Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10006211/Gau-12289.inp" -scrdir="/home/scan-user-1/run/10006211/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 12290. 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: ES64L-G09RevD.01 24-Apr-2013 30-Nov-2015 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.935393.cx1b/rwf ------------------------------------------------------------- # irc=(maxpoints=50,calcall) b3lyp/6-31g(d) geom=connectivity ------------------------------------------------------------- 1/10=4,14=-1,18=10,26=3,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=3,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=3,42=50,44=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 -2.39756 0.77932 0.57964 C -1.31083 1.36546 -0.29838 C -1.31106 -1.36569 -0.29762 C -2.39733 -0.77891 0.58054 H -2.32451 1.17592 1.5978 H -3.35706 1.14194 0.18782 H -2.32325 -1.17437 1.59907 H -3.35706 -1.14226 0.18999 C 0.38174 0.69692 1.05597 H 0.00515 1.34296 1.83753 C 0.38189 -0.69703 1.05596 H 0.00571 -1.34302 1.83773 H -1.15841 -2.44038 -0.23153 H -1.15788 2.44013 -0.2326 C -0.93417 -0.70196 -1.46081 H -0.42834 -1.24196 -2.25667 C -0.93399 0.70113 -1.46118 H -0.42795 1.24053 -2.25732 C 1.50874 -1.14172 0.20659 C 1.50852 1.14191 0.20671 O 1.93704 -2.24224 -0.01605 O 1.93664 2.24254 -0.01577 O 2.06981 0.00018 -0.37771 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 50 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 -2.397562 0.779316 0.579637 2 6 0 -1.310826 1.365461 -0.298378 3 6 0 -1.311056 -1.365686 -0.297624 4 6 0 -2.397328 -0.778915 0.580539 5 1 0 -2.324512 1.175921 1.597796 6 1 0 -3.357055 1.141941 0.187817 7 1 0 -2.323250 -1.174368 1.599071 8 1 0 -3.357061 -1.142263 0.189994 9 6 0 0.381736 0.696921 1.055973 10 1 0 0.005147 1.342962 1.837526 11 6 0 0.381892 -0.697028 1.055956 12 1 0 0.005710 -1.343021 1.837731 13 1 0 -1.158414 -2.440380 -0.231532 14 1 0 -1.157881 2.440129 -0.232600 15 6 0 -0.934173 -0.701961 -1.460808 16 1 0 -0.428344 -1.241955 -2.256670 17 6 0 -0.933987 0.701129 -1.461184 18 1 0 -0.427953 1.240526 -2.257316 19 6 0 1.508741 -1.141716 0.206591 20 6 0 1.508516 1.141915 0.206710 21 8 0 1.937040 -2.242236 -0.016053 22 8 0 1.936636 2.242539 -0.015769 23 8 0 2.069810 0.000184 -0.377713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515081 0.000000 3 C 2.559514 2.731147 0.000000 4 C 1.558231 2.559557 1.515077 0.000000 5 H 1.095116 2.158462 3.328585 2.204880 0.000000 6 H 1.098020 2.115041 3.272607 2.182886 1.747953 7 H 2.204914 3.328069 2.158377 1.095116 2.350290 8 H 2.182871 3.273265 2.115142 1.098014 2.902075 9 C 2.821025 2.268475 2.992009 3.182346 2.801212 10 H 2.770017 2.508860 3.691616 3.443002 2.347911 11 C 3.183054 2.992220 2.268337 2.820779 3.335589 12 H 3.444246 3.692169 2.508810 2.770080 3.439851 13 H 3.543998 3.809478 1.087490 2.225945 4.217091 14 H 2.225946 1.087488 3.809451 3.543962 2.511892 15 C 2.915322 2.401530 1.391247 2.512736 3.848966 16 H 4.000999 3.378210 2.152289 3.484402 4.929349 17 C 2.512591 1.391209 2.401619 2.915566 3.393574 18 H 3.484304 2.152327 3.378255 4.001250 4.296859 19 C 4.369065 3.806690 2.873265 3.940665 4.690493 20 C 3.940558 2.872939 3.806888 4.368633 4.077791 21 O 5.317273 4.862492 3.376056 4.613456 5.696414 22 O 4.613112 3.375670 4.862739 5.316767 4.679599 23 O 4.634757 3.646776 3.647227 4.634713 4.959341 6 7 8 9 10 6 H 0.000000 7 H 2.902701 0.000000 8 H 2.284204 1.747940 0.000000 9 C 3.863974 3.333711 4.255716 0.000000 10 H 3.750514 3.437331 4.493902 1.081671 0.000000 11 C 4.256196 2.800111 3.863664 1.393950 2.216833 12 H 4.495047 2.347223 3.750143 2.216733 2.685983 13 H 4.224085 2.512118 2.587825 3.724566 4.466380 14 H 2.588129 4.216360 4.224750 2.658874 2.615690 15 C 3.462411 3.393459 2.964692 3.165861 3.992874 16 H 4.498424 4.296740 3.817523 3.922891 4.861291 17 C 2.963912 3.848727 3.463491 2.840286 3.489328 18 H 3.816809 4.929055 4.499631 3.453837 4.118956 19 C 5.375073 4.077281 4.865831 2.317796 3.330821 20 C 4.865608 4.688951 5.375090 1.479494 2.227128 21 O 6.286626 4.679641 5.411091 3.493831 4.474551 22 O 5.410724 5.694698 6.286688 2.440344 2.823931 23 O 5.574432 4.958449 5.574801 2.321743 3.312577 11 12 13 14 15 11 C 0.000000 12 H 1.081662 0.000000 13 H 2.658843 2.615575 0.000000 14 H 3.724652 4.466815 4.880509 0.000000 15 C 2.840098 3.489226 2.140912 3.381015 0.000000 16 H 3.453537 4.118584 2.463819 4.264601 1.086670 17 C 3.165813 3.993046 3.381048 2.140950 1.403089 18 H 3.922721 4.861296 4.264557 2.464004 2.159616 19 C 1.479512 2.227161 2.998699 4.487023 2.990224 20 C 2.317803 3.330700 4.487472 2.998004 3.485287 21 O 2.440360 2.824029 3.109265 5.616936 3.564216 22 O 3.493834 4.474391 5.617439 3.108391 4.358872 23 O 2.321762 3.312537 4.049586 4.048750 3.269559 16 17 18 19 20 16 H 0.000000 17 C 2.159641 0.000000 18 H 2.482482 1.086668 0.000000 19 C 3.135283 3.484892 3.936585 0.000000 20 C 3.937322 2.990315 3.135452 2.283630 0.000000 21 O 3.408221 4.358279 4.769286 1.201730 3.418440 22 O 4.770374 3.564498 3.408790 3.418438 1.201731 23 O 3.363653 3.269255 3.363061 1.400051 1.400054 21 22 23 21 O 0.000000 22 O 4.484775 0.000000 23 O 2.275274 2.275279 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2240514 0.8476899 0.6466785 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3592674803 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.25D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683396775 A.U. after 16 cycles NFock= 16 Conv=0.26D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.01D-01 1.45D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.55D-02 2.34D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 9.30D-05 1.97D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.70D-07 8.17D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.31D-09 5.99D-06. 61 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.78D-12 1.40D-07. 9 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.76D-15 4.60D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 400 with 72 vectors. End of Minotr F.D. properties file 721 does 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 -- -19.20128 -19.14545 -19.14544 -10.32361 -10.32360 Alpha occ. eigenvalues -- -10.23150 -10.23148 -10.22561 -10.22505 -10.21708 Alpha occ. eigenvalues -- -10.21690 -10.20981 -10.20929 -1.12094 -1.05653 Alpha occ. eigenvalues -- -1.01835 -0.87275 -0.81557 -0.77179 -0.77020 Alpha occ. eigenvalues -- -0.68414 -0.64120 -0.62294 -0.61480 -0.57389 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48970 -0.47056 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43823 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39956 -0.38854 -0.38175 -0.36456 Alpha occ. eigenvalues -- -0.35777 -0.34491 -0.31580 -0.29679 -0.27218 Alpha occ. eigenvalues -- -0.26655 -0.24229 Alpha virt. eigenvalues -- -0.06774 -0.05261 0.01826 0.05337 0.05760 Alpha virt. eigenvalues -- 0.09716 0.10259 0.10575 0.12022 0.13758 Alpha virt. eigenvalues -- 0.14171 0.15264 0.16666 0.17508 0.17705 Alpha virt. eigenvalues -- 0.19839 0.21243 0.22066 0.22442 0.25425 Alpha virt. eigenvalues -- 0.27491 0.27659 0.30571 0.32445 0.38986 Alpha virt. eigenvalues -- 0.39925 0.42227 0.44302 0.45560 0.46119 Alpha virt. eigenvalues -- 0.48479 0.49903 0.52377 0.54085 0.54212 Alpha virt. eigenvalues -- 0.55884 0.56249 0.57122 0.59322 0.61789 Alpha virt. eigenvalues -- 0.62011 0.63278 0.64373 0.65598 0.67823 Alpha virt. eigenvalues -- 0.70069 0.71690 0.72985 0.75264 0.77415 Alpha virt. eigenvalues -- 0.77518 0.78678 0.81832 0.82096 0.82294 Alpha virt. eigenvalues -- 0.82947 0.83576 0.84459 0.85551 0.86019 Alpha virt. eigenvalues -- 0.86574 0.87610 0.89302 0.90773 0.92058 Alpha virt. eigenvalues -- 0.94368 0.94389 0.97256 0.99760 1.03103 Alpha virt. eigenvalues -- 1.04347 1.04431 1.07563 1.07801 1.08164 Alpha virt. eigenvalues -- 1.14942 1.15943 1.18248 1.19679 1.23764 Alpha virt. eigenvalues -- 1.24276 1.31788 1.35067 1.35628 1.37409 Alpha virt. eigenvalues -- 1.38493 1.40376 1.43687 1.45295 1.48599 Alpha virt. eigenvalues -- 1.50208 1.51620 1.52383 1.61585 1.63365 Alpha virt. eigenvalues -- 1.69143 1.71427 1.72022 1.73008 1.76303 Alpha virt. eigenvalues -- 1.77754 1.77918 1.79643 1.80457 1.82032 Alpha virt. eigenvalues -- 1.82442 1.84874 1.85991 1.86525 1.89842 Alpha virt. eigenvalues -- 1.92883 1.95317 1.96029 1.98631 2.01076 Alpha virt. eigenvalues -- 2.04060 2.05343 2.07177 2.08682 2.08813 Alpha virt. eigenvalues -- 2.13514 2.14460 2.22479 2.22560 2.26000 Alpha virt. eigenvalues -- 2.26697 2.29473 2.29539 2.31463 2.37117 Alpha virt. eigenvalues -- 2.37561 2.38760 2.41448 2.42272 2.46730 Alpha virt. eigenvalues -- 2.52137 2.57991 2.58158 2.62349 2.64349 Alpha virt. eigenvalues -- 2.65796 2.67077 2.67365 2.69209 2.69763 Alpha virt. eigenvalues -- 2.72638 2.81356 2.83418 2.89751 2.92084 Alpha virt. eigenvalues -- 2.99339 3.03255 3.08489 3.14577 3.23701 Alpha virt. eigenvalues -- 4.03887 4.09577 4.10948 4.17761 4.30268 Alpha virt. eigenvalues -- 4.34167 4.40753 4.41727 4.50915 4.54855 Alpha virt. eigenvalues -- 4.55466 4.74081 4.93950 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.061493 0.372824 -0.031959 0.327555 0.364454 0.375142 2 C 0.372824 4.989226 -0.021652 -0.031946 -0.033825 -0.035611 3 C -0.031959 -0.021652 4.989154 0.372814 0.001404 0.001678 4 C 0.327555 -0.031946 0.372814 5.061528 -0.029470 -0.032129 5 H 0.364454 -0.033825 0.001404 -0.029470 0.587012 -0.037922 6 H 0.375142 -0.035611 0.001678 -0.032129 -0.037922 0.570716 7 H -0.029468 0.001397 -0.033846 0.364441 -0.009551 0.004236 8 H -0.032126 0.001685 -0.035586 0.375136 0.004230 -0.011443 9 C -0.012737 0.100628 -0.018703 -0.010365 -0.005201 0.002101 10 H -0.003135 -0.009885 0.000943 -0.000389 0.004556 0.000061 11 C -0.010354 -0.018686 0.100659 -0.012754 0.001197 0.000187 12 H -0.000387 0.000943 -0.009887 -0.003146 -0.000242 0.000014 13 H 0.004711 0.000227 0.364730 -0.045645 -0.000142 -0.000094 14 H -0.045640 0.364727 0.000227 0.004711 -0.001305 -0.000715 15 C -0.028363 -0.042802 0.546498 -0.031218 0.000742 0.001670 16 H -0.000087 0.005501 -0.047016 0.005056 0.000012 -0.000002 17 C -0.031226 0.546469 -0.042794 -0.028374 0.003596 -0.005813 18 H 0.005056 -0.047017 0.005499 -0.000087 -0.000151 -0.000088 19 C 0.000133 0.000234 -0.005506 0.000743 -0.000019 0.000002 20 C 0.000741 -0.005489 0.000235 0.000133 0.000255 -0.000028 21 O 0.000000 0.000023 -0.002593 0.000089 0.000000 0.000000 22 O 0.000089 -0.002598 0.000023 0.000000 0.000004 -0.000001 23 O -0.000007 -0.002029 -0.002022 -0.000007 0.000000 0.000000 7 8 9 10 11 12 1 C -0.029468 -0.032126 -0.012737 -0.003135 -0.010354 -0.000387 2 C 0.001397 0.001685 0.100628 -0.009885 -0.018686 0.000943 3 C -0.033846 -0.035586 -0.018703 0.000943 0.100659 -0.009887 4 C 0.364441 0.375136 -0.010365 -0.000389 -0.012754 -0.003146 5 H -0.009551 0.004230 -0.005201 0.004556 0.001197 -0.000242 6 H 0.004236 -0.011443 0.002101 0.000061 0.000187 0.000014 7 H 0.587052 -0.037926 0.001201 -0.000243 -0.005214 0.004562 8 H -0.037926 0.570697 0.000187 0.000014 0.002101 0.000061 9 C 0.001201 0.000187 5.397051 0.356125 0.368512 -0.030384 10 H -0.000243 0.000014 0.356125 0.527692 -0.030381 -0.002603 11 C -0.005214 0.002101 0.368512 -0.030381 5.397133 0.356128 12 H 0.004562 0.000061 -0.030384 -0.002603 0.356128 0.527672 13 H -0.001297 -0.000721 0.001416 -0.000042 -0.013635 -0.000242 14 H -0.000143 -0.000094 -0.013643 -0.000241 0.001415 -0.000042 15 C 0.003592 -0.005798 -0.030026 0.000618 -0.003736 0.000291 16 H -0.000151 -0.000088 -0.000076 0.000007 0.000663 -0.000073 17 C 0.000743 0.001665 -0.003734 0.000292 -0.030017 0.000618 18 H 0.000013 -0.000002 0.000664 -0.000073 -0.000076 0.000007 19 C 0.000256 -0.000028 -0.030445 0.003713 0.325382 -0.026617 20 C -0.000019 0.000002 0.325425 -0.026623 -0.030433 0.003712 21 O 0.000004 -0.000001 0.003664 -0.000034 -0.074185 0.000418 22 O 0.000000 0.000000 -0.074189 0.000418 0.003664 -0.000034 23 O 0.000000 0.000000 -0.099406 0.002655 -0.099426 0.002654 13 14 15 16 17 18 1 C 0.004711 -0.045640 -0.028363 -0.000087 -0.031226 0.005056 2 C 0.000227 0.364727 -0.042802 0.005501 0.546469 -0.047017 3 C 0.364730 0.000227 0.546498 -0.047016 -0.042794 0.005499 4 C -0.045645 0.004711 -0.031218 0.005056 -0.028374 -0.000087 5 H -0.000142 -0.001305 0.000742 0.000012 0.003596 -0.000151 6 H -0.000094 -0.000715 0.001670 -0.000002 -0.005813 -0.000088 7 H -0.001297 -0.000143 0.003592 -0.000151 0.000743 0.000013 8 H -0.000721 -0.000094 -0.005798 -0.000088 0.001665 -0.000002 9 C 0.001416 -0.013643 -0.030026 -0.000076 -0.003734 0.000664 10 H -0.000042 -0.000241 0.000618 0.000007 0.000292 -0.000073 11 C -0.013635 0.001415 -0.003736 0.000663 -0.030017 -0.000076 12 H -0.000242 -0.000042 0.000291 -0.000073 0.000618 0.000007 13 H 0.559484 -0.000004 -0.038224 -0.006576 0.006671 -0.000121 14 H -0.000004 0.559462 0.006672 -0.000121 -0.038226 -0.006575 15 C -0.038224 0.006672 4.895953 0.372194 0.512265 -0.045388 16 H -0.006576 -0.000121 0.372194 0.557658 -0.045389 -0.006169 17 C 0.006671 -0.038226 0.512265 -0.045389 4.895984 0.372197 18 H -0.000121 -0.006575 -0.045388 -0.006169 0.372197 0.557654 19 C -0.000207 -0.000021 -0.002567 0.001552 -0.000914 -0.000066 20 C -0.000021 -0.000207 -0.000911 -0.000066 -0.002568 0.001551 21 O 0.002772 0.000000 -0.002275 0.000300 0.000144 0.000002 22 O 0.000000 0.002780 0.000144 0.000002 -0.002275 0.000299 23 O 0.000070 0.000070 0.003584 -0.000306 0.003595 -0.000305 19 20 21 22 23 1 C 0.000133 0.000741 0.000000 0.000089 -0.000007 2 C 0.000234 -0.005489 0.000023 -0.002598 -0.002029 3 C -0.005506 0.000235 -0.002593 0.000023 -0.002022 4 C 0.000743 0.000133 0.000089 0.000000 -0.000007 5 H -0.000019 0.000255 0.000000 0.000004 0.000000 6 H 0.000002 -0.000028 0.000000 -0.000001 0.000000 7 H 0.000256 -0.000019 0.000004 0.000000 0.000000 8 H -0.000028 0.000002 -0.000001 0.000000 0.000000 9 C -0.030445 0.325425 0.003664 -0.074189 -0.099406 10 H 0.003713 -0.026623 -0.000034 0.000418 0.002655 11 C 0.325382 -0.030433 -0.074185 0.003664 -0.099426 12 H -0.026617 0.003712 0.000418 -0.000034 0.002654 13 H -0.000207 -0.000021 0.002772 0.000000 0.000070 14 H -0.000021 -0.000207 0.000000 0.002780 0.000070 15 C -0.002567 -0.000911 -0.002275 0.000144 0.003584 16 H 0.001552 -0.000066 0.000300 0.000002 -0.000306 17 C -0.000914 -0.002568 0.000144 -0.002275 0.003595 18 H -0.000066 0.001551 0.000002 0.000299 -0.000305 19 C 4.305771 -0.025552 0.610137 0.000058 0.215568 20 C -0.025552 4.305730 0.000059 0.610135 0.215540 21 O 0.610137 0.000059 7.984583 -0.000027 -0.065068 22 O 0.000058 0.610135 -0.000027 7.984613 -0.065069 23 O 0.215568 0.215540 -0.065068 -0.065069 8.360683 Mulliken charges: 1 1 C -0.286707 2 C -0.132343 3 C -0.132300 4 C -0.286675 5 H 0.150367 6 H 0.168041 7 H 0.150360 8 H 0.168035 9 C -0.228065 10 H 0.176556 11 C -0.228146 12 H 0.176578 13 H 0.166891 14 H 0.166912 15 C -0.112914 16 H 0.163174 17 C -0.112908 18 H 0.163177 19 C 0.628392 20 C 0.628398 21 O -0.458012 22 O -0.458036 23 O -0.470775 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031701 2 C 0.034569 3 C 0.034591 4 C 0.031720 9 C -0.051509 11 C -0.051568 15 C 0.050260 17 C 0.050268 19 C 0.628392 20 C 0.628398 21 O -0.458012 22 O -0.458036 23 O -0.470775 APT charges: 1 1 C -0.989740 2 C -0.520920 3 C -0.521002 4 C -0.989553 5 H 0.428315 6 H 0.630755 7 H 0.427994 8 H 0.630922 9 C -0.567863 10 H 0.522718 11 C -0.568008 12 H 0.522798 13 H 0.504837 14 H 0.504742 15 C -0.451727 16 H 0.499583 17 C -0.451703 18 H 0.499552 19 C -0.389528 20 C -0.389542 21 O 0.420400 22 O 0.420374 23 O -0.173404 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.069329 2 C -0.016178 3 C -0.016166 4 C 0.069363 9 C -0.045145 11 C -0.045210 15 C 0.047856 17 C 0.047849 19 C -0.389528 20 C -0.389542 21 O 0.420400 22 O 0.420374 23 O -0.173404 Electronic spatial extent (au): = 1919.9842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9142 Y= -0.0008 Z= 1.5517 Tot= 6.1144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1746 YY= -82.0839 ZZ= -69.1612 XY= -0.0004 XZ= 0.6968 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7014 YY= -4.6107 ZZ= 8.3120 XY= -0.0004 XZ= 0.6968 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7903 YYY= -0.0088 ZZZ= -1.7521 XYY= -27.6191 XXY= 0.0026 XXZ= 9.5789 XZZ= 7.9244 YZZ= -0.0005 YYZ= 1.0039 XYZ= -0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.8279 YYYY= -846.9468 ZZZZ= -371.7352 XXXY= 0.0121 XXXZ= 3.5549 YYYX= -0.0047 YYYZ= -0.0026 ZZZX= -14.3643 ZZZY= 0.0019 XXYY= -393.4864 XXZZ= -282.8074 YYZZ= -183.2102 XXYZ= -0.0072 YYXZ= -1.2248 ZZXY= -0.0048 N-N= 8.133592674803D+02 E-N=-3.054089592559D+03 KE= 6.071005032802D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 182.086 0.008 232.698 16.757 0.001 170.731 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004206 0.000000918 0.000011131 2 6 -0.000014567 0.000007181 0.000014768 3 6 0.000003682 0.000003945 -0.000012845 4 6 0.000004557 0.000001186 0.000002525 5 1 0.000008956 0.000001463 0.000004743 6 1 -0.000000074 -0.000001770 0.000011914 7 1 -0.000000829 0.000000830 0.000007412 8 1 0.000001370 -0.000001731 0.000007637 9 6 0.000011234 0.000019701 0.000000743 10 1 0.000010890 -0.000007918 -0.000001079 11 6 0.000009457 0.000001881 0.000013165 12 1 0.000002996 -0.000008744 -0.000006843 13 1 -0.000001756 0.000000276 0.000007083 14 1 -0.000002883 0.000000984 -0.000001604 15 6 -0.000015490 -0.000006699 0.000004347 16 1 -0.000009251 0.000002949 -0.000003745 17 6 0.000004421 -0.000016479 -0.000006035 18 1 -0.000007065 0.000002563 -0.000000893 19 6 0.000001249 0.000008235 -0.000013389 20 6 -0.000004632 -0.000005889 -0.000011060 21 8 -0.000001477 0.000000829 -0.000007518 22 8 0.000001739 0.000001168 -0.000010418 23 8 -0.000006733 -0.000004882 -0.000010038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019701 RMS 0.000007560 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 0.2752 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.478943 0.779462 0.591734 2 6 0 -1.406391 1.370447 -0.298629 3 6 0 -1.406631 -1.370678 -0.297873 4 6 0 -2.478706 -0.779065 0.592636 5 1 0 -2.398626 1.176297 1.609331 6 1 0 -3.442955 1.140689 0.209344 7 1 0 -2.397352 -1.174750 1.610598 8 1 0 -3.442952 -1.141010 0.211531 9 6 0 0.315331 0.692493 1.081997 10 1 0 -0.082579 1.346882 1.845712 11 6 0 0.315493 -0.692605 1.081980 12 1 0 -0.082024 -1.346964 1.845910 13 1 0 -1.247893 -2.444094 -0.226292 14 1 0 -1.247354 2.443836 -0.227361 15 6 0 -1.015205 -0.705094 -1.447055 16 1 0 -0.497173 -1.241444 -2.237626 17 6 0 -1.015016 0.704257 -1.447433 18 1 0 -0.496772 1.240007 -2.238268 19 6 0 1.430096 -1.141024 0.220084 20 6 0 1.429867 1.141217 0.220200 21 8 0 1.855645 -2.242357 -0.004036 22 8 0 1.855238 2.242654 -0.003752 23 8 0 1.989488 0.000182 -0.366917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514059 0.000000 3 C 2.562100 2.741125 0.000000 4 C 1.558528 2.562150 1.514054 0.000000 5 H 1.095186 2.159290 3.332952 2.205340 0.000000 6 H 1.098193 2.111497 3.272744 2.182234 1.746956 7 H 2.205377 3.332443 2.159208 1.095186 2.351048 8 H 2.182219 3.273416 2.111598 1.098187 2.900754 9 C 2.838289 2.308696 3.020906 3.195560 2.806725 10 H 2.763510 2.520165 3.705834 3.439663 2.334320 11 C 3.196278 3.021117 2.308568 2.838042 3.337265 12 H 3.440910 3.706389 2.520110 2.763565 3.433578 13 H 3.546261 3.818517 1.087448 2.226627 4.219115 14 H 2.226628 1.087445 3.818490 3.546226 2.511080 15 C 2.916007 2.404117 1.384498 2.511503 3.846425 16 H 4.002093 3.377627 2.146266 3.485779 4.925452 17 C 2.511362 1.384462 2.404206 2.916250 3.388363 18 H 3.485687 2.146305 3.377670 4.002341 4.292450 19 C 4.371152 3.823899 2.892756 3.943164 4.686053 20 C 3.943057 2.892420 3.824100 4.370714 4.072871 21 O 5.317423 4.876476 3.389485 4.613441 5.691131 22 O 4.613097 3.389089 4.876727 5.316911 4.672742 23 O 4.636072 3.662552 3.663011 4.636025 4.954225 6 7 8 9 10 6 H 0.000000 7 H 2.901389 0.000000 8 H 2.281699 1.746942 0.000000 9 C 3.884214 3.335365 4.271315 0.000000 10 H 3.743307 3.431047 4.489127 1.081581 0.000000 11 C 4.271814 2.805606 3.883897 1.385098 2.213878 12 H 4.490281 2.333617 3.742920 2.213784 2.693846 13 H 4.225961 2.511305 2.589982 3.740784 4.474669 14 H 2.590284 4.218383 4.226629 2.687677 2.618711 15 C 3.470525 3.388237 2.972354 3.181145 3.990328 16 H 4.509973 4.292314 3.832242 3.926853 4.852316 17 C 2.971577 3.846177 3.471606 2.857967 3.482414 18 H 3.831536 4.925143 4.511179 3.461712 4.106322 19 C 5.380795 4.072348 4.873055 2.312440 3.334746 20 C 4.872835 4.684498 5.380800 1.478594 2.229817 21 O 6.290127 4.672773 5.416139 3.487891 4.478942 22 O 5.415773 5.689403 6.290179 2.439911 2.824546 23 O 5.580705 4.953321 5.581068 2.319795 3.317045 11 12 13 14 15 11 C 0.000000 12 H 1.081571 0.000000 13 H 2.687650 2.618581 0.000000 14 H 3.740873 4.475111 4.887930 0.000000 15 C 2.857784 3.482305 2.137411 3.384865 0.000000 16 H 3.461420 4.105941 2.460775 4.264414 1.086752 17 C 3.181101 3.990500 3.384898 2.137449 1.409352 18 H 3.926680 4.852314 4.264368 2.460960 2.162917 19 C 1.478608 2.229850 3.011456 4.496684 2.991469 20 C 2.312444 3.334636 4.497134 3.010754 3.488121 21 O 2.439924 2.824640 3.118019 5.624845 3.561918 22 O 3.487890 4.478794 5.625349 3.117139 4.360251 23 O 2.319809 3.317012 4.058927 4.058087 3.269908 16 17 18 19 20 16 H 0.000000 17 C 2.162942 0.000000 18 H 2.481451 1.086750 0.000000 19 C 3.124866 3.487728 3.927547 0.000000 20 C 3.928290 2.991552 3.125022 2.282241 0.000000 21 O 3.395070 4.359659 4.759467 1.201772 3.417623 22 O 4.760564 3.562195 3.395632 3.417620 1.201773 23 O 3.350324 3.269599 3.349719 1.399943 1.399944 21 22 23 21 O 0.000000 22 O 4.485011 0.000000 23 O 2.275649 2.275652 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2210483 0.8446513 0.6452153 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.5262938204 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.20D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.152653 -0.000005 0.023945 Rot= 1.000000 0.000000 0.000010 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683662246 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.01D-01 1.46D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.59D-02 2.33D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 9.47D-05 2.05D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.67D-07 8.26D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.25D-09 6.02D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.67D-12 1.37D-07. 8 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.62D-15 4.45D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 400 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000170842 0.000057069 -0.000155654 2 6 -0.002342376 0.000845336 -0.001818017 3 6 -0.002325679 -0.000834311 -0.001845403 4 6 -0.000170132 -0.000054855 -0.000164330 5 1 0.000111718 0.000007448 -0.000029736 6 1 -0.000051518 -0.000031303 0.000164139 7 1 0.000102131 -0.000005177 -0.000027191 8 1 -0.000049887 0.000027951 0.000160005 9 6 0.002122990 -0.000099917 0.002285526 10 1 0.000038283 -0.000132692 -0.000211552 11 6 0.002122083 0.000121261 0.002298268 12 1 0.000030348 0.000116020 -0.000217743 13 1 -0.000160949 -0.000047929 -0.000119656 14 1 -0.000161974 0.000049182 -0.000128339 15 6 0.000044798 -0.000418516 0.000019316 16 1 0.000094567 0.000027560 0.000115769 17 6 0.000065310 0.000395429 0.000008676 18 1 0.000096839 -0.000022063 0.000118751 19 6 0.000438823 0.000108204 0.000106534 20 6 0.000432458 -0.000105888 0.000108538 21 8 -0.000185763 0.000019289 -0.000137798 22 8 -0.000182996 -0.000017384 -0.000140682 23 8 0.000101769 -0.000004712 -0.000389423 ------------------------------------------------------------------- Cartesian Forces: Max 0.002342376 RMS 0.000761872 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 = 0.000002876 at pt 17 Maximum DWI gradient std dev = 0.049393471 at pt 20 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 = 0.27515 NET REACTION COORDINATE UP TO THIS POINT = 0.27515 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.479909 0.779617 0.591124 2 6 0 -1.421375 1.375463 -0.311163 3 6 0 -1.421569 -1.375693 -0.310409 4 6 0 -2.479698 -0.779210 0.591941 5 1 0 -2.391205 1.176428 1.608128 6 1 0 -3.448682 1.139686 0.219479 7 1 0 -2.390213 -1.174952 1.609295 8 1 0 -3.448627 -1.139929 0.221352 9 6 0 0.329751 0.688841 1.095586 10 1 0 -0.087233 1.350002 1.842458 11 6 0 0.329913 -0.688925 1.095565 12 1 0 -0.086805 -1.350210 1.842484 13 1 0 -1.259017 -2.448248 -0.234929 14 1 0 -1.258556 2.448006 -0.236131 15 6 0 -1.015334 -0.708024 -1.446202 16 1 0 -0.486951 -1.241275 -2.231953 17 6 0 -1.015118 0.707140 -1.446554 18 1 0 -0.486496 1.239843 -2.232515 19 6 0 1.432610 -1.140312 0.221022 20 6 0 1.432384 1.140519 0.221139 21 8 0 1.854955 -2.242477 -0.004884 22 8 0 1.854563 2.242778 -0.004618 23 8 0 1.990043 0.000179 -0.368812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513159 0.000000 3 C 2.564802 2.751156 0.000000 4 C 1.558826 2.564811 1.513164 0.000000 5 H 1.095274 2.159598 3.336810 2.205671 0.000000 6 H 1.098312 2.108826 3.273698 2.181701 1.745839 7 H 2.205687 3.336378 2.159590 1.095275 2.351380 8 H 2.181697 3.274221 2.108867 1.098307 2.899448 9 C 2.856031 2.348794 3.050613 3.209647 2.811413 10 H 2.759724 2.533509 3.720847 3.438200 2.322354 11 C 3.210323 3.050834 2.348638 2.855819 3.338674 12 H 3.439333 3.721366 2.533218 2.759680 3.427693 13 H 3.548528 3.827915 1.087425 2.226986 4.221017 14 H 2.227011 1.087423 3.827893 3.548494 2.510198 15 C 2.916977 2.407094 1.378708 2.510669 3.843581 16 H 4.003204 3.377854 2.141007 3.486965 4.921147 17 C 2.510577 1.378700 2.407119 2.917138 3.383035 18 H 3.486896 2.141025 3.377852 4.003372 4.287480 19 C 4.373889 3.841558 2.912758 3.946407 4.681122 20 C 3.946286 2.912470 3.841733 4.373470 4.067537 21 O 5.317831 4.890566 3.402979 4.613737 5.685121 22 O 4.613394 3.402643 4.890796 5.317341 4.665255 23 O 4.637830 3.678654 3.679066 4.637788 4.948453 6 7 8 9 10 6 H 0.000000 7 H 2.899913 0.000000 8 H 2.279616 1.745810 0.000000 9 C 3.904789 3.337038 4.287753 0.000000 10 H 3.738667 3.425415 4.486280 1.081124 0.000000 11 C 4.288254 2.810555 3.904486 1.377766 2.211127 12 H 4.487309 2.321805 3.738199 2.211132 2.700212 13 H 4.227811 2.510388 2.591192 3.759758 4.485010 14 H 2.591512 4.220434 4.228354 2.718612 2.626432 15 C 3.479901 3.382954 2.981307 3.197056 3.989001 16 H 4.522205 4.287422 3.847141 3.932539 4.845133 17 C 2.980771 3.843354 3.480739 2.876018 3.477332 18 H 3.846668 4.920862 4.523163 3.470752 4.095968 19 C 5.387523 4.067244 4.881237 2.308020 3.337760 20 C 4.881066 4.679810 5.387458 1.477995 2.231993 21 O 6.294277 4.665472 5.421695 3.482802 4.482262 22 O 5.421387 5.683636 6.294251 2.439307 2.824768 23 O 5.587869 4.947775 5.588136 2.318466 3.320665 11 12 13 14 15 11 C 0.000000 12 H 1.081128 0.000000 13 H 2.718479 2.625912 0.000000 14 H 3.759918 4.485542 4.896254 0.000000 15 C 2.875871 3.477071 2.134231 3.388798 0.000000 16 H 3.470552 4.095488 2.457840 4.264912 1.086714 17 C 3.196948 3.989013 3.388805 2.134244 1.415164 18 H 3.932275 4.844971 4.264875 2.457903 2.166136 19 C 1.478011 2.231998 3.027118 4.508590 2.993148 20 C 2.308014 3.337728 4.508978 3.026512 3.491197 21 O 2.439317 2.824773 3.129231 5.634541 3.559564 22 O 3.482793 4.482216 5.634994 3.128455 4.361388 23 O 2.318469 3.320644 4.070517 4.069749 3.270261 16 17 18 19 20 16 H 0.000000 17 C 2.166133 0.000000 18 H 2.481118 1.086715 0.000000 19 C 3.116407 3.490739 3.920198 0.000000 20 C 3.921026 2.993206 3.116470 2.280831 0.000000 21 O 3.383307 4.360731 4.750925 1.201739 3.416770 22 O 4.752087 3.559836 3.383780 3.416761 1.201739 23 O 3.338862 3.269910 3.338173 1.399770 1.399786 21 22 23 21 O 0.000000 22 O 4.485255 0.000000 23 O 2.276005 2.276014 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2178433 0.8413972 0.6436411 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.6154195707 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.17D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000082 -0.000001 0.000040 Rot= 1.000000 -0.000001 -0.000026 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.684374830 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.01D-01 1.46D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.64D-02 2.30D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 9.76D-05 2.11D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.66D-07 8.18D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.19D-09 6.01D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.55D-12 1.31D-07. 8 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.53D-15 3.88D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 398 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000347897 0.000076440 -0.000260594 2 6 -0.004054217 0.001386072 -0.003246023 3 6 -0.004054029 -0.001388389 -0.003243799 4 6 -0.000350505 -0.000075535 -0.000267911 5 1 0.000173738 0.000004611 -0.000053111 6 1 -0.000104881 -0.000040074 0.000254594 7 1 0.000172438 -0.000005743 -0.000052987 8 1 -0.000106113 0.000040552 0.000252159 9 6 0.003798162 -0.000526175 0.003821665 10 1 -0.000012431 -0.000069454 -0.000193939 11 6 0.003796281 0.000524967 0.003823392 12 1 -0.000011179 0.000071765 -0.000196513 13 1 -0.000285086 -0.000099888 -0.000220616 14 1 -0.000285152 0.000100141 -0.000220798 15 6 0.000051694 -0.000687259 0.000108899 16 1 0.000202690 0.000018078 0.000157919 17 6 0.000050050 0.000686690 0.000109937 18 1 0.000202482 -0.000018321 0.000158175 19 6 0.000761517 0.000175608 0.000264754 20 6 0.000761674 -0.000174758 0.000264416 21 8 -0.000285777 -0.000008556 -0.000298740 22 8 -0.000284554 0.000008893 -0.000300623 23 8 0.000211097 0.000000334 -0.000660257 ------------------------------------------------------------------- Cartesian Forces: Max 0.004054217 RMS 0.001322407 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 = 0.000002894 at pt 14 Maximum DWI gradient std dev = 0.029176896 at pt 12 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 = 0.27507 NET REACTION COORDINATE UP TO THIS POINT = 0.55022 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.481236 0.779774 0.590212 2 6 0 -1.436371 1.380424 -0.323504 3 6 0 -1.436566 -1.380659 -0.322745 4 6 0 -2.481035 -0.779367 0.591009 5 1 0 -2.383872 1.176520 1.606552 6 1 0 -3.454726 1.138738 0.229657 7 1 0 -2.382928 -1.175072 1.607687 8 1 0 -3.454670 -1.138948 0.231469 9 6 0 0.344166 0.685630 1.109289 10 1 0 -0.090626 1.352726 1.840052 11 6 0 0.344328 -0.685711 1.109267 12 1 0 -0.090203 -1.352935 1.840068 13 1 0 -1.271658 -2.452674 -0.244531 14 1 0 -1.271200 2.452430 -0.245742 15 6 0 -1.015258 -0.710731 -1.445492 16 1 0 -0.477257 -1.241237 -2.226535 17 6 0 -1.015046 0.709845 -1.445845 18 1 0 -0.476807 1.239803 -2.227094 19 6 0 1.435388 -1.139633 0.222164 20 6 0 1.435162 1.139842 0.222279 21 8 0 1.854253 -2.242619 -0.005824 22 8 0 1.853864 2.242920 -0.005561 23 8 0 1.990676 0.000180 -0.370614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512415 0.000000 3 C 2.567547 2.761083 0.000000 4 C 1.559141 2.567558 1.512420 0.000000 5 H 1.095370 2.159734 3.340470 2.205961 0.000000 6 H 1.098426 2.106693 3.274978 2.181233 1.744705 7 H 2.205979 3.340064 2.159730 1.095373 2.351593 8 H 2.181230 3.275479 2.106732 1.098422 2.898078 9 C 2.874231 2.388712 3.080792 3.224375 2.816104 10 H 2.757787 2.548091 3.736395 3.438021 2.311828 11 C 3.225038 3.081011 2.388555 2.874028 3.340400 12 H 3.439132 3.736905 2.547788 2.757754 3.422513 13 H 3.550858 3.837448 1.087441 2.227257 4.223101 14 H 2.227281 1.087440 3.837427 3.550825 2.509378 15 C 2.918011 2.410212 1.373632 2.510090 3.840547 16 H 4.004307 3.378540 2.136382 3.488123 4.916634 17 C 2.510005 1.373623 2.410236 2.918158 3.377661 18 H 3.488062 2.136397 3.378536 4.004458 4.282260 19 C 4.377159 3.859460 2.933111 3.950216 4.676306 20 C 3.950088 2.932824 3.859637 4.376748 4.062336 21 O 5.318513 4.904647 3.416563 4.614330 5.679082 22 O 4.613982 3.416230 4.904882 5.318032 4.657738 23 O 4.639930 3.694854 3.695267 4.639894 4.942635 6 7 8 9 10 6 H 0.000000 7 H 2.898523 0.000000 8 H 2.277687 1.744681 0.000000 9 C 3.925639 3.338811 4.304743 0.000000 10 H 3.735818 3.420294 4.484727 1.080776 0.000000 11 C 4.305245 2.815284 3.925345 1.371340 2.208723 12 H 4.485741 2.311325 3.735374 2.208724 2.705662 13 H 4.229525 2.509561 2.591909 3.780565 4.496821 14 H 2.592214 4.222547 4.230043 2.750836 2.636975 15 C 3.489651 3.377579 2.991037 3.213217 3.988434 16 H 4.534587 4.282198 3.862284 3.938943 4.838932 17 C 2.990534 3.840321 3.490441 2.894262 3.473466 18 H 3.861845 4.916347 4.535489 3.480310 4.087000 19 C 5.394835 4.062076 4.890066 2.304200 3.340379 20 C 4.889894 4.675039 5.394759 1.477622 2.233951 21 O 6.298753 4.657980 5.427620 3.478286 4.485122 22 O 5.427308 5.677644 6.298710 2.438694 2.824849 23 O 5.595449 4.941994 5.595705 2.317530 3.323890 11 12 13 14 15 11 C 0.000000 12 H 1.080776 0.000000 13 H 2.750698 2.636440 0.000000 14 H 3.780728 4.497350 4.905104 0.000000 15 C 2.894113 3.473191 2.131295 3.392712 0.000000 16 H 3.480113 4.086508 2.454994 4.265801 1.086696 17 C 3.213108 3.988435 3.392717 2.131306 1.420576 18 H 3.938676 4.838756 4.265764 2.455052 2.169197 19 C 1.477636 2.233951 3.044664 4.521887 2.995112 20 C 2.304194 3.340347 4.522274 3.044064 3.494372 21 O 2.438701 2.824847 3.142042 5.645308 3.557164 22 O 3.478278 4.485077 5.645760 3.141275 4.362260 23 O 2.317532 3.323867 4.083530 4.082764 3.270535 16 17 18 19 20 16 H 0.000000 17 C 2.169197 0.000000 18 H 2.481040 1.086696 0.000000 19 C 3.108803 3.493915 3.913703 0.000000 20 C 3.914533 2.995171 3.108865 2.279475 0.000000 21 O 3.371982 4.361602 4.742905 1.201668 3.415949 22 O 4.744070 3.557440 3.372458 3.415940 1.201667 23 O 3.328101 3.270186 3.327410 1.399608 1.399624 21 22 23 21 O 0.000000 22 O 4.485539 0.000000 23 O 2.276363 2.276371 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2145382 0.8379950 0.6419852 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.6551067287 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.17D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000102 0.000000 0.000035 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.685412822 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.02D-01 1.44D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.71D-02 2.27D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.00D-04 2.13D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.66D-07 8.47D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.14D-09 5.96D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.44D-12 1.28D-07. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.41D-15 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000567533 0.000086189 -0.000390455 2 6 -0.005266694 0.001750238 -0.004177370 3 6 -0.005267666 -0.001751551 -0.004176413 4 6 -0.000570563 -0.000086178 -0.000396713 5 1 0.000225760 0.000001213 -0.000070881 6 1 -0.000153644 -0.000042972 0.000330917 7 1 0.000224596 -0.000002010 -0.000071609 8 1 -0.000153751 0.000043813 0.000329316 9 6 0.004973485 -0.000676601 0.004928940 10 1 0.000003456 -0.000045942 -0.000158349 11 6 0.004973933 0.000677701 0.004928663 12 1 0.000003165 0.000045884 -0.000158761 13 1 -0.000410080 -0.000138467 -0.000307311 14 1 -0.000410140 0.000138418 -0.000307567 15 6 0.000091899 -0.000829077 0.000131412 16 1 0.000248183 0.000011814 0.000177413 17 6 0.000090860 0.000828136 0.000131030 18 1 0.000248053 -0.000011819 0.000177493 19 6 0.001064025 0.000222101 0.000418315 20 6 0.001063943 -0.000221456 0.000417537 21 8 -0.000359912 -0.000036131 -0.000461352 22 8 -0.000359152 0.000036386 -0.000462962 23 8 0.000307779 0.000000313 -0.000831294 ------------------------------------------------------------------- Cartesian Forces: Max 0.005267666 RMS 0.001716320 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 = 0.000002519 at pt 28 Maximum DWI gradient std dev = 0.016760487 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 = 0.27509 NET REACTION COORDINATE UP TO THIS POINT = 0.82532 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.482937 0.779924 0.589098 2 6 0 -1.451380 1.385270 -0.335592 3 6 0 -1.451580 -1.385509 -0.334831 4 6 0 -2.482744 -0.779518 0.589880 5 1 0 -2.376394 1.176489 1.604713 6 1 0 -3.461138 1.137941 0.240194 7 1 0 -2.375484 -1.175063 1.605820 8 1 0 -3.461079 -1.138124 0.241963 9 6 0 0.358612 0.682887 1.123083 10 1 0 -0.092207 1.355021 1.838938 11 6 0 0.358775 -0.682966 1.123060 12 1 0 -0.091793 -1.355235 1.838944 13 1 0 -1.285967 -2.457345 -0.255087 14 1 0 -1.285510 2.457098 -0.256305 15 6 0 -1.015064 -0.713201 -1.444941 16 1 0 -0.468532 -1.241353 -2.221617 17 6 0 -1.014855 0.712312 -1.445294 18 1 0 -0.468086 1.239919 -2.222174 19 6 0 1.438455 -1.138984 0.223492 20 6 0 1.438228 1.139195 0.223605 21 8 0 1.853548 -2.242783 -0.006918 22 8 0 1.853160 2.243085 -0.006658 23 8 0 1.991375 0.000180 -0.372358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511822 0.000000 3 C 2.570301 2.770779 0.000000 4 C 1.559442 2.570314 1.511826 0.000000 5 H 1.095485 2.159635 3.343792 2.206164 0.000000 6 H 1.098539 2.105190 3.276702 2.180867 1.743579 7 H 2.206183 3.343404 2.159633 1.095488 2.351553 8 H 2.180865 3.277189 2.105226 1.098536 2.896732 9 C 2.892914 2.428403 3.111362 3.239790 2.820614 10 H 2.758338 2.564537 3.752822 3.439633 2.303095 11 C 3.240445 3.111579 2.428250 2.892721 3.342261 12 H 3.440725 3.753326 2.564222 2.758307 3.418171 13 H 3.553210 3.847016 1.087483 2.227409 4.225238 14 H 2.227431 1.087481 3.846996 3.553179 2.508660 15 C 2.919142 2.413422 1.369265 2.509777 3.837256 16 H 4.005435 3.379678 2.132399 3.489249 4.911893 17 C 2.509699 1.369257 2.413444 2.919279 3.372208 18 H 3.489193 2.132413 3.379674 4.005573 4.276765 19 C 4.381003 3.877574 2.953777 3.954650 4.671430 20 C 3.954516 2.953488 3.877754 4.380598 4.057116 21 O 5.319501 4.918673 3.430206 4.615273 5.672846 22 O 4.614921 3.429873 4.918912 5.319027 4.650082 23 O 4.642398 3.711117 3.711533 4.642367 4.936589 6 7 8 9 10 6 H 0.000000 7 H 2.897166 0.000000 8 H 2.276065 1.743555 0.000000 9 C 3.946778 3.340703 4.322324 0.000000 10 H 3.735346 3.415995 4.485019 1.080486 0.000000 11 C 4.322833 2.819820 3.946489 1.365853 2.206639 12 H 4.486025 2.302618 3.734912 2.206642 2.710256 13 H 4.231165 2.508838 2.592010 3.803294 4.510447 14 H 2.592305 4.224707 4.231665 2.784541 2.651149 15 C 3.499955 3.372121 3.001532 3.229674 3.989119 16 H 4.547223 4.276696 3.877527 3.946376 4.834345 17 C 3.001055 3.837029 3.500709 2.912702 3.471388 18 H 3.877114 4.911603 4.548083 3.490624 4.080094 19 C 5.402840 4.056878 4.899568 2.300987 3.342552 20 C 4.899395 4.670194 5.402752 1.477447 2.235646 21 O 6.303669 4.650339 5.433918 3.474375 4.487465 22 O 5.433603 5.671441 6.303611 2.438074 2.824772 23 O 5.603536 4.935974 5.603782 2.316970 3.326671 11 12 13 14 15 11 C 0.000000 12 H 1.080485 0.000000 13 H 2.784400 2.650596 0.000000 14 H 3.803461 4.510977 4.914443 0.000000 15 C 2.912554 3.471100 2.128657 3.396585 0.000000 16 H 3.490429 4.079590 2.452362 4.267135 1.086677 17 C 3.229567 3.989112 3.396590 2.128668 1.425513 18 H 3.946108 4.834160 4.267098 2.452417 2.172085 19 C 1.477459 2.235645 3.064243 4.536738 2.997451 20 C 2.300980 3.342525 4.537123 3.063646 3.497722 21 O 2.438078 2.824765 3.156608 5.657275 3.554780 22 O 3.474366 4.487427 5.657727 3.155847 4.362910 23 O 2.316969 3.326650 4.098067 4.097302 3.270783 16 17 18 19 20 16 H 0.000000 17 C 2.172085 0.000000 18 H 2.481272 1.086677 0.000000 19 C 3.102521 3.497267 3.908370 0.000000 20 C 3.909201 2.997511 3.102581 2.278179 0.000000 21 O 3.361519 4.362253 4.735668 1.201567 3.415173 22 O 4.736834 3.555059 3.361998 3.415163 1.201566 23 O 3.318479 3.270434 3.317788 1.399448 1.399463 21 22 23 21 O 0.000000 22 O 4.485868 0.000000 23 O 2.276714 2.276721 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2111340 0.8344288 0.6402459 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.6419664115 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.18D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000123 0.000000 0.000032 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.686670285 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.02D-01 1.42D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.78D-02 2.35D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.03D-04 2.13D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.65D-07 8.88D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.10D-09 5.84D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.34D-12 1.27D-07. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.30D-15 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 396 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000801628 0.000089425 -0.000517707 2 6 -0.006032447 0.001933070 -0.004717374 3 6 -0.006034396 -0.001934561 -0.004716632 4 6 -0.000804360 -0.000089374 -0.000523294 5 1 0.000260179 -0.000004630 -0.000089221 6 1 -0.000188861 -0.000041236 0.000385058 7 1 0.000259223 0.000003927 -0.000089969 8 1 -0.000188901 0.000042098 0.000383751 9 6 0.005740522 -0.000697787 0.005635790 10 1 0.000045265 -0.000027642 -0.000095252 11 6 0.005741238 0.000698658 0.005635679 12 1 0.000045047 0.000027619 -0.000095710 13 1 -0.000522690 -0.000165777 -0.000381545 14 1 -0.000522669 0.000165704 -0.000381766 15 6 0.000130234 -0.000868020 0.000122008 16 1 0.000258677 0.000003406 0.000175702 17 6 0.000129345 0.000867386 0.000121631 18 1 0.000258559 -0.000003388 0.000175773 19 6 0.001323698 0.000241800 0.000566347 20 6 0.001323404 -0.000241245 0.000565489 21 8 -0.000402525 -0.000063424 -0.000620199 22 8 -0.000402141 0.000063646 -0.000621667 23 8 0.000385229 0.000000347 -0.000916891 ------------------------------------------------------------------- Cartesian Forces: Max 0.006034396 RMS 0.001965647 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 = 0.000002049 at pt 19 Maximum DWI gradient std dev = 0.011650756 at pt 25 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 = 0.27510 NET REACTION COORDINATE UP TO THIS POINT = 1.10042 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.485033 0.780058 0.587781 2 6 0 -1.466365 1.389934 -0.347416 3 6 0 -1.466570 -1.390177 -0.346654 4 6 0 -2.484847 -0.779651 0.588550 5 1 0 -2.368829 1.176323 1.602592 6 1 0 -3.467871 1.137326 0.251001 7 1 0 -2.367944 -1.174915 1.603675 8 1 0 -3.467808 -1.137483 0.252740 9 6 0 0.373091 0.680574 1.136929 10 1 0 -0.091876 1.356929 1.839294 11 6 0 0.373256 -0.680650 1.136906 12 1 0 -0.091470 -1.357149 1.839290 13 1 0 -1.301929 -2.462200 -0.266593 14 1 0 -1.301470 2.461950 -0.267818 15 6 0 -1.014792 -0.715426 -1.444530 16 1 0 -0.460839 -1.241612 -2.217250 17 6 0 -1.014585 0.714536 -1.444884 18 1 0 -0.460395 1.240178 -2.217804 19 6 0 1.441811 -1.138377 0.225023 20 6 0 1.441584 1.138589 0.225134 21 8 0 1.852852 -2.242973 -0.008181 22 8 0 1.852465 2.243275 -0.007924 23 8 0 1.992130 0.000181 -0.374026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511365 0.000000 3 C 2.573005 2.780110 0.000000 4 C 1.559710 2.573021 1.511368 0.000000 5 H 1.095614 2.159306 3.346722 2.206259 0.000000 6 H 1.098650 2.104267 3.278820 2.180614 1.742473 7 H 2.206280 3.346348 2.159304 1.095618 2.351238 8 H 2.180611 3.279298 2.104301 1.098647 2.895437 9 C 2.912101 2.467807 3.142194 3.255885 2.825019 10 H 2.761569 2.583023 3.770244 3.443203 2.296336 11 C 3.256535 3.142409 2.467659 2.911915 3.344285 12 H 3.444280 3.770740 2.582700 2.761540 3.414801 13 H 3.555549 3.856488 1.087543 2.227450 4.227408 14 H 2.227471 1.087541 3.856469 3.555520 2.508091 15 C 2.920337 2.416633 1.365549 2.509701 3.833677 16 H 4.006583 3.381182 2.129013 3.490347 4.906936 17 C 2.509629 1.365541 2.416654 2.920465 3.366650 18 H 3.490298 2.129027 3.381177 4.006712 4.271021 19 C 4.385440 3.895835 2.974710 3.959732 4.666530 20 C 3.959593 2.974416 3.896018 4.385040 4.051920 21 O 5.320821 4.932575 3.443892 4.616604 5.666460 22 O 4.616249 3.443556 4.932819 5.320351 4.642356 23 O 4.645241 3.727372 3.727794 4.645213 4.930343 6 7 8 9 10 6 H 0.000000 7 H 2.895863 0.000000 8 H 2.274809 1.742449 0.000000 9 C 3.968183 3.342747 4.340464 0.000000 10 H 3.737411 3.412658 4.487334 1.080262 0.000000 11 C 4.340981 2.824243 3.967899 1.361224 2.204864 12 H 4.488334 2.295878 3.736984 2.204867 2.714078 13 H 4.232705 2.508265 2.591451 3.827870 4.526006 14 H 2.591736 4.226894 4.233192 2.819711 2.669103 15 C 3.510714 3.366557 3.012664 3.246377 3.991231 16 H 4.560027 4.270944 3.892757 3.954840 4.831573 17 C 3.012207 3.833447 3.511439 2.931307 3.471294 18 H 3.892363 4.906641 4.560855 3.501728 4.075473 19 C 5.411513 4.051697 4.909698 2.298329 3.344341 20 C 4.909523 4.665316 5.411414 1.477439 2.237115 21 O 6.309017 4.642623 5.440553 3.471037 4.489368 22 O 5.440233 5.665079 6.308944 2.437473 2.824586 23 O 5.612073 4.929746 5.612311 2.316723 3.329058 11 12 13 14 15 11 C 0.000000 12 H 1.080261 0.000000 13 H 2.819570 2.668537 0.000000 14 H 3.828040 4.526535 4.924150 0.000000 15 C 2.931160 3.470994 2.126312 3.400376 0.000000 16 H 3.501536 4.074959 2.449965 4.268878 1.086661 17 C 3.246273 3.991217 3.400380 2.126322 1.429962 18 H 3.954572 4.831379 4.268841 2.450017 2.174787 19 C 1.477449 2.237112 3.085822 4.553113 3.000199 20 C 2.298322 3.344318 4.553497 3.085228 3.501275 21 O 2.437475 2.824575 3.172929 5.670403 3.552447 22 O 3.471028 4.489336 5.670855 3.172171 4.363360 23 O 2.316721 3.329039 4.114083 4.113318 3.271032 16 17 18 19 20 16 H 0.000000 17 C 2.174787 0.000000 18 H 2.481791 1.086661 0.000000 19 C 3.097649 3.500822 3.904270 0.000000 20 C 3.905100 3.000257 3.097707 2.276966 0.000000 21 O 3.351996 4.362702 4.729259 1.201446 3.414461 22 O 4.730426 3.552727 3.352476 3.414451 1.201445 23 O 3.310072 3.270684 3.309379 1.399295 1.399309 21 22 23 21 O 0.000000 22 O 4.486249 0.000000 23 O 2.277056 2.277061 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2076578 0.8307017 0.6384264 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 808.5807768626 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.21D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000143 0.000000 0.000030 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.688060538 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.02D-01 1.39D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.86D-02 2.42D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.05D-04 2.11D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.63D-07 9.14D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-09 5.67D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.26D-12 1.21D-07. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.19D-15 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 398 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001029012 0.000085141 -0.000634497 2 6 -0.006438431 0.001969021 -0.004959345 3 6 -0.006440968 -0.001970605 -0.004958848 4 6 -0.001031459 -0.000084966 -0.000639487 5 1 0.000278709 -0.000011562 -0.000106279 6 1 -0.000212276 -0.000036060 0.000417149 7 1 0.000277927 0.000010952 -0.000107025 8 1 -0.000212266 0.000036930 0.000416071 9 6 0.006182211 -0.000643117 0.006019524 10 1 0.000102643 -0.000015793 -0.000019571 11 6 0.006183039 0.000643829 0.006019412 12 1 0.000102431 0.000015745 -0.000020009 13 1 -0.000615951 -0.000180722 -0.000440414 14 1 -0.000615850 0.000180625 -0.000440608 15 6 0.000152796 -0.000837980 0.000098815 16 1 0.000244353 -0.000004699 0.000161033 17 6 0.000152171 0.000837452 0.000098545 18 1 0.000244263 0.000004724 0.000161106 19 6 0.001532477 0.000239649 0.000700066 20 6 0.001532049 -0.000239159 0.000699223 21 8 -0.000415954 -0.000087975 -0.000766802 22 8 -0.000415915 0.000088197 -0.000768156 23 8 0.000443013 0.000000371 -0.000929902 ------------------------------------------------------------------- Cartesian Forces: Max 0.006440968 RMS 0.002100595 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 = 0.000001608 at pt 33 Maximum DWI gradient std dev = 0.008739068 at pt 25 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 = 0.27510 NET REACTION COORDINATE UP TO THIS POINT = 1.37552 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.487531 0.780167 0.586258 2 6 0 -1.481289 1.394355 -0.358969 3 6 0 -1.481501 -1.394601 -0.358206 4 6 0 -2.487351 -0.779760 0.587016 5 1 0 -2.361250 1.176015 1.600178 6 1 0 -3.474869 1.136909 0.261965 7 1 0 -2.360385 -1.174621 1.601240 8 1 0 -3.474803 -1.137043 0.263679 9 6 0 0.387611 0.678638 1.150791 10 1 0 -0.089606 1.358488 1.841218 11 6 0 0.387778 -0.678713 1.150767 12 1 0 -0.089208 -1.358712 1.841205 13 1 0 -1.319447 -2.467154 -0.278997 14 1 0 -1.318985 2.466902 -0.280226 15 6 0 -1.014487 -0.717411 -1.444235 16 1 0 -0.454205 -1.241999 -2.213452 17 6 0 -1.014281 0.716520 -1.444590 18 1 0 -0.453763 1.240566 -2.214005 19 6 0 1.445446 -1.137820 0.226760 20 6 0 1.445218 1.138034 0.226869 21 8 0 1.852182 -2.243189 -0.009622 22 8 0 1.851794 2.243492 -0.009367 23 8 0 1.992937 0.000182 -0.375592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511027 0.000000 3 C 2.575603 2.788956 0.000000 4 C 1.559927 2.575621 1.511029 0.000000 5 H 1.095754 2.158764 3.349223 2.206231 0.000000 6 H 1.098756 2.103853 3.281261 2.180475 1.741404 7 H 2.206253 3.348860 2.158763 1.095758 2.350637 8 H 2.180472 3.281731 2.103885 1.098754 2.894212 9 C 2.931799 2.506873 3.173165 3.272640 2.829411 10 H 2.767566 2.603631 3.788712 3.448812 2.291672 11 C 3.273286 3.173377 2.506731 2.931619 3.346511 12 H 3.449877 3.789199 2.603301 2.767538 3.412493 13 H 3.557834 3.865726 1.087614 2.227392 4.229579 14 H 2.227413 1.087613 3.865708 3.557808 2.507713 15 C 2.921558 2.419764 1.362405 2.509820 3.829789 16 H 4.007736 3.382953 2.126161 3.491413 4.901774 17 C 2.509753 1.362398 2.419784 2.921679 3.360963 18 H 3.491368 2.126174 3.382948 4.007856 4.265051 19 C 4.390470 3.914175 2.995854 3.965461 4.661657 20 C 3.965318 2.995555 3.914363 4.390072 4.046804 21 O 5.322487 4.946291 3.457608 4.618349 5.659985 22 O 4.617990 3.457268 4.946541 5.322020 4.634639 23 O 4.648454 3.743560 3.743987 4.648429 4.923941 6 7 8 9 10 6 H 0.000000 7 H 2.894634 0.000000 8 H 2.273953 1.741381 0.000000 9 C 3.989833 3.344989 4.359117 0.000000 10 H 3.742077 3.410376 4.491755 1.080103 0.000000 11 C 4.359643 2.828647 3.989551 1.357351 2.203362 12 H 4.492752 2.291226 3.741655 2.203366 2.717200 13 H 4.234118 2.507884 2.590223 3.854134 4.543496 14 H 2.590499 4.229080 4.234596 2.856251 2.690814 15 C 3.521803 3.360862 3.024271 3.263279 3.994867 16 H 4.572888 4.264966 3.907839 3.964295 4.830716 17 C 3.023830 3.829554 3.522506 2.950040 3.473281 18 H 3.907460 4.901471 4.573688 3.513619 4.073248 19 C 5.420805 4.046591 4.920388 2.296165 3.345806 20 C 4.920212 4.660459 5.420695 1.477569 2.238395 21 O 6.314768 4.634914 5.447479 3.468228 4.490905 22 O 5.447154 5.658622 6.314682 2.436917 2.824347 23 O 5.620989 4.923356 5.621221 2.316726 3.331100 11 12 13 14 15 11 C 0.000000 12 H 1.080101 0.000000 13 H 2.856110 2.690240 0.000000 14 H 3.854306 4.544023 4.934057 0.000000 15 C 2.949894 3.472970 2.124237 3.404039 0.000000 16 H 3.513431 4.072725 2.447808 4.270967 1.086648 17 C 3.263176 3.994846 3.404044 2.124247 1.433931 18 H 3.964027 4.830515 4.270931 2.447858 2.177299 19 C 1.477576 2.238390 3.109269 4.570902 3.003371 20 C 2.296157 3.345786 4.571286 3.108674 3.505055 21 O 2.436918 2.824333 3.190918 5.684584 3.550198 22 O 3.468218 4.490877 5.685038 3.190160 4.363640 23 O 2.316723 3.331082 4.131460 4.130694 3.271320 16 17 18 19 20 16 H 0.000000 17 C 2.177299 0.000000 18 H 2.482566 1.086648 0.000000 19 C 3.094215 3.504603 3.901417 0.000000 20 C 3.902247 3.003428 3.094270 2.275854 0.000000 21 O 3.343452 4.362983 4.723689 1.201312 3.413827 22 O 4.724857 3.550478 3.343932 3.413817 1.201311 23 O 3.302915 3.270972 3.302220 1.399151 1.399165 21 22 23 21 O 0.000000 22 O 4.486681 0.000000 23 O 2.277380 2.277385 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2041413 0.8268212 0.6365315 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 807.4784727385 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.25D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000162 0.000000 0.000027 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.689516906 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.02D-01 1.36D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.95D-02 2.48D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.09D-04 2.08D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.59D-07 9.25D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.03D-09 5.46D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.20D-12 1.17D-07. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.13D-15 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 397 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001235017 0.000075187 -0.000735611 2 6 -0.006571034 0.001896434 -0.004987942 3 6 -0.006573874 -0.001898052 -0.004987675 4 6 -0.001237194 -0.000074856 -0.000740047 5 1 0.000283792 -0.000018668 -0.000121353 6 1 -0.000225181 -0.000028969 0.000429573 7 1 0.000283163 0.000018154 -0.000122079 8 1 -0.000225140 0.000029829 0.000428683 9 6 0.006379721 -0.000556073 0.006155243 10 1 0.000164545 -0.000008372 0.000058537 11 6 0.006380479 0.000556625 0.006155055 12 1 0.000164348 0.000008315 0.000058131 13 1 -0.000685976 -0.000183813 -0.000482629 14 1 -0.000685799 0.000183697 -0.000482795 15 6 0.000152040 -0.000768524 0.000074021 16 1 0.000215320 -0.000011532 0.000139403 17 6 0.000151701 0.000768000 0.000073910 18 1 0.000215261 0.000011554 0.000139481 19 6 0.001687629 0.000221911 0.000811755 20 6 0.001687129 -0.000221474 0.000810992 21 8 -0.000404906 -0.000107327 -0.000893917 22 8 -0.000405187 0.000107573 -0.000895168 23 8 0.000484178 0.000000381 -0.000885567 ------------------------------------------------------------------- Cartesian Forces: Max 0.006573874 RMS 0.002150008 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 = 0.000001224 at pt 67 Maximum DWI gradient std dev = 0.006858942 at pt 25 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 = 0.27511 NET REACTION COORDINATE UP TO THIS POINT = 1.65063 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.490434 0.780246 0.584530 2 6 0 -1.496121 1.398484 -0.370250 3 6 0 -1.496339 -1.398735 -0.369487 4 6 0 -2.490258 -0.779838 0.585279 5 1 0 -2.353740 1.175566 1.597463 6 1 0 -3.482074 1.136699 0.272956 7 1 0 -2.352890 -1.174184 1.598505 8 1 0 -3.482005 -1.136810 0.274651 9 6 0 0.402179 0.677026 1.164633 10 1 0 -0.085441 1.359735 1.844736 11 6 0 0.402348 -0.677099 1.164608 12 1 0 -0.085049 -1.359963 1.844714 13 1 0 -1.338356 -2.472113 -0.292200 14 1 0 -1.337889 2.471857 -0.293433 15 6 0 -1.014198 -0.719169 -1.444031 16 1 0 -0.448621 -1.242494 -2.210213 17 6 0 -1.013993 0.718277 -1.444386 18 1 0 -0.448180 1.241061 -2.210763 19 6 0 1.449343 -1.137320 0.228695 20 6 0 1.449114 1.137535 0.228802 21 8 0 1.851551 -2.243428 -0.011242 22 8 0 1.851162 2.243731 -0.010989 23 8 0 1.993795 0.000182 -0.377029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510789 0.000000 3 C 2.578048 2.797219 0.000000 4 C 1.560084 2.578067 1.510790 0.000000 5 H 1.095900 2.158031 3.351276 2.206073 0.000000 6 H 1.098857 2.103867 3.283946 2.180449 1.740393 7 H 2.206096 3.350921 2.158030 1.095905 2.349751 8 H 2.180445 3.284410 2.103898 1.098855 2.893078 9 C 2.952014 2.545567 3.204166 3.290030 2.833897 10 H 2.776314 2.626344 3.808224 3.456465 2.289157 11 C 3.290674 3.204375 2.545431 2.951838 3.348993 12 H 3.457519 3.808703 2.626010 2.776285 3.411304 13 H 3.560024 3.874597 1.087691 2.227250 4.231712 14 H 2.227269 1.087689 3.874580 3.560001 2.507551 15 C 2.922769 2.422749 1.359748 2.510086 3.825583 16 H 4.008874 3.384891 2.123770 3.492436 4.896416 17 C 2.510024 1.359742 2.422769 2.922883 3.355128 18 H 3.492395 2.123782 3.384887 4.008986 4.258877 19 C 4.396081 3.932531 3.017152 3.971826 4.656867 20 C 3.971679 3.016847 3.932722 4.395685 4.041828 21 O 5.324508 4.959770 3.471342 4.620524 5.653487 22 O 4.620161 3.470996 4.960024 5.324043 4.627018 23 O 4.652033 3.759629 3.760062 4.652011 4.917439 6 7 8 9 10 6 H 0.000000 7 H 2.893496 0.000000 8 H 2.273510 1.740370 0.000000 9 C 4.011709 3.347481 4.378237 0.000000 10 H 3.749314 3.409208 4.498283 1.080002 0.000000 11 C 4.378772 2.833142 4.011429 1.354126 2.202091 12 H 4.499281 2.288719 3.748895 2.202096 2.719697 13 H 4.235381 2.507720 2.588355 3.881868 4.562822 14 H 2.588623 4.231226 4.235851 2.893996 2.716102 15 C 3.533087 3.355020 3.036176 3.280338 4.000053 16 H 4.585688 4.258784 3.922644 3.974670 4.831781 17 C 3.035748 3.825342 3.533769 2.968876 3.477355 18 H 3.922278 4.896106 4.586464 3.526265 4.073419 19 C 5.430654 4.041623 4.931563 2.294425 3.347004 20 C 4.931386 4.655680 5.430532 1.477809 2.239526 21 O 6.320885 4.627298 5.454646 3.465893 4.492146 22 O 5.454315 5.652138 6.320785 2.436432 2.824110 23 O 5.630213 4.916863 5.630438 2.316912 3.332844 11 12 13 14 15 11 C 0.000000 12 H 1.080001 0.000000 13 H 2.893858 2.715521 0.000000 14 H 3.882040 4.563346 4.943970 0.000000 15 C 2.968733 3.477036 2.122406 3.407536 0.000000 16 H 3.526080 4.072888 2.445888 4.273318 1.086637 17 C 3.280236 4.000025 3.407541 2.122415 1.437447 18 H 3.974402 4.831572 4.273284 2.445935 2.179623 19 C 1.477815 2.239519 3.134369 4.589929 3.006975 20 C 2.294417 3.346986 4.590314 3.133773 3.509078 21 O 2.436431 2.824093 3.210412 5.699655 3.548065 22 O 3.465882 4.492121 5.700113 3.209652 4.363792 23 O 2.316908 3.332826 4.150021 4.149252 3.271695 16 17 18 19 20 16 H 0.000000 17 C 2.179624 0.000000 18 H 2.483555 1.086637 0.000000 19 C 3.092184 3.508627 3.899775 0.000000 20 C 3.900606 3.007030 3.092235 2.274855 0.000000 21 O 3.335886 4.363134 4.718932 1.201172 3.413280 22 O 4.720101 3.548345 3.336365 3.413270 1.201171 23 O 3.296999 3.271345 3.296302 1.399015 1.399028 21 22 23 21 O 0.000000 22 O 4.487158 0.000000 23 O 2.277679 2.277683 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2006168 0.8227972 0.6345668 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 806.3428317792 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.30D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000179 0.000000 0.000025 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.690990155 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.03D-01 1.33D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-02 2.53D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.13D-04 2.04D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.54D-07 9.25D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.00D-09 5.24D-06. 61 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.16D-12 1.15D-07. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.10D-15 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 397 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001411975 0.000062724 -0.000818859 2 6 -0.006503704 0.001752218 -0.004869535 3 6 -0.006506643 -0.001753818 -0.004869480 4 6 -0.001413893 -0.000062244 -0.000822771 5 1 0.000278002 -0.000025174 -0.000133937 6 1 -0.000229637 -0.000021183 0.000425662 7 1 0.000277509 0.000024753 -0.000134628 8 1 -0.000229571 0.000022017 0.000424931 9 6 0.006399835 -0.000462911 0.006109342 10 1 0.000223314 -0.000004093 0.000131241 11 6 0.006400423 0.000463315 0.006109046 12 1 0.000223131 0.000004036 0.000130876 13 1 -0.000731433 -0.000176852 -0.000508146 14 1 -0.000731192 0.000176722 -0.000508284 15 6 0.000126593 -0.000681554 0.000052508 16 1 0.000179518 -0.000016592 0.000115396 17 6 0.000126519 0.000680981 0.000052566 18 1 0.000179491 0.000016606 0.000115479 19 6 0.001791141 0.000194809 0.000896514 20 6 0.001790614 -0.000194420 0.000895865 21 8 -0.000375374 -0.000119622 -0.000996322 22 8 -0.000375948 0.000119905 -0.000997475 23 8 0.000513279 0.000000377 -0.000799990 ------------------------------------------------------------------- Cartesian Forces: Max 0.006506643 RMS 0.002137818 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= -0.0002704503 Current lowest Hessian eigenvalue = 0.0000088526 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000912 at pt 67 Maximum DWI gradient std dev = 0.005751990 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27511 NET REACTION COORDINATE UP TO THIS POINT = 1.92574 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.493743 0.780294 0.582598 2 6 0 -1.510832 1.402290 -0.381258 3 6 0 -1.511057 -1.402544 -0.380494 4 6 0 -2.493571 -0.779884 0.583338 5 1 0 -2.346386 1.174982 1.594444 6 1 0 -3.489441 1.136695 0.283844 7 1 0 -2.345548 -1.173610 1.595467 8 1 0 -3.489369 -1.136784 0.285522 9 6 0 0.416810 0.675684 1.178430 10 1 0 -0.079469 1.360706 1.849810 11 6 0 0.416980 -0.675756 1.178404 12 1 0 -0.079083 -1.360937 1.849780 13 1 0 -1.358443 -2.476978 -0.306071 14 1 0 -1.357969 2.476719 -0.307308 15 6 0 -1.013975 -0.720721 -1.443900 16 1 0 -0.444038 -1.243071 -2.207500 17 6 0 -1.013770 0.719828 -1.444254 18 1 0 -0.443598 1.241638 -2.208048 19 6 0 1.453482 -1.136879 0.230813 20 6 0 1.453251 1.137094 0.230919 21 8 0 1.850971 -2.243683 -0.013035 22 8 0 1.850581 2.243986 -0.012784 23 8 0 1.994710 0.000183 -0.378316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510633 0.000000 3 C 2.580310 2.804834 0.000000 4 C 1.560178 2.580330 1.510633 0.000000 5 H 1.096050 2.157132 3.352879 2.205788 0.000000 6 H 1.098950 2.104233 3.286805 2.180534 1.739458 7 H 2.205812 3.352529 2.157130 1.096055 2.348593 8 H 2.180530 3.287264 2.104264 1.098947 2.892050 9 C 2.972756 2.583870 3.235112 3.308041 2.838594 10 H 2.787727 2.651074 3.828740 3.466117 2.288802 11 C 3.308682 3.235318 2.583740 2.972584 3.351792 12 H 3.467161 3.829211 2.650737 2.787697 3.411267 13 H 3.562086 3.882988 1.087768 2.227037 4.233770 14 H 2.227055 1.087766 3.882973 3.562065 2.507618 15 C 2.923944 2.425541 1.357499 2.510457 3.821066 16 H 4.009980 3.386908 2.121771 3.493408 4.890878 17 C 2.510400 1.357493 2.425560 2.924051 3.349137 18 H 3.493371 2.121782 3.386905 4.010084 4.252527 19 C 4.402259 3.950843 3.038547 3.978812 4.652223 20 C 3.978662 3.038236 3.951039 4.401864 4.037063 21 O 5.326889 4.972969 3.485079 4.623139 5.647040 22 O 4.622773 3.484727 4.973229 5.326426 4.619576 23 O 4.655979 3.775545 3.775984 4.655959 4.910911 6 7 8 9 10 6 H 0.000000 7 H 2.892465 0.000000 8 H 2.273480 1.739436 0.000000 9 C 4.033809 3.350288 4.397791 0.000000 10 H 3.759035 3.409187 4.506869 1.079954 0.000000 11 C 4.398334 2.837844 4.033528 1.351440 2.201005 12 H 4.507867 2.288369 3.758617 2.201010 2.721642 13 H 4.236483 2.507786 2.585914 3.910824 4.583821 14 H 2.586175 4.233293 4.236947 2.932743 2.744669 15 C 3.544436 3.349021 3.048210 3.297530 4.006765 16 H 4.598322 4.252425 3.937067 3.985875 4.834701 17 C 3.047795 3.820817 3.545099 2.987805 3.483461 18 H 3.936712 4.890559 4.599077 3.539610 4.075902 19 C 5.440996 4.036862 4.943154 2.293044 3.347987 20 C 4.942976 4.651045 5.440864 1.478136 2.240546 21 O 6.327329 4.619860 5.462014 3.463973 4.493151 22 O 5.461678 5.645700 6.327216 2.436034 2.823922 23 O 5.639684 4.910341 5.639902 2.317224 3.334335 11 12 13 14 15 11 C 0.000000 12 H 1.079952 0.000000 13 H 2.932608 2.744085 0.000000 14 H 3.910995 4.584341 4.953698 0.000000 15 C 2.987663 3.483134 2.120790 3.410835 0.000000 16 H 3.539427 4.075366 2.444196 4.275844 1.086629 17 C 3.297429 4.006730 3.410840 2.120799 1.440549 18 H 3.985606 4.834484 4.275812 2.444240 2.181767 19 C 1.478140 2.240538 3.160859 4.609980 3.011012 20 C 2.293035 3.347972 4.610368 3.160259 3.513360 21 O 2.436032 2.823903 3.231197 5.715425 3.546083 22 O 3.463963 4.493130 5.715886 3.230433 4.363859 23 O 2.317219 3.334318 4.169554 4.168780 3.272210 16 17 18 19 20 16 H 0.000000 17 C 2.181768 0.000000 18 H 2.484710 1.086629 0.000000 19 C 3.091477 3.512910 3.899269 0.000000 20 C 3.900100 3.011064 3.091524 2.273972 0.000000 21 O 3.329259 4.363201 4.714933 1.201031 3.412821 22 O 4.716103 3.546360 3.329736 3.412810 1.201030 23 O 3.292277 3.271859 3.291576 1.398884 1.398896 21 22 23 21 O 0.000000 22 O 4.487669 0.000000 23 O 2.277943 2.277946 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1971133 0.8186394 0.6325367 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 805.1810991776 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.37D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000193 0.000000 0.000022 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.692444701 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.03D-01 1.29D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.15D-02 2.58D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.19D-04 1.99D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.50D-07 9.18D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 9.72D-10 5.00D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.12D-12 1.19D-07. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.09D-15 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001556826 0.000050705 -0.000884171 2 6 -0.006294427 0.001566913 -0.004652469 3 6 -0.006297332 -0.001568450 -0.004652585 4 6 -0.001558489 -0.000050104 -0.000887586 5 1 0.000263423 -0.000030485 -0.000143726 6 1 -0.000227810 -0.000013565 0.000408791 7 1 0.000263049 0.000030152 -0.000144373 8 1 -0.000227726 0.000014355 0.000408197 9 6 0.006293588 -0.000376267 0.005934880 10 1 0.000274304 -0.000001918 0.000193602 11 6 0.006293973 0.000376539 0.005934480 12 1 0.000274133 0.000001864 0.000193279 13 1 -0.000752930 -0.000162330 -0.000517852 14 1 -0.000752641 0.000162195 -0.000517961 15 6 0.000078952 -0.000591027 0.000034970 16 1 0.000142475 -0.000019729 0.000092042 17 6 0.000079106 0.000590395 0.000035191 18 1 0.000142479 0.000019731 0.000092131 19 6 0.001847973 0.000163594 0.000952641 20 6 0.001847447 -0.000163252 0.000952114 21 8 -0.000333374 -0.000124008 -0.001071008 22 8 -0.000334214 0.000124329 -0.001072065 23 8 0.000534865 0.000000364 -0.000688524 ------------------------------------------------------------------- Cartesian Forces: Max 0.006297332 RMS 0.002082371 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 = 0.000000672 at pt 45 Maximum DWI gradient std dev = 0.005035436 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27511 NET REACTION COORDINATE UP TO THIS POINT = 2.20085 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.497460 0.780314 0.580460 2 6 0 -1.525398 1.405754 -0.391991 3 6 0 -1.525630 -1.406012 -0.391229 4 6 0 -2.497292 -0.779903 0.581192 5 1 0 -2.339288 1.174278 1.591121 6 1 0 -3.496938 1.136887 0.294498 7 1 0 -2.338459 -1.172913 1.592126 8 1 0 -3.496862 -1.136955 0.296164 9 6 0 0.431519 0.674564 1.192164 10 1 0 -0.071806 1.361437 1.856360 11 6 0 0.431690 -0.674635 1.192137 12 1 0 -0.071425 -1.361671 1.856322 13 1 0 -1.379464 -2.481664 -0.320461 14 1 0 -1.378982 2.481401 -0.321700 15 6 0 -1.013867 -0.722088 -1.443826 16 1 0 -0.440388 -1.243705 -2.205264 17 6 0 -1.013661 0.721193 -1.444180 18 1 0 -0.439947 1.242272 -2.205809 19 6 0 1.457842 -1.136495 0.233095 20 6 0 1.457610 1.136710 0.233199 21 8 0 1.850452 -2.243946 -0.014992 22 8 0 1.850061 2.244250 -0.014742 23 8 0 1.995689 0.000184 -0.379436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510543 0.000000 3 C 2.582374 2.811766 0.000000 4 C 1.560217 2.582394 1.510543 0.000000 5 H 1.096203 2.156092 3.354049 2.205390 0.000000 6 H 1.099033 2.104881 3.289774 2.180727 1.738615 7 H 2.205413 3.353701 2.156089 1.096208 2.347191 8 H 2.180722 3.290227 2.104912 1.099030 2.891140 9 C 2.994042 2.621777 3.265939 3.326665 2.843634 10 H 2.801683 2.677682 3.850199 3.477697 2.290602 11 C 3.327304 3.266141 2.621652 2.993872 3.354994 12 H 3.478732 3.850661 2.677342 2.801650 3.412415 13 H 3.563997 3.890813 1.087842 2.226770 4.235719 14 H 2.226788 1.087840 3.890799 3.563977 2.507916 15 C 2.925063 2.428113 1.355587 2.510894 3.816261 16 H 4.011042 3.388928 2.120099 3.494324 4.885181 17 C 2.510841 1.355580 2.428131 2.925164 3.342996 18 H 3.494290 2.120110 3.388926 4.011139 4.246033 19 C 4.408995 3.969065 3.059988 3.986404 4.647806 20 C 3.986250 3.059671 3.969265 4.408601 4.032592 21 O 5.329640 4.985861 3.498803 4.626201 5.640725 22 O 4.625831 3.498445 4.986125 5.329176 4.612405 23 O 4.660300 3.791284 3.791729 4.660281 4.904448 6 7 8 9 10 6 H 0.000000 7 H 2.891554 0.000000 8 H 2.273843 1.738594 0.000000 9 C 4.056146 3.353494 4.417759 0.000000 10 H 3.771122 3.410348 4.517432 1.079948 0.000000 11 C 4.418312 2.842886 4.055863 1.349199 2.200066 12 H 4.518432 2.290170 3.770705 2.200071 2.723109 13 H 4.237426 2.508084 2.582990 3.940744 4.606294 14 H 2.583245 4.235249 4.237885 2.972265 2.776144 15 C 3.555728 3.342872 3.060219 3.314849 4.014945 16 H 4.610697 4.245922 3.951021 3.997811 4.839360 17 C 3.059815 3.816003 3.556374 3.006830 3.491499 18 H 3.950675 4.884852 4.611433 3.553585 4.080557 19 C 5.451777 4.032393 4.955105 2.291961 3.348802 20 C 4.954927 4.646632 5.451634 1.478531 2.241487 21 O 6.334067 4.612691 5.469554 3.462412 4.493977 22 O 5.469211 5.639391 6.333940 2.435734 2.823819 23 O 5.649356 4.903881 5.649569 2.317615 3.335615 11 12 13 14 15 11 C 0.000000 12 H 1.079946 0.000000 13 H 2.972134 2.775560 0.000000 14 H 3.940914 4.606809 4.963065 0.000000 15 C 3.006690 3.491166 2.119367 3.413915 0.000000 16 H 3.553406 4.080016 2.442722 4.278456 1.086623 17 C 3.314746 4.014903 3.413920 2.119375 1.443281 18 H 3.997539 4.839136 4.278426 2.442763 2.183738 19 C 1.478534 2.241479 3.188450 4.630824 3.015484 20 C 2.291953 3.348789 4.631216 3.187846 3.517918 21 O 2.435731 2.823798 3.253027 5.731686 3.544284 22 O 3.462402 4.493958 5.732151 3.252258 4.363889 23 O 2.317609 3.335599 4.189833 4.189054 3.272924 16 17 18 19 20 16 H 0.000000 17 C 2.183739 0.000000 18 H 2.485977 1.086623 0.000000 19 C 3.091984 3.517468 3.899793 0.000000 20 C 3.900625 3.015532 3.092026 2.273205 0.000000 21 O 3.323511 4.363230 4.711616 1.200891 3.412443 22 O 4.712788 3.544559 3.323984 3.412432 1.200890 23 O 3.288674 3.272571 3.287970 1.398753 1.398765 21 22 23 21 O 0.000000 22 O 4.488197 0.000000 23 O 2.278164 2.278167 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1936551 0.8143560 0.6304444 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 803.9993906599 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.43D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000204 0.000000 0.000020 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.693855274 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.03D-01 1.26D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.25D-02 2.62D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.25D-04 1.94D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.58D-07 9.04D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 9.42D-10 4.77D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.09D-12 1.24D-07. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.05D-15 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001668953 0.000040803 -0.000932619 2 6 -0.005989337 0.001363604 -0.004372563 3 6 -0.005992123 -0.001365046 -0.004372779 4 6 -0.001670357 -0.000040114 -0.000935554 5 1 0.000241790 -0.000034220 -0.000150605 6 1 -0.000221628 -0.000006754 0.000382050 7 1 0.000241521 0.000033966 -0.000151200 8 1 -0.000221531 0.000007487 0.000381578 9 6 0.006099910 -0.000300178 0.005673312 10 1 0.000315177 -0.000001020 0.000243106 11 6 0.006100107 0.000300338 0.005672831 12 1 0.000315017 0.000000971 0.000242822 13 1 -0.000752678 -0.000142827 -0.000513425 14 1 -0.000752359 0.000142696 -0.000513506 15 6 0.000013713 -0.000504502 0.000020962 16 1 0.000107561 -0.000021051 0.000071121 17 6 0.000014053 0.000503819 0.000021317 18 1 0.000107593 0.000021040 0.000071216 19 6 0.001864861 0.000132096 0.000981079 20 6 0.001864352 -0.000131802 0.000980667 21 8 -0.000284112 -0.000120807 -0.001117061 22 8 -0.000285190 0.000121158 -0.001118022 23 8 0.000552611 0.000000344 -0.000564728 ------------------------------------------------------------------- Cartesian Forces: Max 0.006100107 RMS 0.001997732 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 = 0.000000481 at pt 45 Maximum DWI gradient std dev = 0.004586829 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 2.47597 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.501589 0.780313 0.578114 2 6 0 -1.539801 1.408869 -0.402450 3 6 0 -1.540039 -1.409130 -0.401687 4 6 0 -2.501424 -0.779900 0.578839 5 1 0 -2.332557 1.173474 1.587497 6 1 0 -3.504542 1.137257 0.304790 7 1 0 -2.331736 -1.172115 1.588485 8 1 0 -3.504463 -1.137304 0.306444 9 6 0 0.446326 0.673627 1.205823 10 1 0 -0.062578 1.361968 1.864271 11 6 0 0.446497 -0.673698 1.205794 12 1 0 -0.062202 -1.362204 1.864225 13 1 0 -1.401170 -2.486093 -0.335208 14 1 0 -1.400678 2.485826 -0.336450 15 6 0 -1.013920 -0.723291 -1.443802 16 1 0 -0.437589 -1.244368 -2.203448 17 6 0 -1.013713 0.722395 -1.444154 18 1 0 -0.437147 1.242935 -2.203990 19 6 0 1.462406 -1.136164 0.235518 20 6 0 1.462173 1.136381 0.235621 21 8 0 1.850003 -2.244211 -0.017098 22 8 0 1.849609 2.244516 -0.016850 23 8 0 1.996745 0.000184 -0.380376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510504 0.000000 3 C 2.584231 2.818000 0.000000 4 C 1.560214 2.584252 1.510504 0.000000 5 H 1.096358 2.154939 3.354815 2.204898 0.000000 6 H 1.099104 2.105747 3.292790 2.181018 1.737872 7 H 2.204921 3.354469 2.154935 1.096363 2.345589 8 H 2.181013 3.293239 2.105777 1.099101 2.890355 9 C 3.015892 2.659290 3.296606 3.345905 2.849161 10 H 2.818030 2.705995 3.872524 3.491117 2.294546 11 C 3.346542 3.296803 2.659170 3.015724 3.358703 12 H 3.492144 3.872978 2.705654 2.817995 3.414785 13 H 3.565738 3.898008 1.087912 2.226462 4.237535 14 H 2.226478 1.087910 3.897995 3.565721 2.508434 15 C 2.926111 2.430447 1.353949 2.511363 3.811206 16 H 4.012046 3.390889 2.118699 3.495177 4.879357 17 C 2.511314 1.353943 2.430464 2.926205 3.336725 18 H 3.495145 2.118709 3.390887 4.012136 4.239431 19 C 4.416278 3.987160 3.081431 3.994589 4.643708 20 C 3.994433 3.081109 3.987364 4.415884 4.028514 21 O 5.332764 4.998425 3.512500 4.629715 5.634634 22 O 4.629341 3.512135 4.998694 5.332300 4.605603 23 O 4.665009 3.806840 3.807291 4.664991 4.898162 6 7 8 9 10 6 H 0.000000 7 H 2.890769 0.000000 8 H 2.274561 1.737852 0.000000 9 C 4.078747 3.357204 4.438140 0.000000 10 H 3.785445 3.412728 4.529873 1.079977 0.000000 11 C 4.438702 2.848412 4.078461 1.347324 2.199246 12 H 4.530877 2.294112 3.785025 2.199250 2.724172 13 H 4.238211 2.508602 2.579688 3.971378 4.630022 14 H 2.579937 4.237072 4.238667 3.012324 2.810114 15 C 3.566848 3.336591 3.072062 3.332298 4.024512 16 H 4.622725 4.239312 3.964433 4.010378 4.845612 17 C 3.071668 3.810938 3.567479 3.025966 3.501341 18 H 3.964096 4.879016 4.623445 3.568117 4.087201 19 C 5.462949 4.028315 4.967375 2.291125 3.349489 20 C 4.967197 4.642536 5.462795 1.478978 2.242377 21 O 6.341064 4.605890 5.477246 3.461158 4.494668 22 O 5.476898 5.633304 6.340923 2.435534 2.823821 23 O 5.659200 4.897595 5.659407 2.318048 3.336720 11 12 13 14 15 11 C 0.000000 12 H 1.079976 0.000000 13 H 3.012198 2.809531 0.000000 14 H 3.971544 4.630532 4.971919 0.000000 15 C 3.025828 3.501002 2.118115 3.416759 0.000000 16 H 3.567941 4.086657 2.441452 4.281071 1.086619 17 C 3.332194 4.024463 3.416764 2.118122 1.445686 18 H 4.010104 4.845380 4.281043 2.441491 2.185543 19 C 1.478980 2.242368 3.216847 4.652227 3.020393 20 C 2.291117 3.349477 4.652622 3.216238 3.522766 21 O 2.435530 2.823799 3.275641 5.748231 3.542702 22 O 3.461149 4.494652 5.748702 3.274865 4.363928 23 O 2.318042 3.336705 4.210634 4.209849 3.273896 16 17 18 19 20 16 H 0.000000 17 C 2.185544 0.000000 18 H 2.487302 1.086619 0.000000 19 C 3.093581 3.522316 3.901232 0.000000 20 C 3.902066 3.020438 3.093618 2.272545 0.000000 21 O 3.318568 4.363268 4.708899 1.200755 3.412137 22 O 4.710074 3.542974 3.319036 3.412127 1.200754 23 O 3.286105 3.273541 3.285396 1.398617 1.398628 21 22 23 21 O 0.000000 22 O 4.488726 0.000000 23 O 2.278336 2.278338 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1902623 0.8099540 0.6282917 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 802.8027429973 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.50D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000213 0.000000 0.000017 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.695204681 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.03D-01 1.22D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.37D-02 2.66D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.33D-04 1.89D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.65D-07 8.84D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 9.11D-10 4.55D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.05D-12 1.27D-07. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.02D-15 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 396 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001749482 0.000033389 -0.000965864 2 6 -0.005625936 0.001159456 -0.004057378 3 6 -0.005628554 -0.001160780 -0.004057626 4 6 -0.001750626 -0.000032644 -0.000968321 5 1 0.000214931 -0.000036263 -0.000154654 6 1 -0.000212757 -0.000001208 0.000348355 7 1 0.000214752 0.000036081 -0.000155191 8 1 -0.000212649 0.000001874 0.000347996 9 6 0.005849213 -0.000235176 0.005357289 10 1 0.000345296 -0.000000864 0.000279080 11 6 0.005849257 0.000235246 0.005356754 12 1 0.000345148 0.000000819 0.000278830 13 1 -0.000734148 -0.000120698 -0.000497252 14 1 -0.000733818 0.000120575 -0.000497312 15 6 -0.000063452 -0.000425465 0.000009928 16 1 0.000076588 -0.000020848 0.000053529 17 6 -0.000062968 0.000424742 0.000010362 18 1 0.000076644 0.000020825 0.000053629 19 6 0.001849423 0.000102761 0.000984971 20 6 0.001848937 -0.000102513 0.000984662 21 8 -0.000231700 -0.000111416 -0.001135490 22 8 -0.000232980 0.000111784 -0.001136354 23 8 0.000568881 0.000000321 -0.000439943 ------------------------------------------------------------------- Cartesian Forces: Max 0.005849257 RMS 0.001894962 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000324 at pt 33 Maximum DWI gradient std dev = 0.004339300 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 = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 2.75109 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.506128 0.780296 0.575558 2 6 0 -1.554027 1.411639 -0.412631 3 6 0 -1.554273 -1.411904 -0.411869 4 6 0 -2.505966 -0.779881 0.576277 5 1 0 -2.326310 1.172597 1.583580 6 1 0 -3.512243 1.137775 0.314594 7 1 0 -2.325492 -1.171243 1.584552 8 1 0 -3.512160 -1.137804 0.316241 9 6 0 0.461251 0.672841 1.219398 10 1 0 -0.051920 1.362333 1.873407 11 6 0 0.461422 -0.672912 1.219368 12 1 0 -0.051550 -1.362572 1.873354 13 1 0 -1.423309 -2.490205 -0.350150 14 1 0 -1.422807 2.489935 -0.351395 15 6 0 -1.014178 -0.724349 -1.443819 16 1 0 -0.435558 -1.245035 -2.201988 17 6 0 -1.013970 0.723451 -1.444171 18 1 0 -0.435113 1.243601 -2.202527 19 6 0 1.467159 -1.135883 0.238059 20 6 0 1.466925 1.136100 0.238162 21 8 0 1.849630 -2.244469 -0.019334 22 8 0 1.849234 2.244774 -0.019088 23 8 0 1.997892 0.000185 -0.381133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510499 0.000000 3 C 2.585882 2.823543 0.000000 4 C 1.560178 2.585902 1.510498 0.000000 5 H 1.096514 2.153699 3.355221 2.204339 0.000000 6 H 1.099164 2.106767 3.295795 2.181394 1.737232 7 H 2.204360 3.354874 2.153694 1.096518 2.343840 8 H 2.181388 3.296240 2.106798 1.099161 2.889696 9 C 3.038325 2.696422 3.327090 3.365766 2.855325 10 H 2.836602 2.735822 3.895631 3.506275 2.300618 11 C 3.366402 3.327283 2.696307 3.038157 3.363035 12 H 3.507295 3.896077 2.735481 2.836564 3.418419 13 H 3.567298 3.904534 1.087977 2.226122 4.239204 14 H 2.226138 1.087975 3.904522 3.567283 2.509148 15 C 2.927073 2.432536 1.352537 2.511833 3.805948 16 H 4.012978 3.392741 2.117521 3.495957 4.873440 17 C 2.511787 1.352531 2.432553 2.927161 3.330352 18 H 3.495928 2.117531 3.392740 4.013062 4.232762 19 C 4.424100 4.005101 3.102845 4.003355 4.640034 20 C 4.003196 3.102516 4.005309 4.423705 4.024936 21 O 5.336266 5.010658 3.526160 4.633680 5.628868 22 O 4.633301 3.525788 5.010931 5.335800 4.599269 23 O 4.670121 3.822215 3.822672 4.670104 4.892174 6 7 8 9 10 6 H 0.000000 7 H 2.890110 0.000000 8 H 2.275580 1.737214 0.000000 9 C 4.101645 3.361535 4.458937 0.000000 10 H 3.801862 3.416368 4.544085 1.080034 0.000000 11 C 4.459509 2.854573 4.101356 1.345752 2.198524 12 H 4.545093 2.300180 3.801440 2.198529 2.724905 13 H 4.238841 2.509317 2.576114 4.002488 4.654779 14 H 2.576358 4.238744 4.239295 3.052687 2.846148 15 C 3.577689 3.330209 3.083613 3.349889 4.035365 16 H 4.634325 4.232634 3.977243 4.023481 4.853287 17 C 3.083227 3.805669 3.578306 3.045232 3.512838 18 H 3.976913 4.873087 4.635030 3.583128 4.095628 19 C 5.474471 4.024736 4.979933 2.290493 3.350082 20 C 4.979755 4.638860 5.474305 1.479464 2.243234 21 O 6.348289 4.599556 5.485081 3.460166 4.495262 22 O 5.484727 5.627537 6.348135 2.435430 2.823938 23 O 5.669193 4.891607 5.669394 2.318497 3.337683 11 12 13 14 15 11 C 0.000000 12 H 1.080032 0.000000 13 H 3.052566 2.845568 0.000000 14 H 4.002651 4.655284 4.980141 0.000000 15 C 3.045096 3.512495 2.117014 3.419356 0.000000 16 H 3.582957 4.095082 2.440370 4.283615 1.086617 17 C 3.349783 4.035309 3.419361 2.117020 1.447800 18 H 4.023203 4.853047 4.283590 2.440406 2.187186 19 C 1.479465 2.243224 3.245764 4.673962 3.025741 20 C 2.290486 3.350072 4.674362 3.245150 3.527918 21 O 2.435426 2.823915 3.298782 5.764867 3.541372 22 O 3.460157 4.495249 5.765342 3.297997 4.364021 23 O 2.318492 3.337668 4.231740 4.230949 3.275182 16 17 18 19 20 16 H 0.000000 17 C 2.187187 0.000000 18 H 2.488636 1.086617 0.000000 19 C 3.096139 3.527466 3.903466 0.000000 20 C 3.904303 3.025782 3.096170 2.271983 0.000000 21 O 3.314352 4.363360 4.706699 1.200624 3.411893 22 O 4.707876 3.541641 3.314814 3.411884 1.200623 23 O 3.284474 3.274825 3.283760 1.398473 1.398483 21 22 23 21 O 0.000000 22 O 4.489243 0.000000 23 O 2.278453 2.278455 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1869514 0.8054396 0.6260793 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 801.5952607329 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.58D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000220 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.696482178 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.04D-01 1.19D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.49D-02 2.79D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.41D-04 1.84D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.72D-07 8.70D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.77D-10 4.33D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.02D-12 1.27D-07. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.01D-15 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001801049 0.000028049 -0.000985738 2 6 -0.005232701 0.000967111 -0.003726813 3 6 -0.005235154 -0.000968305 -0.003727073 4 6 -0.001801934 -0.000027269 -0.000987715 5 1 0.000184928 -0.000036789 -0.000156070 6 1 -0.000202589 0.000002894 0.000310526 7 1 0.000184834 0.000036672 -0.000156547 8 1 -0.000202472 -0.000002303 0.000310277 9 6 0.005563663 -0.000180788 0.005011196 10 1 0.000365195 -0.000001090 0.000302438 11 6 0.005563599 0.000180789 0.005010634 12 1 0.000365059 0.000001048 0.000302217 13 1 -0.000701453 -0.000098012 -0.000472139 14 1 -0.000701129 0.000097905 -0.000472186 15 6 -0.000146654 -0.000355551 0.000000589 16 1 0.000050312 -0.000019499 0.000039592 17 6 -0.000146072 0.000354803 0.000001040 18 1 0.000050388 0.000019463 0.000039691 19 6 0.001809870 0.000076918 0.000968560 20 6 0.001809409 -0.000076716 0.000968341 21 8 -0.000179425 -0.000097671 -0.001128685 22 8 -0.000180866 0.000098044 -0.001129453 23 8 0.000584242 0.000000297 -0.000322682 ------------------------------------------------------------------- Cartesian Forces: Max 0.005563663 RMS 0.001782303 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 = 0.000000203 at pt 33 Maximum DWI gradient std dev = 0.004231388 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 3.02621 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.511078 0.780269 0.572790 2 6 0 -1.568071 1.414078 -0.422533 3 6 0 -1.568323 -1.414346 -0.421772 4 6 0 -2.510918 -0.779852 0.573504 5 1 0 -2.320652 1.171672 1.579382 6 1 0 -3.520041 1.138411 0.323805 7 1 0 -2.319836 -1.170320 1.580340 8 1 0 -3.519953 -1.138422 0.325447 9 6 0 0.476311 0.672181 1.232882 10 1 0 -0.039962 1.362566 1.883627 11 6 0 0.476482 -0.672252 1.232851 12 1 0 -0.039596 -1.362806 1.883568 13 1 0 -1.445649 -2.493961 -0.365135 14 1 0 -1.445136 2.493687 -0.366381 15 6 0 -1.014678 -0.725279 -1.443876 16 1 0 -0.434209 -1.245684 -2.200822 17 6 0 -1.014468 0.724379 -1.444226 18 1 0 -0.433761 1.244249 -2.201357 19 6 0 1.472088 -1.135645 0.240698 20 6 0 1.471853 1.135862 0.240800 21 8 0 1.849340 -2.244714 -0.021679 22 8 0 1.848940 2.245020 -0.021435 23 8 0 1.999147 0.000186 -0.381709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510512 0.000000 3 C 2.587330 2.828425 0.000000 4 C 1.560121 2.587350 1.510511 0.000000 5 H 1.096670 2.152395 3.355310 2.203733 0.000000 6 H 1.099212 2.107890 3.298736 2.181837 1.736697 7 H 2.203753 3.354961 2.152388 1.096674 2.341992 8 H 2.181830 3.299178 2.107921 1.099208 2.889154 9 C 3.061356 2.733186 3.357380 3.386253 2.862264 10 H 2.857232 2.766974 3.919438 3.523066 2.308799 11 C 3.386888 3.357568 2.733076 3.061188 3.368099 12 H 3.524079 3.919876 2.766632 2.857190 3.423350 13 H 3.568673 3.910378 1.088037 2.225761 4.240713 14 H 2.225775 1.088036 3.910367 3.568660 2.510029 15 C 2.927939 2.434386 1.351308 2.512277 3.800537 16 H 4.013826 3.394450 2.116526 3.496657 4.867465 17 C 2.512234 1.351302 2.434402 2.928021 3.323912 18 H 3.496630 2.116534 3.394449 4.013904 4.226064 19 C 4.432451 4.022876 3.124202 4.012690 4.636881 20 C 4.012531 3.123868 4.023087 4.432055 4.021961 21 O 5.340146 5.022563 3.539774 4.638093 5.623515 22 O 4.637711 3.539394 5.022840 5.339678 4.593494 23 O 4.675653 3.837421 3.837883 4.675636 4.886606 6 7 8 9 10 6 H 0.000000 7 H 2.889570 0.000000 8 H 2.276834 1.736680 0.000000 9 C 4.124879 3.366597 4.480162 0.000000 10 H 3.820241 3.421304 4.559957 1.080110 0.000000 11 C 4.480743 2.861505 4.124584 1.344432 2.197887 12 H 4.560970 2.308353 3.819814 2.197891 2.725372 13 H 4.239325 2.510199 2.572378 4.033862 4.680351 14 H 2.572617 4.240256 4.239777 3.093135 2.883831 15 C 3.588158 3.323760 3.094769 3.367637 4.047400 16 H 4.645429 4.225926 3.989406 4.037025 4.862213 17 C 3.094390 3.800246 3.588764 3.064646 3.525840 18 H 3.989082 4.867099 4.646121 3.598541 4.105627 19 C 5.486309 4.021757 4.992762 2.290029 3.350607 20 C 4.992585 4.635703 5.486134 1.479977 2.244071 21 O 6.355718 4.593780 5.493058 3.459394 4.495789 22 O 5.492698 5.622181 6.355551 2.435415 2.824170 23 O 5.679326 4.886035 5.679522 2.318946 3.338531 11 12 13 14 15 11 C 0.000000 12 H 1.080108 0.000000 13 H 3.093019 2.883255 0.000000 14 H 4.034021 4.680850 4.987649 0.000000 15 C 3.064512 3.525494 2.116047 3.421700 0.000000 16 H 3.598373 4.105079 2.439458 4.286029 1.086616 17 C 3.367529 4.047336 3.421705 2.116053 1.449658 18 H 4.036744 4.861966 4.286006 2.439491 2.188672 19 C 1.479977 2.244061 3.274942 4.695827 3.031534 20 C 2.290023 3.350598 4.696232 3.274321 3.533386 21 O 2.435410 2.824147 3.322204 5.781422 3.540329 22 O 3.459386 4.495777 5.781902 3.321410 4.364210 23 O 2.318941 3.338517 4.252959 4.252161 3.276834 16 17 18 19 20 16 H 0.000000 17 C 2.188672 0.000000 18 H 2.489933 1.086616 0.000000 19 C 3.099531 3.532934 3.906378 0.000000 20 C 3.907218 3.031571 3.099556 2.271507 0.000000 21 O 3.310788 4.363548 4.704934 1.200498 3.411698 22 O 4.706114 3.540592 3.311243 3.411689 1.200497 23 O 3.283684 3.276473 3.282964 1.398318 1.398327 21 22 23 21 O 0.000000 22 O 4.489734 0.000000 23 O 2.278516 2.278517 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1837340 0.8008184 0.6238068 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 800.3800201221 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.65D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000225 0.000000 0.000012 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.697681716 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.04D-01 1.16D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.61D-02 2.98D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.50D-04 1.79D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.78D-07 9.00D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.43D-10 4.13D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.83D-13 1.27D-07. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.80D-16 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 394 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001826703 0.000024483 -0.000993748 2 6 -0.004827603 0.000794514 -0.003393346 3 6 -0.004829946 -0.000795578 -0.003393637 4 6 -0.001827336 -0.000023685 -0.000995251 5 1 0.000153769 -0.000036217 -0.000155118 6 1 -0.000192039 0.000005642 0.000271074 7 1 0.000153762 0.000036159 -0.000155538 8 1 -0.000191914 -0.000005127 0.000270938 9 6 0.005256770 -0.000137391 0.004650570 10 1 0.000376343 -0.000001524 0.000314922 11 6 0.005256645 0.000137334 0.004649996 12 1 0.000376222 0.000001482 0.000314726 13 1 -0.000658546 -0.000076387 -0.000440808 14 1 -0.000658240 0.000076294 -0.000440846 15 6 -0.000231057 -0.000295574 -0.000008686 16 1 0.000028886 -0.000017475 0.000029003 17 6 -0.000230412 0.000294821 -0.000008258 18 1 0.000028975 0.000017429 0.000029097 19 6 0.001752309 0.000055393 0.000937347 20 6 0.001751874 -0.000055227 0.000937206 21 8 -0.000129339 -0.000081792 -0.001099991 22 8 -0.000130896 0.000082152 -0.001100663 23 8 0.000598478 0.000000272 -0.000218991 ------------------------------------------------------------------- Cartesian Forces: Max 0.005256770 RMS 0.001664937 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 = 0.000000131 at pt 28 Maximum DWI gradient std dev = 0.004207078 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 3.30133 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.516437 0.780236 0.569808 2 6 0 -1.581922 1.416210 -0.432152 3 6 0 -1.582181 -1.416481 -0.431392 4 6 0 -2.516278 -0.779816 0.570519 5 1 0 -2.315672 1.170715 1.574918 6 1 0 -3.527943 1.139136 0.332337 7 1 0 -2.314855 -1.169363 1.575863 8 1 0 -3.527851 -1.139130 0.333978 9 6 0 0.491518 0.671625 1.246267 10 1 0 -0.026808 1.362691 1.894804 11 6 0 0.491688 -0.671696 1.246234 12 1 0 -0.026447 -1.362934 1.894739 13 1 0 -1.467977 -2.497342 -0.380024 14 1 0 -1.467454 2.497065 -0.381271 15 6 0 -1.015458 -0.726097 -1.443974 16 1 0 -0.433463 -1.246299 -2.199888 17 6 0 -1.015246 0.725195 -1.444323 18 1 0 -0.433011 1.244862 -2.200421 19 6 0 1.477186 -1.135442 0.243417 20 6 0 1.476949 1.135660 0.243519 21 8 0 1.849136 -2.244942 -0.024109 22 8 0 1.848733 2.245249 -0.023866 23 8 0 2.000523 0.000186 -0.382115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510532 0.000000 3 C 2.588591 2.832691 0.000000 4 C 1.560053 2.588610 1.510531 0.000000 5 H 1.096826 2.151044 3.355127 2.203097 0.000000 6 H 1.099248 2.109079 3.301583 2.182332 1.736262 7 H 2.203116 3.354774 2.151035 1.096830 2.340079 8 H 2.182324 3.302023 2.109110 1.099244 2.888719 9 C 3.084994 2.769594 3.387470 3.407368 2.870090 10 H 2.879778 2.799280 3.943878 3.541402 2.319069 11 C 3.408002 3.387653 2.769489 3.084825 3.373986 12 H 3.542410 3.944308 2.798939 2.879730 3.429608 13 H 3.569869 3.915558 1.088091 2.225390 4.242055 14 H 2.225403 1.088089 3.915548 3.569858 2.511046 15 C 2.928702 2.436010 1.350232 2.512674 3.795018 16 H 4.014579 3.395999 2.115678 3.497268 4.861464 17 C 2.512634 1.350227 2.436026 2.928778 3.317441 18 H 3.497243 2.115686 3.395998 4.014652 4.219371 19 C 4.441326 4.040478 3.145485 4.022589 4.634331 20 C 4.022428 3.145144 4.040694 4.440928 4.019680 21 O 5.344405 5.034152 3.553331 4.642953 5.618650 22 O 4.642566 3.552942 5.034433 5.343934 4.588354 23 O 4.681619 3.852472 3.852939 4.681603 4.881562 6 7 8 9 10 6 H 0.000000 7 H 2.889136 0.000000 8 H 2.278266 1.736247 0.000000 9 C 4.148482 3.372477 4.501826 0.000000 10 H 3.840472 3.427562 4.577400 1.080201 0.000000 11 C 4.502417 2.869322 4.148181 1.343321 2.197320 12 H 4.578420 2.318612 3.840039 2.197324 2.725625 13 H 4.239680 2.511219 2.568583 4.065316 4.706556 14 H 2.568818 4.241599 4.240133 3.133478 2.922804 15 C 3.598188 3.317278 3.105452 3.385557 4.060530 16 H 4.655994 4.219224 4.000900 4.050927 4.872238 17 C 3.105079 3.794714 3.598784 3.084231 3.540223 18 H 4.000581 4.861084 4.656676 3.614279 4.117007 19 C 5.498448 4.019469 5.005857 2.289703 3.351082 20 C 5.005682 4.633147 5.498262 1.480509 2.244899 21 O 6.363333 4.588638 5.501185 3.458806 4.496266 22 O 5.500819 5.617310 6.363154 2.435479 2.824510 23 O 5.689603 4.880984 5.689793 2.319386 3.339289 11 12 13 14 15 11 C 0.000000 12 H 1.080200 0.000000 13 H 3.133367 2.922232 0.000000 14 H 4.065471 4.707049 4.994407 0.000000 15 C 3.084099 3.539874 2.115201 3.423801 0.000000 16 H 3.614115 4.116459 2.438696 4.288272 1.086616 17 C 3.385447 4.060460 3.423806 2.115205 1.451292 18 H 4.050641 4.871984 4.288251 2.438726 2.190008 19 C 1.480509 2.244889 3.304154 4.717652 3.037783 20 C 2.289697 3.351074 4.718062 3.303527 3.539190 21 O 2.435474 2.824486 3.345687 5.797754 3.539605 22 O 3.458799 4.496256 5.798240 3.344883 4.364538 23 O 2.319380 3.339275 4.274125 4.273320 3.278898 16 17 18 19 20 16 H 0.000000 17 C 2.190009 0.000000 18 H 2.491162 1.086616 0.000000 19 C 3.103644 3.538736 3.909865 0.000000 20 C 3.910709 3.037816 3.103661 2.271103 0.000000 21 O 3.307802 4.363874 4.703537 1.200377 3.411542 22 O 4.704721 3.539864 3.308251 3.411533 1.200376 23 O 3.283643 3.278533 3.282917 1.398150 1.398159 21 22 23 21 O 0.000000 22 O 4.490191 0.000000 23 O 2.278527 2.278528 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1806170 0.7960954 0.6214734 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 799.1589407312 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000229 0.000000 0.000010 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.698800147 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.04D-01 1.13D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.74D-02 3.17D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.60D-04 1.74D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.84D-07 9.46D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.10D-10 3.94D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.49D-13 1.26D-07. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.52D-16 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001828660 0.000022132 -0.000990678 2 6 -0.004420578 0.000645198 -0.003064602 3 6 -0.004422872 -0.000646129 -0.003064946 4 6 -0.001829045 -0.000021327 -0.000991715 5 1 0.000122983 -0.000034938 -0.000151984 6 1 -0.000181495 0.000007338 0.000231861 7 1 0.000123069 0.000034937 -0.000152353 8 1 -0.000181359 -0.000006899 0.000231846 9 6 0.004935229 -0.000103506 0.004284404 10 1 0.000380135 -0.000001981 0.000318659 11 6 0.004935084 0.000103386 0.004283826 12 1 0.000380034 0.000001938 0.000318488 13 1 -0.000608553 -0.000056929 -0.000405399 14 1 -0.000608263 0.000056852 -0.000405427 15 6 -0.000312661 -0.000245190 -0.000019380 16 1 0.000011842 -0.000015132 0.000021238 17 6 -0.000311969 0.000244455 -0.000018985 18 1 0.000011941 0.000015080 0.000021326 19 6 0.001681558 0.000037861 0.000895244 20 6 0.001681144 -0.000037728 0.000895171 21 8 -0.000082924 -0.000064928 -0.001052379 22 8 -0.000084554 0.000065263 -0.001052951 23 8 0.000609914 0.000000251 -0.000131265 ------------------------------------------------------------------- Cartesian Forces: Max 0.004935229 RMS 0.001545648 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 = 0.000000088 at pt 27 Maximum DWI gradient std dev = 0.004229774 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 3.57645 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.522203 0.780202 0.566611 2 6 0 -1.595573 1.418065 -0.441485 3 6 0 -1.595840 -1.418339 -0.440726 4 6 0 -2.522045 -0.779779 0.567319 5 1 0 -2.311441 1.169736 1.570208 6 1 0 -3.535963 1.139924 0.340128 7 1 0 -2.310618 -1.168382 1.571141 8 1 0 -3.535866 -1.139904 0.341772 9 6 0 0.506879 0.671155 1.259544 10 1 0 -0.012542 1.362730 1.906832 11 6 0 0.507049 -0.671227 1.259509 12 1 0 -0.012184 -1.362975 1.906761 13 1 0 -1.490106 -2.500348 -0.394697 14 1 0 -1.489571 2.500067 -0.395947 15 6 0 -1.016549 -0.726820 -1.444121 16 1 0 -0.433251 -1.246869 -2.199138 17 6 0 -1.016335 0.725916 -1.444469 18 1 0 -0.432796 1.245430 -2.199668 19 6 0 1.482446 -1.135270 0.246203 20 6 0 1.482208 1.135488 0.246305 21 8 0 1.849022 -2.245149 -0.026597 22 8 0 1.848615 2.245457 -0.026355 23 8 0 2.002031 0.000187 -0.382362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510553 0.000000 3 C 2.589683 2.836403 0.000000 4 C 1.559981 2.589701 1.510552 0.000000 5 H 1.096980 2.149661 3.354709 2.202442 0.000000 6 H 1.099274 2.110307 3.304318 2.182866 1.735926 7 H 2.202459 3.354350 2.149650 1.096984 2.338119 8 H 2.182858 3.304759 2.110339 1.099270 2.888375 9 C 3.109242 2.805651 3.417356 3.429106 2.878892 10 H 2.904123 2.832604 3.968905 3.561215 2.331416 11 C 3.429740 3.417534 2.805551 3.109071 3.380763 12 H 3.562219 3.969328 2.832265 2.904070 3.437219 13 H 3.570903 3.920111 1.088137 2.225024 4.243225 14 H 2.225036 1.088136 3.920102 3.570893 2.512173 15 C 2.929361 2.437433 1.349288 2.513009 3.789439 16 H 4.015234 3.397383 2.114954 3.497788 4.855466 17 C 2.512972 1.349283 2.437448 2.929432 3.310974 18 H 3.497765 2.114961 3.397383 4.015302 4.212719 19 C 4.450720 4.057910 3.166677 4.033043 4.632453 20 C 4.032882 3.166329 4.058130 4.450319 4.018167 21 O 5.349042 5.045444 3.566818 4.648254 5.614328 22 O 4.647863 3.566418 5.045727 5.348567 4.583912 23 O 4.688034 3.867380 3.867854 4.688017 4.877132 6 7 8 9 10 6 H 0.000000 7 H 2.888796 0.000000 8 H 2.279828 1.735913 0.000000 9 C 4.172486 3.379242 4.523940 0.000000 10 H 3.862474 3.435167 4.596347 1.080304 0.000000 11 C 4.524541 2.878111 4.172177 1.342382 2.196812 12 H 4.597375 2.330945 3.862032 2.196816 2.725705 13 H 4.239939 2.512348 2.564826 4.096693 4.733245 14 H 2.565057 4.242767 4.240394 3.173544 2.962759 15 C 3.607732 3.310800 3.115608 3.403670 4.074695 16 H 4.665992 4.212561 4.011719 4.065113 4.883237 17 C 3.115239 3.789121 3.608321 3.104007 3.555890 18 H 4.011402 4.855070 4.666667 3.630279 4.129615 19 C 5.510877 4.017946 5.019225 2.289489 3.351519 20 C 5.019050 4.631257 5.510680 1.481056 2.245722 21 O 6.371128 4.584190 5.509472 3.458372 4.496705 22 O 5.509101 5.612977 6.370936 2.435615 2.824947 23 O 5.700033 4.876543 5.700218 2.319813 3.339976 11 12 13 14 15 11 C 0.000000 12 H 1.080302 0.000000 13 H 3.173438 2.962192 0.000000 14 H 4.096843 4.733733 5.000416 0.000000 15 C 3.103878 3.555538 2.114462 3.425671 0.000000 16 H 3.630120 4.129066 2.438065 4.290320 1.086618 17 C 3.403557 4.074619 3.425676 2.114466 1.452736 18 H 4.064823 4.882975 4.290300 2.438093 2.191207 19 C 1.481055 2.245712 3.333205 4.739295 3.044504 20 C 2.289484 3.351513 4.739709 3.332571 3.545352 21 O 2.435609 2.824924 3.369035 5.813750 3.539236 22 O 3.458365 4.496697 5.814241 3.368220 4.365049 23 O 2.319808 3.339963 4.295095 4.294283 3.281417 16 17 18 19 20 16 H 0.000000 17 C 2.191208 0.000000 18 H 2.492299 1.086618 0.000000 19 C 3.108383 3.544896 3.913843 0.000000 20 C 3.914690 3.044533 3.108393 2.270758 0.000000 21 O 3.305339 4.364384 4.702453 1.200262 3.411412 22 O 4.703641 3.539489 3.305779 3.411404 1.200261 23 O 3.284269 3.281049 3.283536 1.397971 1.397980 21 22 23 21 O 0.000000 22 O 4.490606 0.000000 23 O 2.278489 2.278490 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1776026 0.7912751 0.6190778 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 797.9329954901 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.79D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000230 0.000000 0.000008 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.699836104 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.04D-01 1.11D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.87D-02 3.35D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.70D-04 1.71D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.90D-07 9.92D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.77D-10 3.76D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.16D-13 1.23D-07. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.28D-16 3.51D-09. InvSVY: IOpt=1 It= 1 EMax= 9.16D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001808200 0.000020655 -0.000977077 2 6 -0.004018642 0.000519493 -0.002746791 3 6 -0.004020923 -0.000520284 -0.002747201 4 6 -0.001808322 -0.000019848 -0.000977651 5 1 0.000093593 -0.000033217 -0.000146856 6 1 -0.000170967 0.000008225 0.000194166 7 1 0.000093781 0.000033272 -0.000147180 8 1 -0.000170815 -0.000007861 0.000194279 9 6 0.004604097 -0.000077637 0.003919457 10 1 0.000377644 -0.000002397 0.000315101 11 6 0.004603967 0.000077438 0.003918884 12 1 0.000377567 0.000002350 0.000314955 13 1 -0.000553925 -0.000040293 -0.000367492 14 1 -0.000553642 0.000040230 -0.000367505 15 6 -0.000388163 -0.000203273 -0.000032082 16 1 -0.000001446 -0.000012732 0.000015582 17 6 -0.000387414 0.000202574 -0.000031709 18 1 -0.000001338 0.000012676 0.000015666 19 6 0.001599990 0.000024010 0.000845568 20 6 0.001599589 -0.000023912 0.000845558 21 8 -0.000040678 -0.000048080 -0.000988649 22 8 -0.000042348 0.000048379 -0.000989113 23 8 0.000616597 0.000000232 -0.000059909 ------------------------------------------------------------------- Cartesian Forces: Max 0.004604097 RMS 0.001426344 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 = 0.000000049 at pt 26 Maximum DWI gradient std dev = 0.004263763 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 3.85157 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.528370 0.780169 0.563199 2 6 0 -1.609015 1.419676 -0.450531 3 6 0 -1.609289 -1.419952 -0.449773 4 6 0 -2.528212 -0.779744 0.563905 5 1 0 -2.308015 1.168740 1.565273 6 1 0 -3.544114 1.140755 0.347130 7 1 0 -2.307182 -1.167383 1.566195 8 1 0 -3.544012 -1.140723 0.348781 9 6 0 0.522396 0.670755 1.272706 10 1 0 0.002763 1.362702 1.919611 11 6 0 0.522566 -0.670828 1.272669 12 1 0 0.003117 -1.362948 1.919534 13 1 0 -1.511859 -2.502992 -0.409047 14 1 0 -1.511311 2.502708 -0.410297 15 6 0 -1.017982 -0.727463 -1.444331 16 1 0 -0.433517 -1.247387 -2.198535 17 6 0 -1.017765 0.726556 -1.444677 18 1 0 -0.433057 1.245945 -2.199061 19 6 0 1.487863 -1.135121 0.249045 20 6 0 1.487624 1.135339 0.249147 21 8 0 1.849002 -2.245332 -0.029116 22 8 0 1.848591 2.245641 -0.028875 23 8 0 2.003679 0.000187 -0.382466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510573 0.000000 3 C 2.590629 2.839629 0.000000 4 C 1.559914 2.590647 1.510573 0.000000 5 H 1.097131 2.148263 3.354096 2.201775 0.000000 6 H 1.099292 2.111556 3.306936 2.183430 1.735683 7 H 2.201792 3.353729 2.148249 1.097135 2.336123 8 H 2.183421 3.307379 2.111590 1.099287 2.888106 9 C 3.134095 2.841363 3.447039 3.451457 2.888739 10 H 2.930159 2.866818 3.994478 3.582436 2.345820 11 C 3.452094 3.447210 2.841267 3.133920 3.388483 12 H 3.583438 3.994894 2.866482 2.930100 3.446198 13 H 3.571793 3.924090 1.088175 2.224678 4.244222 14 H 2.224689 1.088174 3.924082 3.571785 2.513381 15 C 2.929915 2.438681 1.348455 2.513273 3.783845 16 H 4.015790 3.398608 2.114329 3.498216 4.849501 17 C 2.513239 1.348450 2.438694 2.929981 3.304553 18 H 3.498195 2.114336 3.398609 4.015853 4.206143 19 C 4.460623 4.075174 3.187762 4.044044 4.631298 20 C 4.043882 3.187407 4.075399 4.460219 4.017484 21 O 5.354054 5.056457 3.580221 4.653991 5.610594 22 O 4.653595 3.579811 5.056744 5.353573 4.580218 23 O 4.694904 3.882156 3.882636 4.694885 4.873388 6 7 8 9 10 6 H 0.000000 7 H 2.888533 0.000000 8 H 2.281479 1.735671 0.000000 9 C 4.196915 3.386945 4.546511 0.000000 10 H 3.886167 3.444136 4.616736 1.080414 0.000000 11 C 4.547124 2.887940 4.196596 1.341582 2.196354 12 H 4.617774 2.345331 3.885714 2.196357 2.725650 13 H 4.240137 2.513558 2.561196 4.127851 4.760285 14 H 2.561424 4.243760 4.240596 3.213179 3.003416 15 C 3.616754 3.304366 3.125198 3.421998 4.089843 16 H 4.675408 4.205974 4.021862 4.079529 4.895103 17 C 3.124831 3.783510 3.617339 3.124001 3.572757 18 H 4.021545 4.849088 4.676080 3.646492 4.143312 19 C 5.523588 4.017249 5.032866 2.289366 3.351929 20 C 5.032694 4.630086 5.523381 1.481613 2.246543 21 O 6.379095 4.580487 5.517932 3.458062 4.497116 22 O 5.517555 5.609227 6.378891 2.435811 2.825467 23 O 5.710622 4.872784 5.710803 2.320227 3.340609 11 12 13 14 15 11 C 0.000000 12 H 1.080413 0.000000 13 H 3.213079 3.002856 0.000000 14 H 4.127997 4.760767 5.005700 0.000000 15 C 3.123874 3.572405 2.113819 3.427331 0.000000 16 H 3.646337 4.142765 2.437547 4.292161 1.086621 17 C 3.421881 4.089761 3.427336 2.113823 1.454018 18 H 4.079233 4.894834 4.292143 2.437573 2.192280 19 C 1.481612 2.246533 3.361917 4.760628 3.051716 20 C 2.289361 3.351924 4.761047 3.361276 3.551895 21 O 2.435805 2.825444 3.392068 5.829313 3.539260 22 O 3.458056 4.497109 5.829808 3.391240 4.365788 23 O 2.320222 3.340597 4.315741 4.314921 3.284428 16 17 18 19 20 16 H 0.000000 17 C 2.192281 0.000000 18 H 2.493332 1.086621 0.000000 19 C 3.113673 3.551437 3.918244 0.000000 20 C 3.919096 3.051740 3.113675 2.270460 0.000000 21 O 3.303357 4.365122 4.701646 1.200152 3.411300 22 O 4.702838 3.539507 3.303788 3.411292 1.200152 23 O 3.285494 3.284057 3.284755 1.397783 1.397790 21 22 23 21 O 0.000000 22 O 4.490974 0.000000 23 O 2.278407 2.278408 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1746897 0.7863627 0.6166193 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 796.7027137219 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.86D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000230 0.000000 0.000007 Rot= 1.000000 0.000000 -0.000047 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.700789655 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.04D-01 1.08D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.00D-02 3.53D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.81D-04 1.79D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.96D-07 1.03D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.81D-10 3.62D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.84D-13 1.19D-07. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.06D-16 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 394 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001766894 0.000019692 -0.000953839 2 6 -0.003628221 0.000415533 -0.002444704 3 6 -0.003630508 -0.000416179 -0.002445197 4 6 -0.001766722 -0.000018883 -0.000953940 5 1 0.000066329 -0.000031156 -0.000140074 6 1 -0.000160507 0.000008492 0.000158887 7 1 0.000066627 0.000031270 -0.000140357 8 1 -0.000160331 -0.000008202 0.000159135 9 6 0.004269441 -0.000057551 0.003562215 10 1 0.000369607 -0.000002791 0.000305229 11 6 0.004269363 0.000057266 0.003561679 12 1 0.000369557 0.000002738 0.000305112 13 1 -0.000496985 -0.000026861 -0.000328501 14 1 -0.000496699 0.000026811 -0.000328494 15 6 -0.000454911 -0.000168679 -0.000047323 16 1 -0.000011636 -0.000010403 0.000011376 17 6 -0.000454082 0.000168031 -0.000046946 18 1 -0.000011514 0.000010345 0.000011462 19 6 0.001509756 0.000013238 0.000790826 20 6 0.001509355 -0.000013175 0.000790874 21 8 -0.000002806 -0.000031777 -0.000911510 22 8 -0.000004498 0.000032027 -0.000911853 23 8 0.000616279 0.000000214 -0.000004057 ------------------------------------------------------------------- Cartesian Forces: Max 0.004269441 RMS 0.001308819 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 = 0.000000013 at pt 22 Maximum DWI gradient std dev = 0.004283867 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 4.12670 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.534929 0.780142 0.559572 2 6 0 -1.622237 1.421077 -0.459291 3 6 0 -1.622520 -1.421355 -0.458535 4 6 0 -2.534769 -0.779714 0.560279 5 1 0 -2.305444 1.167735 1.560136 6 1 0 -3.552405 1.141610 0.353301 7 1 0 -2.304593 -1.166371 1.561050 8 1 0 -3.552297 -1.141567 0.354968 9 6 0 0.538073 0.670412 1.285749 10 1 0 0.019023 1.362624 1.933031 11 6 0 0.538242 -0.670486 1.285710 12 1 0 0.019375 -1.362874 1.932949 13 1 0 -1.533078 -2.505295 -0.422973 14 1 0 -1.532517 2.505008 -0.424223 15 6 0 -1.019784 -0.728037 -1.444622 16 1 0 -0.434218 -1.247848 -2.198056 17 6 0 -1.019563 0.727128 -1.444967 18 1 0 -0.433752 1.246403 -2.198579 19 6 0 1.493430 -1.134989 0.251936 20 6 0 1.493189 1.135207 0.252038 21 8 0 1.849083 -2.245490 -0.031633 22 8 0 1.848666 2.245800 -0.031393 23 8 0 2.005468 0.000188 -0.382442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510591 0.000000 3 C 2.591452 2.842432 0.000000 4 C 1.559856 2.591470 1.510590 0.000000 5 H 1.097278 2.146867 3.353328 2.201104 0.000000 6 H 1.099302 2.112807 3.309429 2.184012 1.735525 7 H 2.201119 3.352950 2.146850 1.097282 2.334106 8 H 2.184003 3.309878 2.112843 1.099297 2.887897 9 C 3.159543 2.876734 3.476518 3.474410 2.899690 10 H 2.957760 2.901785 4.020547 3.604985 2.362240 11 C 3.475051 3.476684 2.876646 3.159364 3.397192 12 H 3.605988 4.020956 2.901454 2.957694 3.456552 13 H 3.572562 3.927552 1.088205 2.224365 4.245046 14 H 2.224375 1.088203 3.927545 3.572555 2.514637 15 C 2.930370 2.439778 1.347720 2.513460 3.778286 16 H 4.016248 3.399684 2.113788 3.498553 4.843608 17 C 2.513428 1.347716 2.439792 2.930431 3.298222 18 H 3.498534 2.113795 3.399685 4.016306 4.199685 19 C 4.471022 4.092273 3.208726 4.055574 4.630914 20 C 4.055414 3.208362 4.092502 4.470613 4.017685 21 O 5.359434 5.067215 3.593532 4.660152 5.607489 22 O 4.659753 3.593109 5.067506 5.358947 4.577316 23 O 4.702225 3.896803 3.897291 4.702204 4.870394 6 7 8 9 10 6 H 0.000000 7 H 2.888333 0.000000 8 H 2.283178 1.735515 0.000000 9 C 4.221788 3.395631 4.569545 0.000000 10 H 3.911456 3.454472 4.638489 1.080530 0.000000 11 C 4.570172 2.898867 4.221458 1.340898 2.195940 12 H 4.639541 2.361727 3.910990 2.195943 2.725498 13 H 4.240306 2.514816 2.557771 4.158667 4.787544 14 H 2.557996 4.244577 4.240773 3.252244 3.044497 15 C 3.625228 3.298020 3.134191 3.440567 4.105914 16 H 4.684231 4.199503 4.031333 4.094139 4.907737 17 C 3.133823 3.777933 3.625814 3.144242 3.590736 18 H 4.031013 4.843174 4.684904 3.662888 4.157970 19 C 5.536571 4.017430 5.046783 2.289312 3.352317 20 C 5.046614 4.629679 5.536355 1.482174 2.247359 21 O 6.387229 4.577572 5.526573 3.457851 4.497502 22 O 5.526192 5.606100 6.387013 2.436056 2.826050 23 O 5.721373 4.869769 5.721550 2.320628 3.341200 11 12 13 14 15 11 C 0.000000 12 H 1.080529 0.000000 13 H 3.252152 3.043946 0.000000 14 H 4.158807 4.788021 5.010303 0.000000 15 C 3.144117 3.590384 2.113264 3.428803 0.000000 16 H 3.662739 4.157425 2.437127 4.293795 1.086625 17 C 3.440447 4.105827 3.428808 2.113267 1.455165 18 H 4.093838 4.907461 4.293778 2.437151 2.193239 19 C 1.482173 2.247348 3.390132 4.781540 3.059438 20 C 2.289308 3.352312 4.781965 3.389481 3.558843 21 O 2.436050 2.826027 3.414624 5.844363 3.539717 22 O 3.457845 4.497496 5.844864 3.413782 4.366798 23 O 2.320622 3.341188 4.335942 4.335113 3.287961 16 17 18 19 20 16 H 0.000000 17 C 2.193240 0.000000 18 H 2.494251 1.086625 0.000000 19 C 3.119460 3.558383 3.923020 0.000000 20 C 3.923877 3.059457 3.119453 2.270196 0.000000 21 O 3.301839 4.366131 4.701097 1.200048 3.411194 22 O 4.702294 3.539957 3.302260 3.411187 1.200047 23 O 3.287266 3.287585 3.286518 1.397585 1.397592 21 22 23 21 O 0.000000 22 O 4.491290 0.000000 23 O 2.278288 2.278288 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1718751 0.7813634 0.6140978 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 795.4684810620 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000229 0.000000 0.000007 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.701662221 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.04D-01 1.06D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.13D-02 3.69D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.92D-04 1.88D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.03D-07 1.08D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.91D-10 3.56D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.54D-13 1.14D-07. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.83D-16 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 393 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001707895 0.000018969 -0.000922315 2 6 -0.003254259 0.000329885 -0.002160883 3 6 -0.003256569 -0.000330390 -0.002161490 4 6 -0.001707375 -0.000018163 -0.000921932 5 1 0.000041642 -0.000028746 -0.000131876 6 1 -0.000150123 0.000008259 0.000126658 7 1 0.000042057 0.000028921 -0.000132123 8 1 -0.000149911 -0.000008044 0.000127047 9 6 0.003938016 -0.000041439 0.003218085 10 1 0.000356776 -0.000003169 0.000290020 11 6 0.003938029 0.000041064 0.003217629 12 1 0.000356755 0.000003110 0.000289933 13 1 -0.000440100 -0.000016705 -0.000289767 14 1 -0.000439800 0.000016671 -0.000289734 15 6 -0.000511612 -0.000140117 -0.000065694 16 1 -0.000019367 -0.000008278 0.000008032 17 6 -0.000510676 0.000139535 -0.000065278 18 1 -0.000019225 0.000008221 0.000008127 19 6 0.001413229 0.000005129 0.000733459 20 6 0.001412810 -0.000005108 0.000733547 21 8 0.000030929 -0.000016785 -0.000824186 22 8 0.000029224 0.000016981 -0.000824394 23 8 0.000607447 0.000000197 0.000037135 ------------------------------------------------------------------- Cartesian Forces: Max 0.003938029 RMS 0.001194703 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 = 0.000000018 at pt 70 Maximum DWI gradient std dev = 0.004274928 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 4.40182 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.541869 0.780122 0.555735 2 6 0 -1.635229 1.422293 -0.467763 3 6 0 -1.635522 -1.422573 -0.467010 4 6 0 -2.541706 -0.779690 0.556443 5 1 0 -2.303776 1.166730 1.554824 6 1 0 -3.560847 1.142469 0.358605 7 1 0 -2.302900 -1.165356 1.555731 8 1 0 -3.560731 -1.142419 0.360296 9 6 0 0.553914 0.670116 1.298668 10 1 0 0.036144 1.362517 1.946971 11 6 0 0.554083 -0.670192 1.298628 12 1 0 0.036496 -1.362769 1.946884 13 1 0 -1.553634 -2.507282 -0.436388 14 1 0 -1.553057 2.506993 -0.437636 15 6 0 -1.021980 -0.728554 -1.445021 16 1 0 -0.435332 -1.248253 -2.197696 17 6 0 -1.021756 0.727643 -1.445363 18 1 0 -0.434857 1.246806 -2.198214 19 6 0 1.499139 -1.134869 0.254869 20 6 0 1.498896 1.135087 0.254972 21 8 0 1.849271 -2.245622 -0.034113 22 8 0 1.848849 2.245932 -0.033873 23 8 0 2.007393 0.000188 -0.382311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510605 0.000000 3 C 2.592168 2.844866 0.000000 4 C 1.559812 2.592186 1.510604 0.000000 5 H 1.097422 2.145490 3.352442 2.200437 0.000000 6 H 1.099305 2.114046 3.311791 2.184601 1.735441 7 H 2.200450 3.352050 2.145469 1.097425 2.332086 8 H 2.184591 3.312248 2.114084 1.099299 2.887733 9 C 3.185580 2.911768 3.505795 3.497956 2.911808 10 H 2.986783 2.937346 4.047036 3.628764 2.380617 11 C 3.498603 3.505954 2.911688 3.185395 3.406945 12 H 3.629772 4.047439 2.937024 2.986710 3.468277 13 H 3.573226 3.930548 1.088227 2.224090 4.245704 14 H 2.224100 1.088225 3.930541 3.573220 2.515906 15 C 2.930732 2.440748 1.347071 2.513571 3.772820 16 H 4.016614 3.400623 2.113320 3.498807 4.837834 17 C 2.513542 1.347067 2.440761 2.930790 3.292035 18 H 3.498789 2.113326 3.400625 4.016669 4.193395 19 C 4.481903 4.109201 3.229548 4.067619 4.631349 20 C 4.067461 3.229175 4.109436 4.481486 4.018822 21 O 5.365180 5.077735 3.606743 4.666733 5.605056 22 O 4.666331 3.606306 5.078029 5.364684 4.575252 23 O 4.709990 3.911314 3.911810 4.709965 4.868212 6 7 8 9 10 6 H 0.000000 7 H 2.888182 0.000000 8 H 2.284889 1.735434 0.000000 9 C 4.247127 3.405352 4.593052 0.000000 10 H 3.938232 3.466171 4.661519 1.080648 0.000000 11 C 4.593695 2.910952 4.246783 1.340308 2.195567 12 H 4.662588 2.380073 3.937748 2.195570 2.725286 13 H 4.240472 2.516089 2.554603 4.189038 4.814887 14 H 2.554828 4.245224 4.240950 3.290622 3.085731 15 C 3.633131 3.291818 3.142564 3.459415 4.122841 16 H 4.692449 4.193197 4.040130 4.108931 4.921044 17 C 3.142191 3.772445 3.633722 3.164767 3.609730 18 H 4.039804 4.837376 4.693129 3.679460 4.173462 19 C 5.549818 4.018541 5.060974 2.289309 3.352685 20 C 5.060809 4.630083 5.549591 1.482731 2.248161 21 O 6.395527 4.575489 5.535408 3.457714 4.497864 22 O 5.535023 5.603637 6.395299 2.436333 2.826670 23 O 5.732282 4.867558 5.732453 2.321012 3.341753 11 12 13 14 15 11 C 0.000000 12 H 1.080647 0.000000 13 H 3.290540 3.085192 0.000000 14 H 4.189171 4.815359 5.014276 0.000000 15 C 3.164647 3.609380 2.112787 3.430107 0.000000 16 H 3.679318 4.172923 2.436793 4.295229 1.086630 17 C 3.459291 4.122750 3.430112 2.112790 1.456197 18 H 4.108623 4.920762 4.295215 2.436817 2.194097 19 C 1.482729 2.248150 3.417715 4.801939 3.067696 20 C 2.289306 3.352681 4.802372 3.417053 3.566224 21 O 2.436327 2.826646 3.436576 5.858841 3.540656 22 O 3.457709 4.497860 5.859348 3.435716 4.368131 23 O 2.321007 3.341742 4.355599 4.354760 3.292039 16 17 18 19 20 16 H 0.000000 17 C 2.194097 0.000000 18 H 2.495059 1.086630 0.000000 19 C 3.125718 3.565761 3.928146 0.000000 20 C 3.929011 3.067708 3.125700 2.269956 0.000000 21 O 3.300795 4.367462 4.700812 1.199948 3.411089 22 O 4.702015 3.540887 3.301203 3.411082 1.199948 23 O 3.289549 3.291658 3.288791 1.397382 1.397388 21 22 23 21 O 0.000000 22 O 4.491554 0.000000 23 O 2.278137 2.278137 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1691545 0.7762820 0.6115134 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 794.2305182610 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.00D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000227 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000038 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.702456400 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-01 1.03D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.26D-02 3.83D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.03D-04 1.97D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.10D-07 1.11D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.01D-10 3.47D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.26D-13 1.08D-07. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.55D-16 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 7.49D-16 Solved reduced A of dimension 393 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001635209 0.000018088 -0.000883594 2 6 -0.002900010 0.000258833 -0.001896023 3 6 -0.002902364 -0.000259207 -0.001896772 4 6 -0.001634266 -0.000017297 -0.000882715 5 1 0.000019514 -0.000025969 -0.000122509 6 1 -0.000139986 0.000007695 0.000097692 7 1 0.000020055 0.000026208 -0.000122724 8 1 -0.000139726 -0.000007555 0.000098230 9 6 0.003615736 -0.000027977 0.002890965 10 1 0.000340045 -0.000003543 0.000270729 11 6 0.003615865 0.000027518 0.002890618 12 1 0.000340054 0.000003480 0.000270667 13 1 -0.000385329 -0.000009469 -0.000252458 14 1 -0.000385008 0.000009451 -0.000252394 15 6 -0.000558332 -0.000116488 -0.000087304 16 1 -0.000025350 -0.000006454 0.000005090 17 6 -0.000557253 0.000115988 -0.000086796 18 1 -0.000025179 0.000006399 0.000005204 19 6 0.001313563 -0.000000848 0.000675161 20 6 0.001313108 0.000000825 0.000675266 21 8 0.000061055 -0.000003759 -0.000730362 22 8 0.000059342 0.000003903 -0.000730430 23 8 0.000589676 0.000000179 0.000064459 ------------------------------------------------------------------- Cartesian Forces: Max 0.003615865 RMS 0.001085311 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 = 0.000000042 at pt 68 Maximum DWI gradient std dev = 0.004233006 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 4.67694 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.549185 0.780107 0.551693 2 6 0 -1.647974 1.423343 -0.475937 3 6 0 -1.648278 -1.423624 -0.475188 4 6 0 -2.549016 -0.779671 0.552406 5 1 0 -2.303075 1.165739 1.549369 6 1 0 -3.569449 1.143316 0.362998 7 1 0 -2.302164 -1.164352 1.550271 8 1 0 -3.569323 -1.143263 0.364722 9 6 0 0.569928 0.669860 1.311457 10 1 0 0.054032 1.362394 1.961303 11 6 0 0.570099 -0.669938 1.311415 12 1 0 0.054385 -1.362651 1.961213 13 1 0 -1.573427 -2.508979 -0.449215 14 1 0 -1.572832 2.508688 -0.450460 15 6 0 -1.024602 -0.729023 -1.445559 16 1 0 -0.436860 -1.248608 -2.197469 17 6 0 -1.024373 0.728110 -1.445898 18 1 0 -0.436375 1.247158 -2.197980 19 6 0 1.504985 -1.134757 0.257838 20 6 0 1.504740 1.134975 0.257940 21 8 0 1.849577 -2.245728 -0.036518 22 8 0 1.849150 2.246039 -0.036278 23 8 0 2.009443 0.000189 -0.382096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510614 0.000000 3 C 2.592788 2.846967 0.000000 4 C 1.559779 2.592805 1.510614 0.000000 5 H 1.097561 2.144150 3.351476 2.199783 0.000000 6 H 1.099302 2.115252 3.314006 2.185186 1.735420 7 H 2.199795 3.351066 2.144125 1.097565 2.330091 8 H 2.185176 3.314477 2.115294 1.099296 2.887606 9 C 3.212205 2.946456 3.534857 3.522089 2.925174 10 H 3.017084 2.973327 4.073849 3.653668 2.400898 11 C 3.522746 3.535010 2.946386 3.212010 3.417815 12 H 3.654686 4.074246 2.973016 3.017001 3.481377 13 H 3.573795 3.933119 1.088243 2.223854 4.246208 14 H 2.223862 1.088242 3.933114 3.573791 2.517157 15 C 2.931014 2.441605 1.346500 2.513616 3.767520 16 H 4.016901 3.401439 2.112917 3.498988 4.832248 17 C 2.513588 1.346496 2.441618 2.931068 3.286065 18 H 3.498971 2.112923 3.401440 4.016953 4.187340 19 C 4.493256 4.125948 3.250206 4.080169 4.632673 20 C 4.080015 3.249821 4.126188 4.492829 4.020968 21 O 5.371292 5.088028 3.619845 4.673732 5.603362 22 O 4.673329 3.619392 5.088327 5.370785 4.574089 23 O 4.718190 3.925668 3.926173 4.718159 4.866916 6 7 8 9 10 6 H 0.000000 7 H 2.888072 0.000000 8 H 2.286580 1.735414 0.000000 9 C 4.272959 3.416179 4.617047 0.000000 10 H 3.966382 3.479231 4.685733 1.080764 0.000000 11 C 4.617709 2.924276 4.272596 1.339799 2.195235 12 H 4.686825 2.400316 3.965876 2.195238 2.725045 13 H 4.240643 2.517345 2.551720 4.218882 4.842185 14 H 2.551946 4.245711 4.241137 3.328222 3.126863 15 C 3.640436 3.285829 3.150288 3.478583 4.140554 16 H 4.700042 4.187124 4.048240 4.123919 4.934946 17 C 3.149907 3.767120 3.641038 3.185624 3.629641 18 H 4.047905 4.831762 4.700736 3.696223 4.189679 19 C 5.563322 4.020652 5.075441 2.289343 3.353032 20 C 5.075283 4.631365 5.563083 1.483274 2.248937 21 O 6.403989 4.574301 5.544448 3.457629 4.498202 22 O 5.544062 5.601902 6.403750 2.436624 2.827296 23 O 5.743338 4.866226 5.743505 2.321376 3.342268 11 12 13 14 15 11 C 0.000000 12 H 1.080763 0.000000 13 H 3.328152 3.126341 0.000000 14 H 4.219007 4.842650 5.017667 0.000000 15 C 3.185509 3.629296 2.112381 3.431261 0.000000 16 H 3.696092 4.189148 2.436537 4.296481 1.086636 17 C 3.478456 4.140459 3.431266 2.112384 1.457133 18 H 4.123603 4.934656 4.296467 2.436559 2.194867 19 C 1.483271 2.248925 3.444566 4.821757 3.076523 20 C 2.289340 3.353029 4.822198 3.443888 3.574070 21 O 2.436617 2.827273 3.457829 5.872709 3.542132 22 O 3.457625 4.498199 5.873223 3.456948 4.369842 23 O 2.321371 3.342257 4.374630 4.373778 3.296685 16 17 18 19 20 16 H 0.000000 17 C 2.194867 0.000000 18 H 2.495766 1.086636 0.000000 19 C 3.132452 3.573603 3.933629 0.000000 20 C 3.934503 3.076527 3.132420 2.269732 0.000000 21 O 3.300266 4.369171 4.700825 1.199853 3.410979 22 O 4.702036 3.542353 3.300658 3.410973 1.199852 23 O 3.292335 3.296298 3.291564 1.397174 1.397180 21 22 23 21 O 0.000000 22 O 4.491767 0.000000 23 O 2.277965 2.277965 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1665234 0.7711216 0.6088657 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 792.9887453054 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.06D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000227 0.000000 0.000003 Rot= 1.000000 0.000000 -0.000033 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.703175751 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-01 1.04D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.39D-02 3.94D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.15D-04 2.06D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.18D-07 1.15D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.12D-10 3.38D-06. 56 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.01D-13 1.01D-07. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.24D-16 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001553100 0.000016745 -0.000838765 2 6 -0.002567574 0.000199677 -0.001650411 3 6 -0.002569978 -0.000199933 -0.001651301 4 6 -0.001551659 -0.000015983 -0.000837371 5 1 -0.000000301 -0.000022822 -0.000112082 6 1 -0.000130300 0.000006941 0.000071906 7 1 0.000000378 0.000023127 -0.000112267 8 1 -0.000129980 -0.000006881 0.000072603 9 6 0.003306708 -0.000016499 0.002583496 10 1 0.000320389 -0.000003874 0.000248849 11 6 0.003306953 0.000015968 0.002583255 12 1 0.000320422 0.000003805 0.000248809 13 1 -0.000334136 -0.000004575 -0.000217404 14 1 -0.000333790 0.000004573 -0.000217304 15 6 -0.000595769 -0.000096595 -0.000111079 16 1 -0.000030237 -0.000004975 0.000002283 17 6 -0.000594511 0.000096188 -0.000110418 18 1 -0.000030029 0.000004925 0.000002425 19 6 0.001214069 -0.000005084 0.000616970 20 6 0.001213564 0.000005024 0.000617076 21 8 0.000088427 0.000006726 -0.000634087 22 8 0.000086709 -0.000006637 -0.000634018 23 8 0.000563745 0.000000161 0.000078832 ------------------------------------------------------------------- Cartesian Forces: Max 0.003306953 RMS 0.000981670 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 = 0.000000061 at pt 68 Maximum DWI gradient std dev = 0.004155466 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 4.95206 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.556872 0.780099 0.547458 2 6 0 -1.660449 1.424239 -0.483792 3 6 0 -1.660766 -1.424522 -0.483048 4 6 0 -2.556694 -0.779658 0.548180 5 1 0 -2.303427 1.164784 1.543812 6 1 0 -3.578222 1.144133 0.366423 7 1 0 -2.302467 -1.163376 1.544711 8 1 0 -3.578083 -1.144083 0.368196 9 6 0 0.586126 0.669639 1.324107 10 1 0 0.072591 1.362269 1.975906 11 6 0 0.586298 -0.669720 1.324064 12 1 0 0.072947 -1.362530 1.975814 13 1 0 -1.592387 -2.510411 -0.461388 14 1 0 -1.591770 2.510118 -0.462626 15 6 0 -1.027683 -0.729450 -1.446268 16 1 0 -0.438833 -1.248920 -2.197401 17 6 0 -1.027446 0.728535 -1.446603 18 1 0 -0.438334 1.247467 -2.197903 19 6 0 1.510968 -1.134650 0.260833 20 6 0 1.510720 1.134868 0.260937 21 8 0 1.850018 -2.245813 -0.038815 22 8 0 1.849584 2.246123 -0.038575 23 8 0 2.011605 0.000190 -0.381829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510619 0.000000 3 C 2.593318 2.848761 0.000000 4 C 1.559757 2.593335 1.510618 0.000000 5 H 1.097696 2.142875 3.350474 2.199155 0.000000 6 H 1.099295 2.116406 3.316055 2.185756 1.735446 7 H 2.199166 3.350040 2.142845 1.097700 2.328161 8 H 2.185745 3.316546 2.116451 1.099288 2.887505 9 C 3.239417 2.980775 3.563684 3.546807 2.939890 10 H 3.048518 3.009549 4.100876 3.679592 2.423049 11 C 3.547479 3.563830 2.980717 3.239210 3.429898 12 H 3.680626 4.101269 3.009253 3.048424 3.495867 13 H 3.574277 3.935302 1.088256 2.223651 4.246582 14 H 2.223659 1.088254 3.935297 3.574274 2.518367 15 C 2.931229 2.442361 1.345998 2.513607 3.762475 16 H 4.017121 3.402143 2.112573 3.499108 4.826940 17 C 2.513580 1.345995 2.442373 2.931281 3.280399 18 H 3.499092 2.112579 3.402145 4.017170 4.181607 19 C 4.505079 4.142495 3.270670 4.093221 4.634979 20 C 4.093075 3.270271 4.142742 4.504639 4.024224 21 O 5.377782 5.098104 3.632832 4.681163 5.602497 22 O 4.680760 3.632361 5.098406 5.377260 4.573919 23 O 4.726819 3.939834 3.940350 4.726778 4.866607 6 7 8 9 10 6 H 0.000000 7 H 2.887995 0.000000 8 H 2.288216 1.735442 0.000000 9 C 4.299313 3.428204 4.641550 0.000000 10 H 3.995804 3.493668 4.711046 1.080877 0.000000 11 C 4.642237 2.938936 4.298927 1.339359 2.194942 12 H 4.712168 2.422416 3.995269 2.194945 2.724798 13 H 4.240814 2.518561 2.549128 4.248133 4.869313 14 H 2.549358 4.246063 4.241330 3.364968 3.167664 15 C 3.647110 3.280141 3.157331 3.498114 4.158986 16 H 4.706980 4.181370 4.055634 4.139134 4.949379 17 C 3.156936 3.762043 3.647731 3.206855 3.650379 18 H 4.055286 4.826419 4.707695 3.713213 4.206531 19 C 5.577083 4.023860 5.090192 2.289398 3.353357 20 C 5.090043 4.633616 5.576830 1.483794 2.249677 21 O 6.412623 4.574096 5.553715 3.457577 4.498511 22 O 5.553330 5.600983 6.412373 2.436910 2.827903 23 O 5.754533 4.865866 5.754694 2.321717 3.342745 11 12 13 14 15 11 C 0.000000 12 H 1.080876 0.000000 13 H 3.364915 3.167163 0.000000 14 H 4.248248 4.869771 5.020529 0.000000 15 C 3.206749 3.650044 2.112037 3.432280 0.000000 16 H 3.713096 4.206014 2.436347 4.297566 1.086644 17 C 3.497983 4.158889 3.432284 2.112039 1.457985 18 H 4.138807 4.949081 4.297553 2.436368 2.195561 19 C 1.483790 2.249665 3.470610 4.840941 3.085957 20 C 2.289396 3.353355 4.841393 3.469914 3.582418 21 O 2.436903 2.827880 3.478323 5.885949 3.544212 22 O 3.457574 4.498509 5.886472 3.477417 4.371990 23 O 2.321712 3.342735 4.392972 4.392104 3.301920 16 17 18 19 20 16 H 0.000000 17 C 2.195561 0.000000 18 H 2.496386 1.086644 0.000000 19 C 3.139697 3.581947 3.939497 0.000000 20 C 3.940384 3.085950 3.139646 2.269518 0.000000 21 O 3.300323 4.371317 4.701193 1.199761 3.410861 22 O 4.702415 3.544421 3.300693 3.410856 1.199760 23 O 3.295637 3.301524 3.294848 1.396966 1.396971 21 22 23 21 O 0.000000 22 O 4.491936 0.000000 23 O 2.277783 2.277782 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1639775 0.7658842 0.6061539 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 791.7427303592 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.12D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000230 0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.703824573 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-01 1.04D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.51D-02 4.03D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.27D-04 2.14D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.27D-07 1.18D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.24D-10 3.39D-06. 56 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 7.77D-13 9.39D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.07D-16 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 6.94D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001465381 0.000015054 -0.000789089 2 6 -0.002258803 0.000151145 -0.001424845 3 6 -0.002261237 -0.000151296 -0.001425855 4 6 -0.001463369 -0.000014342 -0.000787148 5 1 -0.000017974 -0.000019470 -0.000101006 6 1 -0.000121308 0.000006100 0.000049084 7 1 -0.000017141 0.000019850 -0.000101165 8 1 -0.000120913 -0.000006125 0.000049950 9 6 0.003013323 -0.000007620 0.002297218 10 1 0.000298993 -0.000004183 0.000225803 11 6 0.003013649 0.000007023 0.002297042 12 1 0.000299045 0.000004112 0.000225774 13 1 -0.000287338 -0.000001395 -0.000185110 14 1 -0.000286967 0.000001412 -0.000184970 15 6 -0.000624312 -0.000079533 -0.000134599 16 1 -0.000034362 -0.000003834 -0.000000505 17 6 -0.000622839 0.000079216 -0.000133747 18 1 -0.000034109 0.000003790 -0.000000324 19 6 0.001117128 -0.000008175 0.000560210 20 6 0.001116572 0.000008067 0.000560316 21 8 0.000113928 0.000014644 -0.000539396 22 8 0.000112209 -0.000014587 -0.000539210 23 8 0.000531205 0.000000147 0.000081573 ------------------------------------------------------------------- Cartesian Forces: Max 0.003013649 RMS 0.000884569 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 = 0.000000075 at pt 67 Maximum DWI gradient std dev = 0.004065784 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 5.22718 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.564932 0.780095 0.543046 2 6 0 -1.672632 1.424995 -0.491303 3 6 0 -1.672963 -1.425278 -0.490565 4 6 0 -2.564740 -0.779650 0.543780 5 1 0 -2.304928 1.163884 1.538200 6 1 0 -3.587179 1.144903 0.368821 7 1 0 -2.303902 -1.162451 1.539101 8 1 0 -3.587022 -1.144861 0.370657 9 6 0 0.602510 0.669448 1.336604 10 1 0 0.091741 1.362147 1.990676 11 6 0 0.602684 -0.669532 1.336560 12 1 0 0.092100 -1.362413 1.990582 13 1 0 -1.610460 -2.511604 -0.472849 14 1 0 -1.609818 2.511309 -0.474076 15 6 0 -1.031252 -0.729839 -1.447173 16 1 0 -0.441289 -1.249194 -2.197524 17 6 0 -1.031006 0.728922 -1.447503 18 1 0 -0.440770 1.247739 -2.198012 19 6 0 1.517088 -1.134546 0.263846 20 6 0 1.516837 1.134763 0.263950 21 8 0 1.850614 -2.245878 -0.040975 22 8 0 1.850172 2.246189 -0.040734 23 8 0 2.013860 0.000190 -0.381544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510621 0.000000 3 C 2.593768 2.850273 0.000000 4 C 1.559745 2.593784 1.510620 0.000000 5 H 1.097828 2.141695 3.349482 2.198567 0.000000 6 H 1.099285 2.117488 3.317921 2.186297 1.735504 7 H 2.198578 3.349018 2.141659 1.097832 2.326336 8 H 2.186285 3.318438 2.117536 1.099278 2.887426 9 C 3.267211 3.014692 3.592241 3.572104 2.956062 10 H 3.080962 3.045846 4.128011 3.706439 2.447052 11 C 3.572797 3.592380 3.014649 3.266987 3.443295 12 H 3.707495 4.128399 3.045569 3.080852 3.511776 13 H 3.574681 3.937133 1.088267 2.223477 4.246860 14 H 2.223485 1.088265 3.937128 3.574678 2.519521 15 C 2.931390 2.443024 1.345558 2.513555 3.757777 16 H 4.017288 3.402747 2.112282 3.499181 4.822005 17 C 2.513530 1.345555 2.443034 2.931439 3.275132 18 H 3.499165 2.112288 3.402748 4.017335 4.176289 19 C 4.517377 4.158824 3.290909 4.106779 4.638379 20 C 4.106644 3.290494 4.159077 4.516918 4.028703 21 O 5.384667 5.107971 3.645697 4.689042 5.602571 22 O 4.688643 3.645205 5.108277 5.384126 4.574852 23 O 4.735869 3.953775 3.954303 4.735816 4.867395 6 7 8 9 10 6 H 0.000000 7 H 2.887947 0.000000 8 H 2.289765 1.735502 0.000000 9 C 4.326217 3.441524 4.666578 0.000000 10 H 4.026420 3.509504 4.737388 1.080985 0.000000 11 C 4.667295 2.955035 4.325800 1.338980 2.194687 12 H 4.738548 2.446354 4.025845 2.194690 2.724560 13 H 4.240974 2.519725 2.546818 4.276733 4.896161 14 H 2.547057 4.246310 4.241521 3.400795 3.207940 15 C 3.653115 3.274846 3.163654 3.518038 4.178076 16 H 4.713221 4.176029 4.062275 4.154607 4.964297 17 C 3.163240 3.757307 3.653763 3.228492 3.671867 18 H 4.061907 4.821440 4.713969 3.730464 4.223951 19 C 5.591104 4.028277 5.105238 2.289466 3.353659 20 C 5.105103 4.636944 5.590836 1.484284 2.250374 21 O 6.421442 4.574981 5.563233 3.457544 4.498787 22 O 5.562854 5.600985 6.421180 2.437177 2.828469 23 O 5.765852 4.866588 5.766007 2.322035 3.343187 11 12 13 14 15 11 C 0.000000 12 H 1.080983 0.000000 13 H 3.400764 3.207467 0.000000 14 H 4.276835 4.896610 5.022914 0.000000 15 C 3.228398 3.671543 2.111747 3.433176 0.000000 16 H 3.730367 4.223453 2.436215 4.298502 1.086653 17 C 3.517900 4.177975 3.433180 2.111749 1.458761 18 H 4.154265 4.963987 4.298491 2.436234 2.196188 19 C 1.484280 2.250362 3.495793 4.859458 3.096031 20 C 2.289464 3.353658 4.859923 3.495072 3.591300 21 O 2.437170 2.828446 3.498022 5.898558 3.546959 22 O 3.457542 4.498786 5.899093 3.497085 4.374633 23 O 2.322031 3.343177 4.410572 4.409685 3.307751 16 17 18 19 20 16 H 0.000000 17 C 2.196189 0.000000 18 H 2.496933 1.086653 0.000000 19 C 3.147495 3.590823 3.945787 0.000000 20 C 3.946690 3.096010 3.147418 2.269309 0.000000 21 O 3.301045 4.373956 4.701979 1.199673 3.410736 22 O 4.703216 3.547152 3.301388 3.410731 1.199672 23 O 3.299470 3.307345 3.298657 1.396760 1.396764 21 22 23 21 O 0.000000 22 O 4.492067 0.000000 23 O 2.277599 2.277599 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1615132 0.7605716 0.6033768 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 790.4919626909 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.17D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000236 0.000000 -0.000007 Rot= 1.000000 0.000000 -0.000024 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.704407758 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-01 1.04D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.63D-02 4.07D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.39D-04 2.22D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.36D-07 1.20D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.37D-10 3.40D-06. 56 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 7.56D-13 9.13D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.96D-16 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001375541 0.000013155 -0.000736735 2 6 -0.001976169 0.000112760 -0.001220525 3 6 -0.001978614 -0.000112820 -0.001221627 4 6 -0.001372901 -0.000012503 -0.000734195 5 1 -0.000033217 -0.000016092 -0.000089654 6 1 -0.000113073 0.000005245 0.000029128 7 1 -0.000032210 0.000016556 -0.000089786 8 1 -0.000112594 -0.000005361 0.000030179 9 6 0.002736410 -0.000000798 0.002033331 10 1 0.000277019 -0.000004421 0.000203126 11 6 0.002736775 0.000000143 0.002033175 12 1 0.000277081 0.000004345 0.000203103 13 1 -0.000245248 0.000000478 -0.000155840 14 1 -0.000244853 -0.000000442 -0.000155661 15 6 -0.000643088 -0.000064489 -0.000155283 16 1 -0.000037781 -0.000002926 -0.000003060 17 6 -0.000641381 0.000064261 -0.000154218 18 1 -0.000037479 0.000002889 -0.000002834 19 6 0.001024722 -0.000010270 0.000505356 20 6 0.001024128 0.000010131 0.000505472 21 8 0.000138107 0.000020196 -0.000449549 22 8 0.000136382 -0.000020173 -0.000449261 23 8 0.000493524 0.000000136 0.000075358 ------------------------------------------------------------------- Cartesian Forces: Max 0.002736775 RMS 0.000794631 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 = 0.000000086 at pt 67 Maximum DWI gradient std dev = 0.003963942 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 5.50230 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.573365 0.780097 0.538470 2 6 0 -1.684501 1.425628 -0.498447 3 6 0 -1.684848 -1.425911 -0.497717 4 6 0 -2.573153 -0.779647 0.539222 5 1 0 -2.307660 1.163060 1.532577 6 1 0 -3.596334 1.145610 0.370137 7 1 0 -2.306546 -1.161591 1.533483 8 1 0 -3.596153 -1.145587 0.372059 9 6 0 0.619071 0.669282 1.348929 10 1 0 0.111418 1.362032 2.005536 11 6 0 0.619248 -0.669371 1.348884 12 1 0 0.111782 -1.362304 2.005441 13 1 0 -1.627610 -2.512589 -0.483549 14 1 0 -1.626937 2.512293 -0.484763 15 6 0 -1.035326 -0.730192 -1.448286 16 1 0 -0.444252 -1.249435 -2.197855 17 6 0 -1.035069 0.729274 -1.448608 18 1 0 -0.443707 1.247977 -2.198325 19 6 0 1.523344 -1.134443 0.266864 20 6 0 1.523089 1.134659 0.266969 21 8 0 1.851390 -2.245927 -0.042972 22 8 0 1.850940 2.246239 -0.042729 23 8 0 2.016187 0.000191 -0.381278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510624 0.000000 3 C 2.594151 2.851539 0.000000 4 C 1.559744 2.594166 1.510624 0.000000 5 H 1.097956 2.140637 3.348546 2.198033 0.000000 6 H 1.099273 2.118479 3.319589 2.186802 1.735584 7 H 2.198044 3.348042 2.140595 1.097960 2.324651 8 H 2.186789 3.320142 2.118533 1.099266 2.887363 9 C 3.295568 3.048164 3.620494 3.597960 2.973769 10 H 3.114320 3.082094 4.155174 3.734138 2.472897 11 C 3.598681 3.620623 3.048138 3.295321 3.458083 12 H 3.735224 4.155557 3.081837 3.114187 3.529130 13 H 3.575018 3.938656 1.088276 2.223331 4.247072 14 H 2.223339 1.088275 3.938652 3.575016 2.520610 15 C 2.931507 2.443600 1.345171 2.513472 3.753502 16 H 4.017412 3.403259 2.112035 3.499216 4.817525 17 C 2.513448 1.345168 2.443611 2.931555 3.270340 18 H 3.499200 2.112041 3.403260 4.017457 4.171470 19 C 4.530150 4.174918 3.310896 4.120843 4.642967 20 C 4.120724 3.310462 4.175179 4.529668 4.034503 21 O 5.391971 5.117646 3.658442 4.697394 5.603682 22 O 4.697003 3.657926 5.117958 5.391405 4.576988 23 O 4.745333 3.967455 3.967995 4.745262 4.869370 6 7 8 9 10 6 H 0.000000 7 H 2.887924 0.000000 8 H 2.291198 1.735583 0.000000 9 C 4.353684 3.456211 4.692136 0.000000 10 H 4.058176 3.526763 4.764712 1.081086 0.000000 11 C 4.692892 2.972647 4.353226 1.338653 2.194466 12 H 4.765918 2.472112 4.057547 2.194468 2.724335 13 H 4.241117 2.520827 2.544783 4.304632 4.922646 14 H 2.545035 4.246483 4.241703 3.435646 3.247548 15 C 3.658423 3.270023 3.169234 3.538357 4.197774 16 H 4.718734 4.171180 4.068136 4.170349 4.979661 17 C 3.168793 3.752985 3.659111 3.250537 3.694039 18 H 4.067743 4.816906 4.719528 3.747985 4.241889 19 C 5.605391 4.033995 5.120590 2.289541 3.353938 20 C 5.120475 4.641436 5.605106 1.484743 2.251029 21 O 6.430465 4.577055 5.573036 3.457520 4.499029 22 O 5.572669 5.602004 6.430191 2.437418 2.828984 23 O 5.777284 4.868478 5.777430 2.322334 3.343597 11 12 13 14 15 11 C 0.000000 12 H 1.081085 0.000000 13 H 3.435642 3.247108 0.000000 14 H 4.304718 4.923084 5.024882 0.000000 15 C 3.250457 3.693731 2.111505 3.433961 0.000000 16 H 3.747915 4.241416 2.436132 4.299305 1.086663 17 C 3.538211 4.197669 3.433966 2.111507 1.459467 18 H 4.169987 4.979335 4.299295 2.436149 2.196753 19 C 1.484738 2.251017 3.520073 4.877284 3.106759 20 C 2.289540 3.353937 4.877766 3.519324 3.600730 21 O 2.437410 2.828961 3.516910 5.910550 3.550421 22 O 3.457518 4.499028 5.911097 3.515936 4.377815 23 O 2.322330 3.343588 4.427390 4.426479 3.314167 16 17 18 19 20 16 H 0.000000 17 C 2.196753 0.000000 18 H 2.497412 1.086663 0.000000 19 C 3.155868 3.600245 3.952515 0.000000 20 C 3.953441 3.106721 3.155757 2.269102 0.000000 21 O 3.302498 4.377132 4.703231 1.199588 3.410602 22 O 4.704488 3.550595 3.302806 3.410598 1.199587 23 O 3.303828 3.313747 3.302985 1.396559 1.396563 21 22 23 21 O 0.000000 22 O 4.492166 0.000000 23 O 2.277423 2.277422 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1591291 0.7551881 0.6005335 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 789.2362834278 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.22D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000245 0.000000 -0.000015 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.704930669 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-01 1.04D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.75D-02 4.07D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.52D-04 2.30D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.47D-07 1.23D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.51D-10 3.41D-06. 56 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 7.36D-13 9.28D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.87D-16 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001286211 0.000011350 -0.000684017 2 6 -0.001722699 0.000083865 -0.001039114 3 6 -0.001725161 -0.000083848 -0.001040300 4 6 -0.001282882 -0.000010761 -0.000680822 5 1 -0.000045526 -0.000012985 -0.000078728 6 1 -0.000105572 0.000004429 0.000012118 7 1 -0.000044327 0.000013542 -0.000078831 8 1 -0.000105000 -0.000004643 0.000013373 9 6 0.002477075 0.000003763 0.001792739 10 1 0.000255480 -0.000004682 0.000181721 11 6 0.002477465 -0.000004474 0.001792579 12 1 0.000255553 0.000004604 0.000181702 13 1 -0.000208013 0.000001391 -0.000129824 14 1 -0.000207598 -0.000001337 -0.000129609 15 6 -0.000650598 -0.000051298 -0.000170534 16 1 -0.000040225 -0.000002181 -0.000005132 17 6 -0.000648648 0.000051155 -0.000169260 18 1 -0.000039868 0.000002149 -0.000004857 19 6 0.000937479 -0.000011671 0.000453507 20 6 0.000936858 0.000011505 0.000453646 21 8 0.000161060 0.000023895 -0.000366922 22 8 0.000159326 -0.000023898 -0.000366546 23 8 0.000452028 0.000000130 0.000063112 ------------------------------------------------------------------- Cartesian Forces: Max 0.002477465 RMS 0.000712386 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 = 0.000000096 at pt 67 Maximum DWI gradient std dev = 0.003870015 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 5.77741 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.582168 0.780105 0.533740 2 6 0 -1.696052 1.426159 -0.505215 3 6 0 -1.696416 -1.426442 -0.504494 4 6 0 -2.581928 -0.779650 0.534516 5 1 0 -2.311657 1.162318 1.526975 6 1 0 -3.605702 1.146246 0.370356 7 1 0 -2.310426 -1.160804 1.527892 8 1 0 -3.605489 -1.146253 0.372391 9 6 0 0.635785 0.669139 1.361060 10 1 0 0.131571 1.361920 2.020434 11 6 0 0.635965 -0.669233 1.361014 12 1 0 0.131941 -1.362200 2.020337 13 1 0 -1.643825 -2.513399 -0.493466 14 1 0 -1.643116 2.513103 -0.494661 15 6 0 -1.039895 -0.730512 -1.449601 16 1 0 -0.447712 -1.249641 -2.198389 17 6 0 -1.039623 0.729593 -1.449913 18 1 0 -0.447133 1.248180 -2.198834 19 6 0 1.529729 -1.134341 0.269876 20 6 0 1.529469 1.134555 0.269981 21 8 0 1.852373 -2.245963 -0.044785 22 8 0 1.851914 2.246274 -0.044540 23 8 0 2.018558 0.000192 -0.381063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510634 0.000000 3 C 2.594482 2.852601 0.000000 4 C 1.559755 2.594496 1.510633 0.000000 5 H 1.098079 2.139714 3.347695 2.197558 0.000000 6 H 1.099262 2.119373 3.321063 2.187267 1.735678 7 H 2.197569 3.347142 2.139665 1.098084 2.323122 8 H 2.187253 3.321663 2.119432 1.099253 2.887311 9 C 3.324453 3.081156 3.648412 3.624340 2.993020 10 H 3.148514 3.118210 4.182315 3.762626 2.500541 11 C 3.625099 3.648531 3.081150 3.324173 3.474276 12 H 3.763752 4.182693 3.117978 3.148351 3.547925 13 H 3.575306 3.939922 1.088285 2.223212 4.247244 14 H 2.223221 1.088283 3.939918 3.575304 2.521622 15 C 2.931588 2.444103 1.344829 2.513364 3.749691 16 H 4.017499 3.403689 2.111824 3.499220 4.813540 17 C 2.513340 1.344827 2.444112 2.931634 3.266065 18 H 3.499204 2.111829 3.403689 4.017543 4.167190 19 C 4.543393 4.190774 3.330613 4.135404 4.648783 20 C 4.135307 3.330158 4.191045 4.542879 4.041665 21 O 5.399716 5.127163 3.671083 4.706240 5.605886 22 O 4.705862 3.670541 5.127479 5.399118 4.580386 23 O 4.755187 3.980844 3.981400 4.755093 4.872567 6 7 8 9 10 6 H 0.000000 7 H 2.887925 0.000000 8 H 2.292500 1.735679 0.000000 9 C 4.381705 3.472273 4.718211 0.000000 10 H 4.091024 3.545431 4.792973 1.081181 0.000000 11 C 4.719016 2.991774 4.381193 1.338372 2.194273 12 H 4.794238 2.499644 4.090323 2.194275 2.724120 13 H 4.241244 2.521857 2.543014 4.331794 4.948720 14 H 2.543285 4.246601 4.241883 3.469481 3.286402 15 C 3.663035 3.265710 3.174077 3.559036 4.218026 16 H 4.723518 4.166865 4.073224 4.186330 4.995427 17 C 3.173601 3.749116 3.663777 3.272952 3.716832 18 H 4.072799 4.812853 4.724375 3.765746 4.260289 19 C 5.619949 4.041051 5.136254 2.289619 3.354194 20 C 5.136166 4.647129 5.619641 1.485172 2.251644 21 O 6.439721 4.580369 5.583158 3.457499 4.499235 22 O 5.582811 5.604088 6.439434 2.437629 2.829448 23 O 5.788814 4.871563 5.788949 2.322615 3.343982 11 12 13 14 15 11 C 0.000000 12 H 1.081180 0.000000 13 H 3.469508 3.286002 0.000000 14 H 4.331859 4.949143 5.026503 0.000000 15 C 3.272891 3.716544 2.111306 3.434651 0.000000 16 H 3.765711 4.259849 2.436090 4.299991 1.086674 17 C 3.558879 4.217914 3.434655 2.111307 1.460105 18 H 4.185940 4.995080 4.299981 2.436106 2.197258 19 C 1.485167 2.251631 3.543436 4.894416 3.118116 20 C 2.289619 3.354194 4.894918 3.542650 3.610689 21 O 2.437621 2.829426 3.535002 5.921955 3.554619 22 O 3.457498 4.499234 5.922518 3.533984 4.381554 23 O 2.322611 3.343973 4.443402 4.442464 3.321120 16 17 18 19 20 16 H 0.000000 17 C 2.197258 0.000000 18 H 2.497821 1.086674 0.000000 19 C 3.164790 3.610193 3.959662 0.000000 20 C 3.960618 3.118055 3.164636 2.268896 0.000000 21 O 3.304703 4.380864 4.704965 1.199506 3.410462 22 O 4.706248 3.554769 3.304965 3.410458 1.199505 23 O 3.308662 3.320683 3.307778 1.396367 1.396369 21 22 23 21 O 0.000000 22 O 4.492237 0.000000 23 O 2.277260 2.277258 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1568260 0.7497415 0.5976253 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 787.9764606633 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.27D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000255 0.000000 -0.000023 Rot= 1.000000 0.000000 -0.000019 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.705399005 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-01 1.05D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.86D-02 4.02D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.66D-04 2.37D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.57D-07 1.25D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.65D-10 3.41D-06. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 7.43D-13 9.42D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.77D-16 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001199220 0.000009754 -0.000632927 2 6 -0.001501079 0.000063171 -0.000881937 3 6 -0.001503599 -0.000063089 -0.000883232 4 6 -0.001195150 -0.000009223 -0.000629028 5 1 -0.000054470 -0.000010364 -0.000068828 6 1 -0.000098657 0.000003692 -0.000001716 7 1 -0.000053065 0.000011019 -0.000068898 8 1 -0.000097991 -0.000004011 -0.000000237 9 6 0.002236791 0.000006229 0.001576169 10 1 0.000234945 -0.000005007 0.000161890 11 6 0.002237236 -0.000006998 0.001576023 12 1 0.000235028 0.000004925 0.000161875 13 1 -0.000175783 0.000001616 -0.000107321 14 1 -0.000175349 -0.000001545 -0.000107072 15 6 -0.000645513 -0.000040121 -0.000178697 16 1 -0.000041390 -0.000001561 -0.000006479 17 6 -0.000643313 0.000040063 -0.000177224 18 1 -0.000040977 0.000001533 -0.000006154 19 6 0.000855668 -0.000012534 0.000405617 20 6 0.000855017 0.000012347 0.000405780 21 8 0.000182334 0.000026188 -0.000292892 22 8 0.000180585 -0.000026211 -0.000292430 23 8 0.000407953 0.000000127 0.000047718 ------------------------------------------------------------------- Cartesian Forces: Max 0.002237236 RMS 0.000638187 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 = 0.000000103 at pt 67 Maximum DWI gradient std dev = 0.003801937 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 6.05253 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.591329 0.780120 0.528864 2 6 0 -1.707300 1.426612 -0.511618 3 6 0 -1.707684 -1.426893 -0.510909 4 6 0 -2.591053 -0.779660 0.529673 5 1 0 -2.316879 1.161656 1.521408 6 1 0 -3.615292 1.146810 0.369514 7 1 0 -2.315496 -1.160082 1.522343 8 1 0 -3.615035 -1.146861 0.371697 9 6 0 0.652618 0.669013 1.372973 10 1 0 0.152145 1.361810 2.035322 11 6 0 0.652801 -0.669114 1.372926 12 1 0 0.152524 -1.362099 2.035224 13 1 0 -1.659141 -2.514071 -0.502615 14 1 0 -1.658389 2.513775 -0.503785 15 6 0 -1.044917 -0.730801 -1.451090 16 1 0 -0.451611 -1.249812 -2.199088 17 6 0 -1.044626 0.729882 -1.451390 18 1 0 -0.450989 1.248349 -2.199502 19 6 0 1.536229 -1.134240 0.272872 20 6 0 1.535965 1.134453 0.272979 21 8 0 1.853588 -2.245986 -0.046394 22 8 0 1.853118 2.246297 -0.046146 23 8 0 2.020939 0.000192 -0.380925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510650 0.000000 3 C 2.594776 2.853505 0.000000 4 C 1.559780 2.594791 1.510649 0.000000 5 H 1.098197 2.138921 3.346941 2.197138 0.000000 6 H 1.099251 2.120169 3.322358 2.187693 1.735787 7 H 2.197151 3.346325 2.138863 1.098202 2.321739 8 H 2.187677 3.323020 2.120236 1.099242 2.887264 9 C 3.353812 3.113656 3.675984 3.651193 3.013742 10 H 3.183462 3.154147 4.209409 3.791835 2.529871 11 C 3.652000 3.676092 3.113672 3.353489 3.491814 12 H 3.793014 4.209781 3.153944 3.183259 3.568094 13 H 3.575558 3.940987 1.088293 2.223120 4.247382 14 H 2.223129 1.088291 3.940983 3.575557 2.522546 15 C 2.931636 2.444543 1.344525 2.513234 3.746335 16 H 4.017554 3.404049 2.111640 3.499198 4.810040 17 C 2.513209 1.344522 2.444552 2.931683 3.262297 18 H 3.499182 2.111646 3.404049 4.017598 4.163439 19 C 4.557088 4.206409 3.350065 4.150438 4.655795 20 C 4.150372 3.349585 4.206689 4.556534 4.050150 21 O 5.407914 5.136568 3.683660 4.715592 5.609173 22 O 4.715233 3.683087 5.136891 5.407277 4.585035 23 O 4.765398 3.993935 3.994508 4.765273 4.876938 6 7 8 9 10 6 H 0.000000 7 H 2.887947 0.000000 8 H 2.293672 1.735789 0.000000 9 C 4.410247 3.489642 4.744767 0.000000 10 H 4.124891 3.565437 4.822108 1.081271 0.000000 11 C 4.745634 3.012336 4.409664 1.338126 2.194101 12 H 4.823448 2.528830 4.124094 2.194102 2.723909 13 H 4.241366 2.522804 2.541497 4.358220 4.974368 14 H 2.541794 4.246671 4.242074 3.502303 3.324474 15 C 3.666995 3.261895 3.178234 3.580005 4.238756 16 H 4.727620 4.163071 4.077596 4.202479 5.011519 17 C 3.177711 3.745686 3.667808 3.295659 3.740155 18 H 4.077128 4.809268 4.728561 3.783669 4.279063 19 C 5.634777 4.049399 5.152228 2.289697 3.354428 20 C 5.152177 4.653983 5.634442 1.485572 2.252222 21 O 6.449240 4.584908 5.593632 3.457477 4.499405 22 O 5.593314 5.607221 6.448939 2.437812 2.829865 23 O 5.800430 4.875790 5.800550 2.322882 3.344345 11 12 13 14 15 11 C 0.000000 12 H 1.081270 0.000000 13 H 3.502370 3.324123 0.000000 14 H 4.358260 4.974774 5.027846 0.000000 15 C 3.295621 3.739892 2.111144 3.435260 0.000000 16 H 3.783678 4.278666 2.436083 4.300576 1.086685 17 C 3.579834 4.238636 3.435264 2.111145 1.460683 18 H 4.202054 5.011145 4.300565 2.436098 2.197705 19 C 1.485566 2.252209 3.565909 4.910886 3.130036 20 C 2.289697 3.354428 4.911412 3.565080 3.621124 21 O 2.437803 2.829843 3.552362 5.932834 3.559535 22 O 3.457476 4.499405 5.933416 3.551291 4.385840 23 O 2.322878 3.344337 4.458622 4.457650 3.328524 16 17 18 19 20 16 H 0.000000 17 C 2.197705 0.000000 18 H 2.498161 1.086685 0.000000 19 C 3.174185 3.620614 3.967165 0.000000 20 C 3.968159 3.129948 3.173975 2.268693 0.000000 21 O 3.307627 4.385140 4.707157 1.199427 3.410315 22 O 4.708473 3.559656 3.307832 3.410311 1.199427 23 O 3.313869 3.328067 3.312935 1.396184 1.396186 21 22 23 21 O 0.000000 22 O 4.492282 0.000000 23 O 2.277111 2.277109 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1546075 0.7442435 0.5946551 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 786.7143163840 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.32D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000266 0.000000 -0.000030 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.705818502 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-01 1.05D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.97D-02 3.92D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.79D-04 2.43D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.68D-07 1.26D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.81D-10 3.40D-06. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 7.56D-13 9.51D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.58D-16 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001115308 0.000008343 -0.000584483 2 6 -0.001311793 0.000048619 -0.000748934 3 6 -0.001314447 -0.000048482 -0.000750384 4 6 -0.001110463 -0.000007858 -0.000579851 5 1 -0.000060018 -0.000008296 -0.000060250 6 1 -0.000092136 0.000003056 -0.000012214 7 1 -0.000058401 0.000009048 -0.000060279 8 1 -0.000091381 -0.000003482 -0.000010496 9 6 0.002016204 0.000007326 0.001383115 10 1 0.000215622 -0.000005364 0.000143576 11 6 0.002016765 -0.000008156 0.001383023 12 1 0.000215722 0.000005281 0.000143566 13 1 -0.000148629 0.000001417 -0.000088488 14 1 -0.000148171 -0.000001331 -0.000088205 15 6 -0.000627842 -0.000031102 -0.000179243 16 1 -0.000041162 -0.000001060 -0.000007006 17 6 -0.000625372 0.000031125 -0.000177568 18 1 -0.000040691 0.000001034 -0.000006626 19 6 0.000779410 -0.000012955 0.000362238 20 6 0.000778708 0.000012747 0.000362412 21 8 0.000201140 0.000027372 -0.000228033 22 8 0.000199365 -0.000027410 -0.000227486 23 8 0.000362876 0.000000127 0.000031616 ------------------------------------------------------------------- Cartesian Forces: Max 0.002016765 RMS 0.000571868 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 = 0.000000102 at pt 68 Maximum DWI gradient std dev = 0.003795010 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 6.32765 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.600833 0.780142 0.523849 2 6 0 -1.718288 1.427006 -0.517692 3 6 0 -1.718696 -1.427285 -0.516996 4 6 0 -2.600509 -0.779675 0.524701 5 1 0 -2.323220 1.161064 1.515873 6 1 0 -3.625109 1.147308 0.367707 7 1 0 -2.321644 -1.159413 1.516834 8 1 0 -3.624796 -1.147419 0.370080 9 6 0 0.669529 0.668901 1.384647 10 1 0 0.173077 1.361700 2.050151 11 6 0 0.669718 -0.669009 1.384599 12 1 0 0.173467 -1.361999 2.050052 13 1 0 -1.673649 -2.514636 -0.511058 14 1 0 -1.672847 2.514341 -0.512197 15 6 0 -1.050323 -0.731062 -1.452712 16 1 0 -0.455860 -1.249950 -2.199893 17 6 0 -1.050009 0.730144 -1.452996 18 1 0 -0.455182 1.248486 -2.200267 19 6 0 1.542832 -1.134141 0.275845 20 6 0 1.542561 1.134351 0.275953 21 8 0 1.855055 -2.245996 -0.047786 22 8 0 1.854573 2.246307 -0.047534 23 8 0 2.023299 0.000193 -0.380881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510671 0.000000 3 C 2.595045 2.854291 0.000000 4 C 1.559817 2.595060 1.510671 0.000000 5 H 1.098309 2.138236 3.346275 2.196765 0.000000 6 H 1.099242 2.120879 3.323498 2.188085 1.735912 7 H 2.196779 3.345579 2.138169 1.098315 2.320477 8 H 2.188067 3.324240 2.120954 1.099231 2.887219 9 C 3.383580 3.145677 3.703223 3.678454 3.035785 10 H 3.219065 3.189881 4.236447 3.821683 2.560704 11 C 3.679325 3.703318 3.145723 3.383202 3.510567 12 H 3.822932 4.236814 3.189715 3.218811 3.589518 13 H 3.575788 3.941900 1.088300 2.223050 4.247488 14 H 2.223060 1.088298 3.941895 3.575788 2.523373 15 C 2.931657 2.444933 1.344252 2.513086 3.743382 16 H 4.017581 3.404353 2.111479 3.499156 4.806968 17 C 2.513061 1.344250 2.444942 2.931705 3.258979 18 H 3.499139 2.111484 3.404352 4.017626 4.160157 19 C 4.571208 4.221856 3.369287 4.165915 4.663903 20 C 4.165889 3.368776 4.222149 4.570602 4.059849 21 O 5.416569 5.145924 3.696234 4.725451 5.613472 22 O 4.725121 3.695624 5.146254 5.415882 4.590855 23 O 4.775924 4.006742 4.007337 4.775759 4.882369 6 7 8 9 10 6 H 0.000000 7 H 2.887989 0.000000 8 H 2.294728 1.735914 0.000000 9 C 4.439251 3.508178 4.771749 0.000000 10 H 4.159663 3.586651 4.852026 1.081356 0.000000 11 C 4.772695 3.034177 4.438579 1.337910 2.193944 12 H 4.853462 2.559481 4.158745 2.193945 2.723699 13 H 4.241492 2.523662 2.540208 4.383957 4.999616 14 H 2.540538 4.246690 4.242288 3.534175 3.361791 15 C 3.670384 3.258519 3.181797 3.601166 4.259860 16 H 4.731126 4.159736 4.081351 4.218698 5.027837 17 C 3.181214 3.742643 3.671291 3.318551 3.763886 18 H 4.080828 4.806089 4.732176 3.801644 4.298090 19 C 5.649872 4.058924 5.168504 2.289772 3.354640 20 C 5.168500 4.661890 5.649506 1.485944 2.252765 21 O 6.459051 4.590589 5.604485 3.457450 4.499540 22 O 5.604207 5.611325 6.458736 2.437967 2.830237 23 O 5.812122 4.881039 5.812223 2.323135 3.344688 11 12 13 14 15 11 C 0.000000 12 H 1.081355 0.000000 13 H 3.534293 3.361502 0.000000 14 H 4.383967 5.000001 5.028977 0.000000 15 C 3.318543 3.763656 2.111015 3.435804 0.000000 16 H 3.801711 4.297749 2.436104 4.301077 1.086697 17 C 3.600978 4.259731 3.435807 2.111016 1.461207 18 H 4.218228 5.027429 4.301066 2.436119 2.198099 19 C 1.485938 2.252751 3.587580 4.926765 3.142425 20 C 2.289773 3.354640 4.927321 3.586697 3.631955 21 O 2.437958 2.830215 3.569109 5.943280 3.565117 22 O 3.457450 4.499540 5.943886 3.567975 4.390635 23 O 2.323131 3.344680 4.473113 4.472100 3.336272 16 17 18 19 20 16 H 0.000000 17 C 2.198099 0.000000 18 H 2.498436 1.086697 0.000000 19 C 3.183938 3.631428 3.974933 0.000000 20 C 3.975977 3.142303 3.183656 2.268492 0.000000 21 O 3.311193 4.389923 4.709753 1.199351 3.410162 22 O 4.711111 3.565203 3.311325 3.410159 1.199351 23 O 3.319321 3.335788 3.318322 1.396013 1.396014 21 22 23 21 O 0.000000 22 O 4.492303 0.000000 23 O 2.276977 2.276975 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1524789 0.7387076 0.5916271 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 785.4523317475 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.37D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000276 0.000000 -0.000036 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.706194491 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.05D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.06D-02 3.88D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.92D-04 2.49D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.80D-07 1.27D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.99D-10 3.38D-06. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 7.70D-13 9.60D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.51D-16 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001034051 0.000007022 -0.000538389 2 6 -0.001152470 0.000038110 -0.000638332 3 6 -0.001155351 -0.000037929 -0.000639993 4 6 -0.001028422 -0.000006559 -0.000533022 5 1 -0.000062544 -0.000006695 -0.000052941 6 1 -0.000085816 0.000002520 -0.000019467 7 1 -0.000060712 0.000007540 -0.000052924 8 1 -0.000084978 -0.000003051 -0.000017500 9 6 0.001814324 0.000007875 0.001211513 10 1 0.000197409 -0.000005713 0.000126560 11 6 0.001815064 -0.000008767 0.001211515 12 1 0.000197526 0.000005627 0.000126556 13 1 -0.000126317 0.000001052 -0.000073207 14 1 -0.000125825 -0.000000953 -0.000072883 15 6 -0.000599248 -0.000024146 -0.000172711 16 1 -0.000039703 -0.000000678 -0.000006788 17 6 -0.000596473 0.000024240 -0.000170810 18 1 -0.000039171 0.000000653 -0.000006351 19 6 0.000708551 -0.000012993 0.000323218 20 6 0.000707765 0.000012761 0.000323384 21 8 0.000216718 0.000027616 -0.000172360 22 8 0.000214897 -0.000027661 -0.000171731 23 8 0.000318829 0.000000128 0.000016663 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815064 RMS 0.000512643 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000092 at pt 68 Maximum DWI gradient std dev = 0.003878825 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 6.60277 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.610654 0.780168 0.518711 2 6 0 -1.729077 1.427355 -0.523483 3 6 0 -1.729515 -1.427632 -0.522805 4 6 0 -2.610269 -0.779695 0.519618 5 1 0 -2.330532 1.160526 1.510364 6 1 0 -3.635151 1.147749 0.365073 7 1 0 -2.328711 -1.158779 1.511360 8 1 0 -3.634768 -1.147939 0.367686 9 6 0 0.686480 0.668799 1.396061 10 1 0 0.194295 1.361590 2.064862 11 6 0 0.686678 -0.668917 1.396014 12 1 0 0.194701 -1.361902 2.064765 13 1 0 -1.687494 -2.515120 -0.518896 14 1 0 -1.686630 2.514827 -0.519995 15 6 0 -1.056037 -0.731300 -1.454417 16 1 0 -0.460364 -1.250061 -2.200739 17 6 0 -1.055693 0.730383 -1.454681 18 1 0 -0.459616 1.248594 -2.201061 19 6 0 1.549523 -1.134043 0.278791 20 6 0 1.549244 1.134251 0.278900 21 8 0 1.856788 -2.245996 -0.048955 22 8 0 1.856292 2.246307 -0.048698 23 8 0 2.025618 0.000194 -0.380940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510694 0.000000 3 C 2.595293 2.854987 0.000000 4 C 1.559863 2.595309 1.510694 0.000000 5 H 1.098415 2.137634 3.345678 2.196426 0.000000 6 H 1.099234 2.121515 3.324509 2.188449 1.736054 7 H 2.196442 3.344882 2.137556 1.098422 2.319306 8 H 2.188427 3.325354 2.121601 1.099221 2.887171 9 C 3.413684 3.177259 3.730162 3.706055 3.058958 10 H 3.255207 3.225401 4.263429 3.852072 2.592807 11 C 3.707007 3.730241 3.177342 3.413238 3.530367 12 H 3.853409 4.263790 3.225282 3.254888 3.612037 13 H 3.576000 3.942697 1.088306 2.222999 4.247560 14 H 2.223010 1.088305 3.942693 3.576000 2.524104 15 C 2.931655 2.445284 1.344006 2.512925 3.740757 16 H 4.017584 3.404611 2.111335 3.499097 4.804242 17 C 2.512898 1.344004 2.445293 2.931705 3.256029 18 H 3.499079 2.111340 3.404611 4.017632 4.157254 19 C 4.585721 4.237172 3.388339 4.181797 4.672970 20 C 4.181822 3.387789 4.237480 4.585049 4.070609 21 O 5.425675 5.155300 3.708884 4.735811 5.618676 22 O 4.735517 3.708231 5.155639 5.424927 4.597727 23 O 4.786726 4.019309 4.019930 4.786510 4.888706 6 7 8 9 10 6 H 0.000000 7 H 2.888049 0.000000 8 H 2.295689 1.736056 0.000000 9 C 4.468649 3.527707 4.799092 0.000000 10 H 4.195195 3.608904 4.882608 1.081434 0.000000 11 C 4.800137 3.057097 4.467865 1.337717 2.193800 12 H 4.884165 2.591356 4.194126 2.193801 2.723493 13 H 4.241624 2.524432 2.539111 4.409099 5.024522 14 H 2.539484 4.246652 4.242531 3.565212 3.398428 15 C 3.673308 3.255498 3.184886 3.622412 4.281219 16 H 4.734147 4.156769 4.084614 4.234884 5.044269 17 C 3.184226 3.739907 3.674335 3.341510 3.787885 18 H 4.084022 4.803232 4.735338 3.819554 4.317229 19 C 5.665233 4.069464 5.185071 2.289842 3.354829 20 C 5.185128 4.670704 5.664826 1.486289 2.253270 21 O 6.469182 4.597285 5.615737 3.457416 4.499643 22 O 5.615513 5.616284 6.468850 2.438098 2.830564 23 O 5.823892 4.887147 5.823969 2.323372 3.345010 11 12 13 14 15 11 C 0.000000 12 H 1.081433 0.000000 13 H 3.565394 3.398216 0.000000 14 H 4.409071 5.024880 5.029946 0.000000 15 C 3.341542 3.787696 2.110912 3.436295 0.000000 16 H 3.819694 4.316959 2.436148 4.301512 1.086709 17 C 3.622203 4.281079 3.436299 2.110914 1.461683 18 H 4.234358 5.043817 4.301501 2.436163 2.198448 19 C 1.486281 2.253256 3.608595 4.942165 3.155179 20 C 2.289842 3.354829 4.942758 3.607645 3.643097 21 O 2.438088 2.830542 3.585416 5.953412 3.571299 22 O 3.457416 4.499643 5.954048 3.584204 4.395890 23 O 2.323367 3.345002 4.486986 4.485922 3.344254 16 17 18 19 20 16 H 0.000000 17 C 2.198448 0.000000 18 H 2.498655 1.086709 0.000000 19 C 3.193928 3.642549 3.982872 0.000000 20 C 3.983977 3.155013 3.193556 2.268294 0.000000 21 O 3.315306 4.395161 4.712690 1.199278 3.410006 22 O 4.714102 3.571340 3.315347 3.410003 1.199278 23 O 3.324893 3.343736 3.323813 1.395853 1.395853 21 22 23 21 O 0.000000 22 O 4.492303 0.000000 23 O 2.276859 2.276857 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1504459 0.7331460 0.5885454 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 784.1929675737 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.41D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000284 0.000000 -0.000041 Rot= 1.000000 0.000000 -0.000007 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.706531526 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.05D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.15D-02 4.13D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.06D-04 2.54D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.92D-07 1.27D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 9.20D-10 3.36D-06. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 7.87D-13 9.95D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.54D-16 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000954348 0.000005741 -0.000493409 2 6 -0.001018341 0.000030109 -0.000546898 3 6 -0.001021557 -0.000029896 -0.000548824 4 6 -0.000947937 -0.000005268 -0.000487312 5 1 -0.000062718 -0.000005411 -0.000046695 6 1 -0.000079546 0.000002065 -0.000023805 7 1 -0.000060649 0.000006349 -0.000046623 8 1 -0.000078633 -0.000002693 -0.000021584 9 6 0.001628488 0.000008380 0.001058168 10 1 0.000180209 -0.000006030 0.000110654 11 6 0.001629433 -0.000009338 0.001058276 12 1 0.000180336 0.000005939 0.000110656 13 1 -0.000108281 0.000000705 -0.000061074 14 1 -0.000107741 -0.000000594 -0.000060703 15 6 -0.000562618 -0.000018953 -0.000160487 16 1 -0.000037385 -0.000000404 -0.000006034 17 6 -0.000559484 0.000019097 -0.000158323 18 1 -0.000036786 0.000000376 -0.000005530 19 6 0.000642691 -0.000012700 0.000287866 20 6 0.000641793 0.000012443 0.000288007 21 8 0.000228527 0.000027069 -0.000125566 22 8 0.000226625 -0.000027114 -0.000124869 23 8 0.000277922 0.000000131 0.000004110 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629433 RMS 0.000459276 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000076 at pt 68 Maximum DWI gradient std dev = 0.004081906 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 6.87790 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.620763 0.780197 0.513473 2 6 0 -1.739739 1.427671 -0.529041 3 6 0 -1.740214 -1.427944 -0.528387 4 6 0 -2.620301 -0.779716 0.514450 5 1 0 -2.338656 1.160035 1.504874 6 1 0 -3.645411 1.148139 0.361771 7 1 0 -2.336528 -1.158167 1.505915 8 1 0 -3.644941 -1.148431 0.364687 9 6 0 0.703440 0.668707 1.407196 10 1 0 0.215732 1.361486 2.079396 11 6 0 0.703649 -0.668836 1.407150 12 1 0 0.216159 -1.361813 2.079302 13 1 0 -1.700847 -2.515543 -0.526250 14 1 0 -1.699904 2.515252 -0.527297 15 6 0 -1.061991 -0.731516 -1.456155 16 1 0 -0.465049 -1.250149 -2.201569 17 6 0 -1.061610 0.730601 -1.456393 18 1 0 -0.464212 1.248680 -2.201827 19 6 0 1.556298 -1.133948 0.281704 20 6 0 1.556009 1.134153 0.281815 21 8 0 1.858800 -2.245987 -0.049902 22 8 0 1.858288 2.246297 -0.049639 23 8 0 2.027892 0.000196 -0.381101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510716 0.000000 3 C 2.595520 2.855615 0.000000 4 C 1.559914 2.595539 1.510716 0.000000 5 H 1.098516 2.137087 3.345134 2.196110 0.000000 6 H 1.099227 2.122091 3.325412 2.188787 1.736213 7 H 2.196130 3.344213 2.136997 1.098524 2.318203 8 H 2.188762 3.326386 2.122191 1.099211 2.887112 9 C 3.444052 3.208452 3.756843 3.733922 3.083065 10 H 3.291765 3.260705 4.290359 3.882897 2.625940 11 C 3.734979 3.756903 3.208584 3.443522 3.551047 12 H 3.884347 4.290712 3.260646 3.291368 3.635486 13 H 3.576195 3.943406 1.088313 2.222959 4.247604 14 H 2.222970 1.088311 3.943402 3.576196 2.524745 15 C 2.931634 2.445603 1.343782 2.512754 3.738386 16 H 4.017569 3.404835 2.111207 3.499025 4.801782 17 C 2.512725 1.343781 2.445612 2.931689 3.253362 18 H 3.499006 2.111213 3.404835 4.017620 4.154640 19 C 4.600599 4.252418 3.407297 4.198051 4.682859 20 C 4.198139 3.406698 4.252746 4.599845 4.082274 21 O 5.435224 5.164767 3.721699 4.746660 5.624673 22 O 4.746414 3.720991 5.165120 5.434401 4.605520 23 O 4.797776 4.031701 4.032357 4.797496 4.895801 6 7 8 9 10 6 H 0.000000 7 H 2.888129 0.000000 8 H 2.296572 1.736214 0.000000 9 C 4.498364 3.548045 4.826720 0.000000 10 H 4.231334 3.632020 4.913726 1.081506 0.000000 11 C 4.827891 3.080889 4.497440 1.337542 2.193669 12 H 4.915435 2.624206 4.230074 2.193668 2.723298 13 H 4.241754 2.525125 2.538162 4.433763 5.049160 14 H 2.538589 4.246557 4.242802 3.595560 3.434485 15 C 3.675870 3.252742 3.187618 3.643644 4.302715 16 H 4.736792 4.154075 4.087509 4.250948 5.060708 17 C 3.186862 3.737397 3.677049 3.364428 3.812011 18 H 4.086829 4.800608 4.738161 3.837293 4.336349 19 C 5.680855 4.080855 5.201921 2.289904 3.354997 20 C 5.202053 4.680278 5.680398 1.486605 2.253735 21 O 6.479653 4.604856 5.627404 3.457373 4.499716 22 O 5.627248 5.621976 6.479303 2.438203 2.830843 23 O 5.835752 4.893955 5.835801 2.323593 3.345307 11 12 13 14 15 11 C 0.000000 12 H 1.081504 0.000000 13 H 3.595825 3.434371 0.000000 14 H 4.433685 5.049484 5.030794 0.000000 15 C 3.364509 3.811875 2.110831 3.436745 0.000000 16 H 3.837529 4.336170 2.436208 4.301894 1.086721 17 C 3.643410 4.302561 3.436749 2.110833 1.462118 18 H 4.250350 5.060202 4.301883 2.436225 2.198760 19 C 1.486596 2.253720 3.629130 4.957217 3.168208 20 C 2.289905 3.354996 4.957858 3.628094 3.654474 21 O 2.438192 2.830820 3.601479 5.963361 3.578014 22 O 3.457373 4.499715 5.964035 3.600170 4.401555 23 O 2.323589 3.345299 4.500389 4.499261 3.352390 16 17 18 19 20 16 H 0.000000 17 C 2.198760 0.000000 18 H 2.498829 1.086721 0.000000 19 C 3.204059 3.653898 3.990902 0.000000 20 C 3.992088 3.167988 3.203573 2.268101 0.000000 21 O 3.319885 4.400806 4.715916 1.199208 3.409848 22 O 4.717397 3.578002 3.319813 3.409846 1.199208 23 O 3.330499 3.351831 3.329315 1.395706 1.395704 21 22 23 21 O 0.000000 22 O 4.492284 0.000000 23 O 2.276757 2.276753 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1485133 0.7275677 0.5854130 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 782.9380348216 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.45D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000293 0.000000 -0.000045 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.706833204 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.05D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.24D-02 4.09D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.18D-04 2.58D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.04D-07 1.26D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 9.43D-10 3.34D-06. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.06D-13 1.05D-07. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.66D-16 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 391 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000875292 0.000004507 -0.000448332 2 6 -0.000903155 0.000023682 -0.000470333 3 6 -0.000906838 -0.000023447 -0.000472593 4 6 -0.000868034 -0.000003986 -0.000441444 5 1 -0.000061347 -0.000004302 -0.000041258 6 1 -0.000073238 0.000001661 -0.000025751 7 1 -0.000058978 0.000005346 -0.000041124 8 1 -0.000072249 -0.000002387 -0.000023250 9 6 0.001455290 0.000008996 0.000919472 10 1 0.000163798 -0.000006296 0.000095721 11 6 0.001456404 -0.000010027 0.000919661 12 1 0.000163931 0.000006197 0.000095725 13 1 -0.000093702 0.000000469 -0.000051483 14 1 -0.000093090 -0.000000346 -0.000051051 15 6 -0.000521182 -0.000015130 -0.000144368 16 1 -0.000034631 -0.000000215 -0.000004996 17 6 -0.000517606 0.000015291 -0.000141884 18 1 -0.000033955 0.000000179 -0.000004414 19 6 0.000581242 -0.000012158 0.000255280 20 6 0.000580221 0.000011873 0.000255395 21 8 0.000236308 0.000025922 -0.000087153 22 8 0.000234281 -0.000025963 -0.000086406 23 8 0.000241821 0.000000134 -0.000005414 ------------------------------------------------------------------- Cartesian Forces: Max 0.001456404 RMS 0.000410392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000057 at pt 68 Maximum DWI gradient std dev = 0.004420354 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 7.15303 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.631139 0.780226 0.508164 2 6 0 -1.750341 1.427958 -0.534405 3 6 0 -1.750864 -1.428228 -0.533782 4 6 0 -2.630578 -0.779737 0.509231 5 1 0 -2.347472 1.159591 1.499409 6 1 0 -3.655888 1.148479 0.357942 7 1 0 -2.344952 -1.157570 1.500508 8 1 0 -3.655306 -1.148901 0.361245 9 6 0 0.720379 0.668621 1.418027 10 1 0 0.237328 1.361390 2.093695 11 6 0 0.720602 -0.668763 1.417984 12 1 0 0.237780 -1.361735 2.093604 13 1 0 -1.713874 -2.515918 -0.533229 14 1 0 -1.712832 2.515630 -0.534207 15 6 0 -1.068142 -0.731715 -1.457884 16 1 0 -0.469878 -1.250221 -2.202344 17 6 0 -1.067713 0.730803 -1.458089 18 1 0 -0.468927 1.248749 -2.202517 19 6 0 1.563160 -1.133855 0.284578 20 6 0 1.562857 1.134057 0.284689 21 8 0 1.861104 -2.245971 -0.050636 22 8 0 1.860572 2.246281 -0.050366 23 8 0 2.030136 0.000197 -0.381358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510732 0.000000 3 C 2.595728 2.856186 0.000000 4 C 1.559964 2.595749 1.510732 0.000000 5 H 1.098613 2.136582 3.344639 2.195812 0.000000 6 H 1.099221 2.122616 3.326215 2.189102 1.736382 7 H 2.195837 3.343559 2.136476 1.098622 2.317162 8 H 2.189072 3.327354 2.122733 1.099203 2.887036 9 C 3.474619 3.239296 3.783302 3.761990 3.107955 10 H 3.328628 3.295780 4.317233 3.914056 2.659904 11 C 3.763178 3.783334 3.239493 3.473983 3.572476 12 H 3.915650 4.317574 3.295797 3.328129 3.659738 13 H 3.576373 3.944045 1.088319 2.222924 4.247638 14 H 2.222937 1.088318 3.944041 3.576375 2.525312 15 C 2.931599 2.445894 1.343578 2.512579 3.736215 16 H 4.017539 3.405033 2.111093 3.498945 4.799534 17 C 2.512547 1.343577 2.445905 2.931658 3.250913 18 H 3.498924 2.111099 3.405033 4.017595 4.152245 19 C 4.615825 4.267658 3.426240 4.214654 4.693480 20 C 4.214824 3.425576 4.268014 4.614968 4.094737 21 O 5.445216 5.174390 3.734762 4.757994 5.631394 22 O 4.757808 3.733984 5.174763 5.444297 4.614145 23 O 4.809073 4.043999 4.044699 4.808712 4.903563 6 7 8 9 10 6 H 0.000000 7 H 2.888230 0.000000 8 H 2.297383 1.736381 0.000000 9 C 4.528328 3.569038 4.854564 0.000000 10 H 4.267938 3.655844 4.945254 1.081570 0.000000 11 C 4.855895 3.105376 4.527228 1.337384 2.193550 12 H 4.947156 2.657810 4.266436 2.193548 2.723125 13 H 4.241864 2.525758 2.537316 4.458057 5.073602 14 H 2.537813 4.246414 4.243092 3.625351 3.470052 15 C 3.678149 3.250181 3.190092 3.664780 4.324240 16 H 4.739144 4.151578 4.090135 4.266820 5.077066 17 C 3.189211 3.735048 3.679524 3.387209 3.836136 18 H 4.089343 4.798149 4.740740 3.854781 4.355333 19 C 5.696744 4.092968 5.219050 2.289958 3.355143 20 C 5.219279 4.690495 5.696225 1.486895 2.254154 21 O 6.490487 4.613196 5.639502 3.457321 4.499762 22 O 5.639434 5.628307 6.490115 2.438285 2.831069 23 O 5.847733 4.901351 5.847746 2.323799 3.345578 11 12 13 14 15 11 C 0.000000 12 H 1.081568 0.000000 13 H 3.625725 3.470064 0.000000 14 H 4.457915 5.073877 5.031548 0.000000 15 C 3.387356 3.836069 2.110766 3.437158 0.000000 16 H 3.855141 4.355271 2.436280 4.302237 1.086733 17 C 3.664512 4.324066 3.437162 2.110768 1.462518 18 H 4.266130 5.076488 4.302225 2.436297 2.199041 19 C 1.486884 2.254138 3.649364 4.972049 3.181452 20 C 2.289959 3.355143 4.972753 3.648215 3.666036 21 O 2.438273 2.831046 3.617490 5.973248 3.585219 22 O 3.457321 4.499761 5.973973 3.616056 4.407600 23 O 2.323795 3.345571 4.513481 4.512269 3.360645 16 17 18 19 20 16 H 0.000000 17 C 2.199040 0.000000 18 H 2.498970 1.086733 0.000000 19 C 3.214275 3.665424 3.998978 0.000000 20 C 4.000266 3.181162 3.213642 2.267912 0.000000 21 O 3.324882 4.406821 4.719396 1.199141 3.409689 22 O 4.720967 3.585138 3.324664 3.409687 1.199141 23 O 3.336107 3.360031 3.334789 1.395569 1.395567 21 22 23 21 O 0.000000 22 O 4.492251 0.000000 23 O 2.276668 2.276664 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1466856 0.7219769 0.5822305 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 781.6883485342 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.49D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000303 0.000000 -0.000050 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.707102187 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.05D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.31D-02 3.95D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.29D-04 2.62D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.16D-07 1.25D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 9.67D-10 3.32D-06. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.27D-13 1.10D-07. 8 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.79D-16 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000796882 0.000003352 -0.000402785 2 6 -0.000800621 0.000018226 -0.000404055 3 6 -0.000804946 -0.000017970 -0.000406752 4 6 -0.000788508 -0.000002738 -0.000394869 5 1 -0.000059112 -0.000003269 -0.000036371 6 1 -0.000066880 0.000001276 -0.000025993 7 1 -0.000056325 0.000004464 -0.000036166 8 1 -0.000065787 -0.000002119 -0.000023125 9 6 0.001291523 0.000009750 0.000792100 10 1 0.000147703 -0.000006482 0.000081678 11 6 0.001292733 -0.000010875 0.000792321 12 1 0.000147847 0.000006371 0.000081679 13 1 -0.000081621 0.000000368 -0.000043711 14 1 -0.000080909 -0.000000226 -0.000043201 15 6 -0.000477573 -0.000012274 -0.000125958 16 1 -0.000031759 -0.000000086 -0.000003875 17 6 -0.000473417 0.000012420 -0.000123059 18 1 -0.000030984 0.000000036 -0.000003192 19 6 0.000523509 -0.000011446 0.000224572 20 6 0.000522372 0.000011125 0.000224674 21 8 0.000240101 0.000024350 -0.000056501 22 8 0.000237904 -0.000024389 -0.000055714 23 8 0.000211633 0.000000138 -0.000011698 ------------------------------------------------------------------- Cartesian Forces: Max 0.001292733 RMS 0.000364782 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000045 at pt 37 Maximum DWI gradient std dev = 0.004871375 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 7.42817 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.641780 0.780256 0.502812 2 6 0 -1.760932 1.428220 -0.539586 3 6 0 -1.761521 -1.428485 -0.539006 4 6 0 -2.641088 -0.779754 0.503998 5 1 0 -2.356938 1.159205 1.493979 6 1 0 -3.666591 1.148763 0.353668 7 1 0 -2.353895 -1.156980 1.495156 8 1 0 -3.665861 -1.149359 0.357487 9 6 0 0.737269 0.668541 1.428525 10 1 0 0.259010 1.361306 2.107686 11 6 0 0.737510 -0.668700 1.428485 12 1 0 0.259492 -1.361674 2.107600 13 1 0 -1.726710 -2.516253 -0.539907 14 1 0 -1.725534 2.515968 -0.540792 15 6 0 -1.074472 -0.731899 -1.459567 16 1 0 -0.474848 -1.250282 -2.203036 17 6 0 -1.073980 0.730988 -1.459727 18 1 0 -0.473744 1.248806 -2.203096 19 6 0 1.570122 -1.133766 0.287401 20 6 0 1.569803 1.133962 0.287513 21 8 0 1.863719 -2.245949 -0.051176 22 8 0 1.863163 2.246258 -0.050897 23 8 0 2.032389 0.000199 -0.381701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510743 0.000000 3 C 2.595915 2.856705 0.000000 4 C 1.560010 2.595938 1.510743 0.000000 5 H 1.098703 2.136113 3.344202 2.195533 0.000000 6 H 1.099218 2.123095 3.326915 2.189391 1.736551 7 H 2.195565 3.342909 2.135986 1.098715 2.316187 8 H 2.189355 3.328274 2.123234 1.099196 2.886929 9 C 3.505338 3.269800 3.809547 3.790199 3.133553 10 H 3.365683 3.330570 4.344013 3.945444 2.694562 11 C 3.791562 3.809540 3.270083 3.504559 3.594598 12 H 3.947225 4.344332 3.330687 3.365047 3.684707 13 H 3.576532 3.944622 1.088326 2.222893 4.247690 14 H 2.222907 1.088324 3.944617 3.576536 2.525821 15 C 2.931551 2.446161 1.343391 2.512401 3.734223 16 H 4.017498 3.405209 2.110990 3.498860 4.797479 17 C 2.512366 1.343390 2.446173 2.931618 3.248651 18 H 3.498837 2.110997 3.405209 4.017561 4.150038 19 C 4.631414 4.282943 3.445236 4.231611 4.704822 20 C 4.231890 3.444486 4.283338 4.630420 4.107980 21 O 5.455670 5.184222 3.748145 4.769826 5.638841 22 O 4.769724 3.747275 5.184623 5.454626 4.623590 23 O 4.820654 4.056287 4.057048 4.820185 4.911992 6 7 8 9 10 6 H 0.000000 7 H 2.888359 0.000000 8 H 2.298126 1.736549 0.000000 9 C 4.558500 3.590580 4.882565 0.000000 10 H 4.304892 3.680249 4.977072 1.081626 0.000000 11 C 4.884108 3.130439 4.557164 1.337241 2.193445 12 H 4.979227 2.691984 4.303065 2.193442 2.722980 13 H 4.241928 2.526354 2.536537 4.482057 5.097872 14 H 2.537126 4.246230 4.243395 3.654668 3.505152 15 C 3.680188 3.247769 3.192374 3.685745 4.345684 16 H 4.741241 4.149234 4.092557 4.282446 5.093256 17 C 3.191327 3.732820 3.681823 3.409769 3.860129 18 H 4.091616 4.795815 4.743142 3.871943 4.374063 19 C 5.712923 4.105743 5.236476 2.290004 3.355270 20 C 5.236833 4.701301 5.712323 1.487158 2.254527 21 O 6.501715 4.622258 5.652059 3.457261 4.499785 22 O 5.652110 5.635237 6.501316 2.438344 2.831242 23 O 5.859893 4.909292 5.859859 2.323991 3.345823 11 12 13 14 15 11 C 0.000000 12 H 1.081624 0.000000 13 H 3.655188 3.505331 0.000000 14 H 4.481824 5.098080 5.032222 0.000000 15 C 3.410002 3.860150 2.110713 3.437538 0.000000 16 H 3.872465 4.374156 2.436358 4.302547 1.086746 17 C 3.685429 4.345481 3.437543 2.110715 1.462887 18 H 4.281629 5.092577 4.302533 2.436377 2.199296 19 C 1.487146 2.254511 3.669443 4.986763 3.194882 20 C 2.290005 3.355270 4.987554 3.668143 3.677760 21 O 2.438331 2.831219 3.633608 5.983169 3.592893 22 O 3.457261 4.499783 5.983965 3.632008 4.414009 23 O 2.323986 3.345816 4.526411 4.525085 3.369028 16 17 18 19 20 16 H 0.000000 17 C 2.199294 0.000000 18 H 2.499088 1.086746 0.000000 19 C 3.224554 3.677096 4.007070 0.000000 20 C 4.008497 3.194499 3.223726 2.267728 0.000000 21 O 3.330278 4.413190 4.723114 1.199077 3.409530 22 O 4.724806 3.592722 3.329866 3.409528 1.199077 23 O 3.341736 3.368341 3.340241 1.395444 1.395440 21 22 23 21 O 0.000000 22 O 4.492207 0.000000 23 O 2.276593 2.276588 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1449695 0.7163731 0.5789954 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 780.4437661405 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.52D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000315 0.000000 -0.000055 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.707340398 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.05D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.37D-02 4.96D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.39D-04 2.65D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.26D-07 1.35D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 9.90D-10 3.44D-06. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.50D-13 1.18D-07. 8 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.07D-16 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000720138 0.000002315 -0.000357421 2 6 -0.000706077 0.000013443 -0.000344199 3 6 -0.000711295 -0.000013149 -0.000347504 4 6 -0.000710048 -0.000001569 -0.000347962 5 1 -0.000056451 -0.000002281 -0.000031850 6 1 -0.000060518 0.000000875 -0.000025276 7 1 -0.000053038 0.000003710 -0.000031550 8 1 -0.000059256 -0.000001889 -0.000021853 9 6 0.001134890 0.000010576 0.000673728 10 1 0.000131500 -0.000006555 0.000068539 11 6 0.001136136 -0.000011840 0.000673943 12 1 0.000131668 0.000006428 0.000068537 13 1 -0.000071154 0.000000382 -0.000037100 14 1 -0.000070297 -0.000000203 -0.000036478 15 6 -0.000433215 -0.000010101 -0.000106435 16 1 -0.000028888 -0.000000004 -0.000002776 17 6 -0.000428223 0.000010206 -0.000102964 18 1 -0.000027975 -0.000000067 -0.000001944 19 6 0.000468882 -0.000010503 0.000195073 20 6 0.000467628 0.000010143 0.000195189 21 8 0.000240166 0.000022409 -0.000032921 22 8 0.000237746 -0.000022468 -0.000032074 23 8 0.000187957 0.000000142 -0.000014702 ------------------------------------------------------------------- Cartesian Forces: Max 0.001136136 RMS 0.000321647 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 37 Maximum DWI gradient std dev = 0.005366183 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 7.70330 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.652715 0.780284 0.497431 2 6 0 -1.771546 1.428457 -0.544574 3 6 0 -1.772226 -1.428715 -0.544053 4 6 0 -2.651840 -0.779766 0.498784 5 1 0 -2.367109 1.158900 1.488599 6 1 0 -3.677556 1.148975 0.348950 7 1 0 -2.363327 -1.156387 1.489887 8 1 0 -3.676619 -1.149817 0.353497 9 6 0 0.754078 0.668465 1.438648 10 1 0 0.280684 1.361232 2.121284 11 6 0 0.754340 -0.668647 1.438610 12 1 0 0.281203 -1.361632 2.121202 13 1 0 -1.739447 -2.516551 -0.546313 14 1 0 -1.738082 2.516272 -0.547067 15 6 0 -1.080979 -0.732067 -1.461166 16 1 0 -0.479966 -1.250336 -2.203612 17 6 0 -1.080397 0.731159 -1.461264 18 1 0 -0.478650 1.248853 -2.203515 19 6 0 1.577208 -1.133679 0.290159 20 6 0 1.576869 1.133869 0.290273 21 8 0 1.866673 -2.245923 -0.051543 22 8 0 1.866086 2.246232 -0.051254 23 8 0 2.034714 0.000201 -0.382112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510749 0.000000 3 C 2.596079 2.857172 0.000000 4 C 1.560051 2.596105 1.510749 0.000000 5 H 1.098788 2.135685 3.343846 2.195274 0.000000 6 H 1.099217 2.123527 3.327494 2.189654 1.736712 7 H 2.195315 3.342253 2.135527 1.098803 2.315290 8 H 2.189609 3.329164 2.123697 1.099190 2.886771 9 C 3.536189 3.299929 3.835555 3.818507 3.159878 10 H 3.402826 3.364961 4.370613 3.976943 2.729841 11 C 3.820111 3.835488 3.300332 3.535206 3.617440 12 H 3.978984 4.370896 3.365212 3.401992 3.710367 13 H 3.576672 3.945140 1.088333 2.222862 4.247796 14 H 2.222877 1.088332 3.945135 3.576677 2.526276 15 C 2.931495 2.446404 1.343219 2.512227 3.732426 16 H 4.017448 3.405366 2.110898 3.498774 4.795638 17 C 2.512187 1.343217 2.446417 2.931572 3.246580 18 H 3.498747 2.110906 3.405367 4.017520 4.148021 19 C 4.647415 4.298311 3.464342 4.248956 4.716971 20 C 4.249391 3.463472 4.298765 4.646230 4.122084 21 O 5.466642 5.194304 3.761912 4.782200 5.647103 22 O 4.782220 3.760916 5.194747 5.465424 4.633938 23 O 4.832610 4.068652 4.069499 4.831989 4.921198 6 7 8 9 10 6 H 0.000000 7 H 2.888534 0.000000 8 H 2.298797 1.736710 0.000000 9 C 4.588868 3.612607 4.910680 0.000000 10 H 4.342105 3.705113 5.009060 1.081675 0.000000 11 C 4.912516 3.156005 4.587199 1.337113 2.193355 12 H 5.011566 2.726578 4.339816 2.193350 2.722864 13 H 4.241916 2.526933 2.535795 4.505782 5.121934 14 H 2.536514 4.246002 4.243719 3.683519 3.539721 15 C 3.681990 3.245486 3.194505 3.706461 4.366918 16 H 4.743084 4.147025 4.094814 4.297757 5.109168 17 C 3.193223 3.730688 3.683992 3.432014 3.883836 18 H 4.093660 4.793580 4.745412 3.888679 4.392391 19 C 5.729442 4.119185 5.254234 2.290042 3.355380 20 C 5.254774 4.712695 5.728731 1.487397 2.254859 21 O 6.513387 4.632063 5.665121 3.457195 4.499790 22 O 5.665342 5.642771 6.512953 2.438384 2.831368 23 O 5.872321 4.917809 5.872222 2.324171 3.346045 11 12 13 14 15 11 C 0.000000 12 H 1.081673 0.000000 13 H 3.684243 3.540128 0.000000 14 H 4.505418 5.122041 5.032823 0.000000 15 C 3.432364 3.883974 2.110668 3.437887 0.000000 16 H 3.889429 4.392696 2.436439 4.302828 1.086759 17 C 3.706075 4.366668 3.437892 2.110671 1.463226 18 H 4.296761 5.108345 4.302813 2.436460 2.199529 19 C 1.487382 2.254841 3.689475 5.001423 3.208488 20 C 2.290043 3.355380 5.002340 3.687964 3.689637 21 O 2.438369 2.831344 3.649951 5.993188 3.601035 22 O 3.457195 4.499788 5.994085 3.648120 4.420782 23 O 2.324165 3.346037 4.539306 4.537820 3.377591 16 17 18 19 20 16 H 0.000000 17 C 2.199527 0.000000 18 H 2.499189 1.086758 0.000000 19 C 3.234883 3.688898 4.015149 0.000000 20 C 4.016773 3.207978 3.233784 2.267548 0.000000 21 O 3.336062 4.419904 4.727048 1.199015 3.409372 22 O 4.728910 3.600742 3.335383 3.409371 1.199015 23 O 3.347435 3.376802 3.345690 1.395329 1.395323 21 22 23 21 O 0.000000 22 O 4.492155 0.000000 23 O 2.276529 2.276523 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1433764 0.7107513 0.5757016 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.2035765324 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.56D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000332 0.000000 -0.000061 Rot= 1.000000 0.000001 -0.000008 -0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.707549384 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.05D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.42D-02 5.33D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.47D-04 2.67D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.35D-07 1.42D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.01D-09 3.68D-06. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.70D-13 1.20D-07. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.41D-16 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 391 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000646710 0.000001585 -0.000313645 2 6 -0.000616824 0.000009120 -0.000288800 3 6 -0.000623337 -0.000008769 -0.000293008 4 6 -0.000633842 -0.000000608 -0.000301659 5 1 -0.000053792 -0.000001367 -0.000027722 6 1 -0.000054335 0.000000426 -0.000024266 7 1 -0.000049380 0.000003167 -0.000027254 8 1 -0.000052801 -0.000001735 -0.000019947 9 6 0.000984912 0.000011091 0.000563361 10 1 0.000115195 -0.000006479 0.000056392 11 6 0.000986206 -0.000012584 0.000563561 12 1 0.000115398 0.000006333 0.000056381 13 1 -0.000061735 0.000000486 -0.000031173 14 1 -0.000060660 -0.000000266 -0.000030387 15 6 -0.000388714 -0.000008334 -0.000086415 16 1 -0.000026064 0.000000062 -0.000001625 17 6 -0.000382482 0.000008422 -0.000082029 18 1 -0.000024936 -0.000000167 -0.000000567 19 6 0.000416765 -0.000009813 0.000166797 20 6 0.000415363 0.000009384 0.000166947 21 8 0.000236776 0.000020412 -0.000015632 22 8 0.000234060 -0.000020507 -0.000014669 23 8 0.000170939 0.000000144 -0.000014641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000986206 RMS 0.000280745 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 45 Maximum DWI gradient std dev = 0.005915629 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 7.97843 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.664018 0.780312 0.492009 2 6 0 -1.782192 1.428668 -0.549329 3 6 0 -1.783008 -1.428915 -0.548898 4 6 0 -2.662862 -0.779770 0.493617 5 1 0 -2.378163 1.158714 1.483273 6 1 0 -3.688853 1.149086 0.343679 7 1 0 -2.373257 -1.155763 1.484731 8 1 0 -3.687601 -1.150304 0.349329 9 6 0 0.770759 0.668393 1.448341 10 1 0 0.302230 1.361164 2.134387 11 6 0 0.771049 -0.668607 1.448307 12 1 0 0.302799 -1.361607 2.134310 13 1 0 -1.752137 -2.516812 -0.552439 14 1 0 -1.750492 2.516540 -0.552997 15 6 0 -1.087661 -0.732222 -1.462636 16 1 0 -0.485229 -1.250386 -2.204024 17 6 0 -1.086946 0.731316 -1.462640 18 1 0 -0.483597 1.248894 -2.203691 19 6 0 1.584445 -1.133597 0.292836 20 6 0 1.584080 1.133778 0.292953 21 8 0 1.870000 -2.245895 -0.051765 22 8 0 1.869373 2.246202 -0.051460 23 8 0 2.037194 0.000204 -0.382566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510751 0.000000 3 C 2.596219 2.857584 0.000000 4 C 1.560083 2.596250 1.510751 0.000000 5 H 1.098865 2.135305 3.343613 2.195037 0.000000 6 H 1.099218 2.123908 3.327916 2.189891 1.736857 7 H 2.195091 3.341563 2.135100 1.098886 2.314482 8 H 2.189831 3.330055 2.124126 1.099184 2.886523 9 C 3.567183 3.329604 3.861268 3.846872 3.187060 10 H 3.439974 3.398779 4.396905 4.008428 2.765763 11 C 3.848839 3.861108 3.330181 3.565885 3.641135 12 H 4.010857 4.397129 3.399224 3.438830 3.736767 13 H 3.576790 3.945596 1.088341 2.222829 4.248002 14 H 2.222848 1.088339 3.945591 3.576797 2.526669 15 C 2.931433 2.446620 1.343059 2.512060 3.730873 16 H 4.017394 3.405505 2.110816 3.498690 4.794071 17 C 2.512013 1.343058 2.446636 2.931524 3.244736 18 H 3.498658 2.110825 3.405506 4.017479 4.146229 19 C 4.663921 4.313779 3.483600 4.266746 4.730126 20 C 4.267423 3.482554 4.314324 4.662450 4.137252 21 O 5.478225 5.204661 3.776118 4.795185 5.656376 22 O 4.795397 3.774939 5.205172 5.476747 4.645385 23 O 4.845085 4.081180 4.082155 4.844232 4.931418 6 7 8 9 10 6 H 0.000000 7 H 2.888792 0.000000 8 H 2.299397 1.736856 0.000000 9 C 4.619468 3.635066 4.938873 0.000000 10 H 4.379538 3.730309 5.041097 1.081717 0.000000 11 C 4.941147 3.182030 4.617288 1.337000 2.193278 12 H 5.044127 2.761449 4.376540 2.193271 2.722771 13 H 4.241780 2.527511 2.535064 4.529201 5.145694 14 H 2.535981 4.245701 4.244093 3.711834 3.573597 15 C 3.683516 3.243320 3.196514 3.726827 4.387783 16 H 4.744624 4.144939 4.096927 4.312655 5.124656 17 C 3.194877 3.728627 3.686073 3.453815 3.907060 18 H 4.095451 4.791414 4.747600 3.904834 4.410108 19 C 5.746381 4.133341 5.272375 2.290075 3.355476 20 C 5.273199 4.724706 5.745505 1.487614 2.255155 21 O 6.525574 4.642676 5.678744 3.457126 4.499782 22 O 5.679232 5.650943 6.525093 2.438409 2.831459 23 O 5.885149 4.926981 5.884949 2.324340 3.346247 11 12 13 14 15 11 C 0.000000 12 H 1.081715 0.000000 13 H 3.712859 3.574337 0.000000 14 H 4.528636 5.145643 5.033352 0.000000 15 C 3.454336 3.907368 2.110628 3.438203 0.000000 16 H 3.905922 4.410725 2.436518 4.303082 1.086772 17 C 3.726331 4.387455 3.438209 2.110632 1.463538 18 H 4.311384 5.123610 4.303065 2.436543 2.199744 19 C 1.487596 2.255134 3.709522 5.016048 3.222256 20 C 2.290077 3.355476 5.017155 3.707699 3.701654 21 O 2.438390 2.831432 3.666600 6.003331 3.609643 22 O 3.457126 4.499781 6.004383 3.664430 4.427920 23 O 2.324333 3.346239 4.552281 4.550556 3.386402 16 17 18 19 20 16 H 0.000000 17 C 2.199740 0.000000 18 H 2.499281 1.086772 0.000000 19 C 3.245227 3.700801 4.023146 0.000000 20 C 4.025068 3.221561 3.243727 2.267376 0.000000 21 O 3.342209 4.426950 4.731147 1.198957 3.409219 22 O 4.733266 3.609173 3.341136 3.409218 1.198957 23 O 3.353253 3.385459 3.351135 1.395226 1.395217 21 22 23 21 O 0.000000 22 O 4.492097 0.000000 23 O 2.276476 2.276467 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1419252 0.7051058 0.5723409 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 777.9672115115 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.59D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000354 0.000000 -0.000067 Rot= 1.000000 0.000001 -0.000012 -0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.707730740 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.04D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.46D-02 5.53D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.54D-04 2.69D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.43D-07 1.46D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.03D-09 3.91D-06. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.89D-13 1.21D-07. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.65D-16 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 390 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000578830 0.000001256 -0.000273629 2 6 -0.000532373 0.000005294 -0.000236903 3 6 -0.000540890 -0.000004822 -0.000242578 4 6 -0.000561263 0.000000079 -0.000257409 5 1 -0.000051552 -0.000000477 -0.000024105 6 1 -0.000048480 -0.000000125 -0.000023549 7 1 -0.000045475 0.000002891 -0.000023302 8 1 -0.000046520 -0.000001702 -0.000017719 9 6 0.000842775 0.000011110 0.000461906 10 1 0.000099236 -0.000006230 0.000045396 11 6 0.000844186 -0.000012983 0.000462117 12 1 0.000099478 0.000006052 0.000045370 13 1 -0.000053087 0.000000623 -0.000025760 14 1 -0.000051670 -0.000000322 -0.000024708 15 6 -0.000344362 -0.000006932 -0.000066393 16 1 -0.000023183 0.000000099 -0.000000428 17 6 -0.000336105 0.000007023 -0.000060524 18 1 -0.000021710 -0.000000257 0.000001015 19 6 0.000367360 -0.000009040 0.000139827 20 6 0.000365723 0.000008487 0.000140044 21 8 0.000230138 0.000018234 -0.000003898 22 8 0.000226991 -0.000018405 -0.000002707 23 8 0.000159614 0.000000144 -0.000012064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000844186 RMS 0.000242386 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 16 Maximum DWI gradient std dev = 0.006479629 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 8.25356 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.675813 0.780343 0.486491 2 6 0 -1.792853 1.428853 -0.553789 3 6 0 -1.793884 -1.429082 -0.553503 4 6 0 -2.674191 -0.779762 0.488518 5 1 0 -2.390446 1.158719 1.477980 6 1 0 -3.700600 1.149032 0.337583 7 1 0 -2.383684 -1.155046 1.479723 8 1 0 -3.698827 -1.150877 0.345048 9 6 0 0.787253 0.668320 1.457542 10 1 0 0.323515 1.361095 2.146891 11 6 0 0.787582 -0.668582 1.457511 12 1 0 0.324155 -1.361602 2.146819 13 1 0 -1.764809 -2.517033 -0.558253 14 1 0 -1.762719 2.516773 -0.558494 15 6 0 -1.094497 -0.732361 -1.463916 16 1 0 -0.490606 -1.250437 -2.204197 17 6 0 -1.093569 0.731462 -1.463767 18 1 0 -0.488463 1.248930 -2.203480 19 6 0 1.591857 -1.133522 0.295409 20 6 0 1.591455 1.133689 0.295530 21 8 0 1.873733 -2.245866 -0.051872 22 8 0 1.873050 2.246169 -0.051544 23 8 0 2.039922 0.000207 -0.383039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510749 0.000000 3 C 2.596333 2.857935 0.000000 4 C 1.560107 2.596370 1.510750 0.000000 5 H 1.098933 2.134988 3.343579 2.194824 0.000000 6 H 1.099224 2.124228 3.328104 2.190102 1.736980 7 H 2.194899 3.340776 2.134705 1.098962 2.313776 8 H 2.190017 3.331014 2.124523 1.099177 2.886110 9 C 3.598376 3.358691 3.886600 3.875247 3.215381 10 H 3.477092 3.431803 4.422736 4.039766 2.802496 11 C 3.877804 3.886283 3.359539 3.596551 3.665966 12 H 4.042824 4.422854 3.432547 3.475425 3.764097 13 H 3.576885 3.945987 1.088349 2.222794 4.248390 14 H 2.222818 1.088347 3.945981 3.576892 2.526969 15 C 2.931368 2.446809 1.342913 2.511907 3.729667 16 H 4.017337 3.405626 2.110744 3.498613 4.792896 17 C 2.511849 1.342912 2.446829 2.931481 3.243195 18 H 3.498573 2.110755 3.405627 4.017443 4.144734 19 C 4.681068 4.329337 3.503034 4.285043 4.744637 20 C 4.286128 3.501714 4.330031 4.679132 4.153836 21 O 5.490550 5.215298 3.790802 4.808856 5.666998 22 O 4.809395 3.789340 5.215922 5.488654 4.658260 23 O 4.858276 4.093940 4.095118 4.857039 4.943046 6 7 8 9 10 6 H 0.000000 7 H 2.889209 0.000000 8 H 2.299923 1.736981 0.000000 9 C 4.650399 3.657868 4.967095 0.000000 10 H 4.417246 3.755663 5.073054 1.081754 0.000000 11 C 4.970084 3.208438 4.647370 1.336902 2.193215 12 H 5.076935 2.796440 4.413068 2.193205 2.722697 13 H 4.241443 2.528113 2.534316 4.552243 5.169021 14 H 2.535557 4.245253 4.244592 3.739456 3.606531 15 C 3.684673 3.241246 3.198443 3.746706 4.408088 16 H 4.745752 4.142959 4.098932 4.326994 5.139538 17 C 3.196222 3.726585 3.688140 3.474985 3.929556 18 H 4.096926 4.789253 4.749790 3.920158 4.426919 19 C 5.763847 4.148251 5.290945 2.290104 3.355561 20 C 5.292244 4.737336 5.762706 1.487811 2.255421 21 O 6.538364 4.654167 5.692976 3.457058 4.499767 22 O 5.693918 5.659755 6.537815 2.438422 2.831525 23 O 5.898533 4.936880 5.898165 2.324498 3.346433 11 12 13 14 15 11 C 0.000000 12 H 1.081752 0.000000 13 H 3.740959 3.607798 0.000000 14 H 4.551350 5.168709 5.033806 0.000000 15 C 3.475777 3.930130 2.110592 3.438485 0.000000 16 H 3.921788 4.428039 2.436594 4.303310 1.086786 17 C 3.746026 4.407628 3.438493 2.110596 1.463823 18 H 4.325274 5.138124 4.303290 2.436623 2.199942 19 C 1.487786 2.255394 3.729617 5.030604 3.236148 20 C 2.290107 3.355562 5.032020 3.727299 3.713776 21 O 2.438398 2.831493 3.683605 6.013583 3.618696 22 O 3.457059 4.499765 6.014887 3.680902 4.435400 23 O 2.324491 3.346425 4.565433 4.563329 3.395517 16 17 18 19 20 16 H 0.000000 17 C 2.199937 0.000000 18 H 2.499368 1.086785 0.000000 19 C 3.255511 3.712732 4.030912 0.000000 20 C 4.033320 3.235161 3.253366 2.267211 0.000000 21 O 3.348654 4.434277 4.735292 1.198902 3.409070 22 O 4.737830 3.617947 3.346948 3.409070 1.198903 23 O 3.359211 3.394330 3.356493 1.395133 1.395120 21 22 23 21 O 0.000000 22 O 4.492035 0.000000 23 O 2.276430 2.276418 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1406427 0.6994341 0.5689055 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 776.7352018151 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.62D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000381 0.000001 -0.000074 Rot= 1.000000 0.000002 -0.000016 -0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.707886447 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.04D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.50D-02 5.68D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.61D-04 2.71D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.51D-07 1.49D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.05D-09 4.10D-06. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.07D-13 1.22D-07. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.92D-16 3.31D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 390 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000518981 0.000001465 -0.000239750 2 6 -0.000453214 0.000002203 -0.000188744 3 6 -0.000465071 -0.000001496 -0.000196988 4 6 -0.000493163 0.000000554 -0.000216135 5 1 -0.000050216 0.000000471 -0.000021267 6 1 -0.000043097 -0.000000899 -0.000023678 7 1 -0.000041225 0.000002975 -0.000019732 8 1 -0.000040522 -0.000001889 -0.000015208 9 6 0.000711245 0.000010274 0.000371102 10 1 0.000084120 -0.000005848 0.000035682 11 6 0.000712898 -0.000012801 0.000371362 12 1 0.000084421 0.000005611 0.000035631 13 1 -0.000045232 0.000000769 -0.000020883 14 1 -0.000043238 -0.000000326 -0.000019370 15 6 -0.000300701 -0.000005838 -0.000046826 16 1 -0.000020266 0.000000114 0.000000848 17 6 -0.000288947 0.000005993 -0.000038356 18 1 -0.000018213 -0.000000369 0.000002986 19 6 0.000321131 -0.000008340 0.000114759 20 6 0.000319088 0.000007551 0.000115097 21 8 0.000220411 0.000016006 0.000003009 22 8 0.000216576 -0.000016317 0.000004629 23 8 0.000152194 0.000000136 -0.000008170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000712898 RMS 0.000207222 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 16 Maximum DWI gradient std dev = 0.007079843 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 8.52867 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.688293 0.780383 0.480749 2 6 0 -1.803467 1.429012 -0.557864 3 6 0 -1.804869 -1.429212 -0.557833 4 6 0 -2.685832 -0.779737 0.483532 5 1 0 -2.404561 1.159066 1.472652 6 1 0 -3.712983 1.148684 0.330127 7 1 0 -2.394467 -1.154097 1.474913 8 1 0 -3.710271 -1.151665 0.340843 9 6 0 0.803482 0.668239 1.466184 10 1 0 0.344387 1.361012 2.158689 11 6 0 0.803872 -0.668580 1.466157 12 1 0 0.345138 -1.361627 2.158622 13 1 0 -1.777499 -2.517210 -0.563731 14 1 0 -1.774636 2.516972 -0.563413 15 6 0 -1.101447 -0.732484 -1.464930 16 1 0 -0.496041 -1.250491 -2.204040 17 6 0 -1.100145 0.731597 -1.464509 18 1 0 -0.492999 1.248963 -2.202641 19 6 0 1.599457 -1.133458 0.297852 20 6 0 1.599001 1.133598 0.297981 21 8 0 1.877894 -2.245838 -0.051903 22 8 0 1.877128 2.246132 -0.051535 23 8 0 2.042984 0.000212 -0.383506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510747 0.000000 3 C 2.596420 2.858225 0.000000 4 C 1.560124 2.596468 1.510747 0.000000 5 H 1.098989 2.134756 3.343902 2.194636 0.000000 6 H 1.099237 2.124468 3.327900 2.190292 1.737077 7 H 2.194745 3.339748 2.134332 1.099034 2.313186 8 H 2.190164 3.332187 2.124902 1.099166 2.885367 9 C 3.629897 3.386994 3.911450 3.903530 3.245380 10 H 3.514223 3.463749 4.447937 4.070772 2.840448 11 C 3.907139 3.910853 3.388308 3.627112 3.692476 12 H 4.074943 4.447861 3.465000 3.511595 3.792795 13 H 3.576954 3.946312 1.088358 2.222755 4.249125 14 H 2.222788 1.088356 3.946304 3.576963 2.527108 15 C 2.931298 2.446970 1.342779 2.511775 3.729001 16 H 4.017277 3.405730 2.110680 3.498548 4.792336 17 C 2.511697 1.342779 2.446997 2.931450 3.242090 18 H 3.498495 2.110695 3.405733 4.017420 4.143661 19 C 4.699046 4.344927 3.522656 4.303870 4.761090 20 C 4.305700 3.520870 4.345888 4.696283 4.172410 21 O 5.503798 5.226178 3.805993 4.823250 5.679530 22 O 4.824398 3.804055 5.227006 5.501162 4.673085 23 O 4.872432 4.106952 4.108481 4.870501 4.956706 6 7 8 9 10 6 H 0.000000 7 H 2.889952 0.000000 8 H 2.300376 1.737084 0.000000 9 C 4.681870 3.680741 4.995238 0.000000 10 H 4.455443 3.780826 5.104739 1.081788 0.000000 11 C 4.999499 3.234992 4.677306 1.336819 2.193164 12 H 5.110127 2.831247 4.449128 2.193149 2.722639 13 H 4.240738 2.528794 2.533491 4.574833 5.191779 14 H 2.535313 4.244492 4.245381 3.766135 3.638178 15 C 3.685260 3.239188 3.200389 3.765927 4.427615 16 H 4.746236 4.141016 4.100911 4.340603 5.153608 17 C 3.197124 3.724422 3.690356 3.495250 3.951000 18 H 4.097958 4.786928 4.752175 3.934257 4.442405 19 C 5.781974 4.163811 5.309933 2.290128 3.355636 20 C 5.312102 4.750421 5.780366 1.487988 2.255661 21 O 6.551842 4.666490 5.707806 3.456992 4.499747 22 O 5.709588 5.669050 6.551184 2.438429 2.831576 23 O 5.912649 4.947436 5.911975 2.324647 3.346605 11 12 13 14 15 11 C 0.000000 12 H 1.081785 0.000000 13 H 3.768469 3.640352 0.000000 14 H 4.573358 5.190997 5.034183 0.000000 15 C 3.496512 3.952032 2.110557 3.438732 0.000000 16 H 3.936845 4.444407 2.436663 4.303516 1.086799 17 C 3.764915 4.426907 3.438743 2.110563 1.464081 18 H 4.338079 5.151531 4.303490 2.436700 2.200127 19 C 1.487953 2.255625 3.749790 5.044990 3.250087 20 C 2.290133 3.355638 5.046949 3.746618 3.725927 21 O 2.438396 2.831535 3.701015 6.023868 3.628135 22 O 3.456995 4.499746 6.025618 3.697398 4.443169 23 O 2.324637 3.346596 4.578863 4.576099 3.404963 16 17 18 19 20 16 H 0.000000 17 C 2.200119 0.000000 18 H 2.499457 1.086799 0.000000 19 C 3.265620 3.724540 4.038164 0.000000 20 C 4.041434 3.248594 3.262343 2.267055 0.000000 21 O 3.355291 4.441767 4.739245 1.198852 3.408928 22 O 4.742529 3.626909 3.352477 3.408929 1.198853 23 O 3.365301 3.403345 3.361524 1.395052 1.395031 21 22 23 21 O 0.000000 22 O 4.491970 0.000000 23 O 2.276391 2.276373 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1395629 0.6937427 0.5653921 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 775.5103074988 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.65D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000414 0.000001 -0.000081 Rot= 1.000000 0.000004 -0.000015 -0.000002 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.708019004 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.04D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.53D-02 5.81D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.67D-04 2.73D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.58D-07 1.51D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.07D-09 4.28D-06. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.24D-13 1.21D-07. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.19D-16 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 390 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000470100 0.000002509 -0.000214652 2 6 -0.000380126 0.000000105 -0.000144791 3 6 -0.000397985 0.000001051 -0.000157941 4 6 -0.000428952 0.000001124 -0.000177382 5 1 -0.000050346 0.000001569 -0.000019801 6 1 -0.000038010 -0.000002248 -0.000025282 7 1 -0.000036027 0.000003634 -0.000016500 8 1 -0.000034716 -0.000002466 -0.000011963 9 6 0.000593186 0.000008310 0.000292741 10 1 0.000070299 -0.000005392 0.000027398 11 6 0.000595353 -0.000012077 0.000293100 12 1 0.000070671 0.000005053 0.000027282 13 1 -0.000038401 0.000000915 -0.000016744 14 1 -0.000035348 -0.000000247 -0.000014374 15 6 -0.000258974 -0.000005001 -0.000028520 16 1 -0.000017480 0.000000103 0.000002103 17 6 -0.000240795 0.000005353 -0.000015117 18 1 -0.000014395 -0.000000574 0.000005580 19 6 0.000278840 -0.000007860 0.000092201 20 6 0.000276042 0.000006481 0.000092777 21 8 0.000207914 0.000013861 0.000005860 22 8 0.000202890 -0.000014331 0.000008264 23 8 0.000146461 0.000000126 -0.000004239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595353 RMS 0.000175959 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 26 Maximum DWI gradient std dev = 0.007709019 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27509 NET REACTION COORDINATE UP TO THIS POINT = 8.80377 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.701762 0.780445 0.474529 2 6 0 -1.813895 1.429157 -0.561431 3 6 0 -1.816003 -1.429298 -0.561892 4 6 0 -2.697657 -0.779678 0.478793 5 1 0 -2.421587 1.160085 1.467123 6 1 0 -3.726303 1.147742 0.320276 7 1 0 -2.404978 -1.152582 1.470416 8 1 0 -3.721756 -1.152956 0.337347 9 6 0 0.819344 0.668130 1.474208 10 1 0 0.364670 1.360891 2.169682 11 6 0 0.819839 -0.668618 1.474186 12 1 0 0.365606 -1.361703 2.169618 13 1 0 -1.790326 -2.517339 -0.568933 14 1 0 -1.785987 2.517147 -0.567534 15 6 0 -1.108460 -0.732586 -1.465612 16 1 0 -0.501522 -1.250554 -2.203514 17 6 0 -1.106438 0.731727 -1.464664 18 1 0 -0.496744 1.248990 -2.200786 19 6 0 1.607237 -1.133411 0.300133 20 6 0 1.606690 1.133500 0.300279 21 8 0 1.882480 -2.245815 -0.051908 22 8 0 1.881577 2.246089 -0.051465 23 8 0 2.046435 0.000217 -0.383955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510743 0.000000 3 C 2.596478 2.858455 0.000000 4 C 1.560135 2.596546 1.510743 0.000000 5 H 1.099030 2.134647 3.344926 2.194468 0.000000 6 H 1.099266 2.124596 3.326950 2.190477 1.737152 7 H 2.194645 3.338136 2.133949 1.099106 2.312729 8 H 2.190262 3.333923 2.125297 1.099146 2.883920 9 C 3.661989 3.414225 3.935728 3.931450 3.278063 10 H 3.551544 3.494249 4.472357 4.101096 2.880475 11 C 3.937102 3.934584 3.416418 3.657311 3.721699 12 H 4.107417 4.471885 3.496446 3.547002 3.823788 13 H 3.576998 3.946574 1.088367 2.222712 4.250584 14 H 2.222762 1.088365 3.946563 3.577010 2.526941 15 C 2.931216 2.447104 1.342660 2.511669 3.729268 16 H 4.017204 3.405820 2.110624 3.498501 4.792849 17 C 2.511554 1.342660 2.447143 2.931442 3.241679 18 H 3.498421 2.110648 3.405826 4.017420 4.143245 19 C 4.718128 4.360412 3.542487 4.323097 4.780524 20 C 4.326404 3.539824 4.361891 4.713759 4.193953 21 O 5.518212 5.237196 3.821723 4.838271 5.694963 22 O 4.840639 3.818895 5.238426 5.514148 4.690707 23 O 4.887855 4.120135 4.122330 4.884566 4.973429 6 7 8 9 10 6 H 0.000000 7 H 2.891403 0.000000 8 H 2.300766 1.737167 0.000000 9 C 4.714286 3.702872 5.022987 0.000000 10 H 4.494641 3.804927 5.135733 1.081818 0.000000 11 C 5.029720 3.260933 4.706705 1.336748 2.193126 12 H 5.144036 2.865092 4.484119 2.193102 2.722594 13 H 4.239283 2.529685 2.532451 4.596957 5.213894 14 H 2.535410 4.243029 4.246842 3.791480 3.668051 15 C 3.684852 3.236915 3.202607 3.784306 4.446135 16 H 4.745582 4.138902 4.103097 4.353352 5.166698 17 C 3.197307 3.721763 3.693124 3.514207 3.970954 18 H 4.098300 4.783998 4.755226 3.946526 4.455956 19 C 5.800924 4.179450 5.329159 2.290148 3.355701 20 C 5.333050 4.763284 5.798413 1.488151 2.255878 21 O 6.566065 4.679202 5.723052 3.456930 4.499726 22 O 5.726507 5.678173 6.565214 2.438437 2.831621 23 O 5.927669 4.958096 5.926391 2.324785 3.346763 11 12 13 14 15 11 C 0.000000 12 H 1.081814 0.000000 13 H 3.795401 3.671948 0.000000 14 H 4.594349 5.212181 5.034488 0.000000 15 C 3.516367 3.972853 2.110525 3.438946 0.000000 16 H 3.950964 4.459658 2.436722 4.303701 1.086813 17 C 3.782637 4.444927 3.438963 2.110533 1.464315 18 H 4.349256 5.163313 4.303666 2.436777 2.200301 19 C 1.488096 2.255824 3.770142 5.058990 3.263974 20 C 2.290157 3.355705 5.062003 3.765346 3.738005 21 O 2.438385 2.831562 3.718944 6.034014 3.637876 22 O 3.456937 4.499728 6.036630 3.713600 4.451139 23 O 2.324772 3.346752 4.592716 4.588691 3.414724 16 17 18 19 20 16 H 0.000000 17 C 2.200286 0.000000 18 H 2.499550 1.086814 0.000000 19 C 3.275490 3.735944 4.044399 0.000000 20 C 4.049351 3.261519 3.270030 2.266911 0.000000 21 O 3.362056 4.449187 4.742578 1.198806 3.408793 22 O 4.747314 3.635747 3.357111 3.408798 1.198808 23 O 3.371544 3.412278 3.365719 1.394985 1.394948 21 22 23 21 O 0.000000 22 O 4.491904 0.000000 23 O 2.276357 2.276327 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1387240 0.6880558 0.5618085 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 774.2991325073 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.69D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000448 0.000002 -0.000086 Rot= 1.000000 0.000008 -0.000008 -0.000004 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.708131417 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.03D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.56D-02 5.91D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.72D-04 2.74D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.64D-07 1.53D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.09D-09 4.44D-06. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.41D-13 1.20D-07. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.38D-16 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 390 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000437153 0.000005273 -0.000201735 2 6 -0.000312983 -0.000000863 -0.000104487 3 6 -0.000342458 0.000003109 -0.000127800 4 6 -0.000365317 0.000002367 -0.000137870 5 1 -0.000052910 0.000002733 -0.000021432 6 1 -0.000032015 -0.000005180 -0.000029353 7 1 -0.000028493 0.000005550 -0.000013632 8 1 -0.000028446 -0.000003634 -0.000006582 9 6 0.000490384 0.000005231 0.000227898 10 1 0.000058260 -0.000005012 0.000020665 11 6 0.000493673 -0.000011387 0.000228490 12 1 0.000058668 0.000004374 0.000020456 13 1 -0.000033028 0.000001198 -0.000013736 14 1 -0.000027883 -0.000000036 -0.000009630 15 6 -0.000222081 -0.000004424 -0.000013149 16 1 -0.000015199 0.000000018 0.000002885 17 6 -0.000190988 0.000005082 0.000009952 18 1 -0.000010242 -0.000001044 0.000009233 19 6 0.000241286 -0.000007471 0.000072530 20 6 0.000237062 0.000005221 0.000073628 21 8 0.000193444 0.000011574 0.000005414 22 8 0.000186067 -0.000012699 0.000009489 23 8 0.000140352 0.000000021 -0.000001235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493673 RMS 0.000149207 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000059 at pt 87 Maximum DWI gradient std dev = 0.008614319 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27504 NET REACTION COORDINATE UP TO THIS POINT = 9.07881 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.716705 0.780567 0.467325 2 6 0 -1.823811 1.429309 -0.564284 3 6 0 -1.827393 -1.429324 -0.565777 4 6 0 -2.709146 -0.779540 0.474716 5 1 0 -2.443561 1.162533 1.461016 6 1 0 -3.741064 1.145509 0.305956 7 1 0 -2.413290 -1.149696 1.466523 8 1 0 -3.732678 -1.155419 0.336385 9 6 0 0.834653 0.667949 1.481548 10 1 0 0.384101 1.360673 2.179779 11 6 0 0.835346 -0.668738 1.481530 12 1 0 0.385378 -1.361888 2.179705 13 1 0 -1.803630 -2.517410 -0.574137 14 1 0 -1.796199 2.517314 -0.570462 15 6 0 -1.115541 -0.732661 -1.465990 16 1 0 -0.507284 -1.250633 -2.202822 17 6 0 -1.112008 0.731859 -1.463928 18 1 0 -0.498856 1.248997 -2.197286 19 6 0 1.615134 -1.133399 0.302214 20 6 0 1.614417 1.133379 0.302400 21 8 0 1.887446 -2.245806 -0.051950 22 8 0 1.886290 2.246032 -0.051349 23 8 0 2.050255 0.000226 -0.384379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510743 0.000000 3 C 2.596497 2.858636 0.000000 4 C 1.560143 2.596604 1.510739 0.000000 5 H 1.099058 2.134737 3.347429 2.194305 0.000000 6 H 1.099333 2.124552 3.324428 2.190696 1.737230 7 H 2.194623 3.335105 2.133474 1.099194 2.312434 8 H 2.190293 3.337034 2.125802 1.099108 2.880889 9 C 3.695061 3.439844 3.959366 3.958213 3.315377 10 H 3.589431 3.522707 4.495871 4.129882 2.924303 11 C 3.968144 3.957053 3.443854 3.686377 3.755690 12 H 4.140686 4.494526 3.526836 3.580809 3.859030 13 H 3.577010 3.946783 1.088377 2.222665 4.253627 14 H 2.222752 1.088373 3.946765 3.577027 2.526146 15 C 2.931091 2.447209 1.342556 2.511596 3.731322 16 H 4.017088 3.405897 2.110576 3.498475 4.795440 17 C 2.511407 1.342556 2.447277 2.931470 3.242501 18 H 3.498347 2.110619 3.405911 4.017454 4.143975 19 C 4.738708 4.375458 3.562579 4.342162 4.804907 20 C 4.348597 3.558107 4.378040 4.730978 4.220240 21 O 5.534147 5.248084 3.838058 4.853449 5.715196 22 O 4.858413 3.833404 5.250173 5.527102 4.712624 23 O 4.904920 4.133162 4.136747 4.898773 4.995080 6 7 8 9 10 6 H 0.000000 7 H 2.894454 0.000000 8 H 2.301144 1.737248 0.000000 9 C 4.748396 3.721987 5.049414 0.000000 10 H 4.535911 3.825713 5.164947 1.081845 0.000000 11 C 5.061324 3.284080 4.734454 1.336687 2.193099 12 H 5.179334 2.895893 4.516508 2.193059 2.722561 13 H 4.236176 2.531130 2.530869 4.618754 5.235431 14 H 2.536229 4.239938 4.249858 3.814745 3.695314 15 C 3.682484 3.233837 3.205727 3.801703 4.463474 16 H 4.742657 4.136077 4.106069 4.365356 5.178867 17 C 3.196174 3.717677 3.697412 3.531204 3.988777 18 H 4.097419 4.779359 4.760074 3.955968 4.466629 19 C 5.820850 4.193337 5.347966 2.290160 3.355754 20 C 5.355496 4.773891 5.816457 1.488304 2.256079 21 O 6.580976 4.690794 5.738078 3.456871 4.499705 22 O 5.745079 5.685181 6.579742 2.438454 2.831671 23 O 5.943704 4.967030 5.941156 2.324914 3.346907 11 12 13 14 15 11 C 0.000000 12 H 1.081839 0.000000 13 H 3.821982 3.702787 0.000000 14 H 4.613744 5.231721 5.034731 0.000000 15 C 3.535239 3.992465 2.110497 3.439129 0.000000 16 H 3.964303 4.473898 2.436770 4.303874 1.086827 17 C 3.798629 4.461166 3.439159 2.110509 1.464526 18 H 4.357922 5.172681 4.303820 2.436860 2.200468 19 C 1.488209 2.255988 3.790966 5.072126 3.277761 20 C 2.290180 3.355766 5.077363 3.782785 3.749930 21 O 2.438364 2.831573 3.737712 6.043625 3.647882 22 O 3.456889 4.499713 6.048073 3.728779 4.459238 23 O 2.324894 3.346893 4.607269 4.600605 3.424802 16 17 18 19 20 16 H 0.000000 17 C 2.200439 0.000000 18 H 2.499650 1.086830 0.000000 19 C 3.285362 3.746431 4.048735 0.000000 20 C 4.057248 3.273304 3.275319 2.266778 0.000000 21 O 3.369176 4.456107 4.744528 1.198764 3.408665 22 O 4.752336 3.643883 3.359768 3.408677 1.198770 23 O 3.378223 3.420617 3.368090 1.394935 1.394868 21 22 23 21 O 0.000000 22 O 4.491838 0.000000 23 O 2.276329 2.276277 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1381602 0.6824388 0.5581924 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 773.1166996281 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000479 0.000004 -0.000088 Rot= 1.000000 0.000017 0.000007 -0.000006 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.708227278 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.03D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.59D-02 6.00D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.77D-04 2.74D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.69D-07 1.55D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.10D-09 4.58D-06. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.55D-13 1.15D-07. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.45D-16 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 390 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000430819 0.000012792 -0.000205895 2 6 -0.000250215 -0.000000274 -0.000064085 3 6 -0.000303419 0.000005142 -0.000109706 4 6 -0.000294928 0.000005795 -0.000087390 5 1 -0.000060331 0.000002658 -0.000032199 6 1 -0.000019748 -0.000013040 -0.000037508 7 1 -0.000016457 0.000010915 -0.000012711 8 1 -0.000018553 -0.000005052 0.000004405 9 6 0.000403116 0.000000475 0.000176563 10 1 0.000048161 -0.000004897 0.000015521 11 6 0.000409264 -0.000011729 0.000177710 12 1 0.000048630 0.000003565 0.000015141 13 1 -0.000029898 0.000001895 -0.000012524 14 1 -0.000020335 0.000000219 -0.000004706 15 6 -0.000195523 -0.000003553 -0.000005069 16 1 -0.000014297 -0.000000240 0.000002226 17 6 -0.000137215 0.000004719 0.000038512 18 1 -0.000005793 -0.000002314 0.000015059 19 6 0.000209165 -0.000007712 0.000055921 20 6 0.000202043 0.000003365 0.000058261 21 8 0.000178439 0.000009138 0.000002289 22 8 0.000166250 -0.000011629 0.000009939 23 8 0.000132465 -0.000000238 0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430819 RMS 0.000127882 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 95 Maximum DWI gradient std dev = 0.015210811 at pt 56 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27481 NET REACTION COORDINATE UP TO THIS POINT = 9.35362 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.733696 0.780820 0.458282 2 6 0 -1.832398 1.429512 -0.566042 3 6 0 -1.839192 -1.429254 -0.569762 4 6 0 -2.718793 -0.779197 0.472385 5 1 0 -2.473951 1.167955 1.453604 6 1 0 -3.757867 1.140524 0.283373 7 1 0 -2.414633 -1.143693 1.463950 8 1 0 -3.741387 -1.160379 0.342358 9 6 0 0.848871 0.667596 1.488047 10 1 0 0.401999 1.360223 2.188770 11 6 0 0.849972 -0.669038 1.488030 12 1 0 0.403958 -1.362307 2.188649 13 1 0 -1.818119 -2.517390 -0.580028 14 1 0 -1.803938 2.517508 -0.571418 15 6 0 -1.122861 -0.732698 -1.466371 16 1 0 -0.514211 -1.250762 -2.202832 17 6 0 -1.116047 0.731994 -1.461889 18 1 0 -0.497872 1.248922 -2.191198 19 6 0 1.622901 -1.133459 0.304025 20 6 0 1.621837 1.133200 0.304306 21 8 0 1.892627 -2.245828 -0.052107 22 8 0 1.890954 2.245944 -0.051154 23 8 0 2.054262 0.000239 -0.384767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510755 0.000000 3 C 2.596429 2.858777 0.000000 4 C 1.560152 2.596617 1.510742 0.000000 5 H 1.099093 2.135175 3.352972 2.194114 0.000000 6 H 1.099503 2.124253 3.318571 2.191056 1.737422 7 H 2.194748 3.328851 2.132759 1.099351 2.312432 8 H 2.190236 3.343197 2.126641 1.099048 2.874439 9 C 3.729346 3.462513 3.982090 3.981583 3.360459 10 H 3.628069 3.547721 4.518144 4.154809 2.974647 11 C 4.000643 3.977214 3.470453 3.712109 3.797919 12 H 4.175169 4.514849 3.555985 3.610699 3.901907 13 H 3.576948 3.946952 1.088388 2.222634 4.259993 14 H 2.222795 1.088382 3.946921 3.576975 2.524069 15 C 2.930839 2.447281 1.342472 2.511561 3.736867 16 H 4.016836 3.405960 2.110534 3.498477 4.802113 17 C 2.511221 1.342472 2.447412 2.931537 3.245622 18 H 3.498253 2.110616 3.405998 4.017515 4.146808 19 C 4.761114 4.389183 3.582888 4.359375 4.837585 20 C 4.372477 3.574500 4.394189 4.746218 4.254124 21 O 5.551933 5.258143 3.855027 4.867370 5.743525 22 O 4.877859 3.846429 5.262132 5.538532 4.741176 23 O 4.923879 4.145094 4.151706 4.911648 5.024726 6 7 8 9 10 6 H 0.000000 7 H 2.900980 0.000000 8 H 2.301718 1.737391 0.000000 9 C 4.785074 3.732533 5.071939 0.000000 10 H 4.580753 3.837756 5.189444 1.081869 0.000000 11 C 5.094889 3.299018 4.757579 1.336634 2.193083 12 H 5.216802 2.918464 4.542405 2.193011 2.722531 13 H 4.229470 2.533914 2.528089 4.640463 5.256525 14 H 2.538620 4.233210 4.256237 3.834184 3.718079 15 C 3.676115 3.228680 3.211088 3.818002 4.479462 16 H 4.735057 4.131387 4.111061 4.377291 5.190651 17 C 3.192499 3.710129 3.705238 3.545020 4.003305 18 H 4.094242 4.770606 4.769069 3.960871 4.472838 19 C 5.841583 4.200858 5.364493 2.290159 3.355789 20 C 5.379750 4.777248 5.833192 1.488458 2.256269 21 O 6.596060 4.697405 5.751166 3.456810 4.499678 22 O 5.765678 5.685354 6.594024 2.438496 2.831740 23 O 5.960495 4.969643 5.955274 2.325030 3.347031 11 12 13 14 15 11 C 0.000000 12 H 1.081859 0.000000 13 H 3.848633 3.733284 0.000000 14 H 4.630188 5.248404 5.034925 0.000000 15 C 3.553113 4.010830 2.110477 3.439280 0.000000 16 H 3.977670 4.487826 2.436804 4.304041 1.086840 17 C 3.811842 4.474699 3.439342 2.110496 1.464714 18 H 4.362565 5.178308 4.303954 2.436966 2.200637 19 C 1.488279 2.256103 3.812798 5.083226 3.291523 20 C 2.290205 3.355821 5.093344 3.797254 3.761681 21 O 2.438323 2.831559 3.757936 6.051748 3.658262 22 O 3.456855 4.499706 6.060221 3.741210 4.467463 23 O 2.324998 3.347014 4.622977 4.610552 3.435284 16 17 18 19 20 16 H 0.000000 17 C 2.200573 0.000000 18 H 2.499764 1.086852 0.000000 19 C 3.296262 3.755024 4.049637 0.000000 20 C 4.065922 3.282746 3.276294 2.266660 0.000000 21 O 3.377669 4.461729 4.743783 1.198727 3.408546 22 O 4.758307 3.650243 3.358620 3.408573 1.198739 23 O 3.386358 3.427319 3.366867 1.394912 1.394780 21 22 23 21 O 0.000000 22 O 4.491772 0.000000 23 O 2.276315 2.276215 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1378876 0.6770933 0.5546794 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.0052119839 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.76D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000486 0.000008 -0.000085 Rot= 1.000000 0.000037 0.000027 -0.000010 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.708311784 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.02D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.62D-02 6.08D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.82D-04 2.74D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.70D-07 1.56D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.10D-09 4.66D-06. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.57D-13 1.08D-07. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.47D-16 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 390 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000474362 0.000033008 -0.000229191 2 6 -0.000190272 0.000003904 -0.000012843 3 6 -0.000292703 0.000007252 -0.000105950 4 6 -0.000208737 0.000012771 -0.000000008 5 1 -0.000080505 -0.000005655 -0.000073635 6 1 0.000019315 -0.000036561 -0.000050390 7 1 0.000000237 0.000028049 -0.000027094 8 1 0.000011090 -0.000001186 0.000028942 9 6 0.000329870 -0.000007489 0.000138077 10 1 0.000039409 -0.000005373 0.000011850 11 6 0.000343463 -0.000014500 0.000140458 12 1 0.000040455 0.000002343 0.000011476 13 1 -0.000030485 0.000004104 -0.000014324 14 1 -0.000011532 -0.000000126 0.000001411 15 6 -0.000189515 0.000000070 -0.000012985 16 1 -0.000016542 -0.000000604 -0.000001648 17 6 -0.000073797 0.000001492 0.000073168 18 1 -0.000001319 -0.000005897 0.000025523 19 6 0.000183666 -0.000008864 0.000042208 20 6 0.000170638 0.000000049 0.000047188 21 8 0.000165702 0.000005699 -0.000003776 22 8 0.000143187 -0.000011572 0.000011792 23 8 0.000122738 -0.000000912 -0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474362 RMS 0.000115666 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 8 Maximum DWI gradient std dev = 0.060157292 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27384 NET REACTION COORDINATE UP TO THIS POINT = 9.62747 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.752291 0.781280 0.446833 2 6 0 -1.838111 1.429821 -0.566166 3 6 0 -1.851193 -1.429028 -0.574147 4 6 0 -2.723789 -0.778376 0.473553 5 1 0 -2.515127 1.177997 1.444112 6 1 0 -3.776170 1.130962 0.249097 7 1 0 -2.401883 -1.132292 1.463728 8 1 0 -3.744876 -1.169092 0.361537 9 6 0 0.860598 0.666938 1.493251 10 1 0 0.416604 1.359356 2.196030 11 6 0 0.862504 -0.669646 1.493257 12 1 0 0.419896 -1.363130 2.195837 13 1 0 -1.834343 -2.517215 -0.587455 14 1 0 -1.806961 2.517761 -0.569355 15 6 0 -1.130623 -0.732697 -1.467451 16 1 0 -0.523759 -1.250997 -2.205245 17 6 0 -1.117471 0.732093 -1.458319 18 1 0 -0.492224 1.248613 -2.181907 19 6 0 1.629824 -1.133649 0.305433 20 6 0 1.628087 1.132913 0.305896 21 8 0 1.897527 -2.245913 -0.052435 22 8 0 1.894873 2.245798 -0.050805 23 8 0 2.057937 0.000254 -0.385075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510793 0.000000 3 C 2.596120 2.858890 0.000000 4 C 1.560145 2.596454 1.510777 0.000000 5 H 1.099180 2.136114 3.363147 2.193837 0.000000 6 H 1.099866 2.123686 3.307085 2.191679 1.737959 7 H 2.195135 3.317037 2.131724 1.099694 2.313146 8 H 2.190080 3.354212 2.128170 1.099011 2.862356 9 C 3.763115 3.479399 4.002627 3.997068 3.414544 10 H 3.665482 3.566291 4.537827 4.171198 3.032048 11 C 4.033228 3.992781 3.494992 3.730029 3.850271 12 H 4.209546 4.530765 3.582597 3.631936 3.954336 13 H 3.576653 3.947095 1.088399 2.222704 4.271454 14 H 2.222983 1.088390 3.947040 3.576696 2.520023 15 C 2.930259 2.447313 1.342419 2.511526 3.747640 16 H 4.016219 3.406008 2.110510 3.498494 4.814910 17 C 2.510907 1.342417 2.447560 2.931536 3.252134 18 H 3.498081 2.110656 3.406089 4.017466 4.152727 19 C 4.784336 4.399732 3.602553 4.371319 4.880667 20 C 4.396728 3.586527 4.409468 4.756045 4.296951 21 O 5.570814 5.265922 3.872001 4.877181 5.782242 22 O 4.897815 3.855721 5.273636 5.545505 4.777350 23 O 4.943719 4.153991 4.166520 4.920204 5.064179 6 7 8 9 10 6 H 0.000000 7 H 2.913127 0.000000 8 H 2.303013 1.737760 0.000000 9 C 4.823158 3.725840 5.085487 0.000000 10 H 4.628398 3.832551 5.203493 1.081883 0.000000 11 C 5.129075 3.297141 4.770554 1.336586 2.193072 12 H 5.255213 2.924330 4.554958 2.192949 2.722488 13 H 4.216599 2.539186 2.523521 4.661639 5.276585 14 H 2.543788 4.220219 4.267899 3.846525 3.732760 15 C 3.663152 3.219875 3.220242 3.832714 4.493517 16 H 4.719714 4.123446 4.119548 4.390193 5.202831 17 C 3.184814 3.696485 3.718822 3.553698 4.012619 18 H 4.087533 4.754594 4.784783 3.959200 4.472647 19 C 5.861434 4.194795 5.375110 2.290139 3.355791 20 C 5.404556 4.765751 5.845601 1.488618 2.256452 21 O 6.609466 4.692956 5.759135 3.456743 4.499632 22 O 5.787359 5.671633 6.605927 2.438572 2.831842 23 O 5.976410 4.958904 5.966359 2.325123 3.347123 11 12 13 14 15 11 C 0.000000 12 H 1.081870 0.000000 13 H 3.875029 3.763007 0.000000 14 H 4.641117 5.259895 5.035083 0.000000 15 C 3.569639 4.027560 2.110478 3.439403 0.000000 16 H 3.992318 4.502508 2.436838 4.304217 1.086857 17 C 3.820598 4.484006 3.439522 2.110513 1.464877 18 H 4.361403 5.178592 4.304070 2.437129 2.200815 19 C 1.488289 2.256150 3.835616 5.090141 3.305139 20 C 2.290231 3.355866 5.109787 3.805709 3.773028 21 O 2.438248 2.831506 3.779776 6.056651 3.669031 22 O 3.456838 4.499703 6.073000 3.747857 4.475706 23 O 2.325071 3.347104 4.639876 4.616192 3.446109 16 17 18 19 20 16 H 0.000000 17 C 2.200691 0.000000 18 H 2.499918 1.086880 0.000000 19 C 3.309863 3.760245 4.045383 0.000000 20 C 4.076677 3.288039 3.270822 2.266563 0.000000 21 O 3.389259 4.464890 4.738911 1.198693 3.408440 22 O 4.766442 3.653302 3.351747 3.408493 1.198718 23 O 3.397617 3.430839 3.360108 1.394927 1.394678 21 22 23 21 O 0.000000 22 O 4.491712 0.000000 23 O 2.276323 2.276136 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1378740 0.6725429 0.5516418 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 771.0720738433 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.81D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000425 0.000012 -0.000076 Rot= 1.000000 0.000067 0.000038 -0.000006 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.708395568 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.02D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.63D-02 6.13D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.84D-04 2.75D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.64D-07 1.55D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.08D-09 4.64D-06. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.33D-13 1.07D-07. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.20D-16 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 391 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000594611 0.000071718 -0.000259022 2 6 -0.000137130 0.000015710 0.000062582 3 6 -0.000331093 0.000007308 -0.000108335 4 6 -0.000112874 0.000018846 0.000163246 5 1 -0.000131524 -0.000040058 -0.000182723 6 1 0.000122096 -0.000094053 -0.000062223 7 1 0.000010678 0.000076795 -0.000100182 8 1 0.000106381 0.000027138 0.000076847 9 6 0.000272110 -0.000019842 0.000112579 10 1 0.000030534 -0.000006327 0.000009361 11 6 0.000300570 -0.000020433 0.000116685 12 1 0.000034462 0.000000295 0.000009939 13 1 -0.000036744 0.000010025 -0.000020129 14 1 -0.000000256 -0.000003363 0.000009661 15 6 -0.000214819 0.000013177 -0.000047833 16 1 -0.000025706 0.000000857 -0.000008591 17 6 0.000004564 -0.000012226 0.000113761 18 1 0.000003205 -0.000013708 0.000042365 19 6 0.000167049 -0.000011460 0.000031741 20 6 0.000142915 -0.000006800 0.000040770 21 8 0.000159513 0.000000335 -0.000013594 22 8 0.000117112 -0.000012159 0.000016608 23 8 0.000113569 -0.000001778 -0.000003514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000594611 RMS 0.000125568 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000168 at pt 7 Maximum DWI gradient std dev = 0.181785381 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27224 NET REACTION COORDINATE UP TO THIS POINT = 9.89971 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.770320 0.781749 0.433959 2 6 0 -1.840209 1.430237 -0.564542 3 6 0 -1.862502 -1.428625 -0.578737 4 6 0 -2.722771 -0.776859 0.478527 5 1 0 -2.563246 1.191464 1.432743 6 1 0 -3.793352 1.116727 0.206061 7 1 0 -2.374220 -1.115517 1.465588 8 1 0 -3.741520 -1.180349 0.394042 9 6 0 0.868718 0.666011 1.496819 10 1 0 0.426485 1.358115 2.201020 11 6 0 0.871869 -0.670526 1.496937 12 1 0 0.431906 -1.364295 2.200904 13 1 0 -1.851362 -2.516832 -0.596151 14 1 0 -1.804618 2.518049 -0.564197 15 6 0 -1.138570 -0.732633 -1.469585 16 1 0 -0.536055 -1.251244 -2.210756 17 6 0 -1.116226 0.732119 -1.453677 18 1 0 -0.482567 1.247970 -2.170430 19 6 0 1.635158 -1.133978 0.306365 20 6 0 1.632424 1.132511 0.307042 21 8 0 1.901494 -2.246083 -0.052914 22 8 0 1.897466 2.245580 -0.050350 23 8 0 2.060724 0.000240 -0.385303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510843 0.000000 3 C 2.595272 2.858984 0.000000 4 C 1.559970 2.595801 1.510850 0.000000 5 H 1.099235 2.137508 3.376679 2.193234 0.000000 6 H 1.100337 2.122942 3.289818 2.192270 1.738820 7 H 2.195625 3.299615 2.130530 1.100212 2.314945 8 H 2.189669 3.368831 2.130410 1.098995 2.844772 9 C 3.792844 3.488773 4.019328 4.002198 3.472547 10 H 3.697873 3.576511 4.553288 4.176471 3.091361 11 C 4.062581 4.002283 3.515668 3.737633 3.907831 12 H 4.240501 4.540881 3.604837 3.641929 4.011597 13 H 3.575786 3.947212 1.088404 2.223014 4.286566 14 H 2.223428 1.088394 3.947125 3.575850 2.514580 15 C 2.929067 2.447326 1.342420 2.511332 3.762361 16 H 4.014911 3.406050 2.110547 3.498430 4.832330 17 C 2.510310 1.342416 2.447705 2.931111 3.261332 18 H 3.497715 2.110755 3.406151 4.016892 4.161162 19 C 4.805676 4.405888 3.619923 4.375924 4.929807 20 C 4.418517 3.592698 4.422503 4.758448 4.344459 21 O 5.588440 5.270430 3.887466 4.881073 5.827333 22 O 4.915850 3.859973 5.283591 5.546300 4.817538 23 O 4.961948 4.158641 4.179805 4.922591 5.109344 6 7 8 9 10 6 H 0.000000 7 H 2.929719 0.000000 8 H 2.305337 1.738368 0.000000 9 C 4.858405 3.700198 5.087185 0.000000 10 H 4.673880 3.808368 5.203963 1.081885 0.000000 11 C 5.159934 3.276598 4.770708 1.336541 2.193053 12 H 5.290337 2.911516 4.551491 2.192871 2.722415 13 H 4.197335 2.547123 2.517810 4.680796 5.294145 14 H 2.551874 4.200866 4.283452 3.850268 3.737606 15 C 3.643595 3.207596 3.232476 3.845122 4.504882 16 H 4.696623 4.112515 4.130981 4.404017 5.215266 17 C 3.173272 3.676739 3.736812 3.556656 4.016047 18 H 4.077527 4.731284 4.805623 3.951375 4.466327 19 C 5.877452 4.173637 5.377592 2.290103 3.355761 20 C 5.426738 4.738043 5.851168 1.488771 2.256621 21 O 6.618673 4.676084 5.760136 3.456673 4.499568 22 O 5.807363 5.642902 6.613065 2.438666 2.831968 23 O 5.988861 4.933501 5.972202 2.325191 3.347181 11 12 13 14 15 11 C 0.000000 12 H 1.081874 0.000000 13 H 3.899468 3.790142 0.000000 14 H 4.645307 5.265019 5.035200 0.000000 15 C 3.584128 4.042014 2.110528 3.439518 0.000000 16 H 4.008301 4.518017 2.436944 4.304414 1.086884 17 C 3.824403 4.488611 3.439689 2.110594 1.465009 18 H 4.354849 5.173853 4.304148 2.437397 2.200980 19 C 1.488241 2.256134 3.857802 5.091880 3.317927 20 C 2.290249 3.355890 5.125449 3.806840 3.783328 21 O 2.438144 2.831420 3.801624 6.057528 3.679603 22 O 3.456823 4.499690 6.085408 3.747494 4.483469 23 O 2.325109 3.347158 4.656665 4.616518 3.456624 16 17 18 19 20 16 H 0.000000 17 C 2.200794 0.000000 18 H 2.500111 1.086904 0.000000 19 C 3.326231 3.761672 4.036452 0.000000 20 C 4.089486 3.288696 3.259507 2.266491 0.000000 21 O 3.404062 4.465250 4.730331 1.198663 3.408352 22 O 4.776731 3.652703 3.339839 3.408440 1.198707 23 O 3.412001 3.430755 3.348408 1.394977 1.394568 21 22 23 21 O 0.000000 22 O 4.491666 0.000000 23 O 2.276357 2.276049 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1380536 0.6692633 0.5494384 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 770.4184336071 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.89D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000295 0.000015 -0.000067 Rot= 1.000000 0.000093 0.000025 0.000005 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.708497388 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.02D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.63D-02 6.15D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.84D-04 2.75D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.57D-07 1.51D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.03D-09 4.53D-06. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.86D-13 1.05D-07. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.64D-16 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 391 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000762499 0.000097581 -0.000304399 2 6 -0.000089886 0.000031091 0.000147712 3 6 -0.000411532 0.000005996 -0.000109234 4 6 -0.000005611 0.000022431 0.000374265 5 1 -0.000215548 -0.000093626 -0.000318089 6 1 0.000246322 -0.000167374 -0.000073796 7 1 0.000006231 0.000153814 -0.000224407 8 1 0.000254949 0.000075348 0.000136204 9 6 0.000243403 -0.000030792 0.000101362 10 1 0.000022627 -0.000006539 0.000007791 11 6 0.000286863 -0.000029738 0.000106846 12 1 0.000031710 -0.000002261 0.000010362 13 1 -0.000048428 0.000018241 -0.000028321 14 1 0.000012564 -0.000009721 0.000019679 15 6 -0.000269231 0.000034777 -0.000102769 16 1 -0.000043587 0.000006347 -0.000014672 17 6 0.000088287 -0.000033316 0.000160830 18 1 0.000011305 -0.000021974 0.000059881 19 6 0.000161819 -0.000015027 0.000025270 20 6 0.000121436 -0.000014422 0.000036889 21 8 0.000161630 -0.000005447 -0.000025604 22 8 0.000090151 -0.000013514 0.000022551 23 8 0.000107026 -0.000001873 -0.000008352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000762499 RMS 0.000163167 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000405 at pt 11 Maximum DWI gradient std dev = 0.250711511 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27326 NET REACTION COORDINATE UP TO THIS POINT = 10.17297 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.786997 0.781698 0.420687 2 6 0 -1.839977 1.430660 -0.561577 3 6 0 -1.872517 -1.428129 -0.583028 4 6 0 -2.717721 -0.774816 0.485449 5 1 0 -2.614309 1.205236 1.420111 6 1 0 -3.808127 1.098849 0.159173 7 1 0 -2.338977 -1.095482 1.467894 8 1 0 -3.732975 -1.191978 0.432904 9 6 0 0.874326 0.665055 1.499272 10 1 0 0.433031 1.356833 2.204372 11 6 0 0.878881 -0.671441 1.499584 12 1 0 0.440990 -1.365490 2.204572 13 1 0 -1.867605 -2.516288 -0.604952 14 1 0 -1.799101 2.518266 -0.556840 15 6 0 -1.146254 -0.732410 -1.472285 16 1 0 -0.549536 -1.251177 -2.218062 17 6 0 -1.113523 0.732135 -1.448489 18 1 0 -0.471147 1.247185 -2.158046 19 6 0 1.639129 -1.134352 0.306954 20 6 0 1.635294 1.132083 0.307797 21 8 0 1.904469 -2.246292 -0.053490 22 8 0 1.898967 2.245348 -0.049981 23 8 0 2.062659 0.000206 -0.385553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510907 0.000000 3 C 2.593656 2.859054 0.000000 4 C 1.559400 2.594383 1.510904 0.000000 5 H 1.099115 2.139507 3.390786 2.192006 0.000000 6 H 1.100763 2.122072 3.268495 2.192272 1.739679 7 H 2.195717 3.278589 2.129441 1.100669 2.317627 8 H 2.188703 3.383883 2.132883 1.098875 2.823584 9 C 3.818670 3.492949 4.032684 4.000484 3.531096 10 H 3.725708 3.580851 4.565212 4.174430 3.150291 11 C 4.088312 4.007418 3.532710 3.738276 3.966183 12 H 4.267618 4.546740 3.623114 3.644411 4.069258 13 H 3.574063 3.947282 1.088391 2.223600 4.302113 14 H 2.224223 1.088384 3.947164 3.574160 2.509372 15 C 2.927098 2.447348 1.342483 2.510783 3.778308 16 H 4.012706 3.406087 2.110670 3.498131 4.851139 17 C 2.509341 1.342493 2.447822 2.929927 3.271857 18 H 3.497099 2.110941 3.406145 4.015427 4.171104 19 C 4.824394 4.408833 3.634561 4.375302 4.980414 20 C 4.437587 3.594784 4.433169 4.755688 4.393372 21 O 5.603876 5.272476 3.900696 4.880609 5.874002 22 O 4.931740 3.860719 5.291754 5.542733 4.859287 23 O 4.977943 4.160258 4.191032 4.920502 5.156214 6 7 8 9 10 6 H 0.000000 7 H 2.947242 0.000000 8 H 2.308346 1.738892 0.000000 9 C 4.889725 3.664123 5.080644 0.000000 10 H 4.715593 3.773630 5.195204 1.081880 0.000000 11 C 5.186392 3.245832 4.762141 1.336504 2.193035 12 H 5.320865 2.888566 4.537720 2.192793 2.722334 13 H 4.173574 2.556867 2.512081 4.697540 5.309076 14 H 2.561953 4.177343 4.299462 3.848273 3.735724 15 C 3.619493 3.193597 3.245316 3.855620 4.514077 16 H 4.668220 4.100319 4.143116 4.417907 5.227340 17 C 3.159105 3.653384 3.755447 3.556029 4.015654 18 H 4.065334 4.703650 4.827221 3.940197 4.456485 19 C 5.889110 4.144227 5.373889 2.290068 3.355722 20 C 5.445550 4.701351 5.851087 1.488892 2.256756 21 O 6.623363 4.652505 5.755774 3.456617 4.499508 22 O 5.824871 5.605824 6.615676 2.438729 2.832055 23 O 5.997488 4.900020 5.973320 2.325236 3.347213 11 12 13 14 15 11 C 0.000000 12 H 1.081878 0.000000 13 H 3.921187 3.814101 0.000000 14 H 4.644857 5.265640 5.035249 0.000000 15 C 3.596789 4.054554 2.110647 3.439643 0.000000 16 H 4.024594 4.533641 2.437198 4.304622 1.086911 17 C 3.825027 4.490144 3.439832 2.110763 1.465104 18 H 4.345338 5.166285 4.304175 2.437820 2.201099 19 C 1.488163 2.256084 3.877950 5.090106 3.329506 20 C 2.290243 3.355888 5.139456 3.803179 3.792365 21 O 2.438037 2.831329 3.821720 6.055642 3.689408 22 O 3.456788 4.499651 6.096575 3.742606 4.490364 23 O 2.325120 3.347190 4.672028 4.613366 3.466242 16 17 18 19 20 16 H 0.000000 17 C 2.200874 0.000000 18 H 2.500312 1.086920 0.000000 19 C 3.343592 3.760644 4.025073 0.000000 20 C 4.102849 3.286411 3.245108 2.266438 0.000000 21 O 3.420200 4.463779 4.719861 1.198639 3.408283 22 O 4.787633 3.649759 3.325314 3.408415 1.198703 23 O 3.427479 3.428364 3.334196 1.395051 1.394460 21 22 23 21 O 0.000000 22 O 4.491644 0.000000 23 O 2.276410 2.275976 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1384185 0.6669914 0.5479131 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 769.9975040504 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.00D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000191 0.000015 -0.000073 Rot= 1.000000 0.000100 0.000012 -0.000004 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.708634116 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.02D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.63D-02 6.18D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.83D-04 2.74D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.54D-07 1.46D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 9.80D-10 4.38D-06. 53 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.40D-13 1.03D-07. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.26D-16 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 390 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000951590 0.000084572 -0.000416432 2 6 -0.000048777 0.000041599 0.000227738 3 6 -0.000487778 0.000008657 -0.000125757 4 6 0.000127600 0.000039649 0.000546573 5 1 -0.000278431 -0.000121279 -0.000406473 6 1 0.000320169 -0.000220072 -0.000096445 7 1 0.000006562 0.000212284 -0.000297215 8 1 0.000349920 0.000100340 0.000181628 9 6 0.000242297 -0.000042398 0.000102493 10 1 0.000019761 -0.000005779 0.000007877 11 6 0.000300306 -0.000038463 0.000112448 12 1 0.000032937 -0.000003910 0.000011598 13 1 -0.000061808 0.000022151 -0.000036712 14 1 0.000024575 -0.000014720 0.000031714 15 6 -0.000337962 0.000054369 -0.000154608 16 1 -0.000062902 0.000012058 -0.000020992 17 6 0.000163833 -0.000044221 0.000228181 18 1 0.000024611 -0.000025713 0.000075449 19 6 0.000168313 -0.000017723 0.000023003 20 6 0.000111444 -0.000018662 0.000034244 21 8 0.000167899 -0.000008295 -0.000037191 22 8 0.000066687 -0.000014134 0.000023330 23 8 0.000102334 -0.000000309 -0.000014453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951590 RMS 0.000206268 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000734 at pt 13 Maximum DWI gradient std dev = 0.220378739 at pt 55 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27464 NET REACTION COORDINATE UP TO THIS POINT = 10.44761 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.802907 0.780908 0.407095 2 6 0 -1.838899 1.431011 -0.557886 3 6 0 -1.881508 -1.427616 -0.586875 4 6 0 -2.710931 -0.772437 0.492829 5 1 0 -2.666612 1.217894 1.406102 6 1 0 -3.820860 1.078365 0.110792 7 1 0 -2.302127 -1.073623 1.469743 8 1 0 -3.721549 -1.202943 0.472999 9 6 0 0.878882 0.664156 1.501290 10 1 0 0.438134 1.355637 2.207013 11 6 0 0.884866 -0.672300 1.501835 12 1 0 0.448804 -1.366623 2.207694 13 1 0 -1.882923 -2.515654 -0.613449 14 1 0 -1.792435 2.518335 -0.548182 15 6 0 -1.153655 -0.732021 -1.475106 16 1 0 -0.563344 -1.250715 -2.226049 17 6 0 -1.110203 0.732159 -1.442913 18 1 0 -0.458975 1.246339 -2.145016 19 6 0 1.642430 -1.134692 0.307401 20 6 0 1.637439 1.131694 0.308363 21 8 0 1.906904 -2.246466 -0.054112 22 8 0 1.899819 2.245166 -0.049722 23 8 0 2.064106 0.000211 -0.385844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511004 0.000000 3 C 2.591242 2.859092 0.000000 4 C 1.558426 2.592224 1.510948 0.000000 5 H 1.098885 2.141909 3.403979 2.190308 0.000000 6 H 1.101138 2.121240 3.244652 2.191658 1.740571 7 H 2.195288 3.255619 2.128829 1.100997 2.321196 8 H 2.187215 3.397765 2.135314 1.098670 2.800719 9 C 3.842716 3.494940 4.044218 3.995942 3.589737 10 H 3.751582 3.582628 4.575265 4.169381 3.209343 11 C 4.112170 4.010644 3.547680 3.736024 4.024300 12 H 4.292746 4.550689 3.639188 3.643864 4.126511 13 H 3.571443 3.947302 1.088363 2.224467 4.316496 14 H 2.225367 1.088360 3.947147 3.571627 2.504906 15 C 2.924323 2.447357 1.342601 2.509883 3.793754 16 H 4.009561 3.406092 2.110862 3.497596 4.869321 17 C 2.508017 1.342633 2.447926 2.928009 3.282565 18 H 3.496271 2.111226 3.406089 4.013103 4.181496 19 C 4.841537 4.410352 3.647420 4.372341 5.030869 20 C 4.455275 3.595122 4.442354 4.750586 4.442670 21 O 5.617831 5.273392 3.912342 4.878146 5.920394 22 O 4.946551 3.859934 5.298707 5.537085 4.901735 23 O 4.992600 4.160557 4.200830 4.916303 5.203222 6 7 8 9 10 6 H 0.000000 7 H 2.963841 0.000000 8 H 2.312016 1.739248 0.000000 9 C 4.918601 3.624871 5.070247 0.000000 10 H 4.755003 3.735492 5.182287 1.081873 0.000000 11 C 5.209961 3.212322 4.749647 1.336469 2.193029 12 H 5.348364 2.863222 4.519713 2.192723 2.722281 13 H 4.146938 2.568049 2.506816 4.712842 5.322519 14 H 2.573377 4.151382 4.314186 3.843729 3.730737 15 C 3.592569 3.179280 3.257447 3.865159 4.522180 16 H 4.636469 4.088228 4.154684 4.431682 5.239090 17 C 3.143488 3.628374 3.772859 3.553789 4.013481 18 H 4.052056 4.673962 4.847409 3.927385 4.444874 19 C 5.897781 4.112700 5.366969 2.290028 3.355680 20 C 5.462135 4.661803 5.847768 1.488985 2.256845 21 O 6.624876 4.627488 5.748589 3.456562 4.499457 22 O 5.840665 5.565922 6.615321 2.438759 2.832073 23 O 6.003490 4.864187 5.971516 2.325265 3.347219 11 12 13 14 15 11 C 0.000000 12 H 1.081883 0.000000 13 H 3.941198 3.836153 0.000000 14 H 4.642270 5.264115 5.035226 0.000000 15 C 3.608506 4.066155 2.110838 3.439774 0.000000 16 H 4.040916 4.549281 2.437589 4.304839 1.086934 17 C 3.824180 4.490247 3.439971 2.111021 1.465178 18 H 4.334352 5.157298 4.304175 2.438436 2.201197 19 C 1.488080 2.256026 3.896555 5.086740 3.340295 20 C 2.290227 3.355876 5.152266 3.797431 3.800579 21 O 2.437936 2.831245 3.840328 6.052483 3.698620 22 O 3.456743 4.499599 6.106745 3.735750 4.496561 23 O 2.325127 3.347220 4.686195 4.608711 3.475146 16 17 18 19 20 16 H 0.000000 17 C 2.200942 0.000000 18 H 2.500547 1.086935 0.000000 19 C 3.361142 3.758420 4.012426 0.000000 20 C 4.116135 3.282702 3.229112 2.266392 0.000000 21 O 3.436708 4.461380 4.708392 1.198616 3.408220 22 O 4.798411 3.645600 3.309354 3.408404 1.198702 23 O 3.443060 3.424818 3.318653 1.395136 1.394354 21 22 23 21 O 0.000000 22 O 4.491639 0.000000 23 O 2.276470 2.275915 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1389687 0.6652170 0.5467250 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 769.7042571255 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.02D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000140 0.000016 -0.000088 Rot= 1.000000 0.000098 0.000020 -0.000030 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.708808663 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.07D-01 1.02D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.64D-02 6.20D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.82D-04 2.73D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.49D-07 1.41D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 9.31D-10 4.23D-06. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.01D-13 1.02D-07. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.87D-16 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 391 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001118622 0.000049969 -0.000573758 2 6 -0.000023978 0.000046531 0.000292312 3 6 -0.000539735 0.000013941 -0.000144267 4 6 0.000246020 0.000070021 0.000652323 5 1 -0.000314728 -0.000115145 -0.000449073 6 1 0.000351158 -0.000247843 -0.000115442 7 1 0.000031178 0.000237493 -0.000312432 8 1 0.000380119 0.000104816 0.000203278 9 6 0.000244663 -0.000058453 0.000110352 10 1 0.000020627 -0.000005654 0.000009436 11 6 0.000331993 -0.000046120 0.000127702 12 1 0.000036824 -0.000004882 0.000013052 13 1 -0.000073416 0.000023523 -0.000043156 14 1 0.000033034 -0.000017690 0.000043566 15 6 -0.000401283 0.000070062 -0.000189575 16 1 -0.000078241 0.000016267 -0.000027411 17 6 0.000224574 -0.000045591 0.000303947 18 1 0.000037026 -0.000027977 0.000090951 19 6 0.000181440 -0.000019505 0.000024219 20 6 0.000109946 -0.000021420 0.000033851 21 8 0.000175691 -0.000009520 -0.000047989 22 8 0.000046581 -0.000014283 0.000019521 23 8 0.000099130 0.000001459 -0.000021409 ------------------------------------------------------------------- Cartesian Forces: Max 0.001118622 RMS 0.000241188 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000875 at pt 11 Maximum DWI gradient std dev = 0.186470607 at pt 16 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27501 NET REACTION COORDINATE UP TO THIS POINT = 10.72261 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.818344 0.779539 0.393146 2 6 0 -1.837683 1.431331 -0.553926 3 6 0 -1.889885 -1.427048 -0.590352 4 6 0 -2.703353 -0.769689 0.500222 5 1 0 -2.719155 1.229572 1.390500 6 1 0 -3.831867 1.056100 0.062120 7 1 0 -2.265265 -1.050424 1.470829 8 1 0 -3.708370 -1.212835 0.512850 9 6 0 0.882877 0.663219 1.503130 10 1 0 0.442455 1.354410 2.209330 11 6 0 0.890504 -0.673188 1.504001 12 1 0 0.456258 -1.367817 2.210684 13 1 0 -1.897781 -2.514896 -0.621683 14 1 0 -1.785537 2.518302 -0.538876 15 6 0 -1.160889 -0.731470 -1.477899 16 1 0 -0.577331 -1.249893 -2.234319 17 6 0 -1.106572 0.732193 -1.437013 18 1 0 -0.446308 1.245401 -2.131373 19 6 0 1.645482 -1.135022 0.307818 20 6 0 1.639178 1.131312 0.308864 21 8 0 1.909111 -2.246621 -0.054769 22 8 0 1.900264 2.244998 -0.049508 23 8 0 2.065301 0.000241 -0.386140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511117 0.000000 3 C 2.588113 2.859087 0.000000 4 C 1.557176 2.589421 1.511027 0.000000 5 H 1.098673 2.144410 3.416005 2.188582 0.000000 6 H 1.101496 2.120632 3.219167 2.190658 1.741498 7 H 2.194553 3.231342 2.128667 1.101277 2.326124 8 H 2.185413 3.410146 2.137716 1.098452 2.777439 9 C 3.865829 3.496130 4.054638 3.990000 3.648024 10 H 3.776481 3.583369 4.584162 4.162806 3.268309 11 C 4.135211 4.013362 3.561626 3.732652 4.082036 12 H 4.317129 4.554170 3.654272 3.642332 4.183585 13 H 3.567999 3.947266 1.088328 2.225615 4.329501 14 H 2.226804 1.088326 3.947065 3.568333 2.500992 15 C 2.920808 2.447343 1.342759 2.508709 3.808096 16 H 4.005535 3.406049 2.111116 3.496896 4.886151 17 C 2.506370 1.342818 2.448007 2.925447 3.292817 18 H 3.495251 2.111595 3.405972 4.010004 4.191620 19 C 4.857835 4.411486 3.659345 4.368392 5.080705 20 C 4.472176 3.594855 4.450627 4.744260 4.491621 21 O 5.630907 5.273989 3.923127 4.874851 5.966035 22 O 4.960724 3.858594 5.304872 5.530266 4.944063 23 O 5.006454 4.160463 4.209792 4.911058 5.249640 6 7 8 9 10 6 H 0.000000 7 H 2.979287 0.000000 8 H 2.316565 1.739728 0.000000 9 C 4.945673 3.584469 5.057646 0.000000 10 H 4.792633 3.695992 5.167024 1.081867 0.000000 11 C 5.231658 3.178409 4.735318 1.336429 2.193033 12 H 5.373986 2.838100 4.500088 2.192656 2.722263 13 H 4.118287 2.580374 2.502151 4.727293 5.335060 14 H 2.585865 4.123695 4.327216 3.838171 3.724410 15 C 3.563873 3.164866 3.268708 3.874103 4.529599 16 H 4.602526 4.076400 4.165540 4.445304 5.250560 17 C 3.127227 3.602200 3.788728 3.550649 4.010294 18 H 4.038472 4.642766 4.865788 3.913474 4.432097 19 C 5.904467 4.080894 5.358341 2.289979 3.355636 20 C 5.477123 4.621127 5.842337 1.489085 2.256920 21 O 6.624233 4.602582 5.739948 3.456498 4.499406 22 O 5.855192 5.524751 6.612839 2.438809 2.832085 23 O 6.007692 4.827632 5.967831 2.325297 3.347218 11 12 13 14 15 11 C 0.000000 12 H 1.081886 0.000000 13 H 3.960423 3.857408 0.000000 14 H 4.638982 5.261906 5.035131 0.000000 15 C 3.619853 4.077468 2.111095 3.439909 0.000000 16 H 4.057360 4.565114 2.438118 4.305065 1.086956 17 C 3.822692 4.489786 3.440111 2.111358 1.465241 18 H 4.322499 5.147523 4.304158 2.439233 2.201289 19 C 1.487997 2.255958 3.914426 5.082869 3.350725 20 C 2.290216 3.355870 5.164381 3.790921 3.808262 21 O 2.437831 2.831141 3.858211 6.048908 3.707544 22 O 3.456707 4.499562 6.116300 3.728178 4.502258 23 O 2.325143 3.347252 4.699724 4.603576 3.483624 16 17 18 19 20 16 H 0.000000 17 C 2.201013 0.000000 18 H 2.500852 1.086953 0.000000 19 C 3.378839 3.755626 3.998956 0.000000 20 C 4.129265 3.278190 3.212012 2.266343 0.000000 21 O 3.453448 4.458507 4.696222 1.198593 3.408156 22 O 4.808965 3.640716 3.292378 3.408391 1.198705 23 O 3.458627 3.420653 3.302187 1.395223 1.394250 21 22 23 21 O 0.000000 22 O 4.491631 0.000000 23 O 2.276531 2.275850 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1396807 0.6636830 0.5457029 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 769.4816578766 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.03D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000108 0.000020 -0.000104 Rot= 1.000000 0.000094 0.000036 -0.000046 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.709014386 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.07D-01 1.02D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.63D-02 6.21D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.79D-04 2.72D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.42D-07 1.36D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.88D-10 4.10D-06. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 7.69D-13 1.02D-07. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.55D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 391 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001239191 0.000020302 -0.000721942 2 6 -0.000016641 0.000046251 0.000334317 3 6 -0.000575961 0.000021162 -0.000150641 4 6 0.000336909 0.000106828 0.000717637 5 1 -0.000333085 -0.000112373 -0.000476378 6 1 0.000361297 -0.000261483 -0.000123267 7 1 0.000056014 0.000253620 -0.000319151 8 1 0.000388252 0.000105838 0.000211990 9 6 0.000246973 -0.000072009 0.000120641 10 1 0.000022398 -0.000006940 0.000011531 11 6 0.000368906 -0.000057268 0.000144644 12 1 0.000041443 -0.000006077 0.000014533 13 1 -0.000082419 0.000025298 -0.000046874 14 1 0.000037382 -0.000019661 0.000052901 15 6 -0.000449843 0.000085043 -0.000209980 16 1 -0.000089754 0.000019923 -0.000032365 17 6 0.000268880 -0.000043193 0.000369695 18 1 0.000045801 -0.000030260 0.000104589 19 6 0.000197703 -0.000022858 0.000027458 20 6 0.000106355 -0.000025886 0.000035755 21 8 0.000186879 -0.000011742 -0.000058634 22 8 0.000024617 -0.000016509 0.000018854 23 8 0.000097083 0.000001994 -0.000025313 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239191 RMS 0.000268012 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000777 at pt 15 Maximum DWI gradient std dev = 0.163672506 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27508 NET REACTION COORDINATE UP TO THIS POINT = 10.99769 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.833433 0.777765 0.378831 2 6 0 -1.836650 1.431649 -0.549955 3 6 0 -1.897979 -1.426386 -0.593561 4 6 0 -2.695396 -0.766496 0.507458 5 1 0 -2.771189 1.240272 1.373267 6 1 0 -3.841374 1.032668 0.013982 7 1 0 -2.228627 -1.025893 1.470893 8 1 0 -3.693941 -1.221504 0.552205 9 6 0 0.886578 0.662169 1.504950 10 1 0 0.446401 1.353037 2.211610 11 6 0 0.896128 -0.674180 1.506218 12 1 0 0.463808 -1.369178 2.213721 13 1 0 -1.912592 -2.513974 -0.629733 14 1 0 -1.778803 2.518197 -0.529304 15 6 0 -1.168064 -0.730779 -1.480621 16 1 0 -0.591495 -1.248762 -2.242715 17 6 0 -1.102774 0.732216 -1.430841 18 1 0 -0.433270 1.244319 -2.117151 19 6 0 1.648492 -1.135376 0.308246 20 6 0 1.640653 1.130899 0.309379 21 8 0 1.911264 -2.246783 -0.055474 22 8 0 1.900391 2.244815 -0.049277 23 8 0 2.066355 0.000279 -0.386415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511219 0.000000 3 C 2.584357 2.859026 0.000000 4 C 1.555745 2.586003 1.511149 0.000000 5 H 1.098495 2.146805 3.426657 2.186890 0.000000 6 H 1.101833 2.120408 3.192624 2.189470 1.742427 7 H 2.193529 3.205773 2.128777 1.101529 2.332253 8 H 2.183485 3.421039 2.140149 1.098238 2.754261 9 C 3.888443 3.497242 4.064427 3.983292 3.705510 10 H 3.800964 3.583956 4.592417 4.155411 3.326923 11 C 4.157977 4.016272 3.575181 3.728952 4.139083 12 H 4.341427 4.557921 3.669080 3.640759 4.240377 13 H 3.563803 3.947160 1.088287 2.227030 4.340917 14 H 2.228465 1.088283 3.946907 3.564299 2.497539 15 C 2.916628 2.447293 1.342952 2.507285 3.820959 16 H 4.000700 3.405944 2.111435 3.496059 4.901192 17 C 2.504430 1.343035 2.448051 2.922257 3.302235 18 H 3.494049 2.112030 3.405784 4.006141 4.201059 19 C 4.873678 4.412747 3.670885 4.364071 5.129478 20 C 4.488538 3.594516 4.458355 4.737158 4.539622 21 O 5.643462 5.274678 3.933564 4.871289 6.010509 22 O 4.974394 3.857122 5.310515 5.522608 4.985618 23 O 5.019762 4.160410 4.218320 4.905224 5.294893 6 7 8 9 10 6 H 0.000000 7 H 2.993529 0.000000 8 H 2.322222 1.740516 0.000000 9 C 4.971297 3.543334 5.043521 0.000000 10 H 4.828791 3.655645 5.150176 1.081861 0.000000 11 C 5.252050 3.144685 4.720004 1.336384 2.193044 12 H 5.398362 2.814044 4.479880 2.192593 2.722272 13 H 4.088184 2.593626 2.498131 4.741320 5.347135 14 H 2.599261 4.094350 4.338523 3.832399 3.717760 15 C 3.534144 3.150130 3.279214 3.882717 4.536668 16 H 4.567201 4.064573 4.175822 4.458851 5.261901 17 C 3.110904 3.574710 3.803109 3.547012 4.006596 18 H 4.025134 4.609905 4.882389 3.898783 4.418576 19 C 5.909792 4.049170 5.348693 2.289931 3.355595 20 C 5.490859 4.579541 5.835294 1.489203 2.257004 21 O 6.622120 4.578107 5.730514 3.456429 4.499355 22 O 5.868660 5.482447 6.608607 2.438893 2.832131 23 O 6.010609 4.790563 5.962782 2.325346 3.347229 11 12 13 14 15 11 C 0.000000 12 H 1.081889 0.000000 13 H 3.979452 3.878540 0.000000 14 H 4.635717 5.259770 5.034951 0.000000 15 C 3.631157 4.088854 2.111425 3.440037 0.000000 16 H 4.074024 4.581265 2.438805 4.305283 1.086980 17 C 3.820979 4.489195 3.440251 2.111756 1.465297 18 H 4.310074 5.137273 4.304134 2.440181 2.201388 19 C 1.487915 2.255875 3.932131 5.079019 3.361061 20 C 2.290208 3.355871 5.176156 3.784265 3.815605 21 O 2.437717 2.831000 3.875957 6.045341 3.716393 22 O 3.456680 4.499542 6.125507 3.720434 4.507585 23 O 2.325164 3.347279 4.713034 4.598431 3.491876 16 17 18 19 20 16 H 0.000000 17 C 2.201095 0.000000 18 H 2.501251 1.086971 0.000000 19 C 3.396733 3.752570 3.984875 0.000000 20 C 4.142277 3.273180 3.194068 2.266290 0.000000 21 O 3.470429 4.455389 4.683497 1.198568 3.408091 22 O 4.819310 3.635336 3.274609 3.408367 1.198710 23 O 3.474208 3.416128 3.284997 1.395305 1.394150 21 22 23 21 O 0.000000 22 O 4.491615 0.000000 23 O 2.276590 2.275774 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1405316 0.6622628 0.5447643 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 769.3016252671 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.05D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000079 0.000025 -0.000116 Rot= 1.000000 0.000087 0.000051 -0.000052 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.709242161 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.07D-01 1.02D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.62D-02 6.20D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.76D-04 2.70D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.33D-07 1.32D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.53D-10 3.99D-06. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 7.43D-13 1.02D-07. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.13D-16 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 391 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001310382 0.000003161 -0.000829767 2 6 -0.000026771 0.000043130 0.000347456 3 6 -0.000605751 0.000029579 -0.000147028 4 6 0.000395620 0.000149009 0.000748745 5 1 -0.000332187 -0.000123571 -0.000492691 6 1 0.000360302 -0.000268178 -0.000127804 7 1 0.000067085 0.000271827 -0.000329974 8 1 0.000392483 0.000107798 0.000215694 9 6 0.000260377 -0.000082692 0.000134387 10 1 0.000024900 -0.000009545 0.000014424 11 6 0.000403941 -0.000071605 0.000160954 12 1 0.000046078 -0.000007769 0.000016193 13 1 -0.000089245 0.000027652 -0.000048297 14 1 0.000038343 -0.000021126 0.000059202 15 6 -0.000483992 0.000096909 -0.000219529 16 1 -0.000097745 0.000022966 -0.000035279 17 6 0.000295852 -0.000041728 0.000417755 18 1 0.000050602 -0.000032897 0.000115003 19 6 0.000214781 -0.000027796 0.000030885 20 6 0.000100294 -0.000031505 0.000040732 21 8 0.000201482 -0.000014841 -0.000068820 22 8 -0.000001058 -0.000020472 0.000023234 23 8 0.000094992 0.000001694 -0.000025474 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310382 RMS 0.000286177 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000579 at pt 11 Maximum DWI gradient std dev = 0.145754669 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27510 NET REACTION COORDINATE UP TO THIS POINT = 11.27279 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.848255 0.775731 0.364175 2 6 0 -1.835979 1.431971 -0.546147 3 6 0 -1.906028 -1.425622 -0.596558 4 6 0 -2.687322 -0.762777 0.514411 5 1 0 -2.822206 1.249791 1.354555 6 1 0 -3.849555 1.008495 -0.033225 7 1 0 -2.192258 -0.999790 1.469709 8 1 0 -3.678532 -1.228915 0.591139 9 6 0 0.890327 0.660975 1.506931 10 1 0 0.450505 1.351445 2.214191 11 6 0 0.901920 -0.675312 1.508549 12 1 0 0.471673 -1.370754 2.216883 13 1 0 -1.927610 -2.512876 -0.637572 14 1 0 -1.772463 2.518029 -0.519749 15 6 0 -1.175254 -0.730002 -1.483242 16 1 0 -0.605799 -1.247409 -2.251089 17 6 0 -1.098953 0.732182 -1.424481 18 1 0 -0.420072 1.243020 -2.102501 19 6 0 1.651550 -1.135779 0.308684 20 6 0 1.641996 1.130435 0.309978 21 8 0 1.913453 -2.246967 -0.056244 22 8 0 1.900233 2.244604 -0.048989 23 8 0 2.067321 0.000315 -0.386670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511304 0.000000 3 C 2.580069 2.858896 0.000000 4 C 1.554181 2.581954 1.511302 0.000000 5 H 1.098300 2.149069 3.435703 2.185055 0.000000 6 H 1.102138 2.120592 3.165370 2.188172 1.743445 7 H 2.192034 3.178690 2.129018 1.101752 2.338954 8 H 2.181623 3.430559 2.142682 1.098029 2.731314 9 C 3.911017 3.498901 4.074084 3.976398 3.762024 10 H 3.825679 3.585242 4.600615 4.147908 3.385254 11 C 4.180781 4.019765 3.588734 3.725401 4.195098 12 H 4.365987 4.562330 3.684009 3.639683 4.296568 13 H 3.558935 3.946970 1.088241 2.228693 4.350463 14 H 2.230303 1.088234 3.946660 3.559515 2.494675 15 C 2.911892 2.447209 1.343178 2.505602 3.832117 16 H 3.995161 3.405767 2.111830 3.495081 4.914176 17 C 2.502248 1.343273 2.448050 2.918411 3.310674 18 H 3.492695 2.112518 3.405522 4.001484 4.209694 19 C 4.889293 4.414401 3.682368 4.359732 5.176802 20 C 4.504565 3.594466 4.465838 4.729592 4.586337 21 O 5.655733 5.275683 3.943980 4.867812 6.053439 22 O 4.987628 3.855752 5.315827 5.514293 5.026034 23 O 5.032685 4.160627 4.226683 4.899069 5.338588 6 7 8 9 10 6 H 0.000000 7 H 3.006435 0.000000 8 H 2.329180 1.741664 0.000000 9 C 4.995932 3.501694 5.028403 0.000000 10 H 4.864053 3.614797 5.132397 1.081854 0.000000 11 C 5.271507 3.111387 4.704110 1.336339 2.193045 12 H 5.421883 2.791489 4.459524 2.192539 2.722282 13 H 4.056989 2.607700 2.494798 4.755312 5.359193 14 H 2.613372 4.063154 4.348190 3.827079 3.711729 15 C 3.503828 3.134805 3.289129 3.891346 4.543844 16 H 4.531002 4.052469 4.185724 4.472476 5.273380 17 C 3.094795 3.545615 3.816131 3.543372 4.003029 18 H 4.012264 4.575098 4.897317 3.883802 4.404938 19 C 5.914133 4.017628 5.338373 2.289886 3.355554 20 C 5.503617 4.536997 5.826972 1.489327 2.257105 21 O 6.618974 4.554212 5.720649 3.456360 4.499294 22 O 5.881180 5.438844 6.602857 2.438991 2.832213 23 O 6.012551 4.752932 5.956672 2.325405 3.347256 11 12 13 14 15 11 C 0.000000 12 H 1.081891 0.000000 13 H 3.998589 3.899860 0.000000 14 H 4.632898 5.258130 5.034676 0.000000 15 C 3.642589 4.100470 2.111832 3.440158 0.000000 16 H 4.090891 4.597709 2.439677 4.305481 1.087004 17 C 3.819319 4.488735 3.440393 2.112204 1.465353 18 H 4.297364 5.126802 4.304119 2.441253 2.201499 19 C 1.487835 2.255781 3.949960 5.075478 3.371420 20 C 2.290198 3.355874 5.187837 3.777883 3.822795 21 O 2.437596 2.830827 3.893894 6.042019 3.725267 22 O 3.456656 4.499531 6.134527 3.712826 4.512647 23 O 2.325186 3.347299 4.726367 4.593531 3.500017 16 17 18 19 20 16 H 0.000000 17 C 2.201196 0.000000 18 H 2.501761 1.086989 0.000000 19 C 3.414751 3.749454 3.970404 0.000000 20 C 4.155213 3.267990 3.175666 2.266234 0.000000 21 O 3.487562 4.452189 4.670386 1.198542 3.408027 22 O 4.829451 3.629671 3.256362 3.408337 1.198715 23 O 3.489763 3.411447 3.267340 1.395382 1.394055 21 22 23 21 O 0.000000 22 O 4.491596 0.000000 23 O 2.276649 2.275693 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1414956 0.6608717 0.5438558 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 769.1454888699 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.07D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000049 0.000031 -0.000125 Rot= 1.000000 0.000081 0.000060 -0.000049 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.709484491 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.07D-01 1.02D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.60D-02 6.20D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.73D-04 2.67D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.24D-07 1.29D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.25D-10 3.89D-06. 52 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 7.22D-13 1.03D-07. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.06D-16 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 389 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001348066 -0.000012649 -0.000905252 2 6 -0.000053348 0.000042666 0.000332523 3 6 -0.000632098 0.000039918 -0.000136041 4 6 0.000433782 0.000200287 0.000752716 5 1 -0.000322130 -0.000136075 -0.000492966 6 1 0.000354477 -0.000272314 -0.000133116 7 1 0.000059350 0.000285269 -0.000341097 8 1 0.000399204 0.000111646 0.000216555 9 6 0.000292996 -0.000094175 0.000155526 10 1 0.000028509 -0.000011599 0.000018589 11 6 0.000440703 -0.000087221 0.000177705 12 1 0.000050676 -0.000009489 0.000017994 13 1 -0.000094893 0.000030102 -0.000047982 14 1 0.000036551 -0.000021959 0.000062432 15 6 -0.000510743 0.000102500 -0.000220744 16 1 -0.000102901 0.000024934 -0.000036468 17 6 0.000305110 -0.000044404 0.000449168 18 1 0.000052368 -0.000035635 0.000122023 19 6 0.000231028 -0.000033222 0.000032792 20 6 0.000098423 -0.000036939 0.000049820 21 8 0.000217480 -0.000018183 -0.000079304 22 8 -0.000028265 -0.000024680 0.000030131 23 8 0.000091786 0.000001223 -0.000025003 ------------------------------------------------------------------- Cartesian Forces: Max 0.001348066 RMS 0.000297981 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000581 at pt 11 Maximum DWI gradient std dev = 0.138264615 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27510 NET REACTION COORDINATE UP TO THIS POINT = 11.54788 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.862910 0.773518 0.349204 2 6 0 -1.835824 1.432313 -0.542643 3 6 0 -1.914099 -1.424748 -0.599271 4 6 0 -2.679328 -0.758488 0.521005 5 1 0 -2.872175 1.258090 1.334526 6 1 0 -3.856545 0.983661 -0.079567 7 1 0 -2.156700 -0.972167 1.467307 8 1 0 -3.662357 -1.235045 0.629435 9 6 0 0.894454 0.659629 1.509222 10 1 0 0.455233 1.349618 2.217316 11 6 0 0.908032 -0.676596 1.511041 12 1 0 0.480010 -1.372547 2.220225 13 1 0 -1.942854 -2.511595 -0.645018 14 1 0 -1.766727 2.517818 -0.510432 15 6 0 -1.182519 -0.729186 -1.485724 16 1 0 -0.620230 -1.245919 -2.259319 17 6 0 -1.095271 0.732060 -1.418030 18 1 0 -0.406971 1.241452 -2.087613 19 6 0 1.654709 -1.136238 0.309116 20 6 0 1.643336 1.129911 0.310706 21 8 0 1.915717 -2.247182 -0.057104 22 8 0 1.899826 2.244366 -0.048640 23 8 0 2.068220 0.000344 -0.386929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511393 0.000000 3 C 2.575309 2.858693 0.000000 4 C 1.552500 2.577295 1.511455 0.000000 5 H 1.098069 2.151311 3.443123 2.183023 0.000000 6 H 1.102413 2.121094 3.137454 2.186689 1.744693 7 H 2.190046 3.150298 2.129420 1.101947 2.345971 8 H 2.179901 3.438719 2.145253 1.097821 2.708738 9 C 3.934006 3.501658 4.083913 3.969830 3.817875 10 H 3.851208 3.587917 4.609122 4.140900 3.443738 11 C 4.203891 4.024159 3.602440 3.722369 4.250192 12 H 4.391062 4.567687 3.699195 3.639482 4.352224 13 H 3.553441 3.946687 1.088189 2.230557 4.358067 14 H 2.232303 1.088179 3.946319 3.553995 2.492549 15 C 2.906681 2.447097 1.343433 2.503648 3.841615 16 H 3.989001 3.405520 2.112306 3.493948 4.925143 17 C 2.499877 1.343531 2.447992 2.913902 3.318231 18 H 3.491229 2.113050 3.405175 3.996029 4.217646 19 C 4.904861 4.416647 3.693887 4.355625 5.222734 20 C 4.520482 3.595025 4.473219 4.721832 4.631897 21 O 5.667892 5.277167 3.954471 4.864654 6.094873 22 O 5.000533 3.854678 5.320866 5.505476 5.065360 23 O 5.045367 4.161290 4.234955 4.892788 5.380783 6 7 8 9 10 6 H 0.000000 7 H 3.017872 0.000000 8 H 2.337317 1.743025 0.000000 9 C 5.020084 3.460355 5.012818 0.000000 10 H 4.899084 3.574268 5.114332 1.081849 0.000000 11 C 5.290339 3.079263 4.688023 1.336295 2.193034 12 H 5.444857 2.771178 4.439450 2.192494 2.722280 13 H 4.024768 2.622495 2.492087 4.769458 5.371475 14 H 2.628045 4.030326 4.356225 3.822795 3.707075 15 C 3.472972 3.119047 3.298391 3.900299 4.551501 16 H 4.494004 4.040224 4.195182 4.486344 5.285233 17 C 3.078867 3.515137 3.827734 3.540207 4.000148 18 H 3.999783 4.538625 4.910492 3.869038 4.391755 19 C 5.917683 3.986874 5.327623 2.289843 3.355511 20 C 5.515650 4.494077 5.817644 1.489440 2.257216 21 O 6.614973 4.531454 5.710575 3.456285 4.499219 22 O 5.892888 5.394402 6.595754 2.439077 2.832310 23 O 6.013669 4.715285 5.949680 2.325462 3.347292 11 12 13 14 15 11 C 0.000000 12 H 1.081894 0.000000 13 H 4.017880 3.921392 0.000000 14 H 4.630872 5.257305 5.034295 0.000000 15 C 3.654281 4.112417 2.112315 3.440280 0.000000 16 H 4.107959 4.614420 2.440745 4.305667 1.087028 17 C 3.817983 4.488628 3.440529 2.112705 1.465413 18 H 4.284677 5.116366 4.304112 2.442447 2.201627 19 C 1.487757 2.255682 3.967926 5.072476 3.381864 20 C 2.290184 3.355874 5.199493 3.772146 3.829995 21 O 2.437468 2.830631 3.912049 6.039133 3.734212 22 O 3.456628 4.499521 6.143372 3.705623 4.517530 23 O 2.325204 3.347312 4.739742 4.589090 3.508115 16 17 18 19 20 16 H 0.000000 17 C 2.201324 0.000000 18 H 2.502393 1.087004 0.000000 19 C 3.432817 3.746460 3.955787 0.000000 20 C 4.168132 3.262941 3.157236 2.266178 0.000000 21 O 3.504755 4.449051 4.657082 1.198515 3.407966 22 O 4.839408 3.623935 3.237987 3.408307 1.198719 23 O 3.505249 3.406795 3.249499 1.395453 1.393966 21 22 23 21 O 0.000000 22 O 4.491584 0.000000 23 O 2.276711 2.275617 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1425485 0.6594435 0.5429352 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 768.9974831403 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.09D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000027 0.000034 -0.000134 Rot= 1.000000 0.000081 0.000064 -0.000044 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.709734671 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.07D-01 1.01D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.59D-02 6.19D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.69D-04 2.63D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.16D-07 1.27D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.02D-10 3.80D-06. 52 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 7.02D-13 1.03D-07. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.85D-16 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 389 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001360261 -0.000037396 -0.000962122 2 6 -0.000094335 0.000046538 0.000296722 3 6 -0.000643835 0.000051916 -0.000115533 4 6 0.000454358 0.000260196 0.000730427 5 1 -0.000302624 -0.000132045 -0.000481691 6 1 0.000349111 -0.000272721 -0.000129423 7 1 0.000031246 0.000276741 -0.000338585 8 1 0.000399579 0.000115742 0.000209084 9 6 0.000335527 -0.000106226 0.000181972 10 1 0.000031399 -0.000012747 0.000021788 11 6 0.000483307 -0.000101338 0.000196232 12 1 0.000055718 -0.000010866 0.000019957 13 1 -0.000098782 0.000032122 -0.000045395 14 1 0.000032067 -0.000021809 0.000062196 15 6 -0.000531704 0.000102429 -0.000213443 16 1 -0.000105798 0.000025847 -0.000036040 17 6 0.000295905 -0.000049191 0.000464180 18 1 0.000051613 -0.000037966 0.000125689 19 6 0.000246743 -0.000038366 0.000033062 20 6 0.000103516 -0.000041815 0.000061947 21 8 0.000232827 -0.000021455 -0.000091537 22 8 -0.000053381 -0.000028343 0.000037159 23 8 0.000087805 0.000000752 -0.000026646 ------------------------------------------------------------------- Cartesian Forces: Max 0.001360261 RMS 0.000303937 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000661 at pt 31 Maximum DWI gradient std dev = 0.131629254 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27509 NET REACTION COORDINATE UP TO THIS POINT = 11.82297 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.877521 0.771179 0.333879 2 6 0 -1.836326 1.432702 -0.539587 3 6 0 -1.922208 -1.423732 -0.601549 4 6 0 -2.671697 -0.753621 0.527212 5 1 0 -2.921205 1.265582 1.313119 6 1 0 -3.862487 0.958127 -0.125199 7 1 0 -2.123270 -0.943714 1.464091 8 1 0 -3.645903 -1.239768 0.666270 9 6 0 0.899170 0.658110 1.511895 10 1 0 0.460701 1.347538 2.221001 11 6 0 0.914757 -0.678051 1.513803 12 1 0 0.489180 -1.374577 2.223899 13 1 0 -1.958351 -2.510101 -0.651866 14 1 0 -1.761743 2.517593 -0.501486 15 6 0 -1.189992 -0.728353 -1.488037 16 1 0 -0.634969 -1.244364 -2.267374 17 6 0 -1.091830 0.731835 -1.411539 18 1 0 -0.394033 1.239558 -2.072529 19 6 0 1.658118 -1.136764 0.309556 20 6 0 1.644772 1.129318 0.311583 21 8 0 1.918146 -2.247433 -0.058100 22 8 0 1.899192 2.244100 -0.048229 23 8 0 2.069102 0.000365 -0.387220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511503 0.000000 3 C 2.570075 2.858397 0.000000 4 C 1.550728 2.572141 1.511583 0.000000 5 H 1.097840 2.153465 3.449110 2.181074 0.000000 6 H 1.102660 2.121854 3.108834 2.184880 1.746224 7 H 2.187952 3.121605 2.130191 1.102112 2.353823 8 H 2.178257 3.445396 2.147635 1.097613 2.687076 9 C 3.957764 3.505925 4.094006 3.964048 3.873473 10 H 3.877776 3.592274 4.617898 4.134696 3.502607 11 C 4.227749 4.029907 3.616507 3.720447 4.304949 12 H 4.417139 4.574456 3.714883 3.640807 4.408025 13 H 3.547304 3.946288 1.088133 2.232556 4.363947 14 H 2.234448 1.088119 3.945860 3.547827 2.490919 15 C 2.900988 2.446929 1.343709 2.501462 3.849591 16 H 3.982207 3.405171 2.112849 3.492678 4.934231 17 C 2.497344 1.343797 2.447873 2.908834 3.324946 18 H 3.489683 2.113628 3.404734 3.989883 4.224913 19 C 4.920657 4.419767 3.705563 4.352180 5.267694 20 C 4.536507 3.596468 4.480538 4.714219 4.676515 21 O 5.680148 5.279326 3.965115 4.862172 6.135212 22 O 5.013232 3.854076 5.325622 5.496407 5.103626 23 O 5.057985 4.162592 4.243176 4.886701 5.421723 6 7 8 9 10 6 H 0.000000 7 H 3.027825 0.000000 8 H 2.346076 1.744299 0.000000 9 C 5.044151 3.421004 4.997471 0.000000 10 H 4.934192 3.535485 5.096620 1.081849 0.000000 11 C 5.308999 3.050026 4.672629 1.336254 2.193014 12 H 5.467794 2.754604 4.420779 2.192455 2.722266 13 H 3.991455 2.637810 2.489792 4.783811 5.383916 14 H 2.643227 3.996855 4.362508 3.819926 3.704082 15 C 3.441478 3.103618 3.306673 3.909791 4.559723 16 H 4.456092 4.028556 4.203810 4.500652 5.297543 17 C 3.063074 3.484334 3.837682 3.537793 3.998099 18 H 3.987664 4.501624 4.921660 3.854679 4.379113 19 C 5.920698 3.958423 5.317001 2.289803 3.355472 20 C 5.527204 4.452401 5.807720 1.489533 2.257326 21 O 6.610282 4.511074 5.700767 3.456208 4.499140 22 O 5.903947 5.350651 6.587559 2.439138 2.832399 23 O 6.014125 4.679168 5.942142 2.325512 3.347334 11 12 13 14 15 11 C 0.000000 12 H 1.081897 0.000000 13 H 4.037484 3.943329 0.000000 14 H 4.630031 5.257696 5.033783 0.000000 15 C 3.666543 4.125007 2.112861 3.440399 0.000000 16 H 4.125490 4.631652 2.441986 4.305845 1.087053 17 C 3.817303 4.489206 3.440655 2.113271 1.465482 18 H 4.272228 5.106178 4.304104 2.443804 2.201785 19 C 1.487688 2.255589 3.986130 5.070263 3.392620 20 C 2.290160 3.355866 5.211151 3.767325 3.837377 21 O 2.437340 2.830431 3.930493 6.036857 3.743373 22 O 3.456591 4.499503 6.152027 3.699012 4.522342 23 O 2.325220 3.347321 4.753194 4.585288 3.516322 16 17 18 19 20 16 H 0.000000 17 C 2.201486 0.000000 18 H 2.503175 1.087019 0.000000 19 C 3.451144 3.743801 3.941137 0.000000 20 C 4.181221 3.258241 3.138928 2.266122 0.000000 21 O 3.522135 4.446098 4.643619 1.198486 3.407909 22 O 4.849326 3.618255 3.219592 3.408279 1.198722 23 O 3.520842 3.402318 3.231547 1.395517 1.393885 21 22 23 21 O 0.000000 22 O 4.491583 0.000000 23 O 2.276775 2.275550 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1436717 0.6579011 0.5419503 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 768.8383046591 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.10D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000024 0.000033 -0.000147 Rot= 1.000000 0.000086 0.000066 -0.000037 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.709982550 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.07D-01 1.01D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.58D-02 6.18D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.66D-04 2.59D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.07D-07 1.24D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.81D-10 3.71D-06. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.83D-13 1.02D-07. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.47D-16 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 391 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001326213 -0.000055706 -0.000976646 2 6 -0.000142180 0.000049765 0.000244062 3 6 -0.000622374 0.000063090 -0.000081954 4 6 0.000418633 0.000310307 0.000669139 5 1 -0.000278319 -0.000121837 -0.000467580 6 1 0.000344713 -0.000259921 -0.000104454 7 1 0.000002453 0.000249779 -0.000317188 8 1 0.000375958 0.000117081 0.000183495 9 6 0.000376706 -0.000115214 0.000205635 10 1 0.000033323 -0.000013867 0.000023068 11 6 0.000524444 -0.000112443 0.000214756 12 1 0.000060895 -0.000011934 0.000021999 13 1 -0.000097988 0.000033844 -0.000038925 14 1 0.000024750 -0.000021193 0.000057701 15 6 -0.000533440 0.000097451 -0.000192849 16 1 -0.000104997 0.000025871 -0.000032397 17 6 0.000264713 -0.000052533 0.000451875 18 1 0.000046143 -0.000040074 0.000124745 19 6 0.000263270 -0.000042702 0.000033089 20 6 0.000110648 -0.000045427 0.000072605 21 8 0.000247384 -0.000023686 -0.000104214 22 8 -0.000073974 -0.000030980 0.000043158 23 8 0.000085451 0.000000328 -0.000029121 ------------------------------------------------------------------- Cartesian Forces: Max 0.001326213 RMS 0.000298562 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= -0.0000112383 Current lowest Hessian eigenvalue = 0.0000059646 Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000682 at pt 32 Maximum DWI gradient std dev = 0.127445916 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27506 NET REACTION COORDINATE UP TO THIS POINT = 12.09803 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.892251 0.768806 0.318153 2 6 0 -1.837649 1.433166 -0.537107 3 6 0 -1.930376 -1.422539 -0.603281 4 6 0 -2.664917 -0.748206 0.532910 5 1 0 -2.969454 1.272627 1.290273 6 1 0 -3.867604 0.932199 -0.170034 7 1 0 -2.093189 -0.915146 1.460396 8 1 0 -3.629991 -1.242996 0.700639 9 6 0 0.904699 0.656380 1.515028 10 1 0 0.467050 1.345159 2.225273 11 6 0 0.922460 -0.679717 1.516982 12 1 0 0.499687 -1.376892 2.228125 13 1 0 -1.974021 -2.508364 -0.657881 14 1 0 -1.757722 2.517389 -0.493079 15 6 0 -1.197727 -0.727508 -1.490107 16 1 0 -0.649972 -1.242811 -2.275067 17 6 0 -1.088761 0.731519 -1.405068 18 1 0 -0.381388 1.237329 -2.057307 19 6 0 1.661990 -1.137372 0.310038 20 6 0 1.646395 1.128638 0.312627 21 8 0 1.920887 -2.247721 -0.059278 22 8 0 1.898334 2.243801 -0.047758 23 8 0 2.070041 0.000379 -0.387562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511631 0.000000 3 C 2.564417 2.857976 0.000000 4 C 1.548912 2.566650 1.511690 0.000000 5 H 1.097640 2.155475 3.453860 2.179474 0.000000 6 H 1.102877 2.122835 3.079829 2.182739 1.747874 7 H 2.186073 3.093524 2.131366 1.102258 2.362865 8 H 2.176672 3.450557 2.149682 1.097414 2.666896 9 C 3.982711 3.512140 4.104484 3.959745 3.929292 10 H 3.905662 3.598629 4.626935 4.129829 3.562169 11 C 4.252932 4.037544 3.631250 3.720533 4.360050 12 H 4.444914 4.583239 3.731508 3.644684 4.464802 13 H 3.540570 3.945738 1.088073 2.234610 4.368305 14 H 2.236694 1.088056 3.945248 3.541154 2.489593 15 C 2.894853 2.446676 1.343988 2.499135 3.856173 16 H 3.974822 3.404694 2.113435 3.491329 4.941567 17 C 2.494686 1.344061 2.447681 2.903380 3.330866 18 H 3.488088 2.114251 3.404182 3.983225 4.231504 19 C 4.937074 4.424115 3.717602 4.350086 5.312178 20 C 4.552892 3.599076 4.487837 4.707280 4.720444 21 O 5.692819 5.282409 3.976065 4.860950 6.174915 22 O 5.025854 3.854110 5.330073 5.487490 5.140901 23 O 5.070785 4.164767 4.251419 4.881340 5.461708 6 7 8 9 10 6 H 0.000000 7 H 3.036369 0.000000 8 H 2.354995 1.745416 0.000000 9 C 5.068569 3.385264 4.983400 0.000000 10 H 4.969634 3.499835 5.080236 1.081852 0.000000 11 C 5.328134 3.025355 4.659239 1.336216 2.192988 12 H 5.491476 2.743287 4.405154 2.192427 2.722249 13 H 3.957415 2.653233 2.487764 4.798351 5.396393 14 H 2.658720 3.963698 4.367018 3.818944 3.703130 15 C 3.409614 3.089099 3.313760 3.919971 4.568532 16 H 4.417578 4.017951 4.211335 4.515390 5.310216 17 C 3.047549 3.454167 3.845850 3.536451 3.997059 18 H 3.976004 4.465160 4.930689 3.840976 4.367147 19 C 5.923682 3.933711 5.307428 2.289767 3.355439 20 C 5.538569 4.413493 5.797883 1.489600 2.257421 21 O 6.605361 4.494216 5.692029 3.456137 4.499067 22 O 5.914499 5.309024 6.578771 2.439163 2.832455 23 O 6.014253 4.646033 5.934688 2.325555 3.347375 11 12 13 14 15 11 C 0.000000 12 H 1.081903 0.000000 13 H 4.057534 3.965916 0.000000 14 H 4.630897 5.259874 5.033105 0.000000 15 C 3.679682 4.138618 2.113452 3.440496 0.000000 16 H 4.143581 4.649563 2.443363 4.306007 1.087077 17 C 3.817718 4.490952 3.440759 2.113898 1.465560 18 H 4.260356 5.096604 4.304079 2.445334 2.201979 19 C 1.487638 2.255521 4.004630 5.069191 3.403893 20 C 2.290131 3.355853 5.222747 3.763749 3.845017 21 O 2.437230 2.830258 3.949249 6.035447 3.752875 22 O 3.456544 4.499475 6.160394 3.693224 4.527100 23 O 2.325244 3.347342 4.766686 4.582383 3.524731 16 17 18 19 20 16 H 0.000000 17 C 2.201685 0.000000 18 H 2.504127 1.087031 0.000000 19 C 3.469734 3.741787 3.926693 0.000000 20 C 4.194429 3.254114 3.120947 2.266065 0.000000 21 O 3.539616 4.443535 4.630137 1.198457 3.407853 22 O 4.859139 3.612758 3.201313 3.408255 1.198724 23 O 3.536477 3.398222 3.213658 1.395574 1.393811 21 22 23 21 O 0.000000 22 O 4.491593 0.000000 23 O 2.276834 2.275498 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1448482 0.6561470 0.5408329 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 768.6437573752 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.11D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000042 0.000032 -0.000163 Rot= 1.000000 0.000094 0.000070 -0.000030 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.710215443 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.07D-01 1.00D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.57D-02 6.16D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.62D-04 2.55D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.97D-07 1.22D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.65D-10 3.56D-06. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.66D-13 1.02D-07. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.30D-16 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 391 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001240671 -0.000051464 -0.000928338 2 6 -0.000191789 0.000048682 0.000178515 3 6 -0.000566447 0.000071241 -0.000042505 4 6 0.000307423 0.000328704 0.000570818 5 1 -0.000243032 -0.000119823 -0.000451381 6 1 0.000334915 -0.000227766 -0.000063139 7 1 -0.000019949 0.000218748 -0.000287872 8 1 0.000328572 0.000114201 0.000143532 9 6 0.000408825 -0.000120721 0.000222257 10 1 0.000037490 -0.000014679 0.000024207 11 6 0.000554554 -0.000119807 0.000228662 12 1 0.000065213 -0.000012345 0.000023406 13 1 -0.000090578 0.000034179 -0.000029119 14 1 0.000014963 -0.000020061 0.000049268 15 6 -0.000501559 0.000088268 -0.000155451 16 1 -0.000097417 0.000024384 -0.000025157 17 6 0.000210403 -0.000051247 0.000409049 18 1 0.000035327 -0.000040976 0.000118033 19 6 0.000278547 -0.000045792 0.000033308 20 6 0.000116789 -0.000046938 0.000079215 21 8 0.000261776 -0.000023987 -0.000113709 22 8 -0.000088939 -0.000032685 0.000046854 23 8 0.000085583 -0.000000116 -0.000030451 ------------------------------------------------------------------- Cartesian Forces: Max 0.001240671 RMS 0.000279860 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000598 at pt 32 Maximum DWI gradient std dev = 0.128682221 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27501 NET REACTION COORDINATE UP TO THIS POINT = 12.37304 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.907308 0.766573 0.302052 2 6 0 -1.840061 1.433730 -0.535383 3 6 0 -1.938678 -1.421151 -0.604456 4 6 0 -2.659701 -0.742301 0.537820 5 1 0 -3.016641 1.279279 1.266192 6 1 0 -3.872318 0.906827 -0.213509 7 1 0 -2.067391 -0.886851 1.456255 8 1 0 -3.615658 -1.244752 0.731677 9 6 0 0.911395 0.654369 1.518785 10 1 0 0.474827 1.342405 2.230420 11 6 0 0.931529 -0.681662 1.520726 12 1 0 0.512103 -1.379580 2.233135 13 1 0 -1.989666 -2.506397 -0.662836 14 1 0 -1.755110 2.517258 -0.485600 15 6 0 -1.205599 -0.726674 -1.491761 16 1 0 -0.664713 -1.241352 -2.281903 17 6 0 -1.086278 0.731138 -1.398719 18 1 0 -0.369366 1.234834 -2.042132 19 6 0 1.666552 -1.138083 0.310583 20 6 0 1.648319 1.127846 0.313880 21 8 0 1.924152 -2.248051 -0.060683 22 8 0 1.897230 2.243459 -0.047219 23 8 0 2.071111 0.000386 -0.387974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511758 0.000000 3 C 2.558542 2.857419 0.000000 4 C 1.547125 2.560993 1.511790 0.000000 5 H 1.097446 2.157282 3.457405 2.178236 0.000000 6 H 1.103050 2.123982 3.051440 2.180495 1.749405 7 H 2.184367 3.066496 2.132739 1.102383 2.372619 8 H 2.175263 3.454338 2.151426 1.097220 2.648634 9 C 4.009430 3.521011 4.115684 3.957993 3.985447 10 H 3.935610 3.607868 4.636676 4.127488 3.622716 11 C 4.280096 4.047737 3.647098 3.723803 4.415667 12 H 4.475202 4.594789 3.749664 3.652473 4.522891 13 H 3.533470 3.945025 1.088010 2.236640 4.371174 14 H 2.238940 1.087992 3.944475 3.534175 2.488539 15 C 2.888488 2.446334 1.344251 2.496769 3.861350 16 H 3.967092 3.404091 2.114034 3.489967 4.947132 17 C 2.491993 1.344311 2.447404 2.897735 3.335942 18 H 3.486491 2.114899 3.403514 3.976286 4.237340 19 C 4.954593 4.430149 3.730296 4.350259 5.356223 20 C 4.569945 3.603277 4.495250 4.701769 4.763578 21 O 5.706360 5.286790 3.987594 4.861811 6.214023 22 O 5.038528 3.855036 5.334236 5.479293 5.176951 23 O 5.084077 4.168150 4.259817 4.877424 5.500641 6 7 8 9 10 6 H 0.000000 7 H 3.043544 0.000000 8 H 2.364010 1.746494 0.000000 9 C 5.093966 3.354465 4.971963 0.000000 10 H 5.006015 3.468686 5.066723 1.081854 0.000000 11 C 5.348627 3.006622 4.649363 1.336185 2.192963 12 H 5.516963 2.738634 4.394425 2.192414 2.722241 13 H 3.923821 2.668242 2.486014 4.813114 5.409059 14 H 2.673965 3.931448 4.369911 3.820755 3.705356 15 C 3.378409 3.075572 3.319709 3.930945 4.578160 16 H 4.379687 4.008366 4.217790 4.530243 5.323101 17 C 3.032756 3.425106 3.852336 3.536725 3.997667 18 H 3.965114 4.429848 4.937689 3.828501 4.356482 19 C 5.927514 3.913824 5.300042 2.289738 3.355414 20 C 5.550173 4.378416 5.789061 1.489641 2.257485 21 O 6.601188 4.481783 5.685415 3.456072 4.499007 22 O 5.924688 5.270436 6.570102 2.439148 2.832449 23 O 6.014685 4.616879 5.928182 2.325589 3.347405 11 12 13 14 15 11 C 0.000000 12 H 1.081912 0.000000 13 H 4.078109 3.989388 0.000000 14 H 4.634270 5.264706 5.032249 0.000000 15 C 3.693835 4.153509 2.114069 3.440555 0.000000 16 H 4.161877 4.667930 2.444835 4.306137 1.087095 17 C 3.819778 4.494477 3.440823 2.114556 1.465643 18 H 4.249617 5.088228 4.304026 2.446976 2.202205 19 C 1.487625 2.255501 4.023401 5.069832 3.415692 20 C 2.290106 3.355848 5.234179 3.762042 3.852847 21 O 2.437156 2.830146 3.968287 6.035370 3.762700 22 O 3.456496 4.499445 6.168312 3.688731 4.531660 23 O 2.325290 3.347391 4.780107 4.580845 3.533241 16 17 18 19 20 16 H 0.000000 17 C 2.201919 0.000000 18 H 2.505237 1.087039 0.000000 19 C 3.488043 3.740826 3.912923 0.000000 20 C 4.207292 3.250907 3.103755 2.266006 0.000000 21 O 3.556611 4.441689 4.617018 1.198425 3.407795 22 O 4.868395 3.607629 3.183467 3.408235 1.198725 23 O 3.551565 3.394807 3.196253 1.395622 1.393743 21 22 23 21 O 0.000000 22 O 4.491611 0.000000 23 O 2.276880 2.275462 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1460514 0.6540601 0.5394969 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 768.3839038632 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.12D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000070 0.000035 -0.000172 Rot= 1.000000 0.000099 0.000074 -0.000023 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.710422520 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.07D-01 1.01D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.55D-02 6.12D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.58D-04 2.50D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.85D-07 1.20D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.52D-10 3.00D-06. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.52D-13 1.01D-07. 