13 C 2.388787 1.349300 0.000000 14 C 2.631718 2.388801 1.468106 0.000000 15 C 2.509447 2.893644 2.513661 1.513287 0.000000 16 H 1.108851 2.193254 3.369083 3.739811 3.496333 17 H 2.149270 3.441723 3.863022 3.259157 2.176506 18 H 2.176153 2.938065 3.424147 3.281422 2.178833 19 H 3.423014 2.160432 1.096533 2.226777 3.439564 20 H 3.739792 3.369089 2.193250 1.108838 2.200851 21 H 3.281769 3.424730 2.938498 2.176148 1.120987 22 H 3.258845 3.862919 3.441699 2.149233 1.124570 23 H 2.226802 1.096530 2.160443 3.423023 3.967516 16 17 18 19 20 16 H 0.000000 17 H 2.510757 0.000000 18 H 2.556920 1.801525 0.000000 19 H 4.324572 4.953403 4.405264 0.000000 20 H 4.847245 4.166553 4.201040 2.500757 0.000000 21 H 4.201351 2.910809 2.292511 3.677450 2.556859 22 H 4.166202 2.280567 2.911105 4.321946 2.510891 23 H 2.500768 4.321902 3.677006 2.568080 4.324572 21 22 23 21 H 0.000000 22 H 1.801500 0.000000 23 H 4.405946 4.953303 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2469198 0.9037252 0.6847066 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1985855243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exoo_IRC_100.chk" B after Tr= 0.000162 0.000000 0.000141 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.104355944845 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=1.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.93D-04 Max=4.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=6.10D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.86D-05 Max=1.55D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.21D-06 Max=2.97D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.02D-07 Max=6.41D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.01D-07 Max=8.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.64D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=2.42D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005705418 -0.000148146 0.004468314 2 6 0.038770195 -0.011419369 0.038774580 3 6 0.038774984 0.011415707 0.038773528 4 6 0.005711423 0.000147424 0.004467083 5 8 0.001209083 0.000001356 -0.009308256 6 1 -0.000822636 0.002032128 0.000638599 7 1 -0.000822099 -0.002033352 0.000637452 8 8 -0.002142706 -0.001851262 -0.002235522 9 8 -0.002150417 0.001848028 -0.002231936 10 6 -0.001304078 0.000046229 -0.005161150 11 6 -0.045441448 0.014669974 -0.030808478 12 6 0.001779900 0.002081703 -0.002296255 13 6 0.001774634 -0.002077204 -0.002297695 14 6 -0.045449974 -0.014666211 -0.030809443 15 6 -0.001292891 -0.000046290 -0.005147884 16 1 -0.001006689 0.000820522 -0.000861688 17 1 0.000503719 0.000030813 0.001214982 18 1 0.001253424 -0.000484781 -0.002345377 19 1 0.002098196 0.000818300 0.003258523 20 1 -0.001008619 -0.000820285 -0.000862118 21 1 0.001256697 0.000483558 -0.002344422 22 1 0.000504747 -0.000030444 0.001218359 23 1 0.002099136 -0.000818399 0.003258802 ------------------------------------------------------------------- Cartesian Forces: Max 0.045449974 RMS 0.013778578 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 = 0.000004393 at pt 28 Maximum DWI gradient std dev = 0.001494933 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 2.38788 # 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 -1.347772 -1.140293 -0.225503 2 6 0 -0.093249 -0.759860 -0.964889 3 6 0 -0.093425 0.759967 -0.964899 4 6 0 -1.348023 1.140150 -0.225528 5 8 0 -2.007683 -0.000149 0.263534 6 1 0 0.038758 -1.268445 -1.938821 7 1 0 0.038628 1.268660 -1.938750 8 8 0 -1.825605 2.215163 0.102765 9 8 0 -1.825054 -2.215434 0.102802 10 6 0 1.030351 -0.761295 1.439678 11 6 0 1.271833 -1.310664 0.046397 12 6 0 2.389244 -0.673835 -0.672561 13 6 0 2.389258 0.674128 -0.672428 14 6 0 1.271884 1.310882 0.046615 15 6 0 1.030066 0.761320 1.439724 16 1 0 1.254597 -2.420143 0.013580 17 1 0 0.034187 -1.140438 1.797800 18 1 0 1.799682 -1.148116 2.156611 19 1 0 3.076364 1.287710 -1.266465 20 1 0 1.254556 2.420348 0.013841 21 1 0 1.798922 1.148392 2.157033 22 1 0 0.033609 1.140064 1.797467 23 1 0 3.076316 -1.287335 -1.266717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505074 0.000000 3 C 2.393968 1.519827 0.000000 4 C 2.280443 2.393982 1.505067 0.000000 5 O 1.405194 2.398175 2.398168 1.405209 0.000000 6 H 2.207793 1.106630 2.253986 3.264945 3.262954 7 H 3.265023 2.254039 1.106613 2.207815 3.263023 8 O 3.405168 3.604400 2.501589 1.221275 2.228588 9 O 1.221274 2.501561 3.604377 3.405187 2.228604 10 C 2.927787 2.654133 3.059264 3.470600 3.345491 11 C 2.639183 1.785926 2.678462 3.597787 3.538336 12 C 3.792458 2.501125 2.881821 4.178223 4.545668 13 C 4.178189 2.881787 2.501323 3.792646 4.545741 14 C 3.597904 2.678564 1.786264 2.639532 3.538561 15 C 3.470336 3.059084 2.654138 2.927779 3.345322 16 H 2.909897 2.351730 3.589942 4.416615 4.069560 17 H 2.450218 2.791690 3.355642 3.347453 2.797046 18 H 3.947277 3.671198 4.119279 4.562762 4.404270 19 H 5.152842 3.785491 3.227540 4.547585 5.463242 20 H 4.416737 3.590016 2.351988 2.910262 4.069810 21 H 4.562483 4.119240 3.671282 3.947142 4.403944 22 H 3.346737 3.355058 2.791286 2.449779 2.796409 23 H 4.547341 3.227301 3.785472 5.152818 5.463109 6 7 8 9 10 6 H 0.000000 7 H 2.537106 0.000000 8 O 4.447409 2.922159 0.000000 9 O 2.922124 4.447489 4.430597 0.000000 10 C 3.557346 4.064235 4.336257 3.472045 0.000000 11 C 2.337380 3.480591 4.693480 3.226841 1.517021 12 C 2.735281 3.301805 5.168403 4.553902 2.513124 13 C 3.301847 2.735416 4.554205 5.168266 2.892760 14 C 3.480731 2.337601 3.227277 4.693516 2.508561 15 C 4.064137 3.557307 3.472172 4.335913 1.522615 16 H 2.572264 4.347119 5.566117 3.087737 2.199049 17 H 3.738817 4.445850 4.194285 2.735949 1.124430 18 H 4.459585 5.070907 5.354683 4.300699 1.120488 19 H 4.026542 3.111297 5.173419 6.178253 3.963306 20 H 4.347212 2.572446 3.088268 5.566183 3.493728 21 H 5.071026 4.459657 4.300607 5.354288 2.179955 22 H 4.445312 3.738433 2.735787 4.193553 2.176390 23 H 3.111083 4.026449 6.178333 5.173044 3.433258 11 12 13 14 15 11 C 0.000000 12 C 1.473451 0.000000 13 C 2.388461 1.347963 0.000000 14 C 2.621546 2.388474 1.473433 0.000000 15 C 2.508571 2.892885 2.513204 1.516986 0.000000 16 H 1.110099 2.192671 3.366390 3.731212 3.493710 17 H 2.151316 3.444807 3.865363 3.256918 2.176391 18 H 2.181296 2.928607 3.416378 3.282883 2.179950 19 H 3.425125 2.161600 1.096119 2.231785 3.433348 20 H 3.731194 3.366398 2.192669 1.110085 2.199071 21 H 3.283225 3.416957 2.929040 2.181292 1.120489 22 H 3.256611 3.865267 3.444788 2.151276 1.124435 23 H 2.231809 1.096117 2.161612 3.425135 3.963452 16 17 18 19 20 16 H 0.000000 17 H 2.512068 0.000000 18 H 2.551030 1.801604 0.000000 19 H 4.324989 4.953833 4.390969 0.000000 20 H 4.840492 4.165454 4.197924 2.498207 0.000000 21 H 4.198229 2.912401 2.296508 3.656721 2.550977 22 H 4.165110 2.280501 2.912690 4.320630 2.512203 23 H 2.498215 4.320578 3.656276 2.575045 4.324992 21 22 23 21 H 0.000000 22 H 1.801580 0.000000 23 H 4.391647 4.953742 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2509171 0.9068108 0.6858648 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.6188718790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exoo_IRC_100.chk" B after Tr= 0.000177 0.000000 0.000149 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.113393060689 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.53D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.06D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.89D-04 Max=4.22D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.96D-05 Max=5.88D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.82D-05 Max=1.46D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.14D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.74D-07 Max=5.46D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.66D-08 Max=8.24D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.58D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.60D-09 Max=2.21D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006381299 -0.000134350 0.005211561 2 6 0.038570405 -0.010760007 0.039443462 3 6 0.038582084 0.010759392 0.039447594 4 6 0.006388197 0.000133850 0.005210947 5 8 0.001137432 0.000001437 -0.010042324 6 1 -0.000576704 0.002041980 0.000862956 7 1 -0.000576092 -0.002043113 0.000862060 8 8 -0.002247651 -0.001975761 -0.002568007 9 8 -0.002255865 0.001972364 -0.002564139 10 6 -0.001540330 0.000070030 -0.006006529 11 6 -0.045166183 0.014838756 -0.031232286 12 6 0.001208485 0.001685930 -0.001843522 13 6 0.001202714 -0.001681421 -0.001844817 14 6 -0.045183135 -0.014838319 -0.031238933 15 6 -0.001529503 -0.000070006 -0.005993722 16 1 -0.001121842 0.000858498 -0.000942945 17 1 0.000555625 -0.000010517 0.001238224 18 1 0.001321550 -0.000485877 -0.002541789 19 1 0.002045394 0.000834583 0.003392324 20 1 -0.001123775 -0.000858415 -0.000943371 21 1 0.001324911 0.000484767 -0.002541007 22 1 0.000556642 0.000010854 0.001241753 23 1 0.002046344 -0.000834655 0.003392514 ------------------------------------------------------------------- Cartesian Forces: Max 0.045183135 RMS 0.013843720 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= -0.0026645275 Current lowest Hessian eigenvalue = 0.0002869933 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005540 at pt 28 Maximum DWI gradient std dev = 0.001350645 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 = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 2.65321 # 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 -1.345474 -1.140340 -0.223586 2 6 0 -0.080103 -0.763431 -0.951264 3 6 0 -0.080273 0.763539 -0.951272 4 6 0 -1.345722 1.140196 -0.223611 5 8 0 -2.007401 -0.000148 0.260854 6 1 0 0.036854 -1.260205 -1.935147 7 1 0 0.036726 1.260416 -1.935079 8 8 0 -1.826197 2.214639 0.102060 9 8 0 -1.825649 -2.214911 0.102098 10 6 0 1.029788 -0.761265 1.437471 11 6 0 1.256426 -1.305572 0.035656 12 6 0 2.389564 -0.673292 -0.673112 13 6 0 2.389575 0.673587 -0.672980 14 6 0 1.256469 1.305790 0.035871 15 6 0 1.029507 0.761291 1.437522 16 1 0 1.249804 -2.416650 0.009570 17 1 0 0.036530 -1.140578 1.802905 18 1 0 1.805267 -1.150108 2.145896 19 1 0 3.084754 1.291259 -1.252441 20 1 0 1.249755 2.416855 0.009829 21 1 0 1.804521 1.150380 2.146321 22 1 0 0.035955 1.140206 1.802587 23 1 0 3.084710 -1.290884 -1.252692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507561 0.000000 3 C 2.398961 1.526970 0.000000 4 C 2.280536 2.398972 1.507555 0.000000 5 O 1.404588 2.401314 2.401310 1.404604 0.000000 6 H 2.203324 1.108372 2.253279 3.256194 3.254096 7 H 3.256273 2.253330 1.108355 2.203347 3.254166 8 O 3.404853 3.609327 2.502689 1.221207 2.227854 9 O 1.221205 2.502658 3.609306 3.404873 2.227871 10 C 2.923128 2.633993 3.043576 3.466670 3.344883 11 C 2.619998 1.747638 2.653678 3.580527 3.522415 12 C 3.790872 2.486915 2.870879 4.176500 4.545186 13 C 4.176467 2.870849 2.487105 3.791056 4.545258 14 C 3.580640 2.653778 1.747961 2.620335 3.522633 15 C 3.466412 3.043405 2.634000 2.923123 3.344719 16 H 2.901517 2.329161 3.578537 4.409341 4.063498 17 H 2.452876 2.782318 3.350343 3.349526 2.802884 18 H 3.942298 3.646442 4.099970 4.559473 4.405931 19 H 5.157337 3.785337 3.222822 4.550871 5.466976 20 H 4.409460 3.578609 2.329409 2.901871 4.063741 21 H 4.559203 4.099941 3.646529 3.942171 4.405616 22 H 3.348823 3.349776 2.781929 2.452450 2.802259 23 H 4.550632 3.222593 3.785316 5.157314 5.466846 6 7 8 9 10 6 H 0.000000 7 H 2.520621 0.000000 8 O 4.437986 2.920781 0.000000 9 O 2.920744 4.438066 4.429550 0.000000 10 C 3.550973 4.055547 4.335433 3.471286 0.000000 11 C 2.318076 3.457709 4.679622 3.214109 1.520763 12 C 2.733577 3.296609 5.168528 4.554729 2.512228 13 C 3.296652 2.733708 4.555027 5.168392 2.891682 14 C 3.457847 2.318291 3.214533 4.679655 2.507705 15 C 4.055453 3.550940 3.471415 4.335095 1.522556 16 H 2.567204 4.332901 5.560502 3.083451 2.197182 17 H 3.739966 4.442668 4.197631 2.741285 1.124269 18 H 4.449080 5.058924 5.355961 4.300519 1.120014 19 H 4.033082 3.123686 5.177330 6.183854 3.958707 20 H 4.332994 2.567383 3.083972 5.560565 3.490988 21 H 5.059046 4.449160 4.300438 5.355573 2.181070 22 H 4.442143 3.739598 2.741133 4.196909 2.176374 23 H 3.123477 4.032987 6.183935 5.176959 3.426394 11 12 13 14 15 11 C 0.000000 12 C 1.478557 0.000000 13 C 2.388150 1.346879 0.000000 14 C 2.611362 2.388164 1.478540 0.000000 15 C 2.507717 2.891809 2.512309 1.520729 0.000000 16 H 1.111404 2.191895 3.363706 3.722540 3.490972 17 H 2.153727 3.447577 3.867561 3.255055 2.176376 18 H 2.185980 2.918144 3.407835 3.284025 2.181065 19 H 3.427171 2.162954 1.095703 2.236645 3.426486 20 H 3.722523 3.363716 2.191895 1.111391 2.197206 21 H 3.284359 3.408410 2.918574 2.185980 1.120015 22 H 3.254754 3.867471 3.447563 2.153685 1.124275 23 H 2.236667 1.095701 2.162966 3.427181 3.958855 16 17 18 19 20 16 H 0.000000 17 H 2.513254 0.000000 18 H 2.544908 1.801712 0.000000 19 H 4.325309 4.953851 4.375620 0.000000 20 H 4.833506 4.164418 4.194592 2.495498 0.000000 21 H 4.194892 2.914141 2.300489 3.634614 2.544862 22 H 4.164081 2.280784 2.914423 4.318702 2.513390 23 H 2.495503 4.318642 3.634170 2.582142 4.325314 21 22 23 21 H 0.000000 22 H 1.801689 0.000000 23 H 4.376293 4.953769 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2550829 0.9099847 0.6870369 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.0604976371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exoo_IRC_100.chk" B after Tr= 0.000192 0.000000 0.000157 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.122369425627 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.76D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.19D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.86D-04 Max=4.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.83D-05 Max=5.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.07D-06 Max=2.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.74D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=9.34D-08 Max=8.43D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.52D-08 Max=9.59D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006933821 -0.000126398 0.005884608 2 6 0.037156382 -0.009857086 0.039072134 3 6 0.037176731 0.009860513 0.039083214 4 6 0.006941795 0.000126263 0.005884880 5 8 0.001052244 0.000001595 -0.010662499 6 1 -0.000366869 0.002024245 0.001033293 7 1 -0.000366111 -0.002025187 0.001032788 8 8 -0.002323671 -0.002063133 -0.002872321 9 8 -0.002332271 0.002059673 -0.002868170 10 6 -0.001709880 0.000089066 -0.006739393 11 6 -0.043628552 0.014466643 -0.030697800 12 6 0.000681710 0.001345262 -0.001380114 13 6 0.000675113 -0.001340792 -0.001381350 14 6 -0.043656369 -0.014470839 -0.030711794 15 6 -0.001699656 -0.000089017 -0.006727599 16 1 -0.001206134 0.000862261 -0.001006003 17 1 0.000603587 -0.000053114 0.001238396 18 1 0.001369462 -0.000473300 -0.002694709 19 1 0.001964135 0.000837995 0.003485513 20 1 -0.001208169 -0.000862431 -0.001006480 21 1 0.001372929 0.000472350 -0.002694274 22 1 0.000604626 0.000053431 0.001242086 23 1 0.001965147 -0.000837999 0.003485592 ------------------------------------------------------------------- Cartesian Forces: Max 0.043656369 RMS 0.013523369 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 = 0.000006939 at pt 19 Maximum DWI gradient std dev = 0.001363030 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 2.91855 # 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 -1.342920 -1.140388 -0.221371 2 6 0 -0.067212 -0.766762 -0.937475 3 6 0 -0.067373 0.766871 -0.937477 4 6 0 -1.343165 1.140244 -0.221395 5 8 0 -2.007137 -0.000148 0.257925 6 1 0 0.035678 -1.251791 -1.930722 7 1 0 0.035554 1.251998 -1.930655 8 8 0 -1.826829 2.214079 0.101253 9 8 0 -1.826283 -2.214352 0.101292 10 6 0 1.029158 -0.761229 1.434944 11 6 0 1.241245 -1.300531 0.024892 12 6 0 2.389716 -0.672846 -0.673513 13 6 0 2.389725 0.673142 -0.673381 14 6 0 1.241277 1.300747 0.025101 15 6 0 1.028880 0.761254 1.434999 16 1 0 1.244552 -2.413095 0.005188 17 1 0 0.039150 -1.140909 1.808152 18 1 0 1.811228 -1.152089 2.134249 19 1 0 3.093067 1.294929 -1.237598 20 1 0 1.244493 2.413299 0.005444 21 1 0 1.810497 1.152358 2.134675 22 1 0 0.038580 1.140538 1.807850 23 1 0 3.093027 -1.294554 -1.237849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509911 0.000000 3 C 2.403636 1.533633 0.000000 4 C 2.280632 2.403643 1.509909 0.000000 5 O 1.403943 2.404160 2.404161 1.403959 0.000000 6 H 2.198824 1.110126 2.252144 3.247282 3.244977 7 H 3.247361 2.252190 1.110110 2.198846 3.245048 8 O 3.404512 3.613948 2.503808 1.221128 2.227074 9 O 1.221126 2.503774 3.613931 3.404533 2.227093 10 C 2.917858 2.613510 3.027516 3.462221 3.344204 11 C 2.600808 1.709714 2.629218 3.563315 3.506748 12 C 3.788878 2.472851 2.860026 4.174459 4.544492 13 C 4.174427 2.860001 2.473027 3.789056 4.544562 14 C 3.563419 2.629313 1.710013 2.601127 3.506954 15 C 3.461970 3.027356 2.613513 2.917855 3.344045 16 H 2.892425 2.306459 3.566784 4.401572 4.057051 17 H 2.455419 2.773043 3.345064 3.351644 2.809240 18 H 3.936716 3.621120 4.080081 4.555661 4.407660 19 H 5.161537 3.785235 3.218275 4.553762 5.470456 20 H 4.401686 3.566855 2.306690 2.892767 4.057286 21 H 4.555400 4.080064 3.621204 3.936598 4.407356 22 H 3.350955 3.344517 2.772666 2.455006 2.808627 23 H 4.553529 3.218059 3.785212 5.161514 5.470329 6 7 8 9 10 6 H 0.000000 7 H 2.503789 0.000000 8 O 4.428330 2.919370 0.000000 9 O 2.919333 4.428411 4.428431 0.000000 10 C 3.543355 4.045688 4.334496 3.470409 0.000000 11 C 2.297868 3.434132 4.665983 3.201661 1.524492 12 C 2.730796 3.290518 5.168544 4.555350 2.510881 13 C 3.290564 2.730922 4.555642 5.168410 2.890259 14 C 3.434263 2.298070 3.202070 4.666010 2.506869 15 C 4.045601 3.543326 3.470541 4.334162 1.522483 16 H 2.560811 4.317647 5.554579 3.078759 2.195282 17 H 3.740520 4.438998 4.201348 2.746906 1.124081 18 H 4.436949 5.045404 5.357203 4.300326 1.119568 19 H 4.039038 3.135372 5.180997 6.189320 3.953478 20 H 4.317737 2.560983 3.079268 5.554638 3.488189 21 H 5.045530 4.437033 4.300256 5.356823 2.182184 22 H 4.438487 3.740168 2.746765 4.200635 2.176470 23 H 3.135170 4.038942 6.189401 5.180631 3.418745 11 12 13 14 15 11 C 0.000000 12 C 1.483490 0.000000 13 C 2.387881 1.345988 0.000000 14 C 2.601277 2.387894 1.483475 0.000000 15 C 2.506882 2.890387 2.510962 1.524460 0.000000 16 H 1.112744 2.191005 3.361062 3.713897 3.488176 17 H 2.156509 3.450059 3.869624 3.253623 2.176473 18 H 2.190046 2.906519 3.398370 3.284776 2.182178 19 H 3.429218 2.164493 1.095285 2.241332 3.418837 20 H 3.713882 3.361072 2.191005 1.112730 2.195306 21 H 3.285102 3.398938 2.906945 2.190053 1.119568 22 H 3.253331 3.869543 3.450051 2.156465 1.124086 23 H 2.241350 1.095282 2.164506 3.429228 3.953627 16 17 18 19 20 16 H 0.000000 17 H 2.514385 0.000000 18 H 2.538535 1.801867 0.000000 19 H 4.325618 4.953414 4.358941 0.000000 20 H 4.826394 4.163532 4.191061 2.492615 0.000000 21 H 4.191356 2.916052 2.304447 3.610753 2.538495 22 H 4.163204 2.281446 2.916326 4.316073 2.514521 23 H 2.492617 4.316005 3.610312 2.589483 4.325624 21 22 23 21 H 0.000000 22 H 1.801845 0.000000 23 H 4.359608 4.953343 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2594266 0.9132461 0.6882160 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.5236523000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exoo_IRC_100.chk" B after Tr= 0.000209 0.000000 0.000165 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.131011217265 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.28D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.84D-04 Max=5.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.73D-05 Max=5.43D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.77D-05 Max=1.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=2.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.44D-07 Max=4.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=9.11D-08 Max=8.58D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.47D-08 Max=7.89D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=1.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007308829 -0.000129854 0.006465984 2 6 0.034243138 -0.008616461 0.037387743 3 6 0.034272526 0.008624401 0.037406538 4 6 0.007318018 0.000130230 0.006467452 5 8 0.000929021 0.000001853 -0.011130647 6 1 -0.000202277 0.001970859 0.001136688 7 1 -0.000201322 -0.001971493 0.001136690 8 8 -0.002374415 -0.002099429 -0.003133461 9 8 -0.002383265 0.002096048 -0.003129029 10 6 -0.001784261 0.000099359 -0.007312720 11 6 -0.040517655 0.013422553 -0.028993040 12 6 0.000221266 0.001043810 -0.000898340 13 6 0.000213463 -0.001039441 -0.000899636 14 6 -0.040557425 -0.013432240 -0.029015023 15 6 -0.001774928 -0.000099374 -0.007302548 16 1 -0.001251252 0.000822095 -0.001045549 17 1 0.000646344 -0.000095780 0.001212033 18 1 0.001393269 -0.000442929 -0.002788749 19 1 0.001854482 0.000823395 0.003527385 20 1 -0.001253483 -0.000822604 -0.001046130 21 1 0.001396855 0.000442189 -0.002788855 22 1 0.000647446 0.000096089 0.001215877 23 1 0.001855625 -0.000823274 0.003527338 ------------------------------------------------------------------- Cartesian Forces: Max 0.040557425 RMS 0.012722569 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 = 0.000008428 at pt 19 Maximum DWI gradient std dev = 0.001560238 at pt 17 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 = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 3.18388 # 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 -1.340055 -1.140444 -0.218768 2 6 0 -0.054704 -0.769814 -0.923491 3 6 0 -0.054852 0.769928 -0.923485 4 6 0 -1.340296 1.140301 -0.218792 5 8 0 -2.006898 -0.000147 0.254647 6 1 0 0.035040 -1.243030 -1.925626 7 1 0 0.034921 1.243235 -1.925558 8 8 0 -1.827525 2.213473 0.100311 9 8 0 -1.826982 -2.213747 0.100352 10 6 0 1.028472 -0.761187 1.432025 11 6 0 1.226357 -1.295622 0.014148 12 6 0 2.389717 -0.672475 -0.673752 13 6 0 2.389723 0.672773 -0.673621 14 6 0 1.226371 1.295833 0.014347 15 6 0 1.028198 0.761213 1.432083 16 1 0 1.238770 -2.409551 0.000330 17 1 0 0.042159 -1.141465 1.813643 18 1 0 1.817739 -1.154045 2.121398 19 1 0 3.101517 1.298797 -1.221501 20 1 0 1.238701 2.409752 0.000583 21 1 0 1.817025 1.154311 2.121822 22 1 0 0.041594 1.141095 1.813359 23 1 0 3.101484 -1.298421 -1.221753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511994 0.000000 3 C 2.407881 1.539741 0.000000 4 C 2.280745 2.407880 1.511997 0.000000 5 O 1.403238 2.406544 2.406551 1.403255 0.000000 6 H 2.194259 1.111873 2.250414 3.238070 3.235407 7 H 3.238150 2.250453 1.111859 2.194281 3.235478 8 O 3.404144 3.618158 2.504866 1.221032 2.226232 9 O 1.221030 2.504828 3.618148 3.404166 2.226252 10 C 2.911850 2.592643 3.011034 3.457154 3.343481 11 C 2.581627 1.672352 2.605215 3.546222 3.491422 12 C 3.786450 2.459073 2.849352 4.172067 4.543585 13 C 4.172036 2.849336 2.459231 3.786620 4.543652 14 C 3.546312 2.605301 1.672614 2.581923 3.491609 15 C 3.456910 3.010888 2.592638 2.911848 3.343326 16 H 2.882529 2.283694 3.554712 4.393296 4.050218 17 H 2.457888 2.763948 3.339865 3.353868 2.816329 18 H 3.930423 3.595139 4.059505 4.551230 4.409545 19 H 5.165552 3.785458 3.214216 4.556342 5.473771 20 H 4.393402 3.554778 2.283901 2.882856 4.050441 21 H 4.550979 4.059502 3.595214 3.930311 4.409252 22 H 3.353195 3.339340 2.763581 2.457490 2.815730 23 H 4.556117 3.214017 3.785431 5.165530 5.473649 6 7 8 9 10 6 H 0.000000 7 H 2.486265 0.000000 8 O 4.418256 2.917913 0.000000 9 O 2.917877 4.418339 4.427219 0.000000 10 C 3.534529 4.034627 4.333449 3.469423 0.000000 11 C 2.276999 3.409952 4.652673 3.189555 1.528120 12 C 2.727127 3.283599 5.168462 4.555799 2.509014 13 C 3.283648 2.727244 4.556085 5.168329 2.888423 14 C 3.410072 2.277180 3.189943 4.652688 2.506054 15 C 4.034546 3.534501 3.469557 4.333121 1.522400 16 H 2.553242 4.301296 5.548380 3.073626 2.193417 17 H 3.740654 4.434914 4.205571 2.752970 1.123857 18 H 4.423159 5.030233 5.358444 4.300184 1.119158 19 H 4.044744 3.146870 5.184523 6.194785 3.947436 20 H 4.301382 2.553402 3.074120 5.548432 3.485409 21 H 5.030362 4.423243 4.300125 5.358072 2.183293 22 H 4.434422 3.740317 2.752841 4.204870 2.176700 23 H 3.146678 4.044646 6.194867 5.184164 3.410063 11 12 13 14 15 11 C 0.000000 12 C 1.488262 0.000000 13 C 2.387682 1.345248 0.000000 14 C 2.591455 2.387695 1.488251 0.000000 15 C 2.506068 2.888553 2.509095 1.528092 0.000000 16 H 1.114084 2.190091 3.358515 3.705432 3.485399 17 H 2.159692 3.452261 3.871562 3.252728 2.176704 18 H 2.193235 2.893429 3.387707 3.285009 2.183287 19 H 3.431336 2.166241 1.094865 2.245774 3.410155 20 H 3.705419 3.358524 2.190090 1.114072 2.193441 21 H 3.285323 3.388267 2.893849 2.193251 1.119158 22 H 3.252447 3.871490 3.452260 2.159649 1.123863 23 H 2.245787 1.094863 2.166254 3.431347 3.947588 16 17 18 19 20 16 H 0.000000 17 H 2.515557 0.000000 18 H 2.531883 1.802097 0.000000 19 H 4.326031 4.952438 4.340449 0.000000 20 H 4.819303 4.162936 4.187337 2.489537 0.000000 21 H 4.187627 2.918168 2.308356 3.584495 2.531846 22 H 4.162619 2.282560 2.918432 4.312583 2.515693 23 H 2.489538 4.312508 3.584063 2.597218 4.326038 21 22 23 21 H 0.000000 22 H 1.802076 0.000000 23 H 4.341108 4.952380 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2639759 0.9165994 0.6893921 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0096559744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exoo_IRC_100.chk" B after Tr= 0.000231 0.000000 0.000175 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.138985758899 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.33D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.66D-05 Max=5.59D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.76D-05 Max=1.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.98D-06 Max=2.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.35D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.92D-08 Max=8.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.43D-08 Max=7.75D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=1.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007429726 -0.000150837 0.006921941 2 6 0.029577980 -0.006960635 0.034109605 3 6 0.029614286 0.006972504 0.034135025 4 6 0.007440142 0.000151856 0.006924912 5 8 0.000725418 0.000002194 -0.011383787 6 1 -0.000092899 0.001868449 0.001158386 7 1 -0.000091742 -0.001868656 0.001158948 8 8 -0.002404140 -0.002061850 -0.003328969 9 8 -0.002413070 0.002058763 -0.003324275 10 6 -0.001721645 0.000094073 -0.007662999 11 6 -0.035542100 0.011583055 -0.025924720 12 6 -0.000141674 0.000768240 -0.000386101 13 6 -0.000151062 -0.000764040 -0.000387610 14 6 -0.035592321 -0.011598108 -0.025953444 15 6 -0.001713494 -0.000094276 -0.007655029 16 1 -0.001245033 0.000727320 -0.001054006 17 1 0.000681763 -0.000137008 0.001152848 18 1 0.001385788 -0.000388300 -0.002800453 19 1 0.001713898 0.000781631 0.003499554 20 1 -0.001247539 -0.000728198 -0.001054723 21 1 0.001389489 0.000387814 -0.002801293 22 1 0.000682972 0.000137326 0.001156811 23 1 0.001715255 -0.000781318 0.003499378 ------------------------------------------------------------------- Cartesian Forces: Max 0.035592321 RMS 0.011355084 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 = 0.000009801 at pt 19 Maximum DWI gradient std dev = 0.001993881 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 3.44920 # 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 -1.336783 -1.140523 -0.215610 2 6 0 -0.042810 -0.772493 -0.909271 3 6 0 -0.042941 0.772613 -0.909252 4 6 0 -1.337020 1.140380 -0.215632 5 8 0 -2.006716 -0.000147 0.250843 6 1 0 0.034713 -1.233677 -1.919904 7 1 0 0.034600 1.233883 -1.919832 8 8 0 -1.828334 2.212807 0.099179 9 8 0 -1.827794 -2.213082 0.099221 10 6 0 1.027753 -0.761147 1.428574 11 6 0 1.211902 -1.290987 0.003483 12 6 0 2.389582 -0.672167 -0.673784 13 6 0 2.389583 0.672467 -0.673653 14 6 0 1.211891 1.291190 0.003668 15 6 0 1.027482 0.761172 1.428635 16 1 0 1.232335 -2.406147 -0.005193 17 1 0 0.045763 -1.142321 1.819537 18 1 0 1.825103 -1.155926 2.106883 19 1 0 3.110448 1.302958 -1.203425 20 1 0 1.232251 2.406342 -0.004944 21 1 0 1.824410 1.156190 2.107300 22 1 0 0.045205 1.141953 1.819274 23 1 0 3.110422 -1.302579 -1.203678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513598 0.000000 3 C 2.411484 1.545106 0.000000 4 C 2.280903 2.411472 1.513605 0.000000 5 O 1.402443 2.408176 2.408193 1.402460 0.000000 6 H 2.189588 1.113589 2.247810 3.228365 3.225085 7 H 3.228447 2.247837 1.113577 2.189607 3.225156 8 O 3.403754 3.621752 2.505738 1.220900 2.225306 9 O 1.220898 2.505697 3.621752 3.403777 2.225328 10 C 2.904875 2.571333 2.994033 3.451285 3.342780 11 C 2.562506 1.635927 2.581890 3.529385 3.476630 12 C 3.783527 2.445823 2.839014 4.169267 4.542465 13 C 4.169238 2.839007 2.445958 3.783688 4.542527 14 C 3.529455 2.581961 1.636139 2.562769 3.476792 15 C 3.451049 2.993904 2.571314 2.904872 3.342628 16 H 2.871662 2.261012 3.542339 4.384487 4.042999 17 H 2.460338 2.755179 3.334836 3.356297 2.824542 18 H 3.923230 3.568375 4.038059 4.546000 4.411751 19 H 5.169549 3.786431 3.211178 4.558742 5.477075 20 H 4.384583 3.542398 2.261185 2.871968 4.043207 21 H 4.545761 4.038072 3.568433 3.923123 4.411471 22 H 3.355644 3.334338 2.754821 2.459958 2.823960 23 H 4.558528 3.211003 3.786398 5.169528 5.476958 6 7 8 9 10 6 H 0.000000 7 H 2.467561 0.000000 8 O 4.407482 2.916372 0.000000 9 O 2.916339 4.407568 4.425889 0.000000 10 C 3.524446 4.022228 4.332312 3.468348 0.000000 11 C 2.255765 3.385284 4.639910 3.177920 1.531511 12 C 2.722778 3.275912 5.168304 4.556118 2.506472 13 C 3.275965 2.722883 4.556396 5.168171 2.886033 14 C 3.385385 2.255914 3.178282 4.639907 2.505265 15 C 4.022155 3.524415 3.468485 4.331989 1.522319 16 H 2.544623 4.283717 5.541961 3.067990 2.191704 17 H 3.740573 4.430502 4.210553 2.759752 1.123588 18 H 4.407557 5.013134 5.359743 4.300225 1.118803 19 H 4.050680 3.158931 5.188080 6.200456 3.940249 20 H 4.283797 2.544764 3.068465 5.542003 3.482783 21 H 5.013268 4.407634 4.300177 5.359381 2.184379 22 H 4.430033 3.740251 2.759638 4.209865 2.177117 23 H 3.158752 4.050580 6.200540 5.187729 3.399913 11 12 13 14 15 11 C 0.000000 12 C 1.492836 0.000000 13 C 2.387592 1.344634 0.000000 14 C 2.582177 2.387607 1.492829 0.000000 15 C 2.505280 2.886164 2.506552 1.531488 0.000000 16 H 1.115382 2.189275 3.356178 3.697404 3.482778 17 H 2.163339 3.454154 3.873364 3.252570 2.177123 18 H 2.195119 2.878327 3.375357 3.284496 2.184373 19 H 3.433606 2.168245 1.094451 2.249828 3.400002 20 H 3.697394 3.356185 2.189272 1.115371 2.191726 21 H 3.284796 3.375905 2.878734 2.195147 1.118802 22 H 3.252304 3.873303 3.454159 2.163298 1.123594 23 H 2.249834 1.094449 2.168258 3.433619 3.940404 16 17 18 19 20 16 H 0.000000 17 H 2.516912 0.000000 18 H 2.524934 1.802444 0.000000 19 H 4.326723 4.950756 4.319300 0.000000 20 H 4.812489 4.162871 4.183424 2.486249 0.000000 21 H 4.183710 2.920538 2.312116 3.554762 2.524896 22 H 4.162568 2.284275 2.920789 4.307940 2.517048 23 H 2.486251 4.307859 3.554344 2.605538 4.326730 21 22 23 21 H 0.000000 22 H 1.802424 0.000000 23 H 4.319948 4.950711 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2687835 0.9200511 0.6905450 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.5206102672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exoo_IRC_100.chk" B after Tr= 0.000263 0.000000 0.000188 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.145915633008 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9969 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.36D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=5.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.61D-05 Max=5.68D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.74D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.94D-06 Max=2.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.33D-07 Max=4.63D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=8.74D-08 Max=8.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.40D-08 Max=7.92D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=1.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007180227 -0.000195490 0.007192304 2 6 0.023042274 -0.004872595 0.028997319 3 6 0.023079880 0.004886220 0.029025613 4 6 0.007191559 0.000197196 0.007196992 5 8 0.000370170 0.000002588 -0.011314357 6 1 -0.000051331 0.001696690 0.001082597 7 1 -0.000050052 -0.001696389 0.001083645 8 8 -0.002418482 -0.001912127 -0.003421432 9 8 -0.002427303 0.001909652 -0.003416555 10 6 -0.001457712 0.000062326 -0.007696013 11 6 -0.028522063 0.008872629 -0.021384817 12 6 -0.000357704 0.000506768 0.000172953 13 6 -0.000368927 -0.000502793 0.000171066 14 6 -0.028577400 -0.008891342 -0.021416297 15 6 -0.001450942 -0.000062865 -0.007690672 16 1 -0.001169108 0.000568683 -0.001019950 17 1 0.000706033 -0.000174058 0.001050232 18 1 0.001334036 -0.000300183 -0.002693276 19 1 0.001535946 0.000697083 0.003371245 20 1 -0.001171903 -0.000569859 -0.001020799 21 1 0.001337803 0.000299963 -0.002694993 22 1 0.000707397 0.000174412 0.001054224 23 1 0.001537600 -0.000696509 0.003370972 ------------------------------------------------------------------- Cartesian Forces: Max 0.029025613 RMS 0.009373829 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 = 0.000010735 at pt 19 Maximum DWI gradient std dev = 0.002864629 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26527 NET REACTION COORDINATE UP TO THIS POINT = 3.71447 # 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 -1.332952 -1.140654 -0.211560 2 6 0 -0.031993 -0.774603 -0.894793 3 6 0 -0.032104 0.774730 -0.894758 4 6 0 -1.333182 1.140513 -0.211579 5 8 0 -2.006698 -0.000145 0.246186 6 1 0 0.034300 -1.223388 -1.913596 7 1 0 0.034196 1.223598 -1.913515 8 8 0 -1.829360 2.212071 0.097749 9 8 0 -1.828823 -2.212347 0.097793 10 6 0 1.027079 -0.761123 1.424328 11 6 0 1.198206 -1.286910 -0.006997 12 6 0 2.389343 -0.671919 -0.673481 13 6 0 2.389337 0.672222 -0.673351 14 6 0 1.198165 1.287103 -0.006830 15 6 0 1.026812 0.761148 1.424392 16 1 0 1.225060 -2.403148 -0.011720 17 1 0 0.050366 -1.143634 1.826088 18 1 0 1.833876 -1.157574 2.089944 19 1 0 3.120471 1.307513 -1.182095 20 1 0 1.224957 2.403334 -0.011477 21 1 0 1.833208 1.157838 2.090347 22 1 0 0.049816 1.143269 1.825852 23 1 0 3.120457 -1.307130 -1.182350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514363 0.000000 3 C 2.414056 1.549334 0.000000 4 C 2.281167 2.414031 1.514376 0.000000 5 O 1.401508 2.408542 2.408569 1.401525 0.000000 6 H 2.184754 1.115241 2.243862 3.217902 3.213510 7 H 3.217986 2.243877 1.115233 2.184769 3.213581 8 O 3.403360 3.624347 2.506222 1.220702 2.224272 9 O 1.220701 2.506178 3.624360 3.403386 2.224296 10 C 2.896536 2.549536 2.976386 3.444306 3.342291 11 C 2.543619 1.601258 2.559716 3.513142 3.462842 12 C 3.780022 2.433596 2.829340 4.165988 4.541172 13 C 4.165958 2.829342 2.433702 3.780170 4.541228 14 C 3.513186 2.559765 1.601407 2.543842 3.462971 15 C 3.444078 2.976275 2.549498 2.896530 3.342142 16 H 2.859589 2.238784 3.529749 4.375166 4.035492 17 H 2.462841 2.747027 3.330154 3.359109 2.834637 18 H 3.914844 3.540732 4.015486 4.539655 4.414645 19 H 5.173822 3.788902 3.210163 4.561230 5.480676 20 H 4.375247 3.529795 2.238915 2.859866 4.035678 21 H 4.539428 4.015515 3.540764 3.914740 4.414378 22 H 3.358482 3.329690 2.746680 2.462481 2.834077 23 H 4.561031 3.210018 3.788864 5.173805 5.480569 6 7 8 9 10 6 H 0.000000 7 H 2.446986 0.000000 8 O 4.395579 2.914636 0.000000 9 O 2.914610 4.395670 4.424418 0.000000 10 C 3.512981 4.008258 4.331159 3.467264 0.000000 11 C 2.234688 3.360414 4.628175 3.167068 1.534415 12 C 2.718130 3.267627 5.168138 4.556391 2.502903 13 C 3.267681 2.718219 4.556659 5.168005 2.882791 14 C 3.360491 2.234795 3.167398 4.628147 2.504538 15 C 4.008194 3.512943 3.467402 4.330841 1.522271 16 H 2.535128 4.264770 5.535495 3.061797 2.190360 17 H 3.740569 4.425910 4.216786 2.767761 1.123252 18 H 4.389890 4.993647 5.361217 4.300764 1.118543 19 H 4.057709 3.172871 5.192018 6.206693 3.931283 20 H 4.264837 2.535240 3.062248 5.535524 3.480587 21 H 4.993782 4.389952 4.300728 5.360866 2.185369 22 H 4.425469 3.740263 2.767667 4.216115 2.177837 23 H 3.172712 4.057609 6.206780 5.191682 3.387496 11 12 13 14 15 11 C 0.000000 12 C 1.497071 0.000000 13 C 2.387681 1.344141 0.000000 14 C 2.574013 2.387697 1.497071 0.000000 15 C 2.504555 2.882922 2.502980 1.534400 0.000000 16 H 1.116570 2.188751 3.354280 3.690352 3.480587 17 H 2.167549 3.455600 3.874960 3.253538 2.177843 18 H 2.194987 2.860230 3.360429 3.282839 2.185362 19 H 3.436130 2.170574 1.094062 2.253203 3.387580 20 H 3.690344 3.354285 2.188746 1.116562 2.190378 21 H 3.283120 3.360958 2.860617 2.195026 1.118541 22 H 3.253292 3.874914 3.455613 2.167514 1.123257 23 H 2.253200 1.094060 2.170587 3.436146 3.931441 16 17 18 19 20 16 H 0.000000 17 H 2.518694 0.000000 18 H 2.517757 1.802976 0.000000 19 H 4.327974 4.948013 4.293974 0.000000 20 H 4.806482 4.163807 4.179332 2.482769 0.000000 21 H 4.179611 2.923205 2.315412 3.519705 2.517716 22 H 4.163525 2.286903 2.923438 4.301586 2.518829 23 H 2.482773 4.301499 3.519313 2.614643 4.327979 21 22 23 21 H 0.000000 22 H 1.802958 0.000000 23 H 4.294603 4.947986 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2739318 0.9235910 0.6916223 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.0569239036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exoo_IRC_100.chk" B after Tr= 0.000314 0.000000 0.000209 Rot= 1.000000 0.000000 0.000019 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.151420756009 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9968 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.38D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=5.55D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.58D-05 Max=5.74D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.90D-06 Max=2.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.29D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.56D-08 Max=8.53D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.37D-08 Max=8.09D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.12D-09 Max=1.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006371376 -0.000267237 0.007157377 2 6 0.014877779 -0.002490165 0.021963482 3 6 0.014907564 0.002501528 0.021987999 4 6 0.006382711 0.000269488 0.007163683 5 8 -0.000258444 0.000002902 -0.010726706 6 1 -0.000092781 0.001425019 0.000896596 7 1 -0.000091602 -0.001424252 0.000897847 8 8 -0.002425620 -0.001584825 -0.003341702 9 8 -0.002434121 0.001583430 -0.003336856 10 6 -0.000891094 -0.000010975 -0.007258792 11 6 -0.019595057 0.005360280 -0.015496240 12 6 -0.000341577 0.000248935 0.000796548 13 6 -0.000354490 -0.000245176 0.000794134 14 6 -0.019645857 -0.005378940 -0.015523529 15 6 -0.000885633 0.000009963 -0.007256125 16 1 -0.000995917 0.000345460 -0.000925641 17 1 0.000711817 -0.000200630 0.000886359 18 1 0.001214167 -0.000167549 -0.002409246 19 1 0.001306211 0.000543011 0.003089626 20 1 -0.000998876 -0.000346705 -0.000926530 21 1 0.001217859 0.000167518 -0.002411820 22 1 0.000713384 0.000201049 0.000890185 23 1 0.001308200 -0.000542129 0.003089349 ------------------------------------------------------------------- Cartesian Forces: Max 0.021987999 RMS 0.006839232 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 = 0.000010613 at pt 19 Maximum DWI gradient std dev = 0.004668208 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26509 NET REACTION COORDINATE UP TO THIS POINT = 3.97956 # 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 -1.328388 -1.140907 -0.205918 2 6 0 -0.023304 -0.775763 -0.880243 3 6 0 -0.023396 0.775897 -0.880192 4 6 0 -1.328610 1.140767 -0.205931 5 8 0 -2.007215 -0.000144 0.240043 6 1 0 0.032817 -1.211807 -1.906833 7 1 0 0.032722 1.212025 -1.906742 8 8 0 -1.830864 2.211299 0.095811 9 8 0 -1.830332 -2.211575 0.095858 10 6 0 1.026751 -0.761166 1.418787 11 6 0 1.186139 -1.284068 -0.017038 12 6 0 2.389137 -0.671749 -0.672472 13 6 0 2.389120 0.672054 -0.672345 14 6 0 1.186061 1.284246 -0.016889 15 6 0 1.026488 0.761189 1.418852 16 1 0 1.216846 -2.401184 -0.019860 17 1 0 0.056838 -1.145730 1.833619 18 1 0 1.845097 -1.158472 2.069497 19 1 0 3.132809 1.312404 -1.155244 20 1 0 1.216715 2.401359 -0.019625 21 1 0 1.844465 1.158736 2.069874 22 1 0 0.056303 1.145370 1.833418 23 1 0 3.132816 -1.312011 -1.155501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513700 0.000000 3 C 2.414909 1.551660 0.000000 4 C 2.281673 2.414872 1.513717 0.000000 5 O 1.400367 2.406767 2.406803 1.400384 0.000000 6 H 2.179683 1.116768 2.237883 3.206423 3.199834 7 H 3.206511 2.237888 1.116764 2.179692 3.199904 8 O 3.403058 3.625258 2.505973 1.220389 2.223147 9 O 1.220389 2.505929 3.625284 3.403087 2.223175 10 C 2.886270 2.527522 2.958154 3.435809 3.342685 11 C 2.525672 1.570429 2.539973 3.498495 3.451385 12 C 3.775947 2.423605 2.821196 4.162273 4.540005 13 C 4.162241 2.821203 2.423679 3.776076 4.540051 14 C 3.498507 2.539997 1.570509 2.525845 3.451476 15 C 3.435591 2.958060 2.527464 2.886258 3.342540 16 H 2.846249 2.218157 3.517416 4.365705 4.028289 17 H 2.465479 2.740135 3.326237 3.362633 2.848186 18 H 3.904975 3.512599 3.991706 4.531720 4.419155 19 H 5.179019 3.794354 3.213274 4.564528 5.485386 20 H 4.365765 3.517445 2.218238 2.846486 4.028445 21 H 4.531510 3.991746 3.512600 3.904871 4.418905 22 H 3.362042 3.325815 2.739806 2.465147 2.847657 23 H 4.564354 3.213164 3.794316 5.179008 5.485295 6 7 8 9 10 6 H 0.000000 7 H 2.423832 0.000000 8 O 4.381957 2.912340 0.000000 9 O 2.912324 4.382056 4.422875 0.000000 10 C 3.500105 3.992583 4.330333 3.466519 0.000000 11 C 2.215107 3.336440 4.618727 3.157865 1.536367 12 C 2.714324 3.259558 5.168234 4.556898 2.497490 13 C 3.259610 2.714391 4.557149 5.168098 2.878021 14 C 3.336487 2.215164 3.158159 4.618670 2.504048 15 C 3.992527 3.500057 3.466658 4.330019 1.522355 16 H 2.525313 4.244732 5.529640 3.055264 2.189863 17 H 3.741112 4.421526 4.225286 2.777994 1.122812 18 H 4.370172 4.971361 5.363160 4.302681 1.118466 19 H 4.067737 3.191452 5.197231 6.214215 3.919287 20 H 4.244778 2.525384 3.055681 5.529647 3.479465 21 H 4.971493 4.370209 4.302658 5.362824 2.186000 22 H 4.421121 3.740828 2.777928 4.224641 2.179121 23 H 3.191322 4.067641 6.214308 5.196918 3.371335 11 12 13 14 15 11 C 0.000000 12 C 1.500577 0.000000 13 C 2.388097 1.343803 0.000000 14 C 2.568314 2.388116 1.500584 0.000000 15 C 2.504066 2.878152 2.497562 1.536360 0.000000 16 H 1.117541 2.188861 3.353320 3.685560 3.479473 17 H 2.172415 3.456120 3.876046 3.256426 2.179127 18 H 2.191718 2.837476 3.341329 3.279361 2.185992 19 H 3.438998 2.173242 1.093761 2.255322 3.371409 20 H 3.685555 3.353324 2.188853 1.117537 2.189876 21 H 3.279617 3.341827 2.837829 2.191764 1.118463 22 H 3.256207 3.876019 3.456141 2.172389 1.122817 23 H 2.255312 1.093760 2.173255 3.439018 3.919448 16 17 18 19 20 16 H 0.000000 17 H 2.521342 0.000000 18 H 2.510865 1.803794 0.000000 19 H 4.330214 4.943413 4.261735 0.000000 20 H 4.802543 4.166734 4.175128 2.479289 0.000000 21 H 4.175395 2.926089 2.317208 3.476325 2.510814 22 H 4.166479 2.291101 2.926296 4.292423 2.521474 23 H 2.479299 4.292334 3.475976 2.624415 4.330217 21 22 23 21 H 0.000000 22 H 1.803778 0.000000 23 H 4.262333 4.943409 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2794876 0.9270833 0.6924512 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.6027183242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exoo_IRC_100.chk" B after Tr= 0.000407 0.000000 0.000245 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.155227579436 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=5.77D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.85D-06 Max=2.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.26D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.28D-08 Max=8.20D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.35D-08 Max=8.24D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.09D-09 Max=1.21D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004700062 -0.000354781 0.006555388 2 6 0.006277294 -0.000328018 0.013440076 3 6 0.006290119 0.000332378 0.013453401 4 6 0.004709372 0.000357026 0.006562472 5 8 -0.001349153 0.000002830 -0.009255882 6 1 -0.000223302 0.001013082 0.000607529 7 1 -0.000222633 -0.001012208 0.000608460 8 8 -0.002432788 -0.000983464 -0.002953732 9 8 -0.002440795 0.000983771 -0.002949399 10 6 0.000118150 -0.000134935 -0.006096916 11 6 -0.009781312 0.001540411 -0.008991859 12 6 0.000058847 -0.000006617 0.001474922 13 6 0.000045334 0.000010386 0.001471929 14 6 -0.009816089 -0.001553877 -0.009007253 15 6 0.000122954 0.000133409 -0.006096180 16 1 -0.000691467 0.000088103 -0.000745777 17 1 0.000683276 -0.000200091 0.000634307 18 1 0.000984996 0.000010104 -0.001865675 19 1 0.000992896 0.000279139 0.002565935 20 1 -0.000694217 -0.000089038 -0.000746475 21 1 0.000988268 -0.000010208 -0.001868722 22 1 0.000685092 0.000200593 0.000637594 23 1 0.000995095 -0.000277997 0.002565858 ------------------------------------------------------------------- Cartesian Forces: Max 0.013453401 RMS 0.004097857 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 = 0.000008367 at pt 33 Maximum DWI gradient std dev = 0.008729951 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26437 NET REACTION COORDINATE UP TO THIS POINT = 4.24392 # 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 -1.323555 -1.141412 -0.197596 2 6 0 -0.018958 -0.775533 -0.866962 3 6 0 -0.019043 0.775668 -0.866900 4 6 0 -1.323766 1.141275 -0.197600 5 8 0 -2.009699 -0.000141 0.231545 6 1 0 0.027532 -1.199801 -1.900288 7 1 0 0.027441 1.200028 -1.900187 8 8 0 -1.833559 2.210806 0.093098 9 8 0 -1.833035 -2.211080 0.093149 10 6 0 1.028033 -0.761414 1.411363 11 6 0 1.178000 -1.283955 -0.026013 12 6 0 2.389693 -0.671707 -0.669683 13 6 0 2.389658 0.672018 -0.669560 14 6 0 1.177885 1.284120 -0.025877 15 6 0 1.027777 0.761435 1.411428 16 1 0 1.208798 -2.401630 -0.030231 17 1 0 0.066846 -1.149041 1.841813 18 1 0 1.860136 -1.157202 2.045721 19 1 0 3.149510 1.316486 -1.120560 20 1 0 1.208626 2.401794 -0.030004 21 1 0 1.859558 1.157463 2.046055 22 1 0 0.066338 1.148691 1.841661 23 1 0 3.149553 -1.316071 -1.120814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511255 0.000000 3 C 2.413486 1.551201 0.000000 4 C 2.282687 2.413446 1.511269 0.000000 5 O 1.399091 2.402291 2.402327 1.399107 0.000000 6 H 2.174397 1.118001 2.229918 3.194649 3.183426 7 H 3.194737 2.229921 1.118000 2.174400 3.183493 8 O 3.403230 3.623908 2.504733 1.219955 2.222269 9 O 1.219956 2.504693 3.623938 3.403259 2.222299 10 C 2.874563 2.507419 2.940998 3.426360 3.346539 11 C 2.511480 1.548676 2.526272 3.488555 3.446149 12 C 3.772492 2.418945 2.817054 4.159272 4.540690 13 C 4.159234 2.817056 2.418993 3.772594 4.540720 14 C 3.488538 2.526268 1.548703 2.511604 3.446199 15 C 3.426156 2.940915 2.507352 2.874544 3.346398 16 H 2.833544 2.202656 3.507539 4.358218 4.024226 17 H 2.468291 2.735750 3.324004 3.367276 2.867921 18 H 3.894690 3.487175 3.968711 4.522468 4.427827 19 H 5.186659 3.805265 3.224369 4.570859 5.493554 20 H 4.358249 3.507545 2.202693 2.833727 4.024341 21 H 4.522279 3.968749 3.487151 3.894587 4.427601 22 H 3.366741 3.323636 2.735460 2.468002 2.867442 23 H 4.570725 3.224296 3.805239 5.186662 5.493490 6 7 8 9 10 6 H 0.000000 7 H 2.399829 0.000000 8 O 4.366862 2.908294 0.000000 9 O 2.908296 4.366969 4.421886 0.000000 10 C 3.487150 3.976783 4.331353 3.467698 0.000000 11 C 2.200810 3.317603 4.614870 3.152791 1.536746 12 C 2.715341 3.255421 5.169774 4.558839 2.488557 13 C 3.255463 2.715384 4.559065 5.169634 2.870364 14 C 3.317618 2.200825 3.153046 4.614784 2.504461 15 C 3.976731 3.487094 3.467839 4.331045 1.522849 16 H 2.517319 4.226615 5.526817 3.050292 2.191158 17 H 3.742651 4.418398 4.237701 2.792006 1.122240 18 H 4.351004 4.948282 5.366525 4.308446 1.118684 19 H 4.084902 3.220047 5.206126 6.224353 3.902431 20 H 4.226634 2.517345 3.050659 5.526796 3.480810 21 H 4.948397 4.351011 4.308443 5.366206 2.185489 22 H 4.418043 3.742402 2.791983 4.237095 2.181402 23 H 3.219956 4.084821 6.224456 5.205856 3.349688 11 12 13 14 15 11 C 0.000000 12 C 1.502451 0.000000 13 C 2.389163 1.343725 0.000000 14 C 2.568076 2.389189 1.502461 0.000000 15 C 2.504481 2.870493 2.488619 1.536742 0.000000 16 H 1.118106 2.189987 3.354174 3.685882 3.480823 17 H 2.177530 3.454139 3.875397 3.262353 2.181407 18 H 2.184825 2.808835 3.316503 3.273689 2.185479 19 H 3.441973 2.175666 1.093670 2.255368 3.349745 20 H 3.685879 3.354179 2.189976 1.118104 2.191166 21 H 3.273914 3.316947 2.809133 2.184862 1.118683 22 H 3.262172 3.875393 3.454166 2.177516 1.122244 23 H 2.255359 1.093670 2.175677 3.441999 3.902591 16 17 18 19 20 16 H 0.000000 17 H 2.525387 0.000000 18 H 2.506475 1.804864 0.000000 19 H 4.333539 4.935311 4.219829 0.000000 20 H 4.803424 4.173223 4.171277 2.476740 0.000000 21 H 4.171522 2.928394 2.314666 3.422969 2.506410 22 H 4.173005 2.297732 2.928565 4.278885 2.525513 23 H 2.476760 4.278801 3.422687 2.632557 4.333542 21 22 23 21 H 0.000000 22 H 1.804852 0.000000 23 H 4.220370 4.935335 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2850874 0.9297005 0.6924136 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.0512666236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exoo_IRC_100.chk" B after Tr= 0.000568 0.000000 0.000299 Rot= 1.000000 0.000000 0.000019 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.157412358743 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=5.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.55D-05 Max=5.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.72D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.23D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.76D-08 Max=7.43D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.31D-08 Max=8.34D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.06D-09 Max=1.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001998217 -0.000384977 0.004900909 2 6 0.000436771 0.000512621 0.005562658 3 6 0.000434744 -0.000515870 0.005564283 4 6 0.002002641 0.000386176 0.004906439 5 8 -0.002885360 0.000001786 -0.006496992 6 1 -0.000363442 0.000478159 0.000300010 7 1 -0.000363593 -0.000477938 0.000300189 8 8 -0.002395566 -0.000156276 -0.002068629 9 8 -0.002403059 0.000158518 -0.002065664 10 6 0.001516922 -0.000247642 -0.004001208 11 6 -0.002209673 -0.001008427 -0.003924925 12 6 0.000975126 -0.000203854 0.001988607 13 6 0.000963908 0.000208232 0.001985260 14 6 -0.002225354 0.001002990 -0.003928014 15 6 0.001522375 0.000245813 -0.004000603 16 1 -0.000281593 -0.000084947 -0.000476441 17 1 0.000585385 -0.000136103 0.000297403 18 1 0.000627042 0.000152287 -0.001059851 19 1 0.000564740 -0.000077801 0.001727797 20 1 -0.000283546 0.000084575 -0.000476660 21 1 0.000629299 -0.000152926 -0.001062410 22 1 0.000587416 0.000136605 0.000299608 23 1 0.000566599 0.000078997 0.001728233 ------------------------------------------------------------------- Cartesian Forces: Max 0.006496992 RMS 0.002054701 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 = 0.000003449 at pt 33 Maximum DWI gradient std dev = 0.016799586 at pt 36 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 = 0.26177 NET REACTION COORDINATE UP TO THIS POINT = 4.50569 # 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 -1.321619 -1.142089 -0.187858 2 6 0 -0.019819 -0.774776 -0.857813 3 6 0 -0.019912 0.774899 -0.857752 4 6 0 -1.321825 1.141952 -0.187853 5 8 0 -2.017116 -0.000139 0.221593 6 1 0 0.016113 -1.192072 -1.895151 7 1 0 0.016011 1.192291 -1.895052 8 8 0 -1.838505 2.211259 0.090127 9 8 0 -1.837997 -2.211528 0.090182 10 6 0 1.033846 -0.761952 1.403372 11 6 0 1.176097 -1.286853 -0.033403 12 6 0 2.393188 -0.671775 -0.663906 13 6 0 2.393130 0.672100 -0.663793 14 6 0 1.175953 1.287009 -0.033270 15 6 0 1.033606 0.761966 1.403438 16 1 0 1.205058 -2.404647 -0.041367 17 1 0 0.080863 -1.152372 1.847756 18 1 0 1.877691 -1.153621 2.025152 19 1 0 3.169793 1.317028 -1.084364 20 1 0 1.204837 2.404805 -0.041140 21 1 0 1.877186 1.153860 2.025435 22 1 0 0.080404 1.152042 1.847663 23 1 0 3.169886 -1.316580 -1.084599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509450 0.000000 3 C 2.412062 1.549676 0.000000 4 C 2.284041 2.412035 1.509460 0.000000 5 O 1.398362 2.398828 2.398853 1.398373 0.000000 6 H 2.169533 1.118703 2.224067 3.186317 3.167859 7 H 3.186392 2.224074 1.118703 2.169531 3.167914 8 O 3.404319 3.622515 2.503774 1.219693 2.222492 9 O 1.219693 2.503741 3.622534 3.404344 2.222519 10 C 2.867879 2.494661 2.930017 3.421407 3.359364 11 C 2.506671 1.540159 2.522065 3.487486 3.452139 12 C 3.774600 2.422976 2.820194 4.161436 4.548185 13 C 4.161388 2.820180 2.423006 3.774674 4.548195 14 C 3.487446 2.522043 1.540169 2.506756 3.452158 15 C 3.421218 2.929939 2.494604 2.867865 3.359236 16 H 2.828358 2.196221 3.503790 4.357172 4.029045 17 H 2.472000 2.733646 3.323297 3.372708 2.893710 18 H 3.890132 3.472111 3.953634 4.517072 4.444419 19 H 5.198438 3.821073 3.243374 4.583559 5.508582 20 H 4.357174 3.503780 2.196237 2.828487 4.029115 21 H 4.516902 3.953655 3.472083 3.890045 4.444226 22 H 3.372247 3.322992 2.733417 2.471775 2.893305 23 H 4.583472 3.243333 3.821068 5.198462 5.508552 6 7 8 9 10 6 H 0.000000 7 H 2.384364 0.000000 8 O 4.354722 2.901458 0.000000 9 O 2.901475 4.354823 4.422787 0.000000 10 C 3.478655 3.966693 4.337626 3.474654 0.000000 11 C 2.195599 3.310241 4.619510 3.155164 1.536254 12 C 2.727116 3.262121 5.175682 4.565349 2.475799 13 C 3.262145 2.727140 4.565538 5.175540 2.859603 14 C 3.310238 2.195601 3.155380 4.619404 2.506467 15 C 3.966642 3.478608 3.474804 4.337328 1.523918 16 H 2.514049 4.217575 5.530565 3.052013 2.194318 17 H 3.743678 4.417042 4.252911 2.809431 1.121642 18 H 4.340015 4.933270 5.373719 4.320835 1.118968 19 H 4.110798 3.258698 5.221315 6.237645 3.882429 20 H 4.217576 2.514058 3.052314 5.530516 3.484853 21 H 4.933355 4.340008 4.320865 5.373418 2.183694 22 H 4.416748 3.743485 2.809464 4.252364 2.183991 23 H 3.258648 4.110742 6.237758 5.221105 3.325700 11 12 13 14 15 11 C 0.000000 12 C 1.502387 0.000000 13 C 2.390828 1.343875 0.000000 14 C 2.573862 2.390858 1.502396 0.000000 15 C 2.506486 2.859718 2.475848 1.536250 0.000000 16 H 1.118197 2.191359 3.356382 3.691780 3.484866 17 H 2.180913 3.447647 3.870808 3.269260 2.183994 18 H 2.178906 2.780098 3.290799 3.268978 2.183685 19 H 3.443768 2.176060 1.093626 2.254129 3.325740 20 H 3.691778 3.356391 2.191348 1.118197 2.194321 21 H 3.269161 3.291164 2.780331 2.178928 1.118967 22 H 3.269122 3.870821 3.447674 2.180906 1.121646 23 H 2.254128 1.093626 2.176070 3.443798 3.882574 16 17 18 19 20 16 H 0.000000 17 H 2.529979 0.000000 18 H 2.507589 1.805564 0.000000 19 H 4.335768 4.923084 4.176449 0.000000 20 H 4.809452 4.181477 4.169495 2.476415 0.000000 21 H 4.169700 2.928660 2.307481 3.371692 2.507519 22 H 4.181305 2.304414 2.928792 4.262432 2.530087 23 H 2.476443 4.262363 3.371480 2.633608 4.335774 21 22 23 21 H 0.000000 22 H 1.805556 0.000000 23 H 4.176897 4.923125 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2893480 0.9291922 0.6903991 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.1372419112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exoo_IRC_100.chk" B after Tr= 0.000732 0.000000 0.000309 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.158542790973 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.55D-05 Max=5.88D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.71D-05 Max=1.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.69D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.21D-07 Max=4.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.94D-08 Max=6.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.22D-08 Max=8.37D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.00D-09 Max=1.09D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000304182 -0.000213935 0.002400616 2 6 -0.000643675 0.000137566 0.001865330 3 6 -0.000646592 -0.000142082 0.001864386 4 6 -0.000303698 0.000213538 0.002402392 5 8 -0.003506350 0.000000274 -0.003569093 6 1 -0.000291850 0.000117242 0.000140391 7 1 -0.000292190 -0.000117690 0.000140275 8 8 -0.002131655 0.000170019 -0.000968755 9 8 -0.002138699 -0.000167517 -0.000967498 10 6 0.002296379 -0.000190102 -0.001828752 11 6 0.000223140 -0.000852340 -0.001790005 12 6 0.001677180 -0.000193139 0.001683862 13 6 0.001670788 0.000198191 0.001680688 14 6 0.000216042 0.000851279 -0.001790125 15 6 0.002302206 0.000188330 -0.001827750 16 1 -0.000018595 -0.000059402 -0.000237574 17 1 0.000400927 -0.000032100 0.000069128 18 1 0.000337690 0.000094381 -0.000416437 19 1 0.000215162 -0.000206329 0.000866621 20 1 -0.000019736 0.000059331 -0.000237472 21 1 0.000338927 -0.000095389 -0.000417942 22 1 0.000402778 0.000032433 0.000070249 23 1 0.000216006 0.000207443 0.000867466 ------------------------------------------------------------------- Cartesian Forces: Max 0.003569093 RMS 0.001175335 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 = 0.000000164 at pt 76 Maximum DWI gradient std dev = 0.026094735 at pt 36 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 = 0.25994 NET REACTION COORDINATE UP TO THIS POINT = 4.76564 # 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 -1.324618 -1.142418 -0.181269 2 6 0 -0.022351 -0.774479 -0.851259 3 6 0 -0.022453 0.774583 -0.851202 4 6 0 -1.324823 1.142277 -0.181261 5 8 0 -2.029039 -0.000140 0.211734 6 1 0 0.004700 -1.189044 -1.890418 7 1 0 0.004587 1.189238 -1.890326 8 8 0 -1.845772 2.211751 0.088033 9 8 0 -1.845288 -2.212013 0.088091 10 6 0 1.044780 -0.762444 1.397843 11 6 0 1.177969 -1.288941 -0.039084 12 6 0 2.400043 -0.671808 -0.657558 13 6 0 2.399964 0.672159 -0.657459 14 6 0 1.177800 1.289096 -0.038953 15 6 0 1.044566 0.762449 1.397912 16 1 0 1.206028 -2.406681 -0.050492 17 1 0 0.096883 -1.153617 1.851335 18 1 0 1.895699 -1.151755 2.011542 19 1 0 3.188204 1.316056 -1.057030 20 1 0 1.205755 2.406840 -0.050257 21 1 0 1.895276 1.151952 2.011778 22 1 0 0.096488 1.153311 1.851299 23 1 0 3.188345 -1.315566 -1.057232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510022 0.000000 3 C 2.412330 1.549061 0.000000 4 C 2.284695 2.412319 1.510029 0.000000 5 O 1.398378 2.399240 2.399254 1.398385 0.000000 6 H 2.165745 1.119128 2.221832 3.181809 3.157315 7 H 3.181868 2.221839 1.119128 2.165742 3.157358 8 O 3.405081 3.622803 2.504418 1.219706 2.222915 9 O 1.219707 2.504393 3.622810 3.405098 2.222934 10 C 2.872633 2.489452 2.925686 3.425864 3.381763 11 C 2.510902 1.537878 2.521642 3.492134 3.465375 12 C 3.784366 2.432294 2.828079 4.170418 4.563286 13 C 4.170367 2.828061 2.432310 3.784417 4.563283 14 C 3.492079 2.521615 1.537882 2.510962 3.465371 15 C 3.425692 2.925616 2.489415 2.872640 3.381658 16 H 2.831896 2.194135 3.502962 4.360896 4.040528 17 H 2.480377 2.731662 3.322032 3.379914 2.922044 18 H 3.896017 3.466538 3.947833 4.521364 4.468680 19 H 5.213120 3.836710 3.262496 4.600498 5.528270 20 H 4.360870 3.502947 2.194144 2.831979 4.040555 21 H 4.521207 3.947836 3.466518 3.895966 4.468526 22 H 3.379534 3.321794 2.731500 2.480232 2.921727 23 H 4.600449 3.262479 3.836717 5.213157 5.528266 6 7 8 9 10 6 H 0.000000 7 H 2.378282 0.000000 8 O 4.347865 2.895387 0.000000 9 O 2.895413 4.347950 4.423764 0.000000 10 C 3.475114 3.962716 4.349336 3.488437 0.000000 11 C 2.194078 3.308367 4.627528 3.163593 1.536130 12 C 2.743200 3.274358 5.186306 4.577233 2.463661 13 C 3.274379 2.743203 4.577377 5.186180 2.849364 14 C 3.308363 2.194079 3.163765 4.627415 2.508165 15 C 3.962671 3.475084 3.488598 4.349059 1.524892 16 H 2.512202 4.214153 5.537381 3.060659 2.197087 17 H 3.743056 4.415599 4.267182 2.828650 1.121241 18 H 4.336192 4.927588 5.386248 4.338064 1.119041 19 H 4.135791 3.293309 5.239691 6.252569 3.865337 20 H 4.214156 2.512213 3.060882 5.537310 3.488161 21 H 4.927644 4.336186 4.338135 5.385968 2.182927 22 H 4.415371 3.742926 2.828741 4.266709 2.185176 23 H 3.293297 4.135747 6.252674 5.239546 3.305784 11 12 13 14 15 11 C 0.000000 12 C 1.502274 0.000000 13 C 2.391981 1.343968 0.000000 14 C 2.578036 2.392007 1.502280 0.000000 15 C 2.508177 2.849450 2.463697 1.536127 0.000000 16 H 1.118151 2.191799 3.357551 3.695903 3.488169 17 H 2.181913 3.439656 3.864155 3.272371 2.185178 18 H 2.176929 2.758407 3.271775 3.267669 2.182921 19 H 3.444310 2.175404 1.093427 2.253649 3.305814 20 H 3.695902 3.357561 2.191791 1.118151 2.197088 21 H 3.267800 3.272040 2.758576 2.176942 1.119041 22 H 3.272269 3.864168 3.439677 2.181909 1.121243 23 H 2.253651 1.093427 2.175412 3.444336 3.865444 16 17 18 19 20 16 H 0.000000 17 H 2.533243 0.000000 18 H 2.510472 1.805938 0.000000 19 H 4.336002 4.910615 4.144490 0.000000 20 H 4.813521 4.185989 4.170208 2.476592 0.000000 21 H 4.170358 2.928414 2.303707 3.334093 2.510413 22 H 4.185861 2.306927 2.928509 4.247773 2.533323 23 H 2.476618 4.247720 3.333937 2.631623 4.336009 21 22 23 21 H 0.000000 22 H 1.805933 0.000000 23 H 4.144815 4.910650 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2924483 0.9250463 0.6868152 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.8777932997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exoo_IRC_100.chk" B after Tr= 0.000837 0.000000 0.000265 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159168430807 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.23D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.50D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.54D-05 Max=5.96D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.70D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.76D-06 Max=2.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.24D-08 Max=6.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.12D-08 Max=8.36D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.91D-09 Max=1.09D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000800543 -0.000029129 0.000716987 2 6 -0.000390251 0.000030532 0.000991862 3 6 -0.000391343 -0.000033665 0.000991187 4 6 -0.000800328 0.000027929 0.000716679 5 8 -0.002569958 -0.000000262 -0.002189988 6 1 -0.000120600 0.000034443 0.000086248 7 1 -0.000120697 -0.000034847 0.000086156 8 8 -0.001683025 -0.000063030 -0.000354000 9 8 -0.001688963 0.000064219 -0.000353714 10 6 0.001978904 -0.000076618 -0.000543163 11 6 0.000464820 -0.000158617 -0.000679329 12 6 0.001258435 -0.000086036 0.000742658 13 6 0.001255529 0.000090477 0.000740464 14 6 0.000461271 0.000158783 -0.000679295 15 6 0.001983293 0.000075470 -0.000542637 16 1 0.000030243 -0.000004848 -0.000097750 17 1 0.000247720 0.000002343 0.000042136 18 1 0.000217440 0.000018005 -0.000159960 19 1 0.000085555 -0.000096379 0.000350269 20 1 0.000029565 0.000004875 -0.000097620 21 1 0.000218161 -0.000018755 -0.000160835 22 1 0.000248994 -0.000002121 0.000042731 23 1 0.000085778 0.000097231 0.000350913 ------------------------------------------------------------------- Cartesian Forces: Max 0.002569958 RMS 0.000729081 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 = 0.000000094 at pt 35 Maximum DWI gradient std dev = 0.023516823 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26192 NET REACTION COORDINATE UP TO THIS POINT = 5.02755 # 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 -1.329786 -1.142515 -0.178528 2 6 0 -0.024183 -0.774355 -0.844129 3 6 0 -0.024290 0.774438 -0.844077 4 6 0 -1.329989 1.142364 -0.178524 5 8 0 -2.042203 -0.000142 0.199862 6 1 0 -0.001569 -1.187045 -1.884589 7 1 0 -0.001686 1.187208 -1.884505 8 8 0 -1.854970 2.211033 0.086473 9 8 0 -1.854519 -2.211291 0.086531 10 6 0 1.059008 -0.762702 1.396254 11 6 0 1.181366 -1.289320 -0.041513 12 6 0 2.406548 -0.671803 -0.654473 13 6 0 2.406454 0.672186 -0.654388 14 6 0 1.181177 1.289478 -0.041383 15 6 0 1.058823 0.762700 1.396325 16 1 0 1.209015 -2.407026 -0.055343 17 1 0 0.114883 -1.153851 1.857021 18 1 0 1.915440 -1.151501 2.002620 19 1 0 3.200461 1.315959 -1.042134 20 1 0 1.208689 2.407189 -0.055100 21 1 0 1.915099 1.151655 2.002812 22 1 0 0.114556 1.153573 1.857038 23 1 0 3.200638 -1.315422 -1.042304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511015 0.000000 3 C 2.412879 1.548793 0.000000 4 C 2.284879 2.412876 1.511019 0.000000 5 O 1.398475 2.400360 2.400365 1.398479 0.000000 6 H 2.162588 1.119545 2.220495 3.178286 3.149264 7 H 3.178336 2.220499 1.119545 2.162585 3.149301 8 O 3.404750 3.623581 2.506216 1.219788 2.221982 9 O 1.219788 2.506201 3.623582 3.404759 2.221993 10 C 2.886267 2.488525 2.924965 3.437514 3.410331 11 C 2.519169 1.537118 2.521272 3.498394 3.480178 12 C 3.795825 2.440274 2.834878 4.180841 4.579563 13 C 4.180798 2.834869 2.440278 3.795855 4.579554 14 C 3.498334 2.521250 1.537120 2.519207 3.480158 15 C 3.437362 2.924906 2.488508 2.886298 3.410251 16 H 2.838956 2.192846 3.502121 4.365762 4.053225 17 H 2.496128 2.731221 3.321686 3.391710 2.954697 18 H 3.910113 3.465308 3.946578 4.533433 4.498722 19 H 5.226189 3.847980 3.275896 4.615293 5.546188 20 H 4.365717 3.502108 2.192852 2.838996 4.053214 21 H 4.533292 3.946568 3.465299 3.910102 4.498610 22 H 3.391412 3.321515 2.731125 2.496066 2.954471 23 H 4.615273 3.275896 3.847982 5.226222 5.546198 6 7 8 9 10 6 H 0.000000 7 H 2.374253 0.000000 8 O 4.343629 2.892687 0.000000 9 O 2.892717 4.343704 4.422324 0.000000 10 C 3.474021 3.961137 4.364618 3.507481 0.000000 11 C 2.192424 3.305968 4.635536 3.175378 1.536058 12 C 2.752760 3.281537 5.198103 4.590839 2.455526 13 C 3.281572 2.752739 4.590933 5.198008 2.842472 14 C 3.305974 2.192424 3.175500 4.635429 2.508619 15 C 3.961102 3.474008 3.507645 4.364372 1.525401 16 H 2.509981 4.210718 5.543878 3.073057 2.198508 17 H 3.743569 4.415106 4.282243 2.851554 1.121016 18 H 4.334349 4.924903 5.403170 4.359718 1.119071 19 H 4.150633 3.313595 5.256643 6.266434 3.853880 20 H 4.210733 2.509997 3.073195 5.543794 3.489561 21 H 4.924938 4.334346 4.359823 5.402921 2.183017 22 H 4.414947 3.743500 2.851694 4.281853 2.185502 23 H 3.313616 4.150582 6.266514 5.256563 3.292210 11 12 13 14 15 11 C 0.000000 12 C 1.502703 0.000000 13 C 2.392480 1.343989 0.000000 14 C 2.578798 2.392495 1.502707 0.000000 15 C 2.508621 2.842522 2.455550 1.536056 0.000000 16 H 1.118133 2.191813 3.357717 3.696635 3.489564 17 H 2.181782 3.433905 3.859130 3.272732 2.185504 18 H 2.176313 2.744347 3.259850 3.267334 2.183014 19 H 3.444628 2.175264 1.093269 2.253822 3.292232 20 H 3.696635 3.357722 2.191808 1.118133 2.198508 21 H 3.267412 3.260012 2.744454 2.176319 1.119071 22 H 3.272661 3.859134 3.433918 2.181778 1.121017 23 H 2.253823 1.093269 2.175268 3.444643 3.853942 16 17 18 19 20 16 H 0.000000 17 H 2.534701 0.000000 18 H 2.512088 1.806436 0.000000 19 H 4.335923 4.901618 4.124338 0.000000 20 H 4.814214 4.187317 4.171089 2.476323 0.000000 21 H 4.171182 2.928718 2.303156 3.309206 2.512047 22 H 4.187231 2.307424 2.928779 4.237261 2.534749 23 H 2.476339 4.237225 3.309103 2.631381 4.335927 21 22 23 21 H 0.000000 22 H 1.806435 0.000000 23 H 4.124537 4.901635 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2949669 0.9190972 0.6829675 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.4895302050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exoo_IRC_100.chk" B after Tr= 0.000929 0.000000 0.000271 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159529611589 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.23D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=5.52D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.53D-05 Max=5.99D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.70D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.75D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.08D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.78D-08 Max=6.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.03D-08 Max=8.30D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=1.14D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000522390 0.000008646 0.000142116 2 6 -0.000106534 0.000004612 0.000700350 3 6 -0.000106761 -0.000006473 0.000699954 4 6 -0.000521860 -0.000009789 0.000141682 5 8 -0.001412660 -0.000000275 -0.001637812 6 1 -0.000025093 0.000015222 0.000055123 7 1 -0.000025096 -0.000015464 0.000055058 8 8 -0.001122044 -0.000167789 -0.000208901 9 8 -0.001126039 0.000168112 -0.000209174 10 6 0.001337797 -0.000026284 0.000059726 11 6 0.000338335 -0.000000850 -0.000010719 12 6 0.000469773 -0.000023671 0.000034440 13 6 0.000468651 0.000026398 0.000033504 14 6 0.000336708 0.000001193 -0.000010642 15 6 0.001340139 0.000026192 0.000059977 16 1 0.000026351 0.000004120 -0.000014538 17 1 0.000161099 0.000004652 0.000053640 18 1 0.000131947 0.000005876 -0.000063318 19 1 0.000018768 -0.000025899 0.000071825 20 1 0.000025999 -0.000004089 -0.000014470 21 1 0.000132204 -0.000006267 -0.000063834 22 1 0.000161876 -0.000004523 0.000053919 23 1 0.000018830 0.000026350 0.000072093 ------------------------------------------------------------------- Cartesian Forces: Max 0.001637812 RMS 0.000439482 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 = 0.000000036 at pt 71 Maximum DWI gradient std dev = 0.016550274 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26175 NET REACTION COORDINATE UP TO THIS POINT = 5.28931 # 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 -1.334551 -1.142700 -0.177936 2 6 0 -0.024524 -0.774435 -0.835591 3 6 0 -0.024633 0.774498 -0.835543 4 6 0 -1.334748 1.142538 -0.177934 5 8 0 -2.054414 -0.000144 0.185449 6 1 0 -0.002575 -1.185183 -1.877316 7 1 0 -0.002691 1.185317 -1.877241 8 8 0 -1.864194 2.209772 0.084247 9 8 0 -1.863776 -2.210031 0.084299 10 6 0 1.074260 -0.762770 1.398649 11 6 0 1.185110 -1.289307 -0.039838 12 6 0 2.409341 -0.671797 -0.656106 13 6 0 2.409239 0.672208 -0.656029 14 6 0 1.184907 1.289470 -0.039710 15 6 0 1.074097 0.762769 1.398721 16 1 0 1.212676 -2.407003 -0.054580 17 1 0 0.133645 -1.153844 1.866290 18 1 0 1.935753 -1.151547 1.997877 19 1 0 3.203579 1.316142 -1.042575 20 1 0 1.212309 2.407171 -0.054336 21 1 0 1.935472 1.151674 1.998035 22 1 0 0.133370 1.153594 1.866346 23 1 0 3.203777 -1.315569 -1.042727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511390 0.000000 3 C 2.413292 1.548933 0.000000 4 C 2.285237 2.413292 1.511391 0.000000 5 O 1.398458 2.400521 2.400522 1.398459 0.000000 6 H 2.159596 1.119994 2.219488 3.175038 3.141554 7 H 3.175082 2.219490 1.119994 2.159594 3.141588 8 O 3.404163 3.624359 2.507989 1.219853 2.220395 9 O 1.219853 2.507984 3.624358 3.404167 2.220399 10 C 2.903849 2.489838 2.926154 3.452410 3.441229 11 C 2.527698 1.536728 2.521095 3.504658 3.493882 12 C 3.803567 2.442631 2.836934 4.187918 4.591779 13 C 4.187890 2.836938 2.442626 3.803580 4.591769 14 C 3.504600 2.521082 1.536729 2.527718 3.493852 15 C 3.452281 2.926109 2.489836 2.903894 3.441170 16 H 2.846409 2.192241 3.501826 4.370792 4.065029 17 H 2.516861 2.732971 3.323170 3.407110 2.990628 18 H 3.927993 3.466041 3.947282 4.548973 4.531231 19 H 5.233367 3.851494 3.279878 4.623219 5.557621 20 H 4.370739 3.501818 2.192244 2.846414 4.064990 21 H 4.548852 3.947267 3.466041 3.928010 4.531152 22 H 3.406883 3.323054 2.732926 2.516858 2.990473 23 H 4.623221 3.279887 3.851485 5.233389 5.557637 6 7 8 9 10 6 H 0.000000 7 H 2.370500 0.000000 8 O 4.340400 2.891735 0.000000 9 O 2.891767 4.340468 4.419802 0.000000 10 C 3.474184 3.960596 4.381572 3.529042 0.000000 11 C 2.190380 3.303133 4.642974 3.187295 1.535830 12 C 2.751773 3.279930 5.207174 4.601509 2.452088 13 C 3.279983 2.751735 4.601558 5.207114 2.839548 14 C 3.303153 2.190379 3.187372 4.642882 2.508547 15 C 3.960575 3.474183 3.529195 4.381363 1.525539 16 H 2.508395 4.207609 5.549866 3.085878 2.198758 17 H 3.746215 4.416366 4.298948 2.877623 1.120885 18 H 4.333055 4.922910 5.422181 4.383901 1.119103 19 H 4.151246 3.315713 5.267887 6.275495 3.849085 20 H 4.207637 2.508413 3.085943 5.549781 3.489806 21 H 4.922933 4.333055 4.384018 5.421967 2.183127 22 H 4.416261 3.746193 2.877786 4.298634 2.185513 23 H 3.315755 4.151178 6.275542 5.267859 3.286449 11 12 13 14 15 11 C 0.000000 12 C 1.503278 0.000000 13 C 2.392848 1.344005 0.000000 14 C 2.578777 2.392854 1.503280 0.000000 15 C 2.508544 2.839572 2.452101 1.535830 0.000000 16 H 1.118133 2.191980 3.357833 3.696607 3.489805 17 H 2.181113 3.431274 3.856797 3.272273 2.185515 18 H 2.175943 2.738261 3.254764 3.267123 2.183127 19 H 3.445006 2.175334 1.093182 2.254216 3.286464 20 H 3.696607 3.357835 2.191979 1.118132 2.198757 21 H 3.267164 3.254853 2.738320 2.175945 1.119103 22 H 3.272226 3.856794 3.431280 2.181110 1.120886 23 H 2.254216 1.093182 2.175335 3.445012 3.849115 16 17 18 19 20 16 H 0.000000 17 H 2.534651 0.000000 18 H 2.512288 1.806907 0.000000 19 H 4.336086 4.897635 4.115972 0.000000 20 H 4.814174 4.187260 4.171261 2.476311 0.000000 21 H 4.171312 2.929052 2.303221 3.298554 2.512262 22 H 4.187208 2.307438 2.929089 4.232544 2.534676 23 H 2.476317 4.232523 3.298494 2.631711 4.336087 21 22 23 21 H 0.000000 22 H 1.806908 0.000000 23 H 4.116081 4.897639 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962526 0.9133131 0.6797288 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.1013728178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exoo_IRC_100.chk" B after Tr= 0.000889 0.000000 0.000276 Rot= 1.000000 0.000000 -0.000136 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159742296307 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.24D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=5.55D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.52D-05 Max=6.01D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.74D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=3.98D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.63D-08 Max=6.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=9.41D-09 Max=8.17D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000295413 0.000017810 0.000021654 2 6 -0.000011091 0.000001989 0.000492988 3 6 -0.000011115 -0.000002884 0.000492778 4 6 -0.000294971 -0.000018548 0.000021534 5 8 -0.000696295 -0.000000188 -0.001114563 6 1 0.000002006 0.000007731 0.000036659 7 1 0.000002000 -0.000007847 0.000036631 8 8 -0.000582325 -0.000095871 -0.000205808 9 8 -0.000584329 0.000095943 -0.000206458 10 6 0.000805314 -0.000011042 0.000197501 11 6 0.000196857 0.000006272 0.000189111 12 6 0.000046270 -0.000000129 -0.000179223 13 6 0.000045948 0.000001226 -0.000179529 14 6 0.000196264 -0.000006056 0.000189069 15 6 0.000806144 0.000011531 0.000197529 16 1 0.000016043 0.000001810 0.000013778 17 1 0.000104614 0.000004839 0.000047328 18 1 0.000069842 0.000005189 -0.000027722 19 1 -0.000003276 0.000000845 -0.000028247 20 1 0.000015904 -0.000001799 0.000013779 21 1 0.000069825 -0.000005319 -0.000027990 22 1 0.000105002 -0.000004784 0.000047394 23 1 -0.000003219 -0.000000716 -0.000028195 ------------------------------------------------------------------- Cartesian Forces: Max 0.001114563 RMS 0.000264036 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 = 0.000000072 at pt 39 Maximum DWI gradient std dev = 0.015314574 at pt 73 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 = 0.26277 NET REACTION COORDINATE UP TO THIS POINT = 5.55208 # 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 -1.338754 -1.142905 -0.178048 2 6 0 -0.024212 -0.774547 -0.826291 3 6 0 -0.024322 0.774597 -0.826247 4 6 0 -1.338945 1.142733 -0.178045 5 8 0 -2.065549 -0.000147 0.170662 6 1 0 -0.001168 -1.183380 -1.869245 7 1 0 -0.001288 1.183494 -1.869177 8 8 0 -1.871984 2.209012 0.080851 9 8 0 -1.871592 -2.209274 0.080890 10 6 0 1.089290 -0.762743 1.403159 11 6 0 1.188523 -1.289324 -0.035814 12 6 0 2.409202 -0.671804 -0.660404 13 6 0 2.409097 0.672229 -0.660333 14 6 0 1.188313 1.289491 -0.035692 15 6 0 1.089138 0.762753 1.403228 16 1 0 1.216101 -2.407024 -0.050571 17 1 0 0.152203 -1.153758 1.877673 18 1 0 1.955633 -1.151582 1.995385 19 1 0 3.200832 1.316301 -1.051941 20 1 0 1.215712 2.407196 -0.050337 21 1 0 1.955382 1.151710 1.995521 22 1 0 0.151955 1.153536 1.877745 23 1 0 3.201038 -1.315710 -1.052082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511266 0.000000 3 C 2.413442 1.549144 0.000000 4 C 2.285638 2.413444 1.511266 0.000000 5 O 1.398472 2.400139 2.400138 1.398472 0.000000 6 H 2.156599 1.120459 2.218570 3.171846 3.134155 7 H 3.171886 2.218572 1.120459 2.156598 3.134185 8 O 3.403926 3.624748 2.508830 1.219881 2.219441 9 O 1.219881 2.508831 3.624747 3.403926 2.219441 10 C 2.922351 2.492081 2.928105 3.468050 3.471831 11 C 2.535507 1.536416 2.521021 3.510446 3.506222 12 C 3.808120 2.441225 2.835775 4.192115 4.600564 13 C 4.192098 2.835788 2.441216 3.808122 4.600554 14 C 3.510396 2.521015 1.536417 2.535515 3.506189 15 C 3.467942 2.928069 2.492086 2.922395 3.471784 16 H 2.853336 2.192053 3.501861 4.375532 4.075687 17 H 2.539500 2.736119 3.325793 3.423941 3.027067 18 H 3.946754 3.467534 3.948670 4.565295 4.563477 19 H 5.236336 3.850126 3.278109 4.626380 5.564401 20 H 4.375480 3.501858 2.192054 2.853323 4.075637 21 H 4.565193 3.948655 3.467537 3.946778 4.563416 22 H 3.423761 3.325710 2.736100 2.539522 3.026953 23 H 4.626392 3.278121 3.850108 5.236347 5.564418 6 7 8 9 10 6 H 0.000000 7 H 2.366873 0.000000 8 O 4.337183 2.890295 0.000000 9 O 2.890324 4.337242 4.418286 0.000000 10 C 3.474861 3.960477 4.398747 3.550728 0.000000 11 C 2.188163 3.300257 4.649589 3.197535 1.535505 12 C 2.744611 3.273182 5.213168 4.608528 2.451271 13 C 3.273244 2.744567 4.608548 5.213134 2.838843 14 C 3.300284 2.188162 3.197580 4.649512 2.508338 15 C 3.960464 3.474864 3.550858 4.398572 1.525496 16 H 2.507314 4.204899 5.555297 3.096810 2.198424 17 H 3.750173 4.418732 4.316727 2.904873 1.120798 18 H 4.331910 4.921072 5.441478 4.408135 1.119141 19 H 4.143572 3.307428 5.273861 6.280323 3.848187 20 H 4.204933 2.507333 3.096830 5.555220 3.489577 21 H 4.921092 4.331911 4.408240 5.441300 2.183149 22 H 4.418660 3.750174 2.905029 4.316471 2.185396 23 H 3.307475 4.143495 6.280347 5.273865 3.285340 11 12 13 14 15 11 C 0.000000 12 C 1.503829 0.000000 13 C 2.393222 1.344033 0.000000 14 C 2.578815 2.393223 1.503829 0.000000 15 C 2.508334 2.838856 2.451279 1.535506 0.000000 16 H 1.118137 2.192344 3.358101 3.696649 3.489575 17 H 2.180314 3.430475 3.856069 3.271690 2.185397 18 H 2.175592 2.736627 3.253421 3.266938 2.183149 19 H 3.445458 2.175440 1.093174 2.254709 3.285349 20 H 3.696649 3.358101 2.192344 1.118137 2.198423 21 H 3.266962 3.253474 2.736661 2.175592 1.119141 22 H 3.271658 3.856064 3.430478 2.180312 1.120799 23 H 2.254709 1.093174 2.175440 3.445458 3.848204 16 17 18 19 20 16 H 0.000000 17 H 2.533905 0.000000 18 H 2.511767 1.807269 0.000000 19 H 4.336478 4.896730 4.114262 0.000000 20 H 4.814220 4.186726 4.171014 2.476684 0.000000 21 H 4.171044 2.929253 2.303291 3.296249 2.511750 22 H 4.186692 2.307294 2.929276 4.231454 2.533919 23 H 2.476684 4.231440 3.296214 2.632010 4.336478 21 22 23 21 H 0.000000 22 H 1.807269 0.000000 23 H 4.114328 4.896730 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2964338 0.9083143 0.6770867 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.7465072908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exoo_IRC_100.chk" B after Tr= 0.000801 0.000000 0.000274 Rot= 1.000000 0.000000 -0.000168 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159864563024 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.24D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=5.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.51D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.73D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=3.87D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.60D-08 Max=6.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.64D-09 Max=8.03D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165233 0.000026784 0.000007365 2 6 -0.000014333 0.000006108 0.000268992 3 6 -0.000014330 -0.000006412 0.000268884 4 6 -0.000165015 -0.000027167 0.000007443 5 8 -0.000254332 -0.000000082 -0.000570554 6 1 0.000001892 0.000003549 0.000020394 7 1 0.000001878 -0.000003592 0.000020384 8 8 -0.000243086 -0.000035978 -0.000146086 9 8 -0.000243782 0.000035954 -0.000146854 10 6 0.000401927 -0.000008870 0.000120930 11 6 0.000102404 0.000011439 0.000131928 12 6 -0.000034699 -0.000007195 -0.000117960 13 6 -0.000034745 0.000007361 -0.000118131 14 6 0.000102278 -0.000011330 0.000131745 15 6 0.000402137 0.000009409 0.000120821 16 1 0.000007691 0.000001981 0.000011011 17 1 0.000063699 0.000004647 0.000027473 18 1 0.000025582 0.000005226 -0.000018442 19 1 -0.000018492 -0.000004274 -0.000019612 20 1 0.000007660 -0.000001977 0.000010979 21 1 0.000025519 -0.000005241 -0.000018565 22 1 0.000063846 -0.000004607 0.000027450 23 1 -0.000018464 0.000004267 -0.000019593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000570554 RMS 0.000132366 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 = 0.000000087 at pt 71 Maximum DWI gradient std dev = 0.028107352 at pt 196 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 = 0.26494 NET REACTION COORDINATE UP TO THIS POINT = 5.81701 # 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 -1.342846 -1.143088 -0.178168 2 6 0 -0.023884 -0.774629 -0.816672 3 6 0 -0.023998 0.774668 -0.816634 4 6 0 -1.343030 1.142904 -0.178149 5 8 0 -2.075670 -0.000154 0.157326 6 1 0 0.000645 -1.181591 -1.860835 7 1 0 0.000502 1.181686 -1.860775 8 8 0 -1.879528 2.208611 0.075996 9 8 0 -1.879162 -2.208884 0.075986 10 6 0 1.104486 -0.762682 1.408254 11 6 0 1.191698 -1.289353 -0.031109 12 6 0 2.408069 -0.671824 -0.665295 13 6 0 2.407963 0.672243 -0.665240 14 6 0 1.191490 1.289527 -0.031013 15 6 0 1.104347 0.762731 1.408310 16 1 0 1.219253 -2.407060 -0.045672 17 1 0 0.171244 -1.153663 1.890115 18 1 0 1.975858 -1.151553 1.993139 19 1 0 3.196290 1.316435 -1.063427 20 1 0 1.218865 2.407239 -0.045488 21 1 0 1.975637 1.151718 1.993240 22 1 0 0.171024 1.153506 1.890181 23 1 0 3.196496 -1.315860 -1.063536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510996 0.000000 3 C 2.413460 1.549297 0.000000 4 C 2.285992 2.413461 1.510995 0.000000 5 O 1.398530 2.399648 2.399647 1.398530 0.000000 6 H 2.153559 1.120935 2.217637 3.168623 3.127275 7 H 3.168648 2.217638 1.120935 2.153559 3.127294 8 O 3.403896 3.624913 2.509178 1.219898 2.218947 9 O 1.219898 2.509179 3.624912 3.403896 2.218946 10 C 2.941237 2.494727 2.930367 3.484002 3.501380 11 C 2.543016 1.536129 2.520943 3.516013 3.517561 12 C 3.811659 2.438827 2.833759 4.195389 4.607793 13 C 4.195382 2.833770 2.438821 3.811657 4.607786 14 C 3.515982 2.520940 1.536129 2.543018 3.517539 15 C 3.483936 2.930346 2.494731 2.941265 3.501351 16 H 2.859988 2.191954 3.501921 4.380078 4.085452 17 H 2.563274 2.740153 3.329125 3.441651 3.062966 18 H 3.965910 3.469305 3.950263 4.581926 4.594650 19 H 5.238004 3.847461 3.274854 4.628094 5.569309 20 H 4.380045 3.501920 2.191955 2.859974 4.085418 21 H 4.581863 3.950254 3.469308 3.965925 4.594613 22 H 3.441542 3.329076 2.740146 2.563291 3.062899 23 H 4.628105 3.274862 3.847447 5.238008 5.569320 6 7 8 9 10 6 H 0.000000 7 H 2.363277 0.000000 8 O 4.333570 2.887936 0.000000 9 O 2.887954 4.333607 4.417495 0.000000 10 C 3.475758 3.960543 4.416767 3.573317 0.000000 11 C 2.185890 3.297372 4.656142 3.207364 1.535173 12 C 2.735848 3.265126 5.218228 4.614368 2.450957 13 C 3.265169 2.735819 4.614373 5.218213 2.838563 14 C 3.297391 2.185890 3.207385 4.656097 2.508111 15 C 3.960537 3.475761 3.573393 4.416662 1.525412 16 H 2.506311 4.202268 5.560725 3.107128 2.197965 17 H 3.754931 4.421786 4.336078 2.934062 1.120713 18 H 4.330760 4.919216 5.461697 4.433351 1.119196 19 H 4.133781 3.296510 5.278086 6.283816 3.848061 20 H 4.202291 2.506324 3.107130 5.560677 3.489247 21 H 4.919229 4.330761 4.433412 5.461591 2.183125 22 H 4.421745 3.754936 2.934157 4.335923 2.185264 23 H 3.296541 4.133728 6.283824 5.278097 3.285157 11 12 13 14 15 11 C 0.000000 12 C 1.504358 0.000000 13 C 2.393592 1.344067 0.000000 14 C 2.578881 2.393591 1.504358 0.000000 15 C 2.508108 2.838569 2.450961 1.535173 0.000000 16 H 1.118141 2.192774 3.358422 3.696721 3.489246 17 H 2.179643 3.430113 3.855734 3.271210 2.185265 18 H 2.175196 2.735730 3.252679 3.266695 2.183126 19 H 3.445896 2.175541 1.093159 2.255177 3.285162 20 H 3.696721 3.358422 2.192775 1.118141 2.197965 21 H 3.266708 3.252709 2.735748 2.175196 1.119196 22 H 3.271192 3.855731 3.430115 2.179642 1.120713 23 H 2.255177 1.093158 2.175540 3.445896 3.848070 16 17 18 19 20 16 H 0.000000 17 H 2.533100 0.000000 18 H 2.511075 1.807554 0.000000 19 H 4.336925 4.896499 4.113759 0.000000 20 H 4.814299 4.186179 4.170616 2.477148 0.000000 21 H 4.170632 2.929377 2.303270 3.295503 2.511065 22 H 4.186160 2.307169 2.929389 4.231144 2.533107 23 H 2.477147 4.231136 3.295484 2.632295 4.336924 21 22 23 21 H 0.000000 22 H 1.807554 0.000000 23 H 4.113796 4.896498 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962209 0.9036037 0.6746136 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4028654015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exoo_IRC_100.chk" B after Tr= 0.000784 0.000001 0.000285 Rot= 1.000000 0.000001 -0.000180 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909045145 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.24D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.50D-05 Max=6.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=1.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.17D-07 Max=3.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.57D-08 Max=6.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.53D-09 Max=7.89D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059811 0.000016707 0.000008065 2 6 -0.000023903 0.000006462 0.000037379 3 6 -0.000023811 -0.000006542 0.000037341 4 6 -0.000059694 -0.000017088 0.000008154 5 8 0.000091275 0.000000050 -0.000076681 6 1 -0.000002000 -0.000000079 0.000003500 7 1 -0.000002006 0.000000071 0.000003488 8 8 -0.000001483 -0.000025756 -0.000026140 9 8 -0.000001465 0.000025917 -0.000026705 10 6 0.000035930 -0.000010992 -0.000001761 11 6 0.000025836 0.000014823 0.000021610 12 6 -0.000016127 -0.000011003 0.000002257 13 6 -0.000016108 0.000010912 0.000002127 14 6 0.000025814 -0.000014758 0.000021483 15 6 0.000036050 0.000011340 -0.000001855 16 1 0.000001037 0.000002445 0.000001446 17 1 0.000027930 0.000005070 0.000001743 18 1 -0.000016893 0.000005836 -0.000015612 19 1 -0.000016330 -0.000008037 0.000006385 20 1 0.000001026 -0.000002440 0.000001417 21 1 -0.000016982 -0.000005874 -0.000015711 22 1 0.000028002 -0.000005038 0.000001690 23 1 -0.000016287 0.000007973 0.000006380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091275 RMS 0.000023673 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 = 0.000000088 at pt 191 Maximum DWI gradient std dev = 0.126930661 at pt 414 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.342863 -1.143084 -0.178206 2 6 0 -0.023921 -0.774626 -0.816690 3 6 0 -0.024034 0.774665 -0.816651 4 6 0 -1.343047 1.142901 -0.178188 5 8 0 -2.075568 -0.000153 0.157272 6 1 0 0.000623 -1.181594 -1.860848 7 1 0 0.000481 1.181690 -1.860788 8 8 0 -1.879475 2.208609 0.076032 9 8 0 -1.879107 -2.208882 0.076024 10 6 0 1.104504 -0.762683 1.408226 11 6 0 1.191649 -1.289350 -0.031105 12 6 0 2.408009 -0.671824 -0.665240 13 6 0 2.407903 0.672243 -0.665183 14 6 0 1.191441 1.289524 -0.031007 15 6 0 1.104365 0.762730 1.408283 16 1 0 1.219192 -2.407056 -0.045672 17 1 0 0.171400 -1.153687 1.890252 18 1 0 1.975928 -1.151530 1.992992 19 1 0 3.196221 1.316439 -1.063313 20 1 0 1.218804 2.407235 -0.045485 21 1 0 1.975705 1.151693 1.993096 22 1 0 0.171178 1.153526 1.890318 23 1 0 3.196428 -1.315862 -1.063424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510970 0.000000 3 C 2.413438 1.549291 0.000000 4 C 2.285984 2.413439 1.510969 0.000000 5 O 1.398461 2.399514 2.399513 1.398461 0.000000 6 H 2.153537 1.120934 2.217635 3.168607 3.127168 7 H 3.168632 2.217636 1.120934 2.153536 3.127188 8 O 3.403885 3.624876 2.509131 1.219884 2.218938 9 O 1.219884 2.509132 3.624875 3.403885 2.218937 10 C 2.941271 2.494742 2.930379 3.484030 3.501314 11 C 2.542987 1.536130 2.520938 3.515987 3.517417 12 C 3.811604 2.438809 2.833741 4.195339 4.607617 13 C 4.195331 2.833752 2.438802 3.811603 4.607610 14 C 3.515955 2.520936 1.536130 2.542989 3.517395 15 C 3.483962 2.930357 2.494746 2.941300 3.501284 16 H 2.859951 2.191946 3.501910 4.380049 4.085317 17 H 2.563517 2.740323 3.329273 3.441846 3.063123 18 H 3.965923 3.469260 3.950212 4.581925 4.594579 19 H 5.237934 3.847426 3.274814 4.628015 5.569112 20 H 4.380013 3.501908 2.191946 2.859936 4.085281 21 H 4.581860 3.950202 3.469263 3.965938 4.594541 22 H 3.441733 3.329223 2.740315 2.563534 3.063052 23 H 4.628026 3.274822 3.847412 5.237938 5.569123 6 7 8 9 10 6 H 0.000000 7 H 2.363284 0.000000 8 O 4.333561 2.887918 0.000000 9 O 2.887937 4.333598 4.417491 0.000000 10 C 3.475757 3.960544 4.416724 3.573261 0.000000 11 C 2.185890 3.297371 4.656071 3.207267 1.535138 12 C 2.735846 3.265124 5.218131 4.614259 2.450845 13 C 3.265169 2.735816 4.614264 5.218116 2.838466 14 C 3.297391 2.185890 3.207289 4.656025 2.508087 15 C 3.960537 3.475760 3.573340 4.416616 1.525412 16 H 2.506298 4.202261 5.560658 3.107015 2.197940 17 H 3.755089 4.421934 4.336187 2.934184 1.120677 18 H 4.330683 4.919139 5.461630 4.433290 1.119166 19 H 4.133773 3.296495 5.277951 6.283704 3.847926 20 H 4.202285 2.506311 3.107017 5.560608 3.489229 21 H 4.919152 4.330684 4.433353 5.461520 2.183093 22 H 4.421891 3.755094 2.934282 4.336026 2.185261 23 H 3.296526 4.133718 6.283713 5.277962 3.284997 11 12 13 14 15 11 C 0.000000 12 C 1.504326 0.000000 13 C 2.393570 1.344067 0.000000 14 C 2.578874 2.393569 1.504326 0.000000 15 C 2.508084 2.838472 2.450849 1.535138 0.000000 16 H 1.118140 2.192756 3.358409 3.696713 3.489228 17 H 2.179662 3.430036 3.855673 3.271238 2.185262 18 H 2.175099 2.735509 3.252483 3.266609 2.183094 19 H 3.445852 2.175530 1.093133 2.255111 3.285002 20 H 3.696713 3.358409 2.192756 1.118140 2.197939 21 H 3.266622 3.252514 2.735528 2.175099 1.119166 22 H 3.271219 3.855670 3.430038 2.179661 1.120677 23 H 2.255110 1.093133 2.175529 3.445851 3.847935 16 17 18 19 20 16 H 0.000000 17 H 2.533102 0.000000 18 H 2.511005 1.807452 0.000000 19 H 4.336894 4.896388 4.113513 0.000000 20 H 4.814291 4.186204 4.170544 2.477093 0.000000 21 H 4.170561 2.929312 2.303223 3.295214 2.510995 22 H 4.186184 2.307213 2.929326 4.231000 2.533109 23 H 2.477092 4.230993 3.295194 2.632301 4.336894 21 22 23 21 H 0.000000 22 H 1.807452 0.000000 23 H 4.113551 4.896387 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962339 0.9036435 0.6746337 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4073845958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exoo_IRC_100.chk" B after Tr= 0.000001 0.000000 0.000002 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909068847 A.U. after 8 cycles NFock= 7 Conv=0.42D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009108 -0.000000455 0.000000363 2 6 0.000000631 -0.000000173 0.000022133 3 6 0.000000605 0.000000130 0.000022106 4 6 -0.000009065 0.000000381 0.000000500 5 8 -0.000026091 -0.000000055 -0.000030989 6 1 0.000000330 0.000000337 0.000001632 7 1 0.000000318 -0.000000343 0.000001627 8 8 -0.000025306 -0.000001051 -0.000020732 9 8 -0.000025474 0.000000939 -0.000021203 10 6 0.000034975 0.000000233 0.000011769 11 6 0.000007096 -0.000000055 0.000010987 12 6 -0.000002904 -0.000000083 -0.000010998 13 6 -0.000002895 -0.000000006 -0.000011116 14 6 0.000007140 0.000000101 0.000010795 15 6 0.000035070 0.000000049 0.000011662 16 1 0.000000588 -0.000000005 0.000000963 17 1 0.000003723 0.000000034 0.000002451 18 1 0.000003920 0.000000020 -0.000000464 19 1 -0.000000909 0.000000020 -0.000002200 20 1 0.000000594 0.000000009 0.000000932 21 1 0.000003935 0.000000003 -0.000000483 22 1 0.000003737 0.000000005 0.000002442 23 1 -0.000000910 -0.000000035 -0.000002178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035070 RMS 0.000011017 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000915508 Magnitude of analytic gradient = 0.0000915154 Magnitude of difference = 0.0000001044 Angle between gradients (degrees)= 0.0615 Pt 23 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.168449525 at pt 277 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.342863 -1.143084 -0.178206 2 6 0 -0.023921 -0.774626 -0.816689 3 6 0 -0.024035 0.774665 -0.816651 4 6 0 -1.343048 1.142901 -0.178188 5 8 0 -2.075567 -0.000153 0.157275 6 1 0 0.000622 -1.181594 -1.860848 7 1 0 0.000482 1.181690 -1.860788 8 8 0 -1.879475 2.208610 0.076029 9 8 0 -1.879108 -2.208882 0.076022 10 6 0 1.104506 -0.762683 1.408227 11 6 0 1.191648 -1.289350 -0.031104 12 6 0 2.408008 -0.671824 -0.665239 13 6 0 2.407902 0.672243 -0.665182 14 6 0 1.191440 1.289524 -0.031006 15 6 0 1.104366 0.762729 1.408283 16 1 0 1.219191 -2.407056 -0.045672 17 1 0 0.171403 -1.153688 1.890255 18 1 0 1.975932 -1.151530 1.992990 19 1 0 3.196220 1.316439 -1.063311 20 1 0 1.218803 2.407235 -0.045484 21 1 0 1.975708 1.151693 1.993094 22 1 0 0.171180 1.153526 1.890321 23 1 0 3.196427 -1.315862 -1.063423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510970 0.000000 3 C 2.413438 1.549291 0.000000 4 C 2.285984 2.413439 1.510969 0.000000 5 O 1.398461 2.399513 2.399512 1.398461 0.000000 6 H 2.153537 1.120934 2.217635 3.168607 3.127169 7 H 3.168632 2.217636 1.120934 2.153536 3.127189 8 O 3.403886 3.624875 2.509130 1.219884 2.218938 9 O 1.219884 2.509132 3.624875 3.403885 2.218938 10 C 2.941273 2.494743 2.930380 3.484032 3.501314 11 C 2.542987 1.536130 2.520938 3.515987 3.517416 12 C 3.811603 2.438808 2.833741 4.195338 4.607615 13 C 4.195330 2.833752 2.438801 3.811602 4.607608 14 C 3.515955 2.520935 1.536130 2.542988 3.517393 15 C 3.483963 2.930358 2.494747 2.941302 3.501283 16 H 2.859950 2.191945 3.501910 4.380048 4.085315 17 H 2.563522 2.740326 3.329277 3.441851 3.063125 18 H 3.965925 3.469261 3.950212 4.581927 4.594580 19 H 5.237933 3.847426 3.274813 4.628014 5.569110 20 H 4.380013 3.501908 2.191946 2.859935 4.085279 21 H 4.581861 3.950203 3.469263 3.965940 4.594541 22 H 3.441736 3.329225 2.740318 2.563539 3.063054 23 H 4.628025 3.274822 3.847411 5.237937 5.569122 6 7 8 9 10 6 H 0.000000 7 H 2.363284 0.000000 8 O 4.333560 2.887917 0.000000 9 O 2.887936 4.333598 4.417492 0.000000 10 C 3.475758 3.960545 4.416727 3.573264 0.000000 11 C 2.185890 3.297371 4.656072 3.207266 1.535137 12 C 2.735845 3.265123 5.218131 4.614258 2.450843 13 C 3.265168 2.735815 4.614263 5.218115 2.838464 14 C 3.297391 2.185889 3.207288 4.656024 2.508087 15 C 3.960538 3.475761 3.573343 4.416618 1.525412 16 H 2.506298 4.202261 5.560658 3.107014 2.197939 17 H 3.755092 4.421937 4.336192 2.934190 1.120677 18 H 4.330683 4.919139 5.461634 4.433293 1.119166 19 H 4.133773 3.296494 5.277950 6.283703 3.847924 20 H 4.202285 2.506311 3.107015 5.560607 3.489229 21 H 4.919152 4.330684 4.433356 5.461523 2.183093 22 H 4.421893 3.755097 2.934288 4.336029 2.185261 23 H 3.296526 4.133718 6.283712 5.277961 3.284995 11 12 13 14 15 11 C 0.000000 12 C 1.504326 0.000000 13 C 2.393570 1.344067 0.000000 14 C 2.578874 2.393569 1.504326 0.000000 15 C 2.508084 2.838471 2.450848 1.535138 0.000000 16 H 1.118140 2.192756 3.358409 3.696713 3.489228 17 H 2.179662 3.430036 3.855673 3.271238 2.185262 18 H 2.175099 2.735506 3.252480 3.266608 2.183094 19 H 3.445852 2.175530 1.093133 2.255110 3.285000 20 H 3.696713 3.358409 2.192757 1.118140 2.197939 21 H 3.266622 3.252511 2.735525 2.175099 1.119166 22 H 3.271219 3.855669 3.430037 2.179661 1.120677 23 H 2.255110 1.093133 2.175529 3.445851 3.847933 16 17 18 19 20 16 H 0.000000 17 H 2.533102 0.000000 18 H 2.511005 1.807452 0.000000 19 H 4.336894 4.896386 4.113509 0.000000 20 H 4.814292 4.186204 4.170544 2.477093 0.000000 21 H 4.170561 2.929312 2.303223 3.295210 2.510995 22 H 4.186184 2.307213 2.929326 4.230999 2.533109 23 H 2.477092 4.230991 3.295190 2.632301 4.336894 21 22 23 21 H 0.000000 22 H 1.807452 0.000000 23 H 4.113548 4.896386 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962335 0.9036437 0.6746337 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4073854799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exoo_IRC_100.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909069182 A.U. after 5 cycles NFock= 4 Conv=0.34D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009013 -0.000000464 0.000000460 2 6 0.000000740 -0.000000184 0.000022138 3 6 0.000000713 0.000000141 0.000022109 4 6 -0.000008973 0.000000397 0.000000583 5 8 -0.000026454 -0.000000059 -0.000031011 6 1 0.000000337 0.000000336 0.000001632 7 1 0.000000321 -0.000000343 0.000001628 8 8 -0.000025474 -0.000001082 -0.000020638 9 8 -0.000025650 0.000000963 -0.000021119 10 6 0.000034843 0.000000228 0.000011811 11 6 0.000007232 -0.000000061 0.000010958 12 6 -0.000002719 -0.000000081 -0.000011141 13 6 -0.000002710 -0.000000008 -0.000011266 14 6 0.000007275 0.000000109 0.000010764 15 6 0.000034942 0.000000054 0.000011707 16 1 0.000000602 -0.000000006 0.000000962 17 1 0.000003680 0.000000041 0.000002409 18 1 0.000003881 0.000000017 -0.000000433 19 1 -0.000000887 0.000000022 -0.000002229 20 1 0.000000609 0.000000010 0.000000930 21 1 0.000003902 0.000000006 -0.000000452 22 1 0.000003695 0.000000001 0.000002405 23 1 -0.000000889 -0.000000036 -0.000002208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034942 RMS 0.000011029 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000916000 Magnitude of analytic gradient = 0.0000916122 Magnitude of difference = 0.0000000923 Angle between gradients (degrees)= 0.0572 Pt 23 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.168483171 at pt 277 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.342863 -1.143084 -0.178206 2 6 0 -0.023921 -0.774626 -0.816689 3 6 0 -0.024035 0.774665 -0.816651 4 6 0 -1.343048 1.142901 -0.178188 5 8 0 -2.075567 -0.000153 0.157275 6 1 0 0.000622 -1.181594 -1.860848 7 1 0 0.000482 1.181690 -1.860788 8 8 0 -1.879475 2.208610 0.076029 9 8 0 -1.879108 -2.208882 0.076022 10 6 0 1.104506 -0.762683 1.408227 11 6 0 1.191648 -1.289350 -0.031104 12 6 0 2.408008 -0.671824 -0.665239 13 6 0 2.407902 0.672243 -0.665182 14 6 0 1.191440 1.289524 -0.031006 15 6 0 1.104366 0.762729 1.408283 16 1 0 1.219191 -2.407056 -0.045672 17 1 0 0.171403 -1.153688 1.890255 18 1 0 1.975932 -1.151530 1.992990 19 1 0 3.196220 1.316439 -1.063311 20 1 0 1.218803 2.407235 -0.045484 21 1 0 1.975708 1.151693 1.993094 22 1 0 0.171181 1.153526 1.890321 23 1 0 3.196427 -1.315862 -1.063423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510970 0.000000 3 C 2.413438 1.549291 0.000000 4 C 2.285984 2.413439 1.510969 0.000000 5 O 1.398461 2.399514 2.399512 1.398461 0.000000 6 H 2.153537 1.120934 2.217635 3.168607 3.127169 7 H 3.168632 2.217636 1.120934 2.153536 3.127189 8 O 3.403886 3.624875 2.509130 1.219884 2.218938 9 O 1.219884 2.509132 3.624875 3.403885 2.218938 10 C 2.941273 2.494743 2.930380 3.484032 3.501314 11 C 2.542987 1.536130 2.520938 3.515987 3.517416 12 C 3.811603 2.438808 2.833741 4.195338 4.607615 13 C 4.195330 2.833752 2.438801 3.811602 4.607608 14 C 3.515955 2.520935 1.536130 2.542988 3.517393 15 C 3.483963 2.930358 2.494747 2.941302 3.501283 16 H 2.859950 2.191945 3.501910 4.380048 4.085315 17 H 2.563522 2.740326 3.329277 3.441851 3.063125 18 H 3.965925 3.469261 3.950212 4.581927 4.594579 19 H 5.237933 3.847426 3.274813 4.628014 5.569110 20 H 4.380013 3.501908 2.191946 2.859935 4.085279 21 H 4.581861 3.950203 3.469263 3.965940 4.594541 22 H 3.441736 3.329225 2.740318 2.563539 3.063054 23 H 4.628025 3.274822 3.847411 5.237937 5.569122 6 7 8 9 10 6 H 0.000000 7 H 2.363284 0.000000 8 O 4.333560 2.887917 0.000000 9 O 2.887936 4.333598 4.417492 0.000000 10 C 3.475758 3.960545 4.416727 3.573264 0.000000 11 C 2.185890 3.297371 4.656071 3.207266 1.535137 12 C 2.735845 3.265123 5.218131 4.614258 2.450843 13 C 3.265168 2.735815 4.614263 5.218115 2.838464 14 C 3.297391 2.185889 3.207288 4.656024 2.508087 15 C 3.960538 3.475761 3.573343 4.416618 1.525412 16 H 2.506298 4.202261 5.560658 3.107014 2.197939 17 H 3.755092 4.421937 4.336192 2.934190 1.120677 18 H 4.330683 4.919139 5.461634 4.433293 1.119166 19 H 4.133773 3.296494 5.277950 6.283703 3.847924 20 H 4.202285 2.506311 3.107015 5.560607 3.489229 21 H 4.919152 4.330684 4.433356 5.461523 2.183093 22 H 4.421894 3.755097 2.934288 4.336029 2.185261 23 H 3.296526 4.133718 6.283712 5.277961 3.284995 11 12 13 14 15 11 C 0.000000 12 C 1.504326 0.000000 13 C 2.393570 1.344067 0.000000 14 C 2.578874 2.393569 1.504326 0.000000 15 C 2.508084 2.838471 2.450848 1.535138 0.000000 16 H 1.118140 2.192756 3.358409 3.696713 3.489228 17 H 2.179662 3.430036 3.855673 3.271238 2.185262 18 H 2.175099 2.735506 3.252480 3.266608 2.183094 19 H 3.445852 2.175530 1.093133 2.255110 3.285000 20 H 3.696713 3.358409 2.192757 1.118140 2.197939 21 H 3.266622 3.252511 2.735525 2.175099 1.119166 22 H 3.271219 3.855669 3.430037 2.179661 1.120677 23 H 2.255110 1.093133 2.175529 3.445851 3.847933 16 17 18 19 20 16 H 0.000000 17 H 2.533102 0.000000 18 H 2.511005 1.807452 0.000000 19 H 4.336894 4.896386 4.113509 0.000000 20 H 4.814292 4.186204 4.170544 2.477093 0.000000 21 H 4.170561 2.929312 2.303223 3.295209 2.510995 22 H 4.186184 2.307213 2.929326 4.230999 2.533109 23 H 2.477092 4.230991 3.295190 2.632301 4.336894 21 22 23 21 H 0.000000 22 H 1.807452 0.000000 23 H 4.113548 4.896386 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962335 0.9036437 0.6746337 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4073852499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exoo_IRC_100.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909069186 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009048 -0.000000433 0.000000452 2 6 0.000000733 -0.000000181 0.000022146 3 6 0.000000711 0.000000138 0.000022118 4 6 -0.000009002 0.000000357 0.000000597 5 8 -0.000026385 -0.000000056 -0.000031029 6 1 0.000000334 0.000000336 0.000001632 7 1 0.000000321 -0.000000343 0.000001628 8 8 -0.000025482 -0.000001067 -0.000020651 9 8 -0.000025646 0.000000955 -0.000021102 10 6 0.000034847 0.000000236 0.000011810 11 6 0.000007241 -0.000000062 0.000010942 12 6 -0.000002722 -0.000000082 -0.000011150 13 6 -0.000002707 -0.000000005 -0.000011259 14 6 0.000007286 0.000000110 0.000010752 15 6 0.000034940 0.000000048 0.000011706 16 1 0.000000603 -0.000000007 0.000000960 17 1 0.000003667 0.000000035 0.000002412 18 1 0.000003895 0.000000014 -0.000000424 19 1 -0.000000890 0.000000020 -0.000002225 20 1 0.000000609 0.000000010 0.000000930 21 1 0.000003908 0.000000010 -0.000000440 22 1 0.000003680 0.000000001 0.000002403 23 1 -0.000000892 -0.000000034 -0.000002207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034940 RMS 0.000011028 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000916105 Magnitude of analytic gradient = 0.0000916070 Magnitude of difference = 0.0000000376 Angle between gradients (degrees)= 0.0234 Pt 23 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.168486644 at pt 277 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.342863 -1.143084 -0.178206 2 6 0 -0.023921 -0.774626 -0.816689 3 6 0 -0.024035 0.774665 -0.816651 4 6 0 -1.343048 1.142901 -0.178188 5 8 0 -2.075567 -0.000153 0.157275 6 1 0 0.000622 -1.181594 -1.860848 7 1 0 0.000482 1.181690 -1.860788 8 8 0 -1.879476 2.208610 0.076028 9 8 0 -1.879107 -2.208882 0.076022 10 6 0 1.104506 -0.762683 1.408227 11 6 0 1.191648 -1.289350 -0.031105 12 6 0 2.408008 -0.671824 -0.665239 13 6 0 2.407902 0.672243 -0.665182 14 6 0 1.191440 1.289524 -0.031006 15 6 0 1.104366 0.762729 1.408283 16 1 0 1.219191 -2.407056 -0.045672 17 1 0 0.171403 -1.153688 1.890255 18 1 0 1.975932 -1.151530 1.992990 19 1 0 3.196220 1.316439 -1.063311 20 1 0 1.218803 2.407235 -0.045484 21 1 0 1.975707 1.151693 1.993094 22 1 0 0.171180 1.153525 1.890321 23 1 0 3.196427 -1.315862 -1.063423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510970 0.000000 3 C 2.413438 1.549291 0.000000 4 C 2.285984 2.413439 1.510969 0.000000 5 O 1.398461 2.399514 2.399512 1.398461 0.000000 6 H 2.153537 1.120934 2.217635 3.168607 3.127169 7 H 3.168632 2.217636 1.120934 2.153536 3.127189 8 O 3.403886 3.624875 2.509130 1.219884 2.218938 9 O 1.219884 2.509132 3.624875 3.403885 2.218938 10 C 2.941273 2.494743 2.930380 3.484033 3.501314 11 C 2.542987 1.536130 2.520938 3.515987 3.517416 12 C 3.811603 2.438808 2.833741 4.195338 4.607615 13 C 4.195330 2.833752 2.438801 3.811602 4.607608 14 C 3.515955 2.520935 1.536130 2.542988 3.517392 15 C 3.483963 2.930358 2.494747 2.941302 3.501283 16 H 2.859950 2.191945 3.501910 4.380048 4.085315 17 H 2.563522 2.740327 3.329277 3.441851 3.063126 18 H 3.965925 3.469261 3.950212 4.581927 4.594580 19 H 5.237933 3.847426 3.274813 4.628014 5.569110 20 H 4.380013 3.501908 2.191946 2.859935 4.085279 21 H 4.581861 3.950203 3.469263 3.965940 4.594541 22 H 3.441735 3.329225 2.740318 2.563538 3.063053 23 H 4.628025 3.274822 3.847411 5.237937 5.569122 6 7 8 9 10 6 H 0.000000 7 H 2.363284 0.000000 8 O 4.333560 2.887917 0.000000 9 O 2.887936 4.333598 4.417492 0.000000 10 C 3.475758 3.960545 4.416728 3.573263 0.000000 11 C 2.185890 3.297371 4.656072 3.207266 1.535137 12 C 2.735845 3.265123 5.218131 4.614258 2.450843 13 C 3.265168 2.735815 4.614263 5.218115 2.838464 14 C 3.297391 2.185889 3.207288 4.656024 2.508087 15 C 3.960538 3.475761 3.573343 4.416617 1.525412 16 H 2.506298 4.202261 5.560658 3.107014 2.197939 17 H 3.755093 4.421937 4.336193 2.934190 1.120677 18 H 4.330683 4.919138 5.461634 4.433293 1.119166 19 H 4.133773 3.296494 5.277950 6.283703 3.847924 20 H 4.202285 2.506311 3.107015 5.560607 3.489229 21 H 4.919152 4.330684 4.433356 5.461522 2.183093 22 H 4.421893 3.755097 2.934289 4.336028 2.185261 23 H 3.296526 4.133717 6.283712 5.277961 3.284995 11 12 13 14 15 11 C 0.000000 12 C 1.504326 0.000000 13 C 2.393570 1.344067 0.000000 14 C 2.578874 2.393569 1.504326 0.000000 15 C 2.508084 2.838471 2.450848 1.535138 0.000000 16 H 1.118140 2.192756 3.358409 3.696713 3.489228 17 H 2.179662 3.430036 3.855673 3.271239 2.185262 18 H 2.175099 2.735505 3.252480 3.266608 2.183094 19 H 3.445852 2.175530 1.093133 2.255110 3.285001 20 H 3.696713 3.358409 2.192757 1.118140 2.197939 21 H 3.266622 3.252512 2.735525 2.175099 1.119166 22 H 3.271219 3.855669 3.430037 2.179661 1.120677 23 H 2.255110 1.093133 2.175529 3.445851 3.847934 16 17 18 19 20 16 H 0.000000 17 H 2.533102 0.000000 18 H 2.511005 1.807452 0.000000 19 H 4.336894 4.896386 4.113508 0.000000 20 H 4.814292 4.186204 4.170543 2.477093 0.000000 21 H 4.170561 2.929312 2.303223 3.295210 2.510995 22 H 4.186184 2.307213 2.929326 4.230999 2.533109 23 H 2.477092 4.230991 3.295189 2.632301 4.336894 21 22 23 21 H 0.000000 22 H 1.807452 0.000000 23 H 4.113548 4.896386 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962335 0.9036437 0.6746337 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4073849909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exoo_IRC_100.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909069193 A.U. after 2 cycles NFock= 1 Conv=0.88D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009006 -0.000000425 0.000000538 2 6 0.000000744 -0.000000182 0.000022141 3 6 0.000000701 0.000000135 0.000022111 4 6 -0.000009035 0.000000375 0.000000482 5 8 -0.000026426 -0.000000065 -0.000031065 6 1 0.000000342 0.000000334 0.000001633 7 1 0.000000315 -0.000000344 0.000001628 8 8 -0.000025417 -0.000001079 -0.000020490 9 8 -0.000025671 0.000000947 -0.000021193 10 6 0.000034814 0.000000241 0.000011810 11 6 0.000007244 -0.000000062 0.000010963 12 6 -0.000002694 -0.000000087 -0.000011083 13 6 -0.000002730 -0.000000010 -0.000011322 14 6 0.000007265 0.000000109 0.000010738 15 6 0.000034960 0.000000054 0.000011698 16 1 0.000000601 -0.000000007 0.000000968 17 1 0.000003656 0.000000051 0.000002404 18 1 0.000003881 0.000000006 -0.000000414 19 1 -0.000000892 0.000000017 -0.000002235 20 1 0.000000609 0.000000010 0.000000923 21 1 0.000003931 0.000000000 -0.000000458 22 1 0.000003697 0.000000019 0.000002420 23 1 -0.000000890 -0.000000036 -0.000002197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034960 RMS 0.000011027 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000916037 Magnitude of analytic gradient = 0.0000915950 Magnitude of difference = 0.0000002637 Angle between gradients (degrees)= 0.1648 Pt 23 Step number 5 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.168486816 at pt 277 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.342863 -1.143084 -0.178207 2 6 0 -0.023921 -0.774626 -0.816689 3 6 0 -0.024035 0.774665 -0.816651 4 6 0 -1.343048 1.142900 -0.178187 5 8 0 -2.075568 -0.000153 0.157274 6 1 0 0.000623 -1.181594 -1.860848 7 1 0 0.000481 1.181689 -1.860788 8 8 0 -1.879474 2.208610 0.076033 9 8 0 -1.879108 -2.208883 0.076020 10 6 0 1.104505 -0.762681 1.408228 11 6 0 1.191648 -1.289350 -0.031103 12 6 0 2.408008 -0.671825 -0.665238 13 6 0 2.407902 0.672242 -0.665184 14 6 0 1.191440 1.289524 -0.031007 15 6 0 1.104367 0.762731 1.408283 16 1 0 1.219190 -2.407056 -0.045670 17 1 0 0.171400 -1.153684 1.890255 18 1 0 1.975928 -1.151530 1.992992 19 1 0 3.196220 1.316438 -1.063314 20 1 0 1.218803 2.407235 -0.045487 21 1 0 1.975711 1.151693 1.993091 22 1 0 0.171184 1.153529 1.890322 23 1 0 3.196427 -1.315863 -1.063421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510970 0.000000 3 C 2.413438 1.549291 0.000000 4 C 2.285984 2.413439 1.510969 0.000000 5 O 1.398461 2.399514 2.399512 1.398461 0.000000 6 H 2.153537 1.120934 2.217635 3.168607 3.127169 7 H 3.168631 2.217636 1.120934 2.153536 3.127188 8 O 3.403886 3.624876 2.509130 1.219884 2.218938 9 O 1.219884 2.509131 3.624875 3.403885 2.218938 10 C 2.941274 2.494743 2.930379 3.484030 3.501313 11 C 2.542987 1.536130 2.520938 3.515986 3.517415 12 C 3.811603 2.438808 2.833741 4.195338 4.607615 13 C 4.195330 2.833751 2.438801 3.811602 4.607608 14 C 3.515955 2.520935 1.536130 2.542988 3.517393 15 C 3.483966 2.930359 2.494748 2.941302 3.501286 16 H 2.859949 2.191945 3.501910 4.380047 4.085315 17 H 2.563521 2.740325 3.329274 3.441846 3.063122 18 H 3.965924 3.469260 3.950213 4.581925 4.594578 19 H 5.237933 3.847425 3.274813 4.628014 5.569110 20 H 4.380013 3.501908 2.191946 2.859936 4.085280 21 H 4.581863 3.950203 3.469263 3.965941 4.594544 22 H 3.441741 3.329228 2.740320 2.563540 3.063059 23 H 4.628025 3.274822 3.847412 5.237937 5.569122 6 7 8 9 10 6 H 0.000000 7 H 2.363284 0.000000 8 O 4.333561 2.887918 0.000000 9 O 2.887935 4.333597 4.417492 0.000000 10 C 3.475758 3.960544 4.416723 3.573265 0.000000 11 C 2.185890 3.297372 4.656070 3.207267 1.535137 12 C 2.735845 3.265125 5.218130 4.614258 2.450844 13 C 3.265167 2.735815 4.614262 5.218115 2.838465 14 C 3.297391 2.185889 3.207287 4.656025 2.508087 15 C 3.960538 3.475761 3.573341 4.416621 1.525412 16 H 2.506298 4.202261 5.560656 3.107014 2.197939 17 H 3.755091 4.421935 4.336185 2.934191 1.120677 18 H 4.330683 4.919139 5.461630 4.433293 1.119166 19 H 4.133771 3.296494 5.277949 6.283703 3.847925 20 H 4.202285 2.506311 3.107015 5.560608 3.489230 21 H 4.919151 4.330684 4.433355 5.461526 2.183093 22 H 4.421896 3.755098 2.934286 4.336035 2.185261 23 H 3.296525 4.133719 6.283712 5.277961 3.284995 11 12 13 14 15 11 C 0.000000 12 C 1.504326 0.000000 13 C 2.393570 1.344067 0.000000 14 C 2.578874 2.393569 1.504326 0.000000 15 C 2.508084 2.838470 2.450847 1.535138 0.000000 16 H 1.118140 2.192756 3.358409 3.696713 3.489228 17 H 2.179662 3.430036 3.855673 3.271237 2.185262 18 H 2.175099 2.735507 3.252483 3.266610 2.183094 19 H 3.445852 2.175530 1.093133 2.255110 3.285000 20 H 3.696713 3.358409 2.192757 1.118140 2.197939 21 H 3.266620 3.252509 2.735523 2.175098 1.119166 22 H 3.271220 3.855669 3.430037 2.179661 1.120677 23 H 2.255110 1.093133 2.175529 3.445851 3.847932 16 17 18 19 20 16 H 0.000000 17 H 2.533103 0.000000 18 H 2.511004 1.807452 0.000000 19 H 4.336894 4.896387 4.113512 0.000000 20 H 4.814292 4.186203 4.170545 2.477093 0.000000 21 H 4.170559 2.929313 2.303223 3.295208 2.510995 22 H 4.186186 2.307213 2.929325 4.230998 2.533109 23 H 2.477092 4.230991 3.295191 2.632301 4.336894 21 22 23 21 H 0.000000 22 H 1.807452 0.000000 23 H 4.113544 4.896386 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962335 0.9036437 0.6746337 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4073860763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exoo_IRC_100.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909069163 A.U. after 4 cycles NFock= 3 Conv=0.96D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009075 -0.000000453 0.000000372 2 6 0.000000718 -0.000000184 0.000022139 3 6 0.000000719 0.000000133 0.000022110 4 6 -0.000008948 0.000000320 0.000000698 5 8 -0.000026369 -0.000000050 -0.000030995 6 1 0.000000331 0.000000337 0.000001632 7 1 0.000000325 -0.000000342 0.000001628 8 8 -0.000025517 -0.000001045 -0.000020704 9 8 -0.000025639 0.000000967 -0.000021086 10 6 0.000034845 0.000000262 0.000011811 11 6 0.000007224 -0.000000059 0.000010947 12 6 -0.000002750 -0.000000089 -0.000011199 13 6 -0.000002678 -0.000000014 -0.000011212 14 6 0.000007297 0.000000113 0.000010755 15 6 0.000034940 0.000000075 0.000011698 16 1 0.000000603 -0.000000006 0.000000958 17 1 0.000003665 0.000000027 0.000002425 18 1 0.000003915 0.000000016 -0.000000424 19 1 -0.000000892 0.000000016 -0.000002218 20 1 0.000000608 0.000000011 0.000000932 21 1 0.000003886 0.000000012 -0.000000441 22 1 0.000003681 -0.000000009 0.000002390 23 1 -0.000000891 -0.000000037 -0.000002217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034940 RMS 0.000011027 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000916023 Magnitude of analytic gradient = 0.0000915997 Magnitude of difference = 0.0000002635 Angle between gradients (degrees)= 0.1648 Pt 23 Step number 6 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.168488944 at pt 277 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.342863 -1.143084 -0.178206 2 6 0 -0.023922 -0.774626 -0.816690 3 6 0 -0.024035 0.774665 -0.816651 4 6 0 -1.343048 1.142901 -0.178188 5 8 0 -2.075567 -0.000153 0.157275 6 1 0 0.000622 -1.181594 -1.860848 7 1 0 0.000482 1.181690 -1.860788 8 8 0 -1.879475 2.208610 0.076029 9 8 0 -1.879108 -2.208882 0.076022 10 6 0 1.104506 -0.762683 1.408227 11 6 0 1.191648 -1.289350 -0.031105 12 6 0 2.408007 -0.671824 -0.665239 13 6 0 2.407902 0.672243 -0.665182 14 6 0 1.191440 1.289524 -0.031006 15 6 0 1.104366 0.762729 1.408283 16 1 0 1.219191 -2.407056 -0.045672 17 1 0 0.171403 -1.153688 1.890255 18 1 0 1.975932 -1.151530 1.992990 19 1 0 3.196220 1.316439 -1.063311 20 1 0 1.218803 2.407235 -0.045484 21 1 0 1.975708 1.151693 1.993094 22 1 0 0.171181 1.153526 1.890321 23 1 0 3.196427 -1.315862 -1.063423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510970 0.000000 3 C 2.413438 1.549291 0.000000 4 C 2.285984 2.413439 1.510969 0.000000 5 O 1.398461 2.399514 2.399512 1.398461 0.000000 6 H 2.153537 1.120934 2.217635 3.168607 3.127169 7 H 3.168632 2.217636 1.120934 2.153536 3.127189 8 O 3.403886 3.624875 2.509130 1.219884 2.218938 9 O 1.219884 2.509132 3.624875 3.403885 2.218938 10 C 2.941273 2.494743 2.930380 3.484032 3.501314 11 C 2.542987 1.536130 2.520938 3.515987 3.517415 12 C 3.811603 2.438808 2.833741 4.195338 4.607615 13 C 4.195330 2.833752 2.438801 3.811602 4.607608 14 C 3.515955 2.520935 1.536130 2.542988 3.517392 15 C 3.483963 2.930358 2.494747 2.941302 3.501283 16 H 2.859950 2.191945 3.501910 4.380048 4.085315 17 H 2.563522 2.740327 3.329277 3.441851 3.063125 18 H 3.965925 3.469261 3.950212 4.581927 4.594579 19 H 5.237933 3.847426 3.274813 4.628014 5.569110 20 H 4.380013 3.501908 2.191946 2.859935 4.085279 21 H 4.581861 3.950203 3.469263 3.965940 4.594541 22 H 3.441736 3.329225 2.740318 2.563539 3.063054 23 H 4.628025 3.274822 3.847411 5.237937 5.569121 6 7 8 9 10 6 H 0.000000 7 H 2.363284 0.000000 8 O 4.333560 2.887917 0.000000 9 O 2.887936 4.333598 4.417492 0.000000 10 C 3.475758 3.960545 4.416727 3.573264 0.000000 11 C 2.185890 3.297371 4.656072 3.207266 1.535137 12 C 2.735845 3.265123 5.218131 4.614258 2.450843 13 C 3.265168 2.735815 4.614263 5.218115 2.838464 14 C 3.297391 2.185889 3.207288 4.656024 2.508087 15 C 3.960538 3.475761 3.573343 4.416618 1.525412 16 H 2.506298 4.202261 5.560658 3.107014 2.197939 17 H 3.755092 4.421937 4.336192 2.934190 1.120677 18 H 4.330683 4.919139 5.461634 4.433293 1.119166 19 H 4.133773 3.296494 5.277950 6.283703 3.847924 20 H 4.202285 2.506311 3.107015 5.560607 3.489229 21 H 4.919152 4.330684 4.433357 5.461523 2.183093 22 H 4.421894 3.755097 2.934289 4.336029 2.185261 23 H 3.296526 4.133717 6.283712 5.277961 3.284995 11 12 13 14 15 11 C 0.000000 12 C 1.504326 0.000000 13 C 2.393570 1.344067 0.000000 14 C 2.578874 2.393569 1.504326 0.000000 15 C 2.508084 2.838471 2.450848 1.535138 0.000000 16 H 1.118140 2.192756 3.358409 3.696713 3.489228 17 H 2.179662 3.430036 3.855673 3.271238 2.185262 18 H 2.175099 2.735506 3.252480 3.266608 2.183094 19 H 3.445852 2.175530 1.093133 2.255110 3.285000 20 H 3.696713 3.358409 2.192757 1.118140 2.197939 21 H 3.266622 3.252511 2.735525 2.175099 1.119166 22 H 3.271219 3.855669 3.430037 2.179661 1.120677 23 H 2.255110 1.093133 2.175529 3.445851 3.847933 16 17 18 19 20 16 H 0.000000 17 H 2.533102 0.000000 18 H 2.511005 1.807452 0.000000 19 H 4.336894 4.896386 4.113509 0.000000 20 H 4.814292 4.186204 4.170544 2.477093 0.000000 21 H 4.170561 2.929312 2.303223 3.295209 2.510995 22 H 4.186184 2.307213 2.929326 4.230999 2.533109 23 H 2.477092 4.230991 3.295190 2.632301 4.336894 21 22 23 21 H 0.000000 22 H 1.807452 0.000000 23 H 4.113548 4.896386 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962335 0.9036437 0.6746337 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4073848369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exoo_IRC_100.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909069194 A.U. after 4 cycles NFock= 3 Conv=0.93D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009023 -0.000000430 0.000000486 2 6 0.000000742 -0.000000180 0.000022148 3 6 0.000000709 0.000000142 0.000022118 4 6 -0.000009001 0.000000395 0.000000579 5 8 -0.000026422 -0.000000061 -0.000031042 6 1 0.000000335 0.000000336 0.000001631 7 1 0.000000320 -0.000000343 0.000001629 8 8 -0.000025458 -0.000001093 -0.000020631 9 8 -0.000025656 0.000000946 -0.000021118 10 6 0.000034845 0.000000225 0.000011807 11 6 0.000007238 -0.000000063 0.000010943 12 6 -0.000002699 -0.000000086 -0.000011112 13 6 -0.000002728 -0.000000006 -0.000011297 14 6 0.000007281 0.000000108 0.000010746 15 6 0.000034929 0.000000036 0.000011702 16 1 0.000000601 -0.000000006 0.000000961 17 1 0.000003674 0.000000038 0.000002406 18 1 0.000003884 0.000000018 -0.000000430 19 1 -0.000000889 0.000000024 -0.000002231 20 1 0.000000610 0.000000010 0.000000931 21 1 0.000003924 0.000000014 -0.000000439 22 1 0.000003676 0.000000005 0.000002412 23 1 -0.000000894 -0.000000029 -0.000002198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034929 RMS 0.000011028 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000915960 Magnitude of analytic gradient = 0.0000916085 Magnitude of difference = 0.0000000894 Angle between gradients (degrees)= 0.0554 Pt 23 Step number 7 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.168484450 at pt 277 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.342863 -1.143084 -0.178206 2 6 0 -0.023921 -0.774626 -0.816689 3 6 0 -0.024035 0.774665 -0.816651 4 6 0 -1.343048 1.142901 -0.178188 5 8 0 -2.075567 -0.000153 0.157275 6 1 0 0.000623 -1.181594 -1.860848 7 1 0 0.000482 1.181690 -1.860788 8 8 0 -1.879475 2.208610 0.076029 9 8 0 -1.879107 -2.208882 0.076022 10 6 0 1.104506 -0.762683 1.408227 11 6 0 1.191648 -1.289350 -0.031104 12 6 0 2.408008 -0.671824 -0.665239 13 6 0 2.407902 0.672243 -0.665182 14 6 0 1.191440 1.289524 -0.031006 15 6 0 1.104366 0.762729 1.408283 16 1 0 1.219191 -2.407056 -0.045672 17 1 0 0.171403 -1.153688 1.890255 18 1 0 1.975932 -1.151530 1.992990 19 1 0 3.196220 1.316439 -1.063312 20 1 0 1.218803 2.407235 -0.045484 21 1 0 1.975708 1.151693 1.993094 22 1 0 0.171181 1.153526 1.890321 23 1 0 3.196427 -1.315862 -1.063423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510970 0.000000 3 C 2.413438 1.549291 0.000000 4 C 2.285984 2.413439 1.510969 0.000000 5 O 1.398461 2.399514 2.399512 1.398461 0.000000 6 H 2.153537 1.120934 2.217635 3.168607 3.127169 7 H 3.168632 2.217636 1.120934 2.153536 3.127189 8 O 3.403886 3.624875 2.509130 1.219884 2.218938 9 O 1.219884 2.509132 3.624875 3.403885 2.218938 10 C 2.941273 2.494743 2.930380 3.484032 3.501314 11 C 2.542987 1.536130 2.520938 3.515987 3.517416 12 C 3.811603 2.438808 2.833741 4.195338 4.607615 13 C 4.195330 2.833752 2.438801 3.811602 4.607608 14 C 3.515955 2.520935 1.536130 2.542988 3.517393 15 C 3.483963 2.930358 2.494747 2.941302 3.501284 16 H 2.859950 2.191945 3.501910 4.380048 4.085315 17 H 2.563522 2.740326 3.329277 3.441851 3.063125 18 H 3.965925 3.469261 3.950213 4.581927 4.594580 19 H 5.237933 3.847426 3.274813 4.628014 5.569110 20 H 4.380013 3.501908 2.191946 2.859935 4.085279 21 H 4.581861 3.950203 3.469263 3.965940 4.594541 22 H 3.441736 3.329225 2.740318 2.563539 3.063054 23 H 4.628025 3.274822 3.847412 5.237937 5.569122 6 7 8 9 10 6 H 0.000000 7 H 2.363284 0.000000 8 O 4.333560 2.887917 0.000000 9 O 2.887936 4.333598 4.417492 0.000000 10 C 3.475758 3.960545 4.416727 3.573264 0.000000 11 C 2.185890 3.297371 4.656071 3.207266 1.535137 12 C 2.735845 3.265123 5.218131 4.614258 2.450843 13 C 3.265168 2.735815 4.614263 5.218115 2.838465 14 C 3.297391 2.185889 3.207288 4.656024 2.508087 15 C 3.960538 3.475761 3.573343 4.416618 1.525412 16 H 2.506298 4.202261 5.560658 3.107014 2.197939 17 H 3.755092 4.421937 4.336192 2.934190 1.120677 18 H 4.330683 4.919139 5.461634 4.433293 1.119166 19 H 4.133773 3.296494 5.277949 6.283703 3.847924 20 H 4.202285 2.506311 3.107015 5.560607 3.489229 21 H 4.919152 4.330684 4.433356 5.461523 2.183093 22 H 4.421894 3.755097 2.934288 4.336029 2.185261 23 H 3.296526 4.133718 6.283712 5.277961 3.284995 11 12 13 14 15 11 C 0.000000 12 C 1.504326 0.000000 13 C 2.393570 1.344067 0.000000 14 C 2.578874 2.393569 1.504326 0.000000 15 C 2.508084 2.838471 2.450848 1.535138 0.000000 16 H 1.118140 2.192756 3.358409 3.696713 3.489228 17 H 2.179662 3.430036 3.855673 3.271238 2.185262 18 H 2.175099 2.735506 3.252480 3.266609 2.183094 19 H 3.445852 2.175530 1.093133 2.255110 3.285001 20 H 3.696713 3.358409 2.192757 1.118140 2.197939 21 H 3.266622 3.252511 2.735525 2.175099 1.119166 22 H 3.271219 3.855669 3.430037 2.179661 1.120677 23 H 2.255110 1.093133 2.175529 3.445851 3.847933 16 17 18 19 20 16 H 0.000000 17 H 2.533102 0.000000 18 H 2.511005 1.807452 0.000000 19 H 4.336894 4.896386 4.113509 0.000000 20 H 4.814292 4.186204 4.170544 2.477093 0.000000 21 H 4.170561 2.929312 2.303223 3.295210 2.510995 22 H 4.186184 2.307213 2.929326 4.230999 2.533109 23 H 2.477092 4.230991 3.295189 2.632301 4.336894 21 22 23 21 H 0.000000 22 H 1.807452 0.000000 23 H 4.113548 4.896386 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962335 0.9036437 0.6746337 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4073851411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exoo_IRC_100.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909069185 A.U. after 2 cycles NFock= 1 Conv=0.83D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009059 -0.000000434 0.000000417 2 6 0.000000724 -0.000000181 0.000022135 3 6 0.000000713 0.000000136 0.000022117 4 6 -0.000008947 0.000000357 0.000000689 5 8 -0.000026333 -0.000000059 -0.000030916 6 1 0.000000337 0.000000337 0.000001632 7 1 0.000000321 -0.000000341 0.000001629 8 8 -0.000025557 -0.000001071 -0.000020787 9 8 -0.000025658 0.000000956 -0.000021131 10 6 0.000034846 0.000000241 0.000011807 11 6 0.000007233 -0.000000062 0.000010954 12 6 -0.000002763 -0.000000082 -0.000011226 13 6 -0.000002664 -0.000000007 -0.000011184 14 6 0.000007286 0.000000110 0.000010757 15 6 0.000034940 0.000000054 0.000011705 16 1 0.000000603 -0.000000007 0.000000963 17 1 0.000003668 0.000000036 0.000002417 18 1 0.000003898 0.000000013 -0.000000427 19 1 -0.000000886 0.000000018 -0.000002217 20 1 0.000000609 0.000000010 0.000000927 21 1 0.000003908 0.000000009 -0.000000440 22 1 0.000003680 0.000000001 0.000002403 23 1 -0.000000899 -0.000000036 -0.000002222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034940 RMS 0.000011029 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000916071 Magnitude of analytic gradient = 0.0000916101 Magnitude of difference = 0.0000002878 Angle between gradients (degrees)= 0.1800 Pt 23 Step number 8 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.168483420 at pt 277 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.342863 -1.143083 -0.178205 2 6 0 -0.023922 -0.774626 -0.816690 3 6 0 -0.024035 0.774666 -0.816651 4 6 0 -1.343048 1.142901 -0.178188 5 8 0 -2.075566 -0.000153 0.157278 6 1 0 0.000622 -1.181593 -1.860848 7 1 0 0.000482 1.181690 -1.860788 8 8 0 -1.879477 2.208610 0.076026 9 8 0 -1.879108 -2.208882 0.076021 10 6 0 1.104507 -0.762684 1.408227 11 6 0 1.191648 -1.289350 -0.031105 12 6 0 2.408007 -0.671824 -0.665240 13 6 0 2.407902 0.672243 -0.665182 14 6 0 1.191440 1.289524 -0.031005 15 6 0 1.104366 0.762729 1.408284 16 1 0 1.219191 -2.407056 -0.045673 17 1 0 0.171404 -1.153689 1.890255 18 1 0 1.975933 -1.151531 1.992989 19 1 0 3.196221 1.316439 -1.063310 20 1 0 1.218803 2.407235 -0.045483 21 1 0 1.975707 1.151692 1.993095 22 1 0 0.171180 1.153524 1.890321 23 1 0 3.196426 -1.315861 -1.063425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510970 0.000000 3 C 2.413438 1.549291 0.000000 4 C 2.285984 2.413439 1.510969 0.000000 5 O 1.398461 2.399513 2.399512 1.398461 0.000000 6 H 2.153537 1.120934 2.217635 3.168606 3.127170 7 H 3.168633 2.217636 1.120934 2.153536 3.127190 8 O 3.403886 3.624875 2.509130 1.219884 2.218938 9 O 1.219884 2.509132 3.624875 3.403885 2.218938 10 C 2.941273 2.494743 2.930380 3.484033 3.501312 11 C 2.542986 1.536130 2.520938 3.515987 3.517415 12 C 3.811603 2.438808 2.833741 4.195338 4.607614 13 C 4.195330 2.833752 2.438801 3.811602 4.607607 14 C 3.515955 2.520935 1.536130 2.542988 3.517391 15 C 3.483963 2.930358 2.494747 2.941302 3.501281 16 H 2.859949 2.191945 3.501909 4.380048 4.085314 17 H 2.563522 2.740327 3.329277 3.441852 3.063124 18 H 3.965925 3.469261 3.950212 4.581927 4.594578 19 H 5.237933 3.847426 3.274814 4.628014 5.569110 20 H 4.380013 3.501908 2.191946 2.859935 4.085278 21 H 4.581861 3.950203 3.469263 3.965940 4.594538 22 H 3.441734 3.329224 2.740318 2.563538 3.063050 23 H 4.628025 3.274822 3.847411 5.237937 5.569121 6 7 8 9 10 6 H 0.000000 7 H 2.363284 0.000000 8 O 4.333559 2.887915 0.000000 9 O 2.887935 4.333598 4.417492 0.000000 10 C 3.475758 3.960545 4.416730 3.573264 0.000000 11 C 2.185890 3.297371 4.656073 3.207267 1.535137 12 C 2.735845 3.265123 5.218132 4.614258 2.450843 13 C 3.265169 2.735815 4.614264 5.218115 2.838464 14 C 3.297392 2.185889 3.207290 4.656024 2.508087 15 C 3.960538 3.475761 3.573346 4.416617 1.525412 16 H 2.506298 4.202261 5.560659 3.107014 2.197939 17 H 3.755093 4.421938 4.336196 2.934191 1.120677 18 H 4.330683 4.919138 5.461637 4.433294 1.119166 19 H 4.133774 3.296494 5.277951 6.283703 3.847923 20 H 4.202286 2.506311 3.107017 5.560607 3.489229 21 H 4.919152 4.330684 4.433360 5.461523 2.183093 22 H 4.421893 3.755097 2.934292 4.336028 2.185261 23 H 3.296525 4.133717 6.283713 5.277961 3.284995 11 12 13 14 15 11 C 0.000000 12 C 1.504326 0.000000 13 C 2.393570 1.344067 0.000000 14 C 2.578874 2.393569 1.504326 0.000000 15 C 2.508084 2.838472 2.450848 1.535138 0.000000 16 H 1.118140 2.192756 3.358409 3.696713 3.489228 17 H 2.179662 3.430036 3.855673 3.271239 2.185262 18 H 2.175098 2.735505 3.252479 3.266608 2.183094 19 H 3.445852 2.175530 1.093133 2.255110 3.285000 20 H 3.696713 3.358409 2.192757 1.118140 2.197939 21 H 3.266622 3.252513 2.735525 2.175099 1.119166 22 H 3.271219 3.855669 3.430037 2.179661 1.120677 23 H 2.255110 1.093133 2.175529 3.445851 3.847934 16 17 18 19 20 16 H 0.000000 17 H 2.533102 0.000000 18 H 2.511005 1.807452 0.000000 19 H 4.336894 4.896386 4.113507 0.000000 20 H 4.814292 4.186205 4.170543 2.477093 0.000000 21 H 4.170561 2.929312 2.303223 3.295210 2.510995 22 H 4.186184 2.307213 2.929326 4.230999 2.533110 23 H 2.477092 4.230991 3.295190 2.632301 4.336894 21 22 23 21 H 0.000000 22 H 1.807452 0.000000 23 H 4.113549 4.896386 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962335 0.9036436 0.6746337 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4073825450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exoo_IRC_100.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909069260 A.U. after 5 cycles NFock= 4 Conv=0.31D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009007 -0.000000454 0.000000508 2 6 0.000000750 -0.000000182 0.000022151 3 6 0.000000708 0.000000146 0.000022118 4 6 -0.000009048 0.000000412 0.000000500 5 8 -0.000026478 -0.000000057 -0.000031089 6 1 0.000000333 0.000000335 0.000001633 7 1 0.000000321 -0.000000344 0.000001627 8 8 -0.000025406 -0.000001093 -0.000020554 9 8 -0.000025640 0.000000967 -0.000021100 10 6 0.000034844 0.000000218 0.000011805 11 6 0.000007246 -0.000000063 0.000010933 12 6 -0.000002683 -0.000000081 -0.000011080 13 6 -0.000002745 -0.000000002 -0.000011329 14 6 0.000007278 0.000000106 0.000010757 15 6 0.000034941 0.000000030 0.000011707 16 1 0.000000603 -0.000000007 0.000000958 17 1 0.000003668 0.000000037 0.000002408 18 1 0.000003889 0.000000014 -0.000000424 19 1 -0.000000891 0.000000023 -0.000002235 20 1 0.000000609 0.000000010 0.000000932 21 1 0.000003917 0.000000009 -0.000000443 22 1 0.000003683 0.000000004 0.000002410 23 1 -0.000000890 -0.000000029 -0.000002193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034941 RMS 0.000011029 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000916112 Magnitude of analytic gradient = 0.0000916100 Magnitude of difference = 0.0000002736 Angle between gradients (degrees)= 0.1711 Pt 23 Step number 9 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.168476974 at pt 277 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.342863 -1.143084 -0.178206 2 6 0 -0.023921 -0.774626 -0.816689 3 6 0 -0.024035 0.774665 -0.816651 4 6 0 -1.343048 1.142901 -0.178188 5 8 0 -2.075567 -0.000153 0.157275 6 1 0 0.000622 -1.181594 -1.860848 7 1 0 0.000482 1.181690 -1.860788 8 8 0 -1.879475 2.208610 0.076029 9 8 0 -1.879107 -2.208882 0.076022 10 6 0 1.104506 -0.762683 1.408227 11 6 0 1.191648 -1.289350 -0.031104 12 6 0 2.408008 -0.671824 -0.665239 13 6 0 2.407902 0.672243 -0.665182 14 6 0 1.191440 1.289524 -0.031006 15 6 0 1.104366 0.762729 1.408283 16 1 0 1.219191 -2.407056 -0.045672 17 1 0 0.171403 -1.153688 1.890255 18 1 0 1.975932 -1.151530 1.992990 19 1 0 3.196220 1.316439 -1.063311 20 1 0 1.218803 2.407235 -0.045484 21 1 0 1.975708 1.151693 1.993094 22 1 0 0.171181 1.153526 1.890321 23 1 0 3.196427 -1.315862 -1.063423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510970 0.000000 3 C 2.413438 1.549291 0.000000 4 C 2.285984 2.413439 1.510969 0.000000 5 O 1.398461 2.399514 2.399512 1.398461 0.000000 6 H 2.153537 1.120934 2.217635 3.168607 3.127169 7 H 3.168632 2.217636 1.120934 2.153536 3.127189 8 O 3.403886 3.624875 2.509130 1.219884 2.218938 9 O 1.219884 2.509132 3.624875 3.403885 2.218938 10 C 2.941273 2.494743 2.930380 3.484032 3.501314 11 C 2.542987 1.536130 2.520938 3.515987 3.517416 12 C 3.811603 2.438808 2.833741 4.195338 4.607615 13 C 4.195330 2.833752 2.438801 3.811602 4.607608 14 C 3.515955 2.520935 1.536130 2.542988 3.517393 15 C 3.483963 2.930358 2.494747 2.941302 3.501283 16 H 2.859950 2.191945 3.501910 4.380048 4.085315 17 H 2.563522 2.740326 3.329277 3.441851 3.063125 18 H 3.965925 3.469261 3.950212 4.581927 4.594580 19 H 5.237933 3.847426 3.274813 4.628014 5.569110 20 H 4.380013 3.501908 2.191946 2.859935 4.085279 21 H 4.581861 3.950203 3.469263 3.965940 4.594541 22 H 3.441736 3.329225 2.740318 2.563539 3.063054 23 H 4.628025 3.274822 3.847411 5.237937 5.569122 6 7 8 9 10 6 H 0.000000 7 H 2.363284 0.000000 8 O 4.333560 2.887917 0.000000 9 O 2.887936 4.333598 4.417492 0.000000 10 C 3.475758 3.960545 4.416727 3.573264 0.000000 11 C 2.185890 3.297371 4.656071 3.207266 1.535137 12 C 2.735845 3.265123 5.218131 4.614258 2.450843 13 C 3.265168 2.735815 4.614263 5.218115 2.838464 14 C 3.297391 2.185889 3.207288 4.656024 2.508087 15 C 3.960538 3.475761 3.573343 4.416618 1.525412 16 H 2.506298 4.202261 5.560658 3.107014 2.197939 17 H 3.755092 4.421937 4.336192 2.934190 1.120677 18 H 4.330683 4.919139 5.461634 4.433293 1.119166 19 H 4.133773 3.296494 5.277949 6.283703 3.847924 20 H 4.202285 2.506311 3.107015 5.560607 3.489229 21 H 4.919152 4.330684 4.433356 5.461523 2.183093 22 H 4.421894 3.755097 2.934289 4.336029 2.185261 23 H 3.296526 4.133718 6.283712 5.277961 3.284995 11 12 13 14 15 11 C 0.000000 12 C 1.504326 0.000000 13 C 2.393570 1.344067 0.000000 14 C 2.578874 2.393569 1.504326 0.000000 15 C 2.508084 2.838471 2.450848 1.535138 0.000000 16 H 1.118140 2.192756 3.358409 3.696713 3.489228 17 H 2.179662 3.430036 3.855673 3.271238 2.185262 18 H 2.175099 2.735505 3.252480 3.266608 2.183094 19 H 3.445852 2.175530 1.093133 2.255110 3.285000 20 H 3.696713 3.358409 2.192757 1.118140 2.197939 21 H 3.266622 3.252511 2.735525 2.175099 1.119166 22 H 3.271219 3.855669 3.430037 2.179661 1.120677 23 H 2.255110 1.093133 2.175529 3.445851 3.847933 16 17 18 19 20 16 H 0.000000 17 H 2.533102 0.000000 18 H 2.511005 1.807452 0.000000 19 H 4.336894 4.896386 4.113509 0.000000 20 H 4.814292 4.186204 4.170544 2.477093 0.000000 21 H 4.170561 2.929312 2.303223 3.295210 2.510995 22 H 4.186184 2.307213 2.929326 4.230999 2.533109 23 H 2.477092 4.230991 3.295190 2.632301 4.336894 21 22 23 21 H 0.000000 22 H 1.807452 0.000000 23 H 4.113548 4.896386 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962335 0.9036437 0.6746337 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4073847917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exoo_IRC_100.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909069186 A.U. after 5 cycles NFock= 4 Conv=0.30D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009049 -0.000000411 0.000000457 2 6 0.000000725 -0.000000177 0.000022140 3 6 0.000000707 0.000000132 0.000022112 4 6 -0.000008999 0.000000319 0.000000575 5 8 -0.000026355 -0.000000056 -0.000031029 6 1 0.000000336 0.000000336 0.000001632 7 1 0.000000321 -0.000000344 0.000001628 8 8 -0.000025491 -0.000001043 -0.000020620 9 8 -0.000025653 0.000000948 -0.000021109 10 6 0.000034841 0.000000239 0.000011809 11 6 0.000007237 -0.000000063 0.000010946 12 6 -0.000002719 -0.000000080 -0.000011145 13 6 -0.000002707 -0.000000005 -0.000011265 14 6 0.000007279 0.000000111 0.000010755 15 6 0.000034942 0.000000051 0.000011704 16 1 0.000000603 -0.000000007 0.000000961 17 1 0.000003664 0.000000037 0.000002414 18 1 0.000003898 0.000000011 -0.000000421 19 1 -0.000000893 0.000000017 -0.000002225 20 1 0.000000609 0.000000010 0.000000929 21 1 0.000003909 0.000000007 -0.000000446 22 1 0.000003684 0.000000003 0.000002405 23 1 -0.000000888 -0.000000038 -0.000002208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034942 RMS 0.000011026 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000916079 Magnitude of analytic gradient = 0.0000915917 Magnitude of difference = 0.0000000810 Angle between gradients (degrees)= 0.0496 Pt 23 Step number 10 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.168486051 at pt 277 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.342863 -1.143084 -0.178206 2 6 0 -0.023921 -0.774626 -0.816689 3 6 0 -0.024035 0.774665 -0.816651 4 6 0 -1.343048 1.142901 -0.178188 5 8 0 -2.075567 -0.000153 0.157275 6 1 0 0.000622 -1.181594 -1.860848 7 1 0 0.000482 1.181690 -1.860788 8 8 0 -1.879475 2.208610 0.076029 9 8 0 -1.879108 -2.208882 0.076022 10 6 0 1.104506 -0.762683 1.408227 11 6 0 1.191648 -1.289350 -0.031104 12 6 0 2.408008 -0.671824 -0.665239 13 6 0 2.407902 0.672243 -0.665183 14 6 0 1.191440 1.289524 -0.031006 15 6 0 1.104366 0.762729 1.408283 16 1 0 1.219191 -2.407056 -0.045672 17 1 0 0.171403 -1.153688 1.890255 18 1 0 1.975932 -1.151530 1.992990 19 1 0 3.196220 1.316439 -1.063312 20 1 0 1.218803 2.407235 -0.045484 21 1 0 1.975708 1.151693 1.993094 22 1 0 0.171181 1.153526 1.890321 23 1 0 3.196427 -1.315862 -1.063423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510970 0.000000 3 C 2.413438 1.549291 0.000000 4 C 2.285984 2.413439 1.510969 0.000000 5 O 1.398461 2.399514 2.399512 1.398461 0.000000 6 H 2.153537 1.120934 2.217635 3.168607 3.127169 7 H 3.168632 2.217636 1.120934 2.153536 3.127189 8 O 3.403886 3.624875 2.509130 1.219884 2.218938 9 O 1.219884 2.509132 3.624875 3.403885 2.218938 10 C 2.941274 2.494743 2.930380 3.484032 3.501314 11 C 2.542987 1.536130 2.520938 3.515987 3.517415 12 C 3.811603 2.438808 2.833741 4.195338 4.607615 13 C 4.195330 2.833752 2.438801 3.811602 4.607608 14 C 3.515955 2.520935 1.536130 2.542988 3.517392 15 C 3.483963 2.930358 2.494747 2.941302 3.501283 16 H 2.859950 2.191945 3.501910 4.380048 4.085315 17 H 2.563522 2.740326 3.329277 3.441851 3.063125 18 H 3.965925 3.469261 3.950212 4.581927 4.594579 19 H 5.237933 3.847426 3.274813 4.628014 5.569110 20 H 4.380013 3.501908 2.191946 2.859935 4.085279 21 H 4.581861 3.950203 3.469263 3.965940 4.594541 22 H 3.441736 3.329225 2.740318 2.563539 3.063054 23 H 4.628025 3.274822 3.847411 5.237937 5.569122 6 7 8 9 10 6 H 0.000000 7 H 2.363284 0.000000 8 O 4.333560 2.887917 0.000000 9 O 2.887936 4.333598 4.417492 0.000000 10 C 3.475758 3.960545 4.416727 3.573264 0.000000 11 C 2.185890 3.297371 4.656071 3.207266 1.535137 12 C 2.735845 3.265123 5.218131 4.614258 2.450843 13 C 3.265168 2.735815 4.614263 5.218115 2.838464 14 C 3.297391 2.185889 3.207288 4.656024 2.508087 15 C 3.960538 3.475761 3.573343 4.416618 1.525412 16 H 2.506298 4.202261 5.560658 3.107014 2.197939 17 H 3.755092 4.421937 4.336192 2.934190 1.120677 18 H 4.330683 4.919139 5.461634 4.433293 1.119166 19 H 4.133773 3.296494 5.277950 6.283703 3.847924 20 H 4.202285 2.506311 3.107015 5.560607 3.489229 21 H 4.919152 4.330684 4.433356 5.461523 2.183093 22 H 4.421894 3.755097 2.934289 4.336030 2.185261 23 H 3.296526 4.133718 6.283712 5.277961 3.284995 11 12 13 14 15 11 C 0.000000 12 C 1.504326 0.000000 13 C 2.393570 1.344067 0.000000 14 C 2.578874 2.393569 1.504326 0.000000 15 C 2.508084 2.838471 2.450848 1.535138 0.000000 16 H 1.118140 2.192756 3.358409 3.696713 3.489228 17 H 2.179662 3.430036 3.855673 3.271238 2.185262 18 H 2.175099 2.735505 3.252480 3.266608 2.183094 19 H 3.445852 2.175530 1.093133 2.255110 3.285000 20 H 3.696713 3.358409 2.192757 1.118140 2.197939 21 H 3.266622 3.252511 2.735525 2.175099 1.119166 22 H 3.271219 3.855669 3.430037 2.179661 1.120677 23 H 2.255110 1.093133 2.175529 3.445851 3.847933 16 17 18 19 20 16 H 0.000000 17 H 2.533102 0.000000 18 H 2.511005 1.807452 0.000000 19 H 4.336894 4.896386 4.113509 0.000000 20 H 4.814292 4.186204 4.170544 2.477093 0.000000 21 H 4.170561 2.929312 2.303223 3.295209 2.510995 22 H 4.186184 2.307213 2.929326 4.230999 2.533109 23 H 2.477092 4.230991 3.295190 2.632301 4.336894 21 22 23 21 H 0.000000 22 H 1.807452 0.000000 23 H 4.113548 4.896386 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962335 0.9036437 0.6746337 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4073847032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exoo_IRC_100.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909069190 A.U. after 2 cycles NFock= 1 Conv=0.27D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009034 -0.000000436 0.000000468 2 6 0.000000736 -0.000000180 0.000022143 3 6 0.000000713 0.000000138 0.000022117 4 6 -0.000008988 0.000000361 0.000000621 5 8 -0.000026436 -0.000000058 -0.000031082 6 1 0.000000332 0.000000336 0.000001632 7 1 0.000000319 -0.000000342 0.000001628 8 8 -0.000025464 -0.000001066 -0.000020639 9 8 -0.000025629 0.000000954 -0.000021084 10 6 0.000034839 0.000000234 0.000011805 11 6 0.000007240 -0.000000061 0.000010939 12 6 -0.000002719 -0.000000082 -0.000011143 13 6 -0.000002710 -0.000000004 -0.000011265 14 6 0.000007284 0.000000109 0.000010750 15 6 0.000034935 0.000000047 0.000011702 16 1 0.000000603 -0.000000006 0.000000960 17 1 0.000003666 0.000000036 0.000002411 18 1 0.000003894 0.000000014 -0.000000423 19 1 -0.000000890 0.000000020 -0.000002225 20 1 0.000000609 0.000000010 0.000000930 21 1 0.000003909 0.000000009 -0.000000442 22 1 0.000003681 0.000000002 0.000002404 23 1 -0.000000892 -0.000000033 -0.000002206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034935 RMS 0.000011029 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000915948 Magnitude of analytic gradient = 0.0000916127 Magnitude of difference = 0.0000000872 Angle between gradients (degrees)= 0.0534 Pt 23 Step number 11 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.168482658 at pt 277 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.342863 -1.143084 -0.178206 2 6 0 -0.023921 -0.774626 -0.816690 3 6 0 -0.024035 0.774665 -0.816651 4 6 0 -1.343048 1.142901 -0.178188 5 8 0 -2.075568 -0.000153 0.157274 6 1 0 0.000622 -1.181594 -1.860848 7 1 0 0.000482 1.181690 -1.860788 8 8 0 -1.879475 2.208610 0.076029 9 8 0 -1.879107 -2.208882 0.076023 10 6 0 1.104506 -0.762683 1.408227 11 6 0 1.191648 -1.289350 -0.031105 12 6 0 2.408008 -0.671824 -0.665239 13 6 0 2.407902 0.672243 -0.665182 14 6 0 1.191440 1.289524 -0.031006 15 6 0 1.104366 0.762729 1.408283 16 1 0 1.219191 -2.407056 -0.045672 17 1 0 0.171403 -1.153688 1.890255 18 1 0 1.975932 -1.151530 1.992990 19 1 0 3.196220 1.316439 -1.063311 20 1 0 1.218803 2.407235 -0.045484 21 1 0 1.975707 1.151693 1.993094 22 1 0 0.171180 1.153525 1.890321 23 1 0 3.196427 -1.315862 -1.063423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510970 0.000000 3 C 2.413438 1.549291 0.000000 4 C 2.285984 2.413439 1.510969 0.000000 5 O 1.398461 2.399514 2.399512 1.398461 0.000000 6 H 2.153537 1.120934 2.217635 3.168607 3.127169 7 H 3.168632 2.217636 1.120934 2.153536 3.127189 8 O 3.403886 3.624875 2.509130 1.219884 2.218938 9 O 1.219884 2.509132 3.624875 3.403885 2.218938 10 C 2.941273 2.494743 2.930380 3.484033 3.501315 11 C 2.542987 1.536130 2.520938 3.515987 3.517416 12 C 3.811603 2.438808 2.833741 4.195338 4.607615 13 C 4.195330 2.833752 2.438801 3.811602 4.607608 14 C 3.515955 2.520935 1.536130 2.542988 3.517393 15 C 3.483963 2.930358 2.494747 2.941302 3.501284 16 H 2.859950 2.191945 3.501910 4.380048 4.085316 17 H 2.563522 2.740326 3.329277 3.441851 3.063126 18 H 3.965925 3.469261 3.950212 4.581927 4.594580 19 H 5.237933 3.847426 3.274813 4.628014 5.569110 20 H 4.380013 3.501908 2.191946 2.859935 4.085279 21 H 4.581861 3.950203 3.469263 3.965940 4.594542 22 H 3.441736 3.329225 2.740318 2.563539 3.063054 23 H 4.628025 3.274822 3.847411 5.237937 5.569122 6 7 8 9 10 6 H 0.000000 7 H 2.363284 0.000000 8 O 4.333560 2.887917 0.000000 9 O 2.887936 4.333598 4.417492 0.000000 10 C 3.475758 3.960545 4.416727 3.573263 0.000000 11 C 2.185890 3.297371 4.656071 3.207266 1.535137 12 C 2.735845 3.265123 5.218130 4.614257 2.450843 13 C 3.265168 2.735815 4.614263 5.218114 2.838464 14 C 3.297391 2.185889 3.207288 4.656024 2.508087 15 C 3.960538 3.475761 3.573343 4.416617 1.525412 16 H 2.506298 4.202261 5.560658 3.107013 2.197939 17 H 3.755092 4.421937 4.336192 2.934189 1.120677 18 H 4.330683 4.919138 5.461634 4.433292 1.119166 19 H 4.133773 3.296494 5.277949 6.283703 3.847924 20 H 4.202285 2.506311 3.107015 5.560607 3.489229 21 H 4.919152 4.330684 4.433356 5.461522 2.183093 22 H 4.421893 3.755097 2.934288 4.336028 2.185261 23 H 3.296526 4.133717 6.283712 5.277961 3.284995 11 12 13 14 15 11 C 0.000000 12 C 1.504326 0.000000 13 C 2.393570 1.344067 0.000000 14 C 2.578874 2.393569 1.504326 0.000000 15 C 2.508084 2.838471 2.450848 1.535138 0.000000 16 H 1.118140 2.192756 3.358409 3.696713 3.489228 17 H 2.179662 3.430036 3.855673 3.271239 2.185262 18 H 2.175099 2.735505 3.252480 3.266608 2.183094 19 H 3.445852 2.175530 1.093133 2.255110 3.285000 20 H 3.696713 3.358409 2.192757 1.118140 2.197939 21 H 3.266622 3.252512 2.735525 2.175099 1.119166 22 H 3.271219 3.855669 3.430037 2.179661 1.120677 23 H 2.255110 1.093133 2.175529 3.445851 3.847933 16 17 18 19 20 16 H 0.000000 17 H 2.533102 0.000000 18 H 2.511005 1.807452 0.000000 19 H 4.336894 4.896386 4.113509 0.000000 20 H 4.814292 4.186204 4.170543 2.477093 0.000000 21 H 4.170561 2.929312 2.303223 3.295210 2.510995 22 H 4.186184 2.307213 2.929326 4.230999 2.533109 23 H 2.477092 4.230991 3.295189 2.632301 4.336894 21 22 23 21 H 0.000000 22 H 1.807452 0.000000 23 H 4.113548 4.896386 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962335 0.9036437 0.6746337 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4073858782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exoo_IRC_100.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909069162 A.U. after 4 cycles NFock= 3 Conv=0.34D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009037 -0.000000421 0.000000461 2 6 0.000000731 -0.000000180 0.000022142 3 6 0.000000705 0.000000136 0.000022112 4 6 -0.000009006 0.000000357 0.000000555 5 8 -0.000026352 -0.000000058 -0.000030991 6 1 0.000000338 0.000000336 0.000001632 7 1 0.000000322 -0.000000343 0.000001628 8 8 -0.000025489 -0.000001072 -0.000020630 9 8 -0.000025667 0.000000951 -0.000021127 10 6 0.000034842 0.000000234 0.000011808 11 6 0.000007236 -0.000000062 0.000010950 12 6 -0.000002716 -0.000000082 -0.000011141 13 6 -0.000002710 -0.000000005 -0.000011268 14 6 0.000007277 0.000000109 0.000010755 15 6 0.000034940 0.000000046 0.000011704 16 1 0.000000602 -0.000000007 0.000000962 17 1 0.000003666 0.000000038 0.000002413 18 1 0.000003895 0.000000013 -0.000000424 19 1 -0.000000890 0.000000020 -0.000002228 20 1 0.000000609 0.000000010 0.000000929 21 1 0.000003914 0.000000009 -0.000000445 22 1 0.000003683 0.000000004 0.000002408 23 1 -0.000000892 -0.000000034 -0.000002206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034940 RMS 0.000011026 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000916058 Magnitude of analytic gradient = 0.0000915886 Magnitude of difference = 0.0000000924 Angle between gradients (degrees)= 0.0568 Pt 23 Step number 12 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.168487974 at pt 277 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.342863 -1.143084 -0.178206 2 6 0 -0.023921 -0.774626 -0.816689 3 6 0 -0.024035 0.774665 -0.816651 4 6 0 -1.343048 1.142901 -0.178188 5 8 0 -2.075567 -0.000153 0.157275 6 1 0 0.000622 -1.181594 -1.860848 7 1 0 0.000482 1.181690 -1.860788 8 8 0 -1.879475 2.208610 0.076029 9 8 0 -1.879108 -2.208882 0.076022 10 6 0 1.104506 -0.762683 1.408227 11 6 0 1.191648 -1.289350 -0.031104 12 6 0 2.408008 -0.671824 -0.665239 13 6 0 2.407902 0.672243 -0.665183 14 6 0 1.191440 1.289524 -0.031006 15 6 0 1.104366 0.762729 1.408283 16 1 0 1.219191 -2.407056 -0.045672 17 1 0 0.171403 -1.153688 1.890255 18 1 0 1.975932 -1.151530 1.992990 19 1 0 3.196220 1.316439 -1.063312 20 1 0 1.218803 2.407235 -0.045484 21 1 0 1.975708 1.151693 1.993094 22 1 0 0.171181 1.153526 1.890321 23 1 0 3.196427 -1.315862 -1.063423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510970 0.000000 3 C 2.413438 1.549291 0.000000 4 C 2.285984 2.413439 1.510969 0.000000 5 O 1.398461 2.399514 2.399512 1.398461 0.000000 6 H 2.153537 1.120934 2.217635 3.168607 3.127169 7 H 3.168632 2.217636 1.120934 2.153536 3.127189 8 O 3.403886 3.624875 2.509130 1.219884 2.218938 9 O 1.219884 2.509132 3.624875 3.403885 2.218938 10 C 2.941273 2.494743 2.930380 3.484032 3.501314 11 C 2.542987 1.536130 2.520938 3.515987 3.517415 12 C 3.811603 2.438808 2.833741 4.195338 4.607615 13 C 4.195330 2.833752 2.438801 3.811602 4.607608 14 C 3.515955 2.520935 1.536130 2.542988 3.517392 15 C 3.483963 2.930358 2.494747 2.941302 3.501283 16 H 2.859950 2.191945 3.501910 4.380048 4.085315 17 H 2.563522 2.740326 3.329277 3.441851 3.063125 18 H 3.965925 3.469261 3.950212 4.581927 4.594579 19 H 5.237933 3.847426 3.274813 4.628014 5.569110 20 H 4.380013 3.501908 2.191946 2.859935 4.085279 21 H 4.581861 3.950203 3.469263 3.965940 4.594541 22 H 3.441736 3.329225 2.740318 2.563539 3.063054 23 H 4.628025 3.274822 3.847411 5.237937 5.569122 6 7 8 9 10 6 H 0.000000 7 H 2.363284 0.000000 8 O 4.333560 2.887917 0.000000 9 O 2.887936 4.333598 4.417492 0.000000 10 C 3.475758 3.960545 4.416727 3.573264 0.000000 11 C 2.185890 3.297371 4.656072 3.207266 1.535137 12 C 2.735845 3.265123 5.218131 4.614258 2.450843 13 C 3.265168 2.735815 4.614263 5.218115 2.838464 14 C 3.297391 2.185889 3.207288 4.656024 2.508087 15 C 3.960538 3.475761 3.573343 4.416618 1.525412 16 H 2.506298 4.202261 5.560658 3.107014 2.197939 17 H 3.755092 4.421937 4.336192 2.934190 1.120677 18 H 4.330683 4.919139 5.461634 4.433293 1.119166 19 H 4.133773 3.296494 5.277950 6.283703 3.847924 20 H 4.202285 2.506311 3.107015 5.560607 3.489229 21 H 4.919152 4.330684 4.433357 5.461523 2.183093 22 H 4.421894 3.755097 2.934289 4.336030 2.185261 23 H 3.296526 4.133718 6.283712 5.277961 3.284995 11 12 13 14 15 11 C 0.000000 12 C 1.504326 0.000000 13 C 2.393570 1.344067 0.000000 14 C 2.578874 2.393569 1.504326 0.000000 15 C 2.508084 2.838471 2.450848 1.535138 0.000000 16 H 1.118140 2.192756 3.358409 3.696713 3.489228 17 H 2.179662 3.430036 3.855673 3.271238 2.185262 18 H 2.175099 2.735505 3.252480 3.266608 2.183094 19 H 3.445852 2.175530 1.093133 2.255110 3.285000 20 H 3.696713 3.358409 2.192757 1.118140 2.197939 21 H 3.266622 3.252511 2.735525 2.175099 1.119166 22 H 3.271219 3.855669 3.430037 2.179661 1.120677 23 H 2.255110 1.093133 2.175529 3.445851 3.847933 16 17 18 19 20 16 H 0.000000 17 H 2.533102 0.000000 18 H 2.511005 1.807452 0.000000 19 H 4.336894 4.896386 4.113509 0.000000 20 H 4.814292 4.186204 4.170544 2.477093 0.000000 21 H 4.170561 2.929312 2.303223 3.295210 2.510995 22 H 4.186184 2.307213 2.929326 4.230999 2.533109 23 H 2.477092 4.230991 3.295190 2.632301 4.336894 21 22 23 21 H 0.000000 22 H 1.807452 0.000000 23 H 4.113548 4.896386 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962335 0.9036437 0.6746337 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4073848077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exoo_IRC_100.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909069192 A.U. after 4 cycles NFock= 3 Conv=0.34D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009033 -0.000000448 0.000000471 2 6 0.000000738 -0.000000183 0.000022146 3 6 0.000000715 0.000000139 0.000022118 4 6 -0.000008989 0.000000371 0.000000601 5 8 -0.000026420 -0.000000057 -0.000031041 6 1 0.000000334 0.000000336 0.000001632 7 1 0.000000320 -0.000000343 0.000001628 8 8 -0.000025473 -0.000001072 -0.000020637 9 8 -0.000025643 0.000000962 -0.000021116 10 6 0.000034838 0.000000237 0.000011807 11 6 0.000007239 -0.000000061 0.000010943 12 6 -0.000002720 -0.000000083 -0.000011145 13 6 -0.000002708 -0.000000005 -0.000011264 14 6 0.000007281 0.000000109 0.000010749 15 6 0.000034938 0.000000050 0.000011701 16 1 0.000000602 -0.000000006 0.000000961 17 1 0.000003666 0.000000037 0.000002412 18 1 0.000003894 0.000000013 -0.000000424 19 1 -0.000000890 0.000000019 -0.000002225 20 1 0.000000609 0.000000010 0.000000929 21 1 0.000003910 0.000000008 -0.000000445 22 1 0.000003683 0.000000003 0.000002405 23 1 -0.000000892 -0.000000034 -0.000002206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034938 RMS 0.000011029 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000915952 Magnitude of analytic gradient = 0.0000916098 Magnitude of difference = 0.0000000411 Angle between gradients (degrees)= 0.0240 Pt 23 Step number 13 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.168485024 at pt 277 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.342863 -1.143084 -0.178206 2 6 0 -0.023921 -0.774626 -0.816689 3 6 0 -0.024035 0.774665 -0.816651 4 6 0 -1.343048 1.142901 -0.178188 5 8 0 -2.075567 -0.000153 0.157275 6 1 0 0.000622 -1.181594 -1.860848 7 1 0 0.000482 1.181690 -1.860788 8 8 0 -1.879475 2.208610 0.076029 9 8 0 -1.879108 -2.208882 0.076022 10 6 0 1.104506 -0.762683 1.408227 11 6 0 1.191648 -1.289350 -0.031104 12 6 0 2.408008 -0.671824 -0.665239 13 6 0 2.407902 0.672243 -0.665182 14 6 0 1.191440 1.289524 -0.031006 15 6 0 1.104366 0.762729 1.408283 16 1 0 1.219191 -2.407056 -0.045672 17 1 0 0.171403 -1.153688 1.890255 18 1 0 1.975932 -1.151530 1.992990 19 1 0 3.196220 1.316439 -1.063311 20 1 0 1.218803 2.407235 -0.045484 21 1 0 1.975708 1.151693 1.993094 22 1 0 0.171181 1.153526 1.890321 23 1 0 3.196427 -1.315862 -1.063423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510970 0.000000 3 C 2.413438 1.549291 0.000000 4 C 2.285984 2.413439 1.510969 0.000000 5 O 1.398461 2.399514 2.399512 1.398461 0.000000 6 H 2.153537 1.120934 2.217635 3.168607 3.127169 7 H 3.168632 2.217636 1.120934 2.153536 3.127189 8 O 3.403886 3.624875 2.509130 1.219884 2.218938 9 O 1.219884 2.509132 3.624875 3.403885 2.218938 10 C 2.941273 2.494743 2.930380 3.484032 3.501314 11 C 2.542987 1.536130 2.520938 3.515987 3.517416 12 C 3.811603 2.438808 2.833741 4.195338 4.607615 13 C 4.195330 2.833752 2.438801 3.811602 4.607608 14 C 3.515955 2.520935 1.536130 2.542988 3.517393 15 C 3.483963 2.930358 2.494747 2.941302 3.501284 16 H 2.859950 2.191945 3.501910 4.380048 4.085315 17 H 2.563522 2.740326 3.329277 3.441851 3.063125 18 H 3.965925 3.469261 3.950212 4.581927 4.594580 19 H 5.237933 3.847426 3.274813 4.628014 5.569110 20 H 4.380013 3.501908 2.191946 2.859935 4.085279 21 H 4.581861 3.950203 3.469263 3.965940 4.594541 22 H 3.441736 3.329225 2.740318 2.563539 3.063054 23 H 4.628025 3.274822 3.847411 5.237937 5.569122 6 7 8 9 10 6 H 0.000000 7 H 2.363284 0.000000 8 O 4.333560 2.887917 0.000000 9 O 2.887936 4.333598 4.417492 0.000000 10 C 3.475758 3.960545 4.416727 3.573264 0.000000 11 C 2.185890 3.297371 4.656071 3.207266 1.535137 12 C 2.735845 3.265123 5.218131 4.614258 2.450843 13 C 3.265168 2.735815 4.614263 5.218115 2.838464 14 C 3.297391 2.185889 3.207288 4.656024 2.508087 15 C 3.960538 3.475761 3.573343 4.416618 1.525412 16 H 2.506298 4.202261 5.560658 3.107014 2.197939 17 H 3.755092 4.421937 4.336192 2.934190 1.120677 18 H 4.330683 4.919139 5.461634 4.433293 1.119166 19 H 4.133773 3.296494 5.277949 6.283703 3.847924 20 H 4.202285 2.506311 3.107015 5.560607 3.489229 21 H 4.919152 4.330684 4.433356 5.461523 2.183093 22 H 4.421894 3.755097 2.934288 4.336029 2.185261 23 H 3.296526 4.133718 6.283712 5.277961 3.284995 11 12 13 14 15 11 C 0.000000 12 C 1.504326 0.000000 13 C 2.393570 1.344067 0.000000 14 C 2.578874 2.393569 1.504326 0.000000 15 C 2.508084 2.838471 2.450848 1.535138 0.000000 16 H 1.118140 2.192756 3.358409 3.696713 3.489228 17 H 2.179662 3.430036 3.855673 3.271238 2.185262 18 H 2.175099 2.735506 3.252480 3.266608 2.183094 19 H 3.445852 2.175530 1.093133 2.255110 3.285000 20 H 3.696713 3.358409 2.192757 1.118140 2.197939 21 H 3.266622 3.252511 2.735525 2.175099 1.119166 22 H 3.271219 3.855669 3.430037 2.179661 1.120677 23 H 2.255110 1.093133 2.175529 3.445851 3.847933 16 17 18 19 20 16 H 0.000000 17 H 2.533102 0.000000 18 H 2.511005 1.807452 0.000000 19 H 4.336894 4.896386 4.113509 0.000000 20 H 4.814292 4.186204 4.170544 2.477093 0.000000 21 H 4.170561 2.929312 2.303223 3.295210 2.510995 22 H 4.186184 2.307213 2.929326 4.230999 2.533109 23 H 2.477092 4.230991 3.295190 2.632301 4.336894 21 22 23 21 H 0.000000 22 H 1.807452 0.000000 23 H 4.113548 4.896386 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962335 0.9036437 0.6746337 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4073851406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exoo_IRC_100.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909069182 A.U. after 2 cycles NFock= 1 Conv=0.48D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009026 -0.000000434 0.000000476 2 6 0.000000731 -0.000000181 0.000022141 3 6 0.000000706 0.000000137 0.000022112 4 6 -0.000008992 0.000000363 0.000000589 5 8 -0.000026343 -0.000000058 -0.000030934 6 1 0.000000337 0.000000336 0.000001632 7 1 0.000000323 -0.000000343 0.000001628 8 8 -0.000025508 -0.000001072 -0.000020686 9 8 -0.000025686 0.000000958 -0.000021174 10 6 0.000034842 0.000000235 0.000011808 11 6 0.000007236 -0.000000062 0.000010949 12 6 -0.000002715 -0.000000082 -0.000011137 13 6 -0.000002712 -0.000000006 -0.000011273 14 6 0.000007278 0.000000110 0.000010757 15 6 0.000034942 0.000000048 0.000011704 16 1 0.000000603 -0.000000007 0.000000961 17 1 0.000003666 0.000000037 0.000002413 18 1 0.000003895 0.000000013 -0.000000424 19 1 -0.000000891 0.000000020 -0.000002229 20 1 0.000000609 0.000000010 0.000000930 21 1 0.000003913 0.000000009 -0.000000445 22 1 0.000003683 0.000000003 0.000002408 23 1 -0.000000892 -0.000000034 -0.000002206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034942 RMS 0.000011027 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000916068 Magnitude of analytic gradient = 0.0000915996 Magnitude of difference = 0.0000001482 Angle between gradients (degrees)= 0.0926 Pt 23 Step number 14 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.168485347 at pt 277 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.342863 -1.143084 -0.178205 2 6 0 -0.023921 -0.774626 -0.816689 3 6 0 -0.024035 0.774665 -0.816651 4 6 0 -1.343048 1.142901 -0.178188 5 8 0 -2.075566 -0.000153 0.157277 6 1 0 0.000622 -1.181594 -1.860848 7 1 0 0.000482 1.181690 -1.860788 8 8 0 -1.879476 2.208610 0.076028 9 8 0 -1.879108 -2.208882 0.076021 10 6 0 1.104506 -0.762683 1.408227 11 6 0 1.191648 -1.289350 -0.031104 12 6 0 2.408008 -0.671824 -0.665239 13 6 0 2.407902 0.672243 -0.665183 14 6 0 1.191440 1.289524 -0.031006 15 6 0 1.104366 0.762729 1.408283 16 1 0 1.219191 -2.407056 -0.045672 17 1 0 0.171403 -1.153688 1.890255 18 1 0 1.975932 -1.151530 1.992990 19 1 0 3.196220 1.316439 -1.063312 20 1 0 1.218803 2.407235 -0.045484 21 1 0 1.975708 1.151693 1.993094 22 1 0 0.171181 1.153526 1.890321 23 1 0 3.196427 -1.315862 -1.063423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510970 0.000000 3 C 2.413438 1.549291 0.000000 4 C 2.285984 2.413439 1.510969 0.000000 5 O 1.398461 2.399514 2.399512 1.398461 0.000000 6 H 2.153537 1.120934 2.217635 3.168607 3.127170 7 H 3.168632 2.217636 1.120934 2.153536 3.127190 8 O 3.403886 3.624875 2.509130 1.219884 2.218938 9 O 1.219884 2.509132 3.624875 3.403885 2.218938 10 C 2.941273 2.494743 2.930380 3.484032 3.501312 11 C 2.542986 1.536130 2.520938 3.515987 3.517415 12 C 3.811603 2.438808 2.833741 4.195338 4.607614 13 C 4.195330 2.833752 2.438801 3.811602 4.607607 14 C 3.515955 2.520935 1.536130 2.542988 3.517392 15 C 3.483963 2.930358 2.494747 2.941302 3.501282 16 H 2.859950 2.191945 3.501910 4.380048 4.085314 17 H 2.563522 2.740326 3.329277 3.441851 3.063123 18 H 3.965925 3.469261 3.950212 4.581927 4.594578 19 H 5.237933 3.847426 3.274813 4.628014 5.569110 20 H 4.380013 3.501908 2.191946 2.859935 4.085278 21 H 4.581861 3.950203 3.469263 3.965940 4.594539 22 H 3.441736 3.329225 2.740318 2.563539 3.063052 23 H 4.628025 3.274822 3.847411 5.237937 5.569121 6 7 8 9 10 6 H 0.000000 7 H 2.363284 0.000000 8 O 4.333559 2.887916 0.000000 9 O 2.887935 4.333597 4.417492 0.000000 10 C 3.475758 3.960545 4.416728 3.573265 0.000000 11 C 2.185890 3.297371 4.656072 3.207267 1.535137 12 C 2.735845 3.265123 5.218131 4.614258 2.450843 13 C 3.265168 2.735815 4.614263 5.218115 2.838464 14 C 3.297391 2.185889 3.207289 4.656025 2.508087 15 C 3.960538 3.475761 3.573344 4.416619 1.525412 16 H 2.506298 4.202261 5.560658 3.107015 2.197939 17 H 3.755092 4.421937 4.336193 2.934192 1.120677 18 H 4.330683 4.919139 5.461635 4.433295 1.119166 19 H 4.133773 3.296494 5.277950 6.283703 3.847924 20 H 4.202285 2.506311 3.107016 5.560608 3.489229 21 H 4.919152 4.330684 4.433358 5.461524 2.183093 22 H 4.421894 3.755097 2.934290 4.336031 2.185261 23 H 3.296526 4.133718 6.283712 5.277961 3.284995 11 12 13 14 15 11 C 0.000000 12 C 1.504326 0.000000 13 C 2.393570 1.344067 0.000000 14 C 2.578874 2.393569 1.504326 0.000000 15 C 2.508084 2.838471 2.450848 1.535138 0.000000 16 H 1.118140 2.192756 3.358409 3.696713 3.489228 17 H 2.179662 3.430036 3.855673 3.271238 2.185262 18 H 2.175099 2.735506 3.252480 3.266608 2.183094 19 H 3.445852 2.175530 1.093133 2.255110 3.285000 20 H 3.696713 3.358409 2.192757 1.118140 2.197939 21 H 3.266622 3.252511 2.735525 2.175099 1.119166 22 H 3.271219 3.855669 3.430037 2.179661 1.120677 23 H 2.255110 1.093133 2.175529 3.445851 3.847933 16 17 18 19 20 16 H 0.000000 17 H 2.533102 0.000000 18 H 2.511005 1.807452 0.000000 19 H 4.336894 4.896386 4.113509 0.000000 20 H 4.814292 4.186204 4.170544 2.477093 0.000000 21 H 4.170561 2.929312 2.303223 3.295210 2.510995 22 H 4.186184 2.307213 2.929326 4.230999 2.533109 23 H 2.477092 4.230991 3.295190 2.632301 4.336894 21 22 23 21 H 0.000000 22 H 1.807452 0.000000 23 H 4.113548 4.896386 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962335 0.9036436 0.6746337 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4073829847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exoo_IRC_100.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909069241 A.U. after 4 cycles NFock= 3 Conv=0.72D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009043 -0.000000460 0.000000456 2 6 0.000000740 -0.000000184 0.000022149 3 6 0.000000718 0.000000141 0.000022122 4 6 -0.000008995 0.000000385 0.000000594 5 8 -0.000026471 -0.000000057 -0.000031097 6 1 0.000000333 0.000000336 0.000001632 7 1 0.000000319 -0.000000342 0.000001628 8 8 -0.000025449 -0.000001080 -0.000020607 9 8 -0.000025615 0.000000966 -0.000021079 10 6 0.000034843 0.000000237 0.000011807 11 6 0.000007240 -0.000000061 0.000010941 12 6 -0.000002723 -0.000000084 -0.000011150 13 6 -0.000002705 -0.000000005 -0.000011258 14 6 0.000007286 0.000000109 0.000010747 15 6 0.000034939 0.000000049 0.000011703 16 1 0.000000602 -0.000000006 0.000000962 17 1 0.000003667 0.000000036 0.000002412 18 1 0.000003895 0.000000014 -0.000000424 19 1 -0.000000890 0.000000019 -0.000002224 20 1 0.000000609 0.000000010 0.000000929 21 1 0.000003909 0.000000009 -0.000000442 22 1 0.000003682 0.000000002 0.000002404 23 1 -0.000000892 -0.000000034 -0.000002206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034939 RMS 0.000011030 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000916043 Magnitude of analytic gradient = 0.0000916195 Magnitude of difference = 0.0000001665 Angle between gradients (degrees)= 0.1037 Pt 23 Step number 15 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.168479020 at pt 277 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.342863 -1.143084 -0.178206 2 6 0 -0.023921 -0.774626 -0.816690 3 6 0 -0.024035 0.774665 -0.816651 4 6 0 -1.343048 1.142901 -0.178188 5 8 0 -2.075567 -0.000153 0.157275 6 1 0 0.000622 -1.181594 -1.860848 7 1 0 0.000482 1.181690 -1.860788 8 8 0 -1.879475 2.208610 0.076029 9 8 0 -1.879107 -2.208882 0.076022 10 6 0 1.104506 -0.762683 1.408227 11 6 0 1.191648 -1.289350 -0.031105 12 6 0 2.408008 -0.671824 -0.665239 13 6 0 2.407902 0.672243 -0.665182 14 6 0 1.191440 1.289524 -0.031006 15 6 0 1.104366 0.762729 1.408283 16 1 0 1.219191 -2.407056 -0.045672 17 1 0 0.171403 -1.153688 1.890255 18 1 0 1.975932 -1.151530 1.992990 19 1 0 3.196220 1.316439 -1.063311 20 1 0 1.218803 2.407235 -0.045484 21 1 0 1.975707 1.151693 1.993094 22 1 0 0.171180 1.153525 1.890321 23 1 0 3.196427 -1.315862 -1.063423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510970 0.000000 3 C 2.413438 1.549291 0.000000 4 C 2.285984 2.413439 1.510969 0.000000 5 O 1.398461 2.399514 2.399512 1.398461 0.000000 6 H 2.153537 1.120934 2.217635 3.168607 3.127169 7 H 3.168632 2.217636 1.120934 2.153536 3.127189 8 O 3.403886 3.624875 2.509130 1.219884 2.218938 9 O 1.219884 2.509132 3.624875 3.403885 2.218938 10 C 2.941273 2.494743 2.930380 3.484033 3.501314 11 C 2.542987 1.536130 2.520938 3.515987 3.517416 12 C 3.811603 2.438808 2.833741 4.195338 4.607615 13 C 4.195330 2.833752 2.438801 3.811602 4.607608 14 C 3.515955 2.520935 1.536130 2.542988 3.517393 15 C 3.483963 2.930358 2.494747 2.941302 3.501284 16 H 2.859950 2.191945 3.501910 4.380048 4.085315 17 H 2.563522 2.740327 3.329277 3.441851 3.063126 18 H 3.965925 3.469261 3.950212 4.581927 4.594580 19 H 5.237933 3.847426 3.274813 4.628014 5.569110 20 H 4.380013 3.501908 2.191946 2.859935 4.085279 21 H 4.581861 3.950203 3.469263 3.965940 4.594541 22 H 3.441736 3.329225 2.740318 2.563539 3.063054 23 H 4.628025 3.274822 3.847411 5.237937 5.569122 6 7 8 9 10 6 H 0.000000 7 H 2.363284 0.000000 8 O 4.333560 2.887917 0.000000 9 O 2.887936 4.333598 4.417492 0.000000 10 C 3.475758 3.960545 4.416727 3.573264 0.000000 11 C 2.185890 3.297371 4.656071 3.207266 1.535137 12 C 2.735845 3.265123 5.218131 4.614258 2.450843 13 C 3.265168 2.735815 4.614263 5.218115 2.838464 14 C 3.297391 2.185889 3.207288 4.656024 2.508087 15 C 3.960538 3.475761 3.573343 4.416617 1.525412 16 H 2.506298 4.202261 5.560658 3.107014 2.197939 17 H 3.755092 4.421937 4.336192 2.934190 1.120677 18 H 4.330683 4.919138 5.461634 4.433293 1.119166 19 H 4.133773 3.296494 5.277949 6.283703 3.847924 20 H 4.202285 2.506311 3.107015 5.560607 3.489229 21 H 4.919152 4.330684 4.433356 5.461522 2.183093 22 H 4.421893 3.755097 2.934288 4.336029 2.185261 23 H 3.296526 4.133718 6.283712 5.277961 3.284995 11 12 13 14 15 11 C 0.000000 12 C 1.504326 0.000000 13 C 2.393570 1.344067 0.000000 14 C 2.578874 2.393569 1.504326 0.000000 15 C 2.508084 2.838471 2.450848 1.535138 0.000000 16 H 1.118140 2.192756 3.358409 3.696713 3.489228 17 H 2.179662 3.430036 3.855673 3.271239 2.185262 18 H 2.175099 2.735505 3.252480 3.266608 2.183094 19 H 3.445852 2.175530 1.093133 2.255110 3.285000 20 H 3.696713 3.358409 2.192757 1.118140 2.197939 21 H 3.266622 3.252512 2.735525 2.175099 1.119166 22 H 3.271219 3.855669 3.430037 2.179661 1.120677 23 H 2.255110 1.093133 2.175529 3.445851 3.847933 16 17 18 19 20 16 H 0.000000 17 H 2.533102 0.000000 18 H 2.511005 1.807452 0.000000 19 H 4.336894 4.896386 4.113508 0.000000 20 H 4.814292 4.186204 4.170543 2.477093 0.000000 21 H 4.170561 2.929312 2.303223 3.295210 2.510995 22 H 4.186184 2.307213 2.929326 4.230999 2.533109 23 H 2.477092 4.230991 3.295189 2.632301 4.336894 21 22 23 21 H 0.000000 22 H 1.807452 0.000000 23 H 4.113548 4.896386 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962335 0.9036437 0.6746337 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4073851455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exoo_IRC_100.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909069182 A.U. after 4 cycles NFock= 3 Conv=0.74D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009043 -0.000000407 0.000000448 2 6 0.000000726 -0.000000177 0.000022137 3 6 0.000000700 0.000000134 0.000022107 4 6 -0.000009009 0.000000338 0.000000570 5 8 -0.000026348 -0.000000059 -0.000031001 6 1 0.000000338 0.000000335 0.000001632 7 1 0.000000321 -0.000000344 0.000001628 8 8 -0.000025483 -0.000001059 -0.000020628 9 8 -0.000025661 0.000000943 -0.000021112 10 6 0.000034842 0.000000234 0.000011810 11 6 0.000007238 -0.000000063 0.000010951 12 6 -0.000002715 -0.000000081 -0.000011137 13 6 -0.000002710 -0.000000006 -0.000011273 14 6 0.000007277 0.000000111 0.000010755 15 6 0.000034944 0.000000047 0.000011704 16 1 0.000000603 -0.000000007 0.000000961 17 1 0.000003665 0.000000038 0.000002412 18 1 0.000003893 0.000000013 -0.000000422 19 1 -0.000000890 0.000000020 -0.000002228 20 1 0.000000609 0.000000010 0.000000929 21 1 0.000003915 0.000000009 -0.000000444 22 1 0.000003682 0.000000005 0.000002408 23 1 -0.000000892 -0.000000034 -0.000002207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034944 RMS 0.000011025 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000916133 Magnitude of analytic gradient = 0.0000915834 Magnitude of difference = 0.0000000874 Angle between gradients (degrees)= 0.0514 Pt 23 Step number 16 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.168486651 at pt 277 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.342863 -1.143084 -0.178206 2 6 0 -0.023922 -0.774626 -0.816689 3 6 0 -0.024035 0.774665 -0.816651 4 6 0 -1.343048 1.142901 -0.178188 5 8 0 -2.075567 -0.000153 0.157276 6 1 0 0.000622 -1.181594 -1.860848 7 1 0 0.000482 1.181690 -1.860788 8 8 0 -1.879475 2.208610 0.076029 9 8 0 -1.879108 -2.208882 0.076022 10 6 0 1.104506 -0.762683 1.408227 11 6 0 1.191648 -1.289350 -0.031104 12 6 0 2.408008 -0.671824 -0.665239 13 6 0 2.407902 0.672243 -0.665183 14 6 0 1.191440 1.289524 -0.031006 15 6 0 1.104366 0.762729 1.408283 16 1 0 1.219191 -2.407056 -0.045672 17 1 0 0.171403 -1.153687 1.890255 18 1 0 1.975932 -1.151530 1.992990 19 1 0 3.196220 1.316439 -1.063312 20 1 0 1.218803 2.407235 -0.045484 21 1 0 1.975708 1.151693 1.993094 22 1 0 0.171181 1.153526 1.890321 23 1 0 3.196427 -1.315862 -1.063423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510970 0.000000 3 C 2.413438 1.549291 0.000000 4 C 2.285984 2.413439 1.510969 0.000000 5 O 1.398461 2.399514 2.399512 1.398461 0.000000 6 H 2.153537 1.120934 2.217635 3.168607 3.127169 7 H 3.168632 2.217636 1.120934 2.153536 3.127189 8 O 3.403886 3.624875 2.509130 1.219884 2.218938 9 O 1.219884 2.509132 3.624875 3.403885 2.218938 10 C 2.941274 2.494743 2.930380 3.484032 3.501313 11 C 2.542987 1.536130 2.520938 3.515987 3.517415 12 C 3.811603 2.438808 2.833741 4.195338 4.607615 13 C 4.195330 2.833752 2.438801 3.811602 4.607608 14 C 3.515955 2.520935 1.536130 2.542988 3.517392 15 C 3.483964 2.930358 2.494747 2.941302 3.501283 16 H 2.859950 2.191945 3.501910 4.380048 4.085315 17 H 2.563522 2.740326 3.329277 3.441851 3.063125 18 H 3.965925 3.469261 3.950213 4.581927 4.594579 19 H 5.237933 3.847426 3.274813 4.628014 5.569110 20 H 4.380013 3.501908 2.191946 2.859935 4.085279 21 H 4.581861 3.950203 3.469263 3.965940 4.594541 22 H 3.441736 3.329225 2.740318 2.563539 3.063054 23 H 4.628025 3.274822 3.847411 5.237937 5.569121 6 7 8 9 10 6 H 0.000000 7 H 2.363284 0.000000 8 O 4.333560 2.887917 0.000000 9 O 2.887935 4.333598 4.417492 0.000000 10 C 3.475758 3.960545 4.416727 3.573264 0.000000 11 C 2.185890 3.297371 4.656072 3.207266 1.535137 12 C 2.735845 3.265123 5.218131 4.614258 2.450843 13 C 3.265168 2.735815 4.614263 5.218115 2.838464 14 C 3.297391 2.185889 3.207288 4.656024 2.508087 15 C 3.960538 3.475761 3.573343 4.416618 1.525412 16 H 2.506298 4.202261 5.560658 3.107014 2.197939 17 H 3.755092 4.421937 4.336192 2.934190 1.120677 18 H 4.330683 4.919139 5.461634 4.433293 1.119166 19 H 4.133773 3.296494 5.277950 6.283703 3.847924 20 H 4.202285 2.506311 3.107015 5.560607 3.489229 21 H 4.919152 4.330684 4.433357 5.461523 2.183093 22 H 4.421894 3.755097 2.934289 4.336030 2.185261 23 H 3.296526 4.133718 6.283712 5.277961 3.284995 11 12 13 14 15 11 C 0.000000 12 C 1.504326 0.000000 13 C 2.393570 1.344067 0.000000 14 C 2.578874 2.393569 1.504326 0.000000 15 C 2.508084 2.838471 2.450848 1.535138 0.000000 16 H 1.118140 2.192756 3.358409 3.696713 3.489228 17 H 2.179662 3.430036 3.855673 3.271238 2.185262 18 H 2.175099 2.735506 3.252480 3.266608 2.183094 19 H 3.445852 2.175530 1.093133 2.255110 3.285000 20 H 3.696713 3.358409 2.192757 1.118140 2.197939 21 H 3.266622 3.252511 2.735525 2.175099 1.119166 22 H 3.271219 3.855669 3.430037 2.179661 1.120677 23 H 2.255110 1.093133 2.175529 3.445851 3.847933 16 17 18 19 20 16 H 0.000000 17 H 2.533102 0.000000 18 H 2.511005 1.807452 0.000000 19 H 4.336894 4.896386 4.113509 0.000000 20 H 4.814292 4.186204 4.170544 2.477093 0.000000 21 H 4.170561 2.929312 2.303223 3.295209 2.510995 22 H 4.186184 2.307213 2.929326 4.230999 2.533109 23 H 2.477092 4.230991 3.295190 2.632301 4.336894 21 22 23 21 H 0.000000 22 H 1.807452 0.000000 23 H 4.113548 4.896386 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962335 0.9036437 0.6746337 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4073844108 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exoo_IRC_100.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909069194 A.U. after 3 cycles NFock= 2 Conv=0.80D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009034 -0.000000441 0.000000468 2 6 0.000000738 -0.000000183 0.000022147 3 6 0.000000716 0.000000139 0.000022119 4 6 -0.000008987 0.000000367 0.000000603 5 8 -0.000026430 -0.000000058 -0.000031072 6 1 0.000000333 0.000000336 0.000001632 7 1 0.000000320 -0.000000343 0.000001628 8 8 -0.000025467 -0.000001070 -0.000020625 9 8 -0.000025635 0.000000956 -0.000021093 10 6 0.000034839 0.000000238 0.000011804 11 6 0.000007237 -0.000000061 0.000010939 12 6 -0.000002724 -0.000000084 -0.000011152 13 6 -0.000002705 -0.000000005 -0.000011258 14 6 0.000007283 0.000000109 0.000010748 15 6 0.000034935 0.000000051 0.000011700 16 1 0.000000602 -0.000000006 0.000000961 17 1 0.000003667 0.000000036 0.000002413 18 1 0.000003896 0.000000013 -0.000000425 19 1 -0.000000890 0.000000019 -0.000002224 20 1 0.000000608 0.000000010 0.000000929 21 1 0.000003907 0.000000009 -0.000000443 22 1 0.000003682 0.000000002 0.000002403 23 1 -0.000000892 -0.000000034 -0.000002206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034935 RMS 0.000011029 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000915891 Magnitude of analytic gradient = 0.0000916097 Magnitude of difference = 0.0000000768 Angle between gradients (degrees)= 0.0463 Pt 23 Step number 17 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.168484596 at pt 277 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.342863 -1.143084 -0.178206 2 6 0 -0.023921 -0.774626 -0.816690 3 6 0 -0.024035 0.774665 -0.816651 4 6 0 -1.343048 1.142901 -0.178188 5 8 0 -2.075567 -0.000153 0.157275 6 1 0 0.000622 -1.181594 -1.860848 7 1 0 0.000482 1.181690 -1.860788 8 8 0 -1.879475 2.208610 0.076029 9 8 0 -1.879107 -2.208882 0.076023 10 6 0 1.104506 -0.762683 1.408227 11 6 0 1.191648 -1.289350 -0.031105 12 6 0 2.408008 -0.671824 -0.665239 13 6 0 2.407902 0.672243 -0.665182 14 6 0 1.191440 1.289524 -0.031006 15 6 0 1.104366 0.762729 1.408283 16 1 0 1.219191 -2.407056 -0.045672 17 1 0 0.171403 -1.153688 1.890255 18 1 0 1.975932 -1.151530 1.992990 19 1 0 3.196220 1.316439 -1.063311 20 1 0 1.218803 2.407235 -0.045484 21 1 0 1.975707 1.151693 1.993094 22 1 0 0.171180 1.153525 1.890321 23 1 0 3.196427 -1.315862 -1.063423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510970 0.000000 3 C 2.413438 1.549291 0.000000 4 C 2.285984 2.413439 1.510969 0.000000 5 O 1.398461 2.399514 2.399512 1.398461 0.000000 6 H 2.153537 1.120934 2.217635 3.168607 3.127169 7 H 3.168632 2.217636 1.120934 2.153536 3.127189 8 O 3.403886 3.624875 2.509130 1.219884 2.218938 9 O 1.219884 2.509132 3.624875 3.403885 2.218938 10 C 2.941273 2.494743 2.930380 3.484033 3.501314 11 C 2.542987 1.536130 2.520938 3.515987 3.517416 12 C 3.811603 2.438808 2.833741 4.195338 4.607615 13 C 4.195330 2.833752 2.438801 3.811602 4.607608 14 C 3.515955 2.520935 1.536130 2.542988 3.517393 15 C 3.483963 2.930358 2.494747 2.941302 3.501284 16 H 2.859950 2.191945 3.501910 4.380048 4.085315 17 H 2.563522 2.740327 3.329277 3.441851 3.063126 18 H 3.965925 3.469261 3.950212 4.581927 4.594580 19 H 5.237933 3.847426 3.274813 4.628014 5.569110 20 H 4.380013 3.501908 2.191946 2.859935 4.085279 21 H 4.581861 3.950203 3.469263 3.965940 4.594541 22 H 3.441736 3.329225 2.740318 2.563539 3.063054 23 H 4.628025 3.274822 3.847411 5.237937 5.569122 6 7 8 9 10 6 H 0.000000 7 H 2.363284 0.000000 8 O 4.333560 2.887917 0.000000 9 O 2.887936 4.333598 4.417492 0.000000 10 C 3.475758 3.960545 4.416727 3.573263 0.000000 11 C 2.185890 3.297371 4.656071 3.207266 1.535137 12 C 2.735845 3.265123 5.218130 4.614257 2.450843 13 C 3.265168 2.735815 4.614263 5.218114 2.838464 14 C 3.297391 2.185889 3.207288 4.656024 2.508087 15 C 3.960538 3.475761 3.573343 4.416617 1.525412 16 H 2.506298 4.202261 5.560658 3.107014 2.197939 17 H 3.755093 4.421937 4.336192 2.934190 1.120677 18 H 4.330683 4.919138 5.461634 4.433293 1.119166 19 H 4.133773 3.296494 5.277949 6.283703 3.847924 20 H 4.202285 2.506311 3.107015 5.560607 3.489229 21 H 4.919152 4.330684 4.433356 5.461522 2.183093 22 H 4.421893 3.755097 2.934288 4.336029 2.185261 23 H 3.296526 4.133718 6.283712 5.277961 3.284995 11 12 13 14 15 11 C 0.000000 12 C 1.504326 0.000000 13 C 2.393570 1.344067 0.000000 14 C 2.578874 2.393569 1.504326 0.000000 15 C 2.508084 2.838471 2.450848 1.535138 0.000000 16 H 1.118140 2.192756 3.358409 3.696713 3.489228 17 H 2.179662 3.430036 3.855673 3.271239 2.185262 18 H 2.175099 2.735505 3.252480 3.266608 2.183094 19 H 3.445852 2.175530 1.093133 2.255110 3.285000 20 H 3.696713 3.358409 2.192757 1.118140 2.197939 21 H 3.266622 3.252512 2.735525 2.175099 1.119166 22 H 3.271219 3.855669 3.430037 2.179661 1.120677 23 H 2.255110 1.093133 2.175529 3.445851 3.847933 16 17 18 19 20 16 H 0.000000 17 H 2.533102 0.000000 18 H 2.511005 1.807452 0.000000 19 H 4.336894 4.896386 4.113508 0.000000 20 H 4.814292 4.186204 4.170543 2.477093 0.000000 21 H 4.170561 2.929312 2.303223 3.295210 2.510995 22 H 4.186184 2.307213 2.929326 4.230999 2.533109 23 H 2.477092 4.230991 3.295189 2.632301 4.336894 21 22 23 21 H 0.000000 22 H 1.807452 0.000000 23 H 4.113548 4.896386 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962335 0.9036437 0.6746337 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4073855109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exoo_IRC_100.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909069171 A.U. after 4 cycles NFock= 3 Conv=0.31D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009037 -0.000000423 0.000000464 2 6 0.000000731 -0.000000179 0.000022140 3 6 0.000000705 0.000000136 0.000022111 4 6 -0.000009001 0.000000353 0.000000579 5 8 -0.000026368 -0.000000057 -0.000031003 6 1 0.000000336 0.000000336 0.000001632 7 1 0.000000321 -0.000000343 0.000001628 8 8 -0.000025482 -0.000001067 -0.000020640 9 8 -0.000025659 0.000000951 -0.000021124 10 6 0.000034842 0.000000234 0.000011808 11 6 0.000007238 -0.000000062 0.000010947 12 6 -0.000002714 -0.000000082 -0.000011136 13 6 -0.000002712 -0.000000006 -0.000011273 14 6 0.000007278 0.000000110 0.000010754 15 6 0.000034939 0.000000046 0.000011704 16 1 0.000000603 -0.000000007 0.000000961 17 1 0.000003666 0.000000038 0.000002411 18 1 0.000003893 0.000000013 -0.000000423 19 1 -0.000000890 0.000000020 -0.000002229 20 1 0.000000609 0.000000010 0.000000929 21 1 0.000003915 0.000000009 -0.000000444 22 1 0.000003682 0.000000004 0.000002409 23 1 -0.000000892 -0.000000034 -0.000002206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034939 RMS 0.000011026 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000916044 Magnitude of analytic gradient = 0.0000915925 Magnitude of difference = 0.0000000611 Angle between gradients (degrees)= 0.0375 Pt 23 Step number 18 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.168487385 at pt 277 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.342863 -1.143084 -0.178206 2 6 0 -0.023921 -0.774626 -0.816689 3 6 0 -0.024035 0.774665 -0.816651 4 6 0 -1.343048 1.142901 -0.178188 5 8 0 -2.075567 -0.000153 0.157275 6 1 0 0.000622 -1.181594 -1.860848 7 1 0 0.000482 1.181690 -1.860788 8 8 0 -1.879475 2.208610 0.076029 9 8 0 -1.879108 -2.208882 0.076022 10 6 0 1.104506 -0.762683 1.408227 11 6 0 1.191648 -1.289350 -0.031104 12 6 0 2.408008 -0.671824 -0.665239 13 6 0 2.407902 0.672243 -0.665183 14 6 0 1.191440 1.289524 -0.031006 15 6 0 1.104366 0.762729 1.408283 16 1 0 1.219191 -2.407056 -0.045672 17 1 0 0.171403 -1.153688 1.890255 18 1 0 1.975932 -1.151530 1.992990 19 1 0 3.196220 1.316439 -1.063312 20 1 0 1.218803 2.407235 -0.045484 21 1 0 1.975708 1.151693 1.993094 22 1 0 0.171181 1.153526 1.890321 23 1 0 3.196427 -1.315862 -1.063423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510970 0.000000 3 C 2.413438 1.549291 0.000000 4 C 2.285984 2.413439 1.510969 0.000000 5 O 1.398461 2.399514 2.399512 1.398461 0.000000 6 H 2.153537 1.120934 2.217635 3.168607 3.127169 7 H 3.168632 2.217636 1.120934 2.153536 3.127189 8 O 3.403886 3.624875 2.509130 1.219884 2.218938 9 O 1.219884 2.509132 3.624875 3.403885 2.218938 10 C 2.941273 2.494743 2.930380 3.484032 3.501314 11 C 2.542987 1.536130 2.520938 3.515987 3.517415 12 C 3.811603 2.438808 2.833741 4.195338 4.607615 13 C 4.195330 2.833752 2.438801 3.811602 4.607608 14 C 3.515955 2.520935 1.536130 2.542988 3.517392 15 C 3.483963 2.930358 2.494747 2.941302 3.501283 16 H 2.859950 2.191945 3.501910 4.380048 4.085315 17 H 2.563522 2.740326 3.329277 3.441851 3.063125 18 H 3.965925 3.469261 3.950212 4.581927 4.594579 19 H 5.237933 3.847426 3.274813 4.628014 5.569110 20 H 4.380013 3.501908 2.191946 2.859935 4.085279 21 H 4.581861 3.950203 3.469263 3.965940 4.594541 22 H 3.441736 3.329225 2.740318 2.563539 3.063054 23 H 4.628025 3.274822 3.847411 5.237937 5.569122 6 7 8 9 10 6 H 0.000000 7 H 2.363284 0.000000 8 O 4.333560 2.887917 0.000000 9 O 2.887936 4.333598 4.417492 0.000000 10 C 3.475758 3.960545 4.416727 3.573264 0.000000 11 C 2.185890 3.297371 4.656072 3.207266 1.535137 12 C 2.735845 3.265123 5.218131 4.614258 2.450843 13 C 3.265168 2.735815 4.614263 5.218115 2.838464 14 C 3.297391 2.185889 3.207288 4.656024 2.508087 15 C 3.960538 3.475761 3.573343 4.416618 1.525412 16 H 2.506298 4.202261 5.560658 3.107014 2.197939 17 H 3.755092 4.421937 4.336192 2.934190 1.120677 18 H 4.330683 4.919139 5.461634 4.433293 1.119166 19 H 4.133773 3.296494 5.277950 6.283703 3.847924 20 H 4.202285 2.506311 3.107015 5.560607 3.489229 21 H 4.919152 4.330684 4.433357 5.461523 2.183093 22 H 4.421894 3.755097 2.934289 4.336030 2.185261 23 H 3.296526 4.133718 6.283712 5.277961 3.284995 11 12 13 14 15 11 C 0.000000 12 C 1.504326 0.000000 13 C 2.393570 1.344067 0.000000 14 C 2.578874 2.393569 1.504326 0.000000 15 C 2.508084 2.838471 2.450848 1.535138 0.000000 16 H 1.118140 2.192756 3.358409 3.696713 3.489228 17 H 2.179662 3.430036 3.855673 3.271238 2.185262 18 H 2.175099 2.735505 3.252480 3.266608 2.183094 19 H 3.445852 2.175530 1.093133 2.255110 3.285000 20 H 3.696713 3.358409 2.192757 1.118140 2.197939 21 H 3.266622 3.252511 2.735525 2.175099 1.119166 22 H 3.271219 3.855669 3.430037 2.179661 1.120677 23 H 2.255110 1.093133 2.175529 3.445851 3.847933 16 17 18 19 20 16 H 0.000000 17 H 2.533102 0.000000 18 H 2.511005 1.807452 0.000000 19 H 4.336894 4.896386 4.113509 0.000000 20 H 4.814292 4.186204 4.170544 2.477093 0.000000 21 H 4.170561 2.929312 2.303223 3.295210 2.510995 22 H 4.186184 2.307213 2.929326 4.230999 2.533109 23 H 2.477092 4.230991 3.295190 2.632301 4.336894 21 22 23 21 H 0.000000 22 H 1.807452 0.000000 23 H 4.113548 4.896386 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962335 0.9036437 0.6746337 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4073847711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exoo_IRC_100.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909069186 A.U. after 4 cycles NFock= 3 Conv=0.24D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009031 -0.000000444 0.000000470 2 6 0.000000736 -0.000000182 0.000022145 3 6 0.000000714 0.000000138 0.000022117 4 6 -0.000008991 0.000000370 0.000000596 5 8 -0.000026415 -0.000000058 -0.000031039 6 1 0.000000335 0.000000336 0.000001632 7 1 0.000000320 -0.000000343 0.000001628 8 8 -0.000025473 -0.000001073 -0.000020636 9 8 -0.000025646 0.000000960 -0.000021115 10 6 0.000034838 0.000000237 0.000011806 11 6 0.000007239 -0.000000061 0.000010943 12 6 -0.000002721 -0.000000083 -0.000011145 13 6 -0.000002708 -0.000000005 -0.000011264 14 6 0.000007281 0.000000109 0.000010750 15 6 0.000034939 0.000000050 0.000011701 16 1 0.000000602 -0.000000006 0.000000961 17 1 0.000003666 0.000000037 0.000002412 18 1 0.000003895 0.000000013 -0.000000423 19 1 -0.000000891 0.000000019 -0.000002225 20 1 0.000000608 0.000000010 0.000000929 21 1 0.000003910 0.000000008 -0.000000445 22 1 0.000003684 0.000000003 0.000002405 23 1 -0.000000892 -0.000000034 -0.000002206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034939 RMS 0.000011028 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000915960 Magnitude of analytic gradient = 0.0000916074 Magnitude of difference = 0.0000000319 Angle between gradients (degrees)= 0.0186 Pt 23 Step number 19 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.168484773 at pt 277 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.342863 -1.143084 -0.178206 2 6 0 -0.023921 -0.774626 -0.816689 3 6 0 -0.024035 0.774665 -0.816651 4 6 0 -1.343048 1.142901 -0.178188 5 8 0 -2.075567 -0.000153 0.157275 6 1 0 0.000622 -1.181594 -1.860848 7 1 0 0.000482 1.181690 -1.860788 8 8 0 -1.879475 2.208610 0.076029 9 8 0 -1.879108 -2.208882 0.076022 10 6 0 1.104506 -0.762683 1.408227 11 6 0 1.191648 -1.289350 -0.031104 12 6 0 2.408008 -0.671824 -0.665239 13 6 0 2.407902 0.672243 -0.665182 14 6 0 1.191440 1.289524 -0.031006 15 6 0 1.104366 0.762729 1.408283 16 1 0 1.219191 -2.407056 -0.045672 17 1 0 0.171403 -1.153688 1.890255 18 1 0 1.975932 -1.151530 1.992990 19 1 0 3.196220 1.316439 -1.063311 20 1 0 1.218803 2.407235 -0.045484 21 1 0 1.975708 1.151693 1.993094 22 1 0 0.171181 1.153526 1.890321 23 1 0 3.196427 -1.315862 -1.063423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510970 0.000000 3 C 2.413438 1.549291 0.000000 4 C 2.285984 2.413439 1.510969 0.000000 5 O 1.398461 2.399514 2.399512 1.398461 0.000000 6 H 2.153537 1.120934 2.217635 3.168607 3.127169 7 H 3.168632 2.217636 1.120934 2.153536 3.127189 8 O 3.403886 3.624875 2.509130 1.219884 2.218938 9 O 1.219884 2.509132 3.624875 3.403885 2.218938 10 C 2.941273 2.494743 2.930380 3.484032 3.501314 11 C 2.542987 1.536130 2.520938 3.515987 3.517416 12 C 3.811603 2.438808 2.833741 4.195338 4.607615 13 C 4.195330 2.833752 2.438801 3.811602 4.607608 14 C 3.515955 2.520935 1.536130 2.542988 3.517393 15 C 3.483963 2.930358 2.494747 2.941302 3.501283 16 H 2.859950 2.191945 3.501910 4.380048 4.085315 17 H 2.563522 2.740326 3.329277 3.441851 3.063125 18 H 3.965925 3.469261 3.950212 4.581927 4.594580 19 H 5.237933 3.847426 3.274813 4.628014 5.569110 20 H 4.380013 3.501908 2.191946 2.859935 4.085279 21 H 4.581861 3.950203 3.469263 3.965940 4.594541 22 H 3.441736 3.329225 2.740318 2.563539 3.063054 23 H 4.628025 3.274822 3.847411 5.237937 5.569122 6 7 8 9 10 6 H 0.000000 7 H 2.363284 0.000000 8 O 4.333560 2.887917 0.000000 9 O 2.887936 4.333598 4.417492 0.000000 10 C 3.475758 3.960545 4.416727 3.573264 0.000000 11 C 2.185890 3.297371 4.656071 3.207266 1.535137 12 C 2.735845 3.265123 5.218131 4.614258 2.450843 13 C 3.265168 2.735815 4.614263 5.218115 2.838464 14 C 3.297391 2.185889 3.207288 4.656024 2.508087 15 C 3.960538 3.475761 3.573343 4.416618 1.525412 16 H 2.506298 4.202261 5.560658 3.107014 2.197939 17 H 3.755092 4.421937 4.336192 2.934190 1.120677 18 H 4.330683 4.919139 5.461634 4.433293 1.119166 19 H 4.133773 3.296494 5.277949 6.283703 3.847924 20 H 4.202285 2.506311 3.107015 5.560607 3.489229 21 H 4.919152 4.330684 4.433356 5.461523 2.183093 22 H 4.421894 3.755097 2.934288 4.336029 2.185261 23 H 3.296526 4.133718 6.283712 5.277961 3.284995 11 12 13 14 15 11 C 0.000000 12 C 1.504326 0.000000 13 C 2.393570 1.344067 0.000000 14 C 2.578874 2.393569 1.504326 0.000000 15 C 2.508084 2.838471 2.450848 1.535138 0.000000 16 H 1.118140 2.192756 3.358409 3.696713 3.489228 17 H 2.179662 3.430036 3.855673 3.271238 2.185262 18 H 2.175099 2.735506 3.252480 3.266608 2.183094 19 H 3.445852 2.175530 1.093133 2.255110 3.285000 20 H 3.696713 3.358409 2.192757 1.118140 2.197939 21 H 3.266622 3.252511 2.735525 2.175099 1.119166 22 H 3.271219 3.855669 3.430037 2.179661 1.120677 23 H 2.255110 1.093133 2.175529 3.445851 3.847933 16 17 18 19 20 16 H 0.000000 17 H 2.533102 0.000000 18 H 2.511005 1.807452 0.000000 19 H 4.336894 4.896386 4.113509 0.000000 20 H 4.814292 4.186204 4.170544 2.477093 0.000000 21 H 4.170561 2.929312 2.303223 3.295210 2.510995 22 H 4.186184 2.307213 2.929326 4.230999 2.533109 23 H 2.477092 4.230991 3.295190 2.632301 4.336894 21 22 23 21 H 0.000000 22 H 1.807452 0.000000 23 H 4.113548 4.896386 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962335 0.9036437 0.6746337 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4073850658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_exoo_IRC_100.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909069185 A.U. after 2 cycles NFock= 1 Conv=0.42D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009029 -0.000000433 0.000000478 2 6 0.000000732 -0.000000181 0.000022141 3 6 0.000000706 0.000000137 0.000022113 4 6 -0.000008992 0.000000362 0.000000594 5 8 -0.000026352 -0.000000058 -0.000030949 6 1 0.000000337 0.000000336 0.000001632 7 1 0.000000322 -0.000000343 0.000001628 8 8 -0.000025502 -0.000001071 -0.000020680 9 8 -0.000025679 0.000000956 -0.000021170 10 6 0.000034842 0.000000236 0.000011808 11 6 0.000007236 -0.000000062 0.000010949 12 6 -0.000002714 -0.000000083 -0.000011135 13 6 -0.000002713 -0.000000006 -0.000011275 14 6 0.000007279 0.000000110 0.000010755 15 6 0.000034941 0.000000048 0.000011703 16 1 0.000000602 -0.000000007 0.000000961 17 1 0.000003666 0.000000037 0.000002413 18 1 0.000003895 0.000000013 -0.000000424 19 1 -0.000000891 0.000000020 -0.000002229 20 1 0.000000609 0.000000010 0.000000929 21 1 0.000003913 0.000000009 -0.000000445 22 1 0.000003683 0.000000003 0.000002408 23 1 -0.000000892 -0.000000034 -0.000002206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034941 RMS 0.000011027 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000916051 Magnitude of analytic gradient = 0.0000916011 Magnitude of difference = 0.0000001277 Angle between gradients (degrees)= 0.0798 Pt 23 Step number 20 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.168485237 at pt 277 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met Maximum number of corrector steps exceded. Error termination via Lnk1e in C:\G09W\l123.exe at Mon Oct 19 14:15:05 2015. Job cpu time: 0 days 0 hours 2 minutes 54.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1