8 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.22D-16 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001110812 -0.000026962 -0.000824552 2 6 -0.000240172 0.000044085 0.000101063 3 6 -0.000491556 0.000074856 -0.000008859 4 6 0.000147324 0.000313252 0.000445885 5 1 -0.000196867 -0.000121269 -0.000417602 6 1 0.000308562 -0.000181116 -0.000021079 7 1 -0.000041356 0.000188708 -0.000255906 8 1 0.000267572 0.000106508 0.000099887 9 6 0.000432876 -0.000123147 0.000233539 10 1 0.000043701 -0.000014554 0.000025803 11 6 0.000568541 -0.000123165 0.000232888 12 1 0.000067776 -0.000011735 0.000023320 13 1 -0.000077731 0.000031889 -0.000018543 14 1 0.000003390 -0.000017577 0.000037482 15 6 -0.000433201 0.000074483 -0.000102525 16 1 -0.000081413 0.000020418 -0.000015862 17 6 0.000139233 -0.000043997 0.000343587 18 1 0.000020931 -0.000039531 0.000105947 19 6 0.000287653 -0.000047490 0.000032595 20 6 0.000122078 -0.000046020 0.000082518 21 8 0.000275528 -0.000022428 -0.000117084 22 8 -0.000097480 -0.000034421 0.000048125 23 8 0.000085425 -0.000000787 -0.000030628 ------------------------------------------------------------------- Cartesian Forces: Max 0.001110812 RMS 0.000251204 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000470 at pt 13 Maximum DWI gradient std dev = 0.134085924 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27488 NET REACTION COORDINATE UP TO THIS POINT = 12.64792 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.922866 0.764755 0.285776 2 6 0 -1.843971 1.434442 -0.534730 3 6 0 -1.947167 -1.419581 -0.605103 4 6 0 -2.656932 -0.736017 0.541536 5 1 0 -3.061889 1.285470 1.241525 6 1 0 -3.877285 0.883434 -0.254570 7 1 0 -2.047083 -0.859312 1.451667 8 1 0 -3.604186 -1.245097 0.758343 9 6 0 0.919722 0.651999 1.523400 10 1 0 0.484826 1.339186 2.236880 11 6 0 0.942325 -0.683967 1.525143 12 1 0 0.526938 -1.382745 2.239095 13 1 0 -2.004935 -2.504257 -0.666497 14 1 0 -1.754681 2.517310 -0.479811 15 6 0 -1.213265 -0.725908 -1.492703 16 1 0 -0.678168 -1.240139 -2.287080 17 6 0 -1.084681 0.730739 -1.392669 18 1 0 -0.358544 1.232238 -2.027399 19 6 0 1.672008 -1.138925 0.311184 20 6 0 1.650694 1.126914 0.315412 21 8 0 1.928186 -2.248427 -0.062348 22 8 0 1.895871 2.243060 -0.046592 23 8 0 2.072362 0.000384 -0.388494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511862 0.000000 3 C 2.552837 2.856755 0.000000 4 C 1.545462 2.555416 1.511889 0.000000 5 H 1.097236 2.158842 3.459761 2.177243 0.000000 6 H 1.103166 2.125198 3.025246 2.178456 1.750658 7 H 2.182634 3.041108 2.134055 1.102477 2.382032 8 H 2.174171 3.456924 2.152938 1.097022 2.632739 9 C 4.038553 3.533571 4.128078 3.960190 4.041530 10 H 3.968519 3.621353 4.647823 4.129322 3.684129 11 C 4.309817 4.061303 3.664456 3.731600 4.471336 12 H 4.508698 4.609974 3.769883 3.665650 4.581942 13 H 3.526451 3.944189 1.087947 2.238552 4.372611 14 H 2.241033 1.087930 3.943584 3.527229 2.487815 15 C 2.882325 2.445939 1.344481 2.494475 3.865107 16 H 3.959528 3.403412 2.114617 3.488656 4.950948 17 C 2.489430 1.344537 2.447043 2.892145 3.340069 18 H 3.484978 2.115524 3.402763 3.969389 4.242261 19 C 4.973682 4.438457 3.743899 4.353748 5.399353 20 C 4.587973 3.609710 4.502954 4.698648 4.805337 21 O 5.721290 5.293000 3.999991 4.865734 6.252149 22 O 5.051344 3.857274 5.338147 5.472550 5.211104 23 O 5.098157 4.173197 4.268469 4.875804 5.537954 6 7 8 9 10 6 H 0.000000 7 H 3.049270 0.000000 8 H 2.373019 1.747597 0.000000 9 C 5.121135 3.330337 4.964879 0.000000 10 H 5.044110 3.443910 5.058123 1.081857 0.000000 11 C 5.371477 2.995448 4.644740 1.336158 2.192948 12 H 5.545369 2.742191 4.390644 2.192414 2.722257 13 H 3.892535 2.682208 2.484604 4.828169 5.422228 14 H 2.688072 3.900985 4.371430 3.826836 3.712651 15 C 3.349621 3.063065 3.324646 3.942732 4.588890 16 H 4.344539 3.999649 4.223294 4.544579 5.335887 17 C 3.019475 3.397754 3.857290 3.539392 4.000899 18 H 3.955519 4.396550 4.942848 3.818222 4.348194 19 C 5.933353 3.900068 5.296173 2.289719 3.355405 20 C 5.562618 4.348532 5.782421 1.489665 2.257509 21 O 6.599167 4.474891 5.682196 3.456019 4.498967 22 O 5.934742 5.236065 6.562452 2.439102 2.832363 23 O 6.016312 4.592940 5.923652 2.325622 3.347424 11 12 13 14 15 11 C 0.000000 12 H 1.081926 0.000000 13 H 4.099156 4.013806 0.000000 14 H 4.641320 5.273392 5.031263 0.000000 15 C 3.708870 4.169659 2.114683 3.440573 0.000000 16 H 4.179518 4.686030 2.446344 4.306219 1.087105 17 C 3.824104 4.500427 3.440842 2.115194 1.465729 18 H 4.240832 5.081849 4.303958 2.448599 2.202449 19 C 1.487656 2.255543 4.042264 5.073059 3.427738 20 C 2.290093 3.355856 5.245301 3.763264 3.860633 21 O 2.437126 2.830113 3.987467 6.037386 3.772624 22 O 3.456455 4.499422 6.175564 3.686383 4.535717 23 O 2.325365 3.347477 4.793210 4.581430 3.541485 16 17 18 19 20 16 H 0.000000 17 C 2.202177 0.000000 18 H 2.506440 1.087041 0.000000 19 C 3.504932 3.741403 3.900580 0.000000 20 C 4.218946 3.249119 3.088187 2.265944 0.000000 21 O 3.571997 4.441008 4.604953 1.198393 3.407731 22 O 4.876283 3.603155 3.166661 3.408217 1.198724 23 O 3.564960 3.392448 3.180059 1.395657 1.393685 21 22 23 21 O 0.000000 22 O 4.491631 0.000000 23 O 2.276907 2.275443 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1472329 0.6515085 0.5378460 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 768.0233813879 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.12D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000107 0.000045 -0.000169 Rot= 1.000000 0.000099 0.000079 -0.000016 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.710598263 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.07D-01 1.03D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.54D-02 6.08D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.55D-04 2.45D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.74D-07 1.18D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.45D-10 3.66D-06. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.44D-13 1.01D-07. 8 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.09D-16 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000954539 0.000006363 -0.000691853 2 6 -0.000281698 0.000039415 0.000016304 3 6 -0.000411528 0.000073494 0.000013812 4 6 -0.000016911 0.000277680 0.000307345 5 1 -0.000144140 -0.000111561 -0.000355757 6 1 0.000259925 -0.000132098 0.000007726 7 1 -0.000059974 0.000154194 -0.000213880 8 1 0.000197113 0.000091610 0.000060629 9 6 0.000449771 -0.000122025 0.000240346 10 1 0.000047981 -0.000014503 0.000026428 11 6 0.000564024 -0.000122791 0.000225293 12 1 0.000068201 -0.000010124 0.000021328 13 1 -0.000062119 0.000026607 -0.000009432 14 1 -0.000008512 -0.000012535 0.000023190 15 6 -0.000340538 0.000056046 -0.000040982 16 1 -0.000058812 0.000013712 -0.000007015 17 6 0.000062081 -0.000030251 0.000268978 18 1 0.000006286 -0.000034900 0.000089730 19 6 0.000287044 -0.000047720 0.000029931 20 6 0.000126913 -0.000042439 0.000083664 21 8 0.000286034 -0.000019513 -0.000114002 22 8 -0.000098243 -0.000037135 0.000048587 23 8 0.000081644 -0.000001528 -0.000030368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000954539 RMS 0.000218593 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000419 at pt 15 Maximum DWI gradient std dev = 0.137507839 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27463 NET REACTION COORDINATE UP TO THIS POINT = 12.92255 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.938890 0.763698 0.269805 2 6 0 -1.849818 1.435386 -0.535600 3 6 0 -1.955750 -1.417872 -0.605204 4 6 0 -2.657500 -0.729585 0.543662 5 1 0 -3.103571 1.291290 1.217423 6 1 0 -3.883278 0.863629 -0.291633 7 1 0 -2.033957 -0.833672 1.446957 8 1 0 -3.597091 -1.244103 0.779149 9 6 0 0.930028 0.649203 1.529044 10 1 0 0.497548 1.335400 2.244949 11 6 0 0.955035 -0.686695 1.530235 12 1 0 0.544413 -1.386474 2.245989 13 1 0 -2.019211 -2.502058 -0.668566 14 1 0 -1.757370 2.517730 -0.476824 15 6 0 -1.220211 -0.725295 -1.492574 16 1 0 -0.689018 -1.239400 -2.289655 17 6 0 -1.084313 0.730399 -1.387229 18 1 0 -0.349717 1.229795 -2.013822 19 6 0 1.678479 -1.139914 0.311803 20 6 0 1.653656 1.125825 0.317292 21 8 0 1.933202 -2.248850 -0.064289 22 8 0 1.894303 2.242587 -0.045831 23 8 0 2.073803 0.000375 -0.389160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511926 0.000000 3 C 2.547833 2.856073 0.000000 4 C 1.544044 2.550345 1.511981 0.000000 5 H 1.097020 2.160035 3.461072 2.176435 0.000000 6 H 1.103208 2.126356 3.003155 2.176829 1.751595 7 H 2.180868 3.018786 2.135129 1.102534 2.390026 8 H 2.173459 3.458496 2.154212 1.096820 2.619897 9 C 4.070297 3.550829 4.141923 3.967668 4.096255 10 H 4.004641 3.640272 4.660746 4.136770 3.745105 11 C 4.342231 4.078983 3.683393 3.745073 4.525766 12 H 4.545541 4.629522 3.792242 3.685331 4.640706 13 H 3.520158 3.943329 1.087888 2.240216 4.372902 14 H 2.242782 1.087873 3.942689 3.520892 2.487345 15 C 2.876966 2.445557 1.344658 2.492403 3.867524 16 H 3.952867 3.402741 2.115144 3.487481 4.953186 17 C 2.487233 1.344722 2.446637 2.887008 3.343085 18 H 3.483679 2.116060 3.402012 3.963049 4.245991 19 C 4.994557 4.449622 3.758428 4.361518 5.440487 20 C 4.607046 3.619058 4.511009 4.698921 4.844463 21 O 5.737974 5.301601 4.013360 4.873635 6.288439 22 O 5.064237 3.861333 5.341794 5.468110 5.242091 23 O 5.113119 4.180371 4.277311 4.877317 5.572501 6 7 8 9 10 6 H 0.000000 7 H 3.053444 0.000000 8 H 2.381389 1.748659 0.000000 9 C 5.150608 3.315247 4.964046 0.000000 10 H 5.084138 3.427854 5.056528 1.081862 0.000000 11 C 5.397405 2.993761 4.647223 1.336133 2.192939 12 H 5.577359 2.755364 4.395900 2.192416 2.722278 13 H 3.865834 2.694284 2.483552 4.843340 5.435874 14 H 2.699968 3.874187 4.371890 3.838881 3.727011 15 C 3.325487 3.052011 3.328580 3.955117 4.600678 16 H 4.314872 3.991961 4.227821 4.557477 5.347913 17 C 3.008702 3.373538 3.860817 3.545252 4.007622 18 H 3.947920 4.367099 4.946342 3.811396 4.343518 19 C 5.942345 3.894167 5.297254 2.289715 3.355418 20 C 5.576485 4.325998 5.779292 1.489681 2.257514 21 O 6.600807 4.474924 5.683752 3.455978 4.498948 22 O 5.944947 5.207976 6.556905 2.439043 2.832241 23 O 6.020094 4.576095 5.922221 2.325663 3.347447 11 12 13 14 15 11 C 0.000000 12 H 1.081945 0.000000 13 H 4.120243 4.038728 0.000000 14 H 4.653361 5.287222 5.030268 0.000000 15 C 3.724319 4.186634 2.115249 3.440566 0.000000 16 H 4.195230 4.702664 2.447785 4.306246 1.087110 17 C 3.831278 4.509343 3.440827 2.115749 1.465814 18 H 4.235050 5.078417 4.303911 2.450026 2.202688 19 C 1.487735 2.255654 4.060723 5.079896 3.439489 20 C 2.290094 3.355881 5.255797 3.768703 3.867993 21 O 2.437139 2.830161 4.006349 6.042416 3.782226 22 O 3.456429 4.499414 6.181832 3.687300 4.538897 23 O 2.325464 3.347595 4.805518 4.585046 3.548893 16 17 18 19 20 16 H 0.000000 17 C 2.202439 0.000000 18 H 2.507615 1.087035 0.000000 19 C 3.518881 3.744035 3.890710 0.000000 20 C 4.228308 3.249343 3.075453 2.265881 0.000000 21 O 3.584311 4.442015 4.594929 1.198361 3.407665 22 O 4.881858 3.599752 3.151883 3.408195 1.198719 23 O 3.575207 3.391573 3.166141 1.395668 1.393641 21 22 23 21 O 0.000000 22 O 4.491644 0.000000 23 O 2.276911 2.275436 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1483134 0.6483967 0.5358047 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 767.5290538739 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.12D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000158 0.000059 -0.000155 Rot= 1.000000 0.000094 0.000081 -0.000010 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.710743538 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.07D-01 1.04D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.54D-02 6.01D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.52D-04 2.40D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.65D-07 1.16D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.44D-10 3.56D-06. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.42D-13 1.00D-07. 8 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.04D-16 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000786435 0.000035016 -0.000557924 2 6 -0.000305217 0.000036306 -0.000065195 3 6 -0.000333605 0.000068725 0.000027749 4 6 -0.000149167 0.000237755 0.000170983 5 1 -0.000098032 -0.000085417 -0.000270316 6 1 0.000189912 -0.000088674 0.000014911 7 1 -0.000064621 0.000113840 -0.000156122 8 1 0.000120422 0.000068267 0.000031973 9 6 0.000452219 -0.000117229 0.000238265 10 1 0.000048855 -0.000015046 0.000025450 11 6 0.000540246 -0.000119831 0.000206844 12 1 0.000066487 -0.000008030 0.000017581 13 1 -0.000046225 0.000019059 -0.000002476 14 1 -0.000018220 -0.000005039 0.000008064 15 6 -0.000245205 0.000034747 0.000018370 16 1 -0.000034742 0.000005591 -0.000000014 17 6 -0.000010411 -0.000011098 0.000197001 18 1 -0.000004867 -0.000026999 0.000070552 19 6 0.000276293 -0.000046549 0.000025356 20 6 0.000129224 -0.000036437 0.000082845 21 8 0.000289856 -0.000015914 -0.000106770 22 8 -0.000090651 -0.000041087 0.000051559 23 8 0.000073884 -0.000001955 -0.000028685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000786435 RMS 0.000186950 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000300 at pt 11 Maximum DWI gradient std dev = 0.128386403 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27432 NET REACTION COORDINATE UP TO THIS POINT = 13.19686 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.955004 0.763650 0.254790 2 6 0 -1.857680 1.436634 -0.538284 3 6 0 -1.964097 -1.416098 -0.604681 4 6 0 -2.661733 -0.723318 0.544094 5 1 0 -3.140076 1.296946 1.195203 6 1 0 -3.890769 0.848538 -0.323282 7 1 0 -2.028983 -0.811336 1.442748 8 1 0 -3.595347 -1.241978 0.793054 9 6 0 0.942136 0.645992 1.535604 10 1 0 0.512725 1.331026 2.254477 11 6 0 0.969340 -0.689840 1.535784 12 1 0 0.564062 -1.390764 2.253491 13 1 0 -2.031640 -2.499950 -0.668741 14 1 0 -1.763646 2.518688 -0.477513 15 6 0 -1.225968 -0.724908 -1.491155 16 1 0 -0.696241 -1.239341 -2.289009 17 6 0 -1.085408 0.730210 -1.382790 18 1 0 -0.343627 1.227775 -2.002314 19 6 0 1.685843 -1.141035 0.312368 20 6 0 1.657196 1.124593 0.319529 21 8 0 1.939212 -2.249310 -0.066482 22 8 0 1.892674 2.242038 -0.044842 23 8 0 2.075395 0.000366 -0.389977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511951 0.000000 3 C 2.543991 2.855489 0.000000 4 C 1.542978 2.546260 1.512059 0.000000 5 H 1.096828 2.160794 3.461664 2.175827 0.000000 6 H 1.103190 2.127330 2.986608 2.175684 1.752258 7 H 2.179299 3.001201 2.135864 1.102588 2.395967 8 H 2.173088 3.459323 2.155217 1.096643 2.610580 9 C 4.103905 3.572828 4.156829 3.980701 4.147779 10 H 4.042995 3.664627 4.675054 4.150052 3.803443 11 C 4.376534 4.100694 3.703254 3.764207 4.577183 12 H 4.584772 4.653281 3.815937 3.711237 4.697275 13 H 3.515195 3.942585 1.087842 2.241519 4.372566 14 H 2.244050 1.087830 3.941940 3.515799 2.487004 15 C 2.872925 2.445259 1.344773 2.490715 3.868879 16 H 3.947772 3.402180 2.115576 3.486533 4.954273 17 C 2.485594 1.344853 2.446260 2.882781 3.344981 18 H 3.482703 2.116450 3.401377 3.957849 4.248414 19 C 5.016832 4.463692 3.773420 4.373740 5.478379 20 C 4.626755 3.631469 4.519186 4.703015 4.879583 21 O 5.756258 5.312737 4.027372 4.885709 6.321942 22 O 5.076948 3.867469 5.345097 5.466517 5.268727 23 O 5.128669 4.189742 4.286019 4.882272 5.603128 6 7 8 9 10 6 H 0.000000 7 H 3.056189 0.000000 8 H 2.388250 1.749586 0.000000 9 C 5.182032 3.310586 4.970369 0.000000 10 H 5.125271 3.421827 5.062842 1.081871 0.000000 11 C 5.426176 3.002225 4.657561 1.336109 2.192924 12 H 5.612464 2.777935 4.410862 2.192413 2.722274 13 H 3.845526 2.703666 2.482845 4.857925 5.449346 14 H 2.708845 3.853163 4.371736 3.857576 3.749157 15 C 3.307692 3.043040 3.331506 3.967533 4.612991 16 H 4.292824 3.985650 4.231305 4.567979 5.358326 17 C 3.001101 3.354156 3.863110 3.554582 4.018050 18 H 3.942738 4.343599 4.948479 3.809005 4.343301 19 C 5.954918 3.896972 5.303982 2.289731 3.355455 20 C 5.591899 4.312466 5.780493 1.489701 2.257533 21 O 6.606912 4.482423 5.690771 3.455954 4.498947 22 O 5.955467 5.188007 6.554298 2.438995 2.832149 23 O 6.026521 4.567675 5.924550 2.325719 3.347496 11 12 13 14 15 11 C 0.000000 12 H 1.081964 0.000000 13 H 4.140327 4.062930 0.000000 14 H 4.670891 5.306639 5.029425 0.000000 15 C 3.739380 4.203563 2.115714 3.440565 0.000000 16 H 4.207750 4.716524 2.449019 4.306235 1.087117 17 C 3.841433 4.521263 3.440807 2.116173 1.465902 18 H 4.233115 5.078633 4.303921 2.451108 2.202903 19 C 1.487851 2.255818 4.077855 5.090821 3.450290 20 C 2.290107 3.355915 5.265121 3.779013 3.874515 21 O 2.437182 2.830268 4.024078 6.050943 3.791024 22 O 3.456419 4.499421 6.186755 3.692211 4.540982 23 O 2.325575 3.347729 4.816329 4.592150 3.554942 16 17 18 19 20 16 H 0.000000 17 C 2.202684 0.000000 18 H 2.508624 1.087023 0.000000 19 C 3.528619 3.748993 3.884297 0.000000 20 C 4.234539 3.251970 3.066740 2.265820 0.000000 21 O 3.592392 4.445057 4.587910 1.198331 3.407603 22 O 4.884544 3.597875 3.140297 3.408161 1.198708 23 O 3.581224 3.392495 3.155603 1.395649 1.393619 21 22 23 21 O 0.000000 22 O 4.491641 0.000000 23 O 2.276892 2.275434 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1492138 0.6447662 0.5333910 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 766.8954485296 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.13D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000218 0.000072 -0.000132 Rot= 1.000000 0.000085 0.000081 -0.000005 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.710864486 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.07D-01 1.05D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.55D-02 5.92D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.52D-04 2.41D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.59D-07 1.15D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.49D-10 3.50D-06. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.46D-13 1.01D-07. 8 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.09D-16 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000629471 0.000049788 -0.000446579 2 6 -0.000305153 0.000033835 -0.000127027 3 6 -0.000264840 0.000062856 0.000037733 4 6 -0.000227543 0.000202625 0.000061605 5 1 -0.000068646 -0.000052829 -0.000183171 6 1 0.000114055 -0.000054979 0.000004463 7 1 -0.000054374 0.000076783 -0.000094867 8 1 0.000052997 0.000042603 0.000016030 9 6 0.000434343 -0.000109711 0.000224187 10 1 0.000047519 -0.000015633 0.000022873 11 6 0.000499771 -0.000115107 0.000181165 12 1 0.000062837 -0.000006170 0.000012999 13 1 -0.000032532 0.000011396 0.000002675 14 1 -0.000023645 0.000001654 -0.000004954 15 6 -0.000168403 0.000015553 0.000063603 16 1 -0.000016161 -0.000000584 0.000005974 17 6 -0.000067377 0.000007821 0.000137555 18 1 -0.000009928 -0.000017436 0.000050813 19 6 0.000257366 -0.000044034 0.000019583 20 6 0.000126683 -0.000029866 0.000080247 21 8 0.000284681 -0.000012396 -0.000098864 22 8 -0.000076600 -0.000044533 0.000058794 23 8 0.000064421 -0.000001637 -0.000024837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000629471 RMS 0.000160376 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 9 Maximum DWI gradient std dev = 0.100513775 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27431 NET REACTION COORDINATE UP TO THIS POINT = 13.47118 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.970803 0.764526 0.241037 2 6 0 -1.867125 1.438166 -0.542609 3 6 0 -1.971863 -1.414331 -0.603478 4 6 0 -2.668905 -0.717399 0.543227 5 1 0 -3.171327 1.302590 1.175390 6 1 0 -3.899640 0.837816 -0.349613 7 1 0 -2.030961 -0.792580 1.439487 8 1 0 -3.598307 -1.239110 0.800894 9 6 0 0.955338 0.642460 1.542681 10 1 0 0.529404 1.326178 2.264887 11 6 0 0.984480 -0.693307 1.541416 12 1 0 0.584846 -1.395500 2.261072 13 1 0 -2.041752 -2.498035 -0.666994 14 1 0 -1.773006 2.520180 -0.481734 15 6 0 -1.230472 -0.724749 -1.488573 16 1 0 -0.699963 -1.239977 -2.285412 17 6 0 -1.087868 0.730214 -1.379512 18 1 0 -0.340333 1.226288 -1.993266 19 6 0 1.693748 -1.142244 0.312801 20 6 0 1.661146 1.123265 0.322049 21 8 0 1.945980 -2.249779 -0.068881 22 8 0 1.891174 2.241435 -0.043516 23 8 0 2.077075 0.000376 -0.390896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511951 0.000000 3 C 2.541358 2.855068 0.000000 4 C 1.542259 2.543296 1.512122 0.000000 5 H 1.096695 2.161213 3.461899 2.175412 0.000000 6 H 1.103167 2.128094 2.975389 2.174987 1.752738 7 H 2.178110 2.988608 2.136299 1.102682 2.399984 8 H 2.172960 3.459739 2.155988 1.096522 2.604381 9 C 4.138087 3.598316 4.171917 3.997907 4.195240 10 H 4.082018 3.692956 4.689802 4.167673 3.857845 11 C 4.411409 4.125287 3.722958 3.787372 4.624750 12 H 4.624813 4.680006 3.839630 3.741351 4.750498 13 H 3.511689 3.942036 1.087812 2.242459 4.372079 14 H 2.244870 1.087805 3.941414 3.512137 2.486742 15 C 2.870234 2.445072 1.344834 2.489449 3.869589 16 H 3.944324 3.401776 2.115900 3.485831 4.954739 17 C 2.484512 1.344933 2.445966 2.879616 3.346033 18 H 3.482055 2.116694 3.400922 3.953981 4.249792 19 C 5.039738 4.479962 3.788179 4.389343 5.512734 20 C 4.646527 3.646298 4.527112 4.710234 4.910513 21 O 5.775538 5.325892 4.041443 4.901023 6.352509 22 O 5.089308 3.875455 5.348013 5.467476 5.291132 23 O 5.144350 4.200830 4.294238 4.890001 5.629808 6 7 8 9 10 6 H 0.000000 7 H 3.057946 0.000000 8 H 2.393343 1.750361 0.000000 9 C 5.214380 3.314811 4.982593 0.000000 10 H 5.166289 3.424309 5.075625 1.081883 0.000000 11 C 5.456644 3.018796 4.674207 1.336086 2.192903 12 H 5.649247 2.807305 4.433435 2.192403 2.722245 13 H 3.831499 2.710342 2.482429 4.871132 5.461810 14 H 2.714844 3.838231 4.371398 3.881745 3.777652 15 C 3.295952 3.036267 3.333597 3.979388 4.625140 16 H 4.278139 3.980778 4.233873 4.575793 5.366722 17 C 2.996386 3.339922 3.864545 3.566735 4.031424 18 H 3.939692 4.326413 4.949739 3.810845 4.347215 19 C 5.970379 3.907064 5.315399 2.289765 3.355509 20 C 5.608471 4.307062 5.785494 1.489725 2.257572 21 O 6.616897 4.496072 5.702375 3.455944 4.498958 22 O 5.966353 5.175683 6.554512 2.438961 2.832108 23 O 6.035241 4.566732 5.930147 2.325787 3.347568 11 12 13 14 15 11 C 0.000000 12 H 1.081983 0.000000 13 H 4.158390 4.085116 0.000000 14 H 4.692906 5.330572 5.028821 0.000000 15 C 3.753377 4.219612 2.116061 3.440586 0.000000 16 H 4.216730 4.727095 2.449977 4.306211 1.087130 17 C 3.853941 4.535469 3.440810 2.116459 1.465997 18 H 4.234850 5.082235 4.303999 2.451824 2.203090 19 C 1.487986 2.256006 4.092937 5.105196 3.459814 20 C 2.290123 3.355951 5.272900 3.793526 3.880072 21 O 2.437241 2.830399 4.039972 6.062492 3.798827 22 O 3.456417 4.499435 6.190252 3.700803 4.542148 23 O 2.325680 3.347857 4.825248 4.602259 3.559574 16 17 18 19 20 16 H 0.000000 17 C 2.202902 0.000000 18 H 2.509411 1.087011 0.000000 19 C 3.534135 3.755983 3.881414 0.000000 20 C 4.237758 3.256820 3.062223 2.265762 0.000000 21 O 3.596348 4.449983 4.584051 1.198305 3.407547 22 O 4.884702 3.597689 3.132359 3.408112 1.198690 23 O 3.583239 3.395127 3.148700 1.395603 1.393616 21 22 23 21 O 0.000000 22 O 4.491620 0.000000 23 O 2.276856 2.275430 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1499275 0.6408026 0.5307267 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 766.1579977583 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.13D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000271 0.000080 -0.000109 Rot= 1.000000 0.000075 0.000077 -0.000004 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.710968277 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.07D-01 1.06D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.56D-02 5.77D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.52D-04 2.43D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.55D-07 1.12D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.58D-10 3.56D-06. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.54D-13 1.02D-07. 8 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.12D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000508265 0.000052818 -0.000365118 2 6 -0.000289529 0.000031476 -0.000160977 3 6 -0.000209813 0.000056701 0.000048095 4 6 -0.000253826 0.000173644 -0.000000942 5 1 -0.000053349 -0.000028070 -0.000119927 6 1 0.000057943 -0.000033556 -0.000007470 7 1 -0.000042349 0.000052050 -0.000052021 8 1 0.000012070 0.000024480 0.000008106 9 6 0.000399487 -0.000101603 0.000201465 10 1 0.000044947 -0.000015939 0.000019397 11 6 0.000449179 -0.000108842 0.000153008 12 1 0.000057578 -0.000004968 0.000008756 13 1 -0.000022628 0.000006499 0.000006653 14 1 -0.000025356 0.000004104 -0.000013602 15 6 -0.000117161 0.000003431 0.000088816 16 1 -0.000006475 -0.000002472 0.000011928 17 6 -0.000102275 0.000019897 0.000094524 18 1 -0.000010611 -0.000009560 0.000034637 19 6 0.000233855 -0.000040473 0.000013183 20 6 0.000119491 -0.000024850 0.000076411 21 8 0.000270786 -0.000009323 -0.000092874 22 8 -0.000059815 -0.000044980 0.000068007 23 8 0.000056114 -0.000000465 -0.000020055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508265 RMS 0.000139926 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000059 at pt 9 Maximum DWI gradient std dev = 0.068004540 at pt 139 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27467 NET REACTION COORDINATE UP TO THIS POINT = 13.74585 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Maximum number of steps reached. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.477693 0.779164 0.592833 2 6 0 -1.376774 1.360470 -0.272834 3 6 0 -1.376994 -1.360699 -0.272081 4 6 0 -2.477463 -0.778770 0.593735 5 1 0 -2.411911 1.175540 1.611554 6 1 0 -3.432668 1.143187 0.191583 7 1 0 -2.410661 -1.173991 1.612837 8 1 0 -3.432683 -1.143522 0.193750 9 6 0 0.286628 0.701344 1.055242 10 1 0 -0.068639 1.339036 1.854633 11 6 0 0.286779 -0.701457 1.055226 12 1 0 -0.068068 -1.339084 1.854845 13 1 0 -1.230449 -2.436671 -0.211478 14 1 0 -1.229921 2.436416 -0.212545 15 6 0 -1.014654 -0.698833 -1.449268 16 1 0 -0.521029 -1.242472 -2.250420 17 6 0 -1.014471 0.697995 -1.449641 18 1 0 -0.520647 1.241040 -2.251071 19 6 0 1.425874 -1.142413 0.218392 20 6 0 1.425652 1.142606 0.218513 21 8 0 1.856923 -2.242120 -0.002775 22 8 0 1.856521 2.242418 -0.002491 23 8 0 1.988619 0.000180 -0.363215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516351 0.000000 3 C 2.557075 2.721169 0.000000 4 C 1.557934 2.557109 1.516348 0.000000 5 H 1.095095 2.157922 3.324401 2.204445 0.000000 6 H 1.097949 2.118867 3.272648 2.183589 1.749088 7 H 2.204476 3.323879 2.157834 1.095094 2.349531 8 H 2.183574 3.273291 2.118967 1.097943 2.903479 9 C 2.803810 2.228260 2.963351 3.169215 2.795793 10 H 2.776533 2.497557 3.677400 3.446360 2.361513 11 C 3.169914 2.963561 2.228112 2.803566 3.333999 12 H 3.447600 3.677951 2.497513 2.776604 3.446175 13 H 3.541770 3.800455 1.087596 2.225320 4.215136 14 H 2.225321 1.087593 3.800428 3.541732 2.512817 15 C 2.914642 2.399136 1.398258 2.513973 3.851523 16 H 3.999955 3.379121 2.158814 3.483083 4.933261 17 C 2.513824 1.398218 2.399227 2.914887 3.398795 18 H 3.482980 2.158851 3.379167 4.000210 4.301284 19 C 4.366979 3.789534 2.853818 3.938167 4.694934 20 C 3.938059 2.853503 3.789729 4.366553 4.082712 21 O 5.317124 4.848545 3.362685 4.613472 5.701702 22 O 4.613127 3.362308 4.848788 5.316623 4.686458 23 O 4.633443 3.631037 3.631480 4.633401 4.964459 6 7 8 9 10 6 H 0.000000 7 H 2.904096 0.000000 8 H 2.286710 1.749076 0.000000 9 C 3.843735 3.332141 4.240162 0.000000 10 H 3.757763 3.443666 4.498713 1.082539 0.000000 11 C 4.240622 2.794709 3.843430 1.402801 2.220132 12 H 4.499849 2.360840 3.757408 2.220027 2.678120 13 H 4.222276 2.513044 2.585785 3.708537 4.458092 14 H 2.586089 4.214405 4.222936 2.630148 2.612670 15 C 3.454304 3.398691 2.957045 3.150619 3.995449 16 H 4.486913 4.301181 3.802826 3.918946 4.870349 17 C 2.956263 3.851292 3.455382 2.822643 3.496250 18 H 3.802104 4.932982 4.488121 3.445964 4.131672 19 C 5.369369 4.082215 4.858619 2.323282 3.326927 20 C 4.858395 4.693406 5.369396 1.480609 2.224495 21 O 6.283141 4.686511 5.406059 3.499887 4.470172 22 O 5.405691 5.699998 6.283214 2.440957 2.823340 23 O 5.568179 4.963580 5.568552 2.323882 3.308126 11 12 13 14 15 11 C 0.000000 12 H 1.082532 0.000000 13 H 2.630111 2.612569 0.000000 14 H 3.708621 4.458520 4.873087 0.000000 15 C 2.822450 3.496156 2.144475 3.377218 0.000000 16 H 3.445656 4.131308 2.467118 4.264936 1.086763 17 C 3.150568 3.995623 3.377251 2.144512 1.396827 18 H 3.918779 4.870361 4.264893 2.467302 2.156394 19 C 1.480632 2.224528 2.985957 4.477384 2.988985 20 C 2.323293 3.326796 4.477833 2.985267 3.482454 21 O 2.440976 2.823442 3.100527 5.609038 3.566515 22 O 3.499894 4.470000 5.609539 3.099658 4.357495 23 O 2.323904 3.308079 4.040255 4.039423 3.269217 16 17 18 19 20 16 H 0.000000 17 C 2.156419 0.000000 18 H 2.483512 1.086761 0.000000 19 C 3.145707 3.482057 3.945635 0.000000 20 C 3.946365 2.989084 3.145889 2.285020 0.000000 21 O 3.421382 4.356903 4.779129 1.201696 3.419260 22 O 4.780208 3.566803 3.421958 3.419258 1.201697 23 O 3.376989 3.268917 3.376410 1.400167 1.400171 21 22 23 21 O 0.000000 22 O 4.484538 0.000000 23 O 2.274901 2.274907 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2270219 0.8506936 0.6481240 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1831595504 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.30D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.011027 -0.000636 0.001728 Rot= 0.999996 -0.002262 -0.001713 0.000773 Ang= -0.34 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683701769 A.U. after 17 cycles NFock= 17 Conv=0.26D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.00D-01 1.41D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.51D-02 2.32D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 9.23D-05 1.87D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.74D-07 8.46D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.38D-09 5.85D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.87D-12 1.40D-07. 9 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.80D-15 4.73D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 401 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052055 0.000006444 0.000044084 2 6 0.002716090 -0.000866315 0.002567758 3 6 0.002736239 0.000877862 0.002540027 4 6 0.000051800 -0.000004623 0.000035509 5 1 -0.000079436 -0.000003772 0.000003593 6 1 0.000097641 0.000005482 -0.000090089 7 1 -0.000089365 0.000006079 0.000006378 8 1 0.000099020 -0.000009039 -0.000094505 9 6 -0.002763684 0.001356927 -0.002276096 10 1 0.000222502 -0.000240146 -0.000096081 11 6 -0.002766557 -0.001335672 -0.002263088 12 1 0.000214785 0.000223949 -0.000102068 13 1 0.000090585 0.000058810 0.000094135 14 1 0.000089399 -0.000057526 0.000085464 15 6 0.000129007 0.000606026 -0.000330723 16 1 -0.000247504 0.000012484 -0.000065631 17 6 0.000148307 -0.000629443 -0.000340801 18 1 -0.000245498 -0.000006951 -0.000062778 19 6 -0.000286268 -0.000125853 -0.000195891 20 6 -0.000291550 0.000128202 -0.000193008 21 8 0.000105856 0.000073956 0.000143353 22 8 0.000109536 -0.000071861 0.000140401 23 8 -0.000092962 -0.000005019 0.000450057 ------------------------------------------------------------------- Cartesian Forces: Max 0.002766557 RMS 0.000937845 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002265 at pt 47 Maximum DWI gradient std dev = 0.052311767 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27516 NET REACTION COORDINATE UP TO THIS POINT = 0.27516 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.477307 0.779026 0.593368 2 6 0 -1.362158 1.355565 -0.259628 3 6 0 -1.362328 -1.355787 -0.258884 4 6 0 -2.477092 -0.778625 0.594215 5 1 0 -2.417824 1.174964 1.612628 6 1 0 -3.427999 1.144627 0.183879 7 1 0 -2.416792 -1.173448 1.613863 8 1 0 -3.427979 -1.144934 0.185817 9 6 0 0.272349 0.706434 1.042061 10 1 0 -0.060026 1.334352 1.859661 11 6 0 0.272494 -0.706524 1.042047 12 1 0 -0.059563 -1.334502 1.859727 13 1 0 -1.223771 -2.433348 -0.205070 14 1 0 -1.223314 2.433110 -0.206251 15 6 0 -1.014248 -0.695606 -1.450531 16 1 0 -0.534476 -1.243339 -2.257313 17 6 0 -1.014042 0.694728 -1.450881 18 1 0 -0.534053 1.241918 -2.257902 19 6 0 1.424102 -1.143071 0.217548 20 6 0 1.423886 1.143274 0.217673 21 8 0 1.857502 -2.241986 -0.002342 22 8 0 1.857113 2.242287 -0.002070 23 8 0 1.988313 0.000176 -0.361428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517747 0.000000 3 C 2.554787 2.711352 0.000000 4 C 1.557651 2.554779 1.517759 0.000000 5 H 1.095079 2.156940 3.319839 2.203903 0.000000 6 H 1.097798 2.123416 3.273394 2.184376 1.750057 7 H 2.203913 3.319357 2.156925 1.095082 2.348413 8 H 2.184375 3.273917 2.123472 1.097796 2.904846 9 C 2.786970 2.188007 2.935537 3.156800 2.789641 10 H 2.784804 2.487445 3.663478 3.450830 2.376055 11 C 3.157464 2.935755 2.187832 2.786750 3.332172 12 H 3.451978 3.663998 2.487200 2.784774 3.452517 13 H 3.539520 3.791832 1.087765 2.224360 4.213040 14 H 2.224384 1.087764 3.791812 3.539484 2.513585 15 C 2.914207 2.397206 1.406065 2.515510 3.853830 16 H 3.998867 3.380844 2.166033 3.481513 4.936764 17 C 2.515393 1.406049 2.397242 2.914396 3.403868 18 H 3.481414 2.166050 3.380855 3.999071 4.305123 19 C 4.365397 3.772814 2.834860 3.936244 4.698929 20 C 3.936131 2.834593 3.772982 4.364986 4.087252 21 O 5.317138 4.834747 3.349398 4.613676 5.706320 22 O 4.613336 3.349076 4.834965 5.316652 4.692708 23 O 4.632495 3.615674 3.616068 4.632454 4.969011 6 7 8 9 10 6 H 0.000000 7 H 2.905318 0.000000 8 H 2.289562 1.750036 0.000000 9 C 3.823750 3.330525 4.225297 0.000000 10 H 3.766628 3.450192 4.504632 1.083155 0.000000 11 C 4.225738 2.788773 3.823458 1.412958 2.223564 12 H 4.505653 2.375483 3.766183 2.223547 2.668854 13 H 4.220404 2.513795 2.582893 3.694853 4.451177 14 H 2.583220 4.212419 4.220979 2.603210 2.613141 15 C 3.447310 3.403818 2.950530 3.135931 3.998580 16 H 4.475966 4.305114 3.788262 3.916433 4.880479 17 C 2.949921 3.853628 3.448221 2.805298 3.504134 18 H 3.787701 4.936524 4.477011 3.439009 4.145790 19 C 5.364474 4.086942 4.852185 2.329597 3.322167 20 C 4.852002 4.697590 5.364466 1.482053 2.221403 21 O 6.280155 4.692918 5.401410 3.506660 4.464769 22 O 5.401096 5.704801 6.280188 2.441420 2.822377 23 O 5.562694 4.968312 5.563000 2.326610 3.302871 11 12 13 14 15 11 C 0.000000 12 H 1.083152 0.000000 13 H 2.603082 2.612706 0.000000 14 H 3.694996 4.451683 4.866458 0.000000 15 C 2.805133 3.503915 2.148213 3.373545 0.000000 16 H 3.438772 4.145343 2.470415 4.265868 1.086780 17 C 3.135821 3.998616 3.373557 2.148225 1.390334 18 H 3.916199 4.880364 4.265842 2.470484 2.153238 19 C 1.482084 2.221410 2.975677 4.469618 2.988020 20 C 2.329602 3.322098 4.470013 2.975072 3.479782 21 O 2.441443 2.822404 3.093858 5.602636 3.568682 22 O 3.506662 4.464678 5.603090 3.093078 4.355912 23 O 2.326629 3.302831 4.032862 4.032096 3.268889 16 17 18 19 20 16 H 0.000000 17 C 2.153235 0.000000 18 H 2.485257 1.086779 0.000000 19 C 3.157692 3.479325 3.956058 0.000000 20 C 3.956850 2.988102 3.157804 2.286345 0.000000 21 O 3.435659 4.355263 4.790060 1.201583 3.420002 22 O 4.791180 3.568966 3.436160 3.419996 1.201583 23 O 3.391928 3.268554 3.391293 1.400200 1.400218 21 22 23 21 O 0.000000 22 O 4.484273 0.000000 23 O 2.274499 2.274513 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2298176 0.8535212 0.6494734 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.9452759589 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.37D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000006 -0.000001 -0.000061 Rot= 1.000000 -0.000001 -0.000049 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.684693722 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.00D-01 1.36D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.48D-02 2.30D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 9.11D-05 1.76D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.79D-07 8.78D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.43D-09 5.57D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.88D-12 1.44D-07. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.77D-15 4.65D-09. InvSVY: IOpt=1 It= 1 EMax= 6.94D-16 Solved reduced A of dimension 399 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114105 -0.000032812 0.000130155 2 6 0.005945292 -0.001943337 0.005457154 3 6 0.005953397 0.001945603 0.005456343 4 6 0.000109026 0.000031868 0.000121749 5 1 -0.000202964 -0.000016227 0.000020682 6 1 0.000179769 0.000038400 -0.000250479 7 1 -0.000205169 0.000015559 0.000019310 8 1 0.000180447 -0.000037503 -0.000252715 9 6 -0.005941541 0.002477812 -0.005142802 10 1 0.000374340 -0.000339311 -0.000033816 11 6 -0.005944005 -0.002473933 -0.005146156 12 1 0.000373050 0.000337704 -0.000031293 13 1 0.000208637 0.000130680 0.000202201 14 1 0.000208079 -0.000131173 0.000201733 15 6 0.000268048 0.001253040 -0.000599241 16 1 -0.000500623 -0.000003088 -0.000176868 17 6 0.000267785 -0.001257640 -0.000597845 18 1 -0.000500756 0.000003169 -0.000176811 19 6 -0.000657014 -0.000276208 -0.000375149 20 6 -0.000654821 0.000277070 -0.000374271 21 8 0.000277494 0.000113106 0.000265896 22 8 0.000280698 -0.000112512 0.000263517 23 8 -0.000133274 -0.000000266 0.001018705 ------------------------------------------------------------------- Cartesian Forces: Max 0.005953397 RMS 0.002021715 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002384 at pt 46 Maximum DWI gradient std dev = 0.024153734 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27509 NET REACTION COORDINATE UP TO THIS POINT = 0.55025 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.477043 0.778895 0.593709 2 6 0 -1.347606 1.350739 -0.246356 3 6 0 -1.347760 -1.350957 -0.245614 4 6 0 -2.476837 -0.778495 0.594541 5 1 0 -2.423832 1.174394 1.613489 6 1 0 -3.423430 1.146079 0.176144 7 1 0 -2.422848 -1.172896 1.614706 8 1 0 -3.423414 -1.146374 0.178025 9 6 0 0.258016 0.711797 1.028984 10 1 0 -0.051266 1.329179 1.864344 11 6 0 0.258153 -0.711885 1.028969 12 1 0 -0.050802 -1.329316 1.864417 13 1 0 -1.217806 -2.430143 -0.199104 14 1 0 -1.217359 2.429906 -0.200291 15 6 0 -1.013645 -0.692422 -1.451806 16 1 0 -0.548241 -1.244407 -2.264086 17 6 0 -1.013441 0.691537 -1.452152 18 1 0 -0.547825 1.242984 -2.264675 19 6 0 1.422452 -1.143712 0.216717 20 6 0 1.422241 1.143917 0.216845 21 8 0 1.858049 -2.241834 -0.001910 22 8 0 1.857665 2.242135 -0.001641 23 8 0 1.988122 0.000176 -0.359544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519323 0.000000 3 C 2.552648 2.701696 0.000000 4 C 1.557390 2.552628 1.519338 0.000000 5 H 1.095080 2.156011 3.315356 2.203370 0.000000 6 H 1.097650 2.128248 3.274367 2.185196 1.750988 7 H 2.203375 3.314881 2.155994 1.095082 2.347291 8 H 2.185194 3.274851 2.128301 1.097647 2.906145 9 C 2.770291 2.147734 2.908277 3.144699 2.783514 10 H 2.793156 2.477099 3.649102 3.455153 2.390806 11 C 3.145341 2.908493 2.147541 2.770079 3.330578 12 H 3.456283 3.649624 2.476852 2.793140 3.458727 13 H 3.537252 3.783404 1.087976 2.223279 4.211018 14 H 2.223303 1.087975 3.783383 3.537214 2.514296 15 C 2.913836 2.395651 1.414285 2.517116 3.856119 16 H 3.997626 3.383045 2.173663 3.479698 4.940042 17 C 2.517004 1.414269 2.395681 2.914013 3.408886 18 H 3.479601 2.173677 3.383051 3.997822 4.308626 19 C 4.364012 3.756320 2.816164 3.934538 4.703029 20 C 3.934422 2.815915 3.756483 4.363614 4.091921 21 O 5.317198 4.821054 3.336205 4.613931 5.710922 22 O 4.613589 3.335901 4.821264 5.316724 4.698929 23 O 4.631716 3.600544 3.600924 4.631681 4.973629 6 7 8 9 10 6 H 0.000000 7 H 2.906592 0.000000 8 H 2.292454 1.750968 0.000000 9 C 3.803812 3.328990 4.210684 0.000000 10 H 3.775585 3.456458 4.510367 1.083809 0.000000 11 C 4.211104 2.782694 3.803528 1.423682 2.227000 12 H 4.511371 2.390277 3.775168 2.226985 2.658495 13 H 4.218407 2.514498 2.579728 3.682124 4.444225 14 H 2.580051 4.210417 4.218955 2.576771 2.614210 15 C 3.440548 3.408843 2.944386 3.121422 4.001237 16 H 4.464958 4.308630 3.773610 3.914217 4.890221 17 C 2.943807 3.855925 3.441419 2.788019 3.511626 18 H 3.773075 4.939817 4.465963 3.432162 4.159664 19 C 5.359792 4.091645 4.846022 2.336366 3.316882 20 C 4.845842 4.701739 5.359786 1.483818 2.218062 21 O 6.277236 4.699166 5.396876 3.513800 4.458758 22 O 5.396565 5.709450 6.277266 2.441926 2.821243 23 O 5.557424 4.972969 5.557723 2.329739 3.297125 11 12 13 14 15 11 C 0.000000 12 H 1.083812 0.000000 13 H 2.576632 2.613778 0.000000 14 H 3.682264 4.444731 4.860049 0.000000 15 C 2.787848 3.511415 2.151887 3.369974 0.000000 16 H 3.431918 4.159229 2.473547 4.267030 1.086778 17 C 3.121299 4.001269 3.369982 2.151898 1.383959 18 H 3.913976 4.890109 4.267004 2.473609 2.150242 19 C 1.483853 2.218072 2.966273 4.462427 2.987006 20 C 2.336374 3.316810 4.462820 2.965681 3.477078 21 O 2.441951 2.821273 3.087917 5.596665 3.570645 22 O 3.513806 4.458664 5.597115 3.087150 4.354197 23 O 2.329763 3.297085 4.026185 4.025428 3.268537 16 17 18 19 20 16 H 0.000000 17 C 2.150238 0.000000 18 H 2.487391 1.086778 0.000000 19 C 3.169883 3.476613 3.966815 0.000000 20 C 3.967607 2.987096 3.170003 2.287628 0.000000 21 O 3.450005 4.353542 4.801281 1.201422 3.420686 22 O 4.802397 3.570937 3.450509 3.420680 1.201422 23 O 3.407257 3.268204 3.406630 1.400192 1.400211 21 22 23 21 O 0.000000 22 O 4.483970 0.000000 23 O 2.274078 2.274093 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2325503 0.8562770 0.6507709 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.6874944520 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.45D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000012 0.000000 -0.000071 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.686460107 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.00D-01 1.28D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-02 2.35D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 8.95D-05 1.64D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.83D-07 9.05D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.44D-09 5.12D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.79D-12 1.45D-07. 8 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.61D-15 4.44D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 400 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000140704 -0.000067804 0.000173995 2 6 0.009444010 -0.003097910 0.008673581 3 6 0.009453058 0.003099682 0.008673044 4 6 0.000135442 0.000066506 0.000166282 5 1 -0.000325399 -0.000031151 0.000035574 6 1 0.000270822 0.000073508 -0.000403479 7 1 -0.000327460 0.000030401 0.000034881 8 1 0.000270672 -0.000073039 -0.000405812 9 6 -0.009423720 0.003804728 -0.008279586 10 1 0.000548377 -0.000450652 0.000045396 11 6 -0.009428906 -0.003803703 -0.008279386 12 1 0.000548638 0.000451727 0.000045556 13 1 0.000304258 0.000196907 0.000312189 14 1 0.000303793 -0.000196863 0.000311999 15 6 0.000475809 0.001932883 -0.000870329 16 1 -0.000803844 -0.000031617 -0.000312929 17 6 0.000473528 -0.001936045 -0.000868718 18 1 -0.000804394 0.000031606 -0.000312996 19 6 -0.001015034 -0.000416412 -0.000591792 20 6 -0.001011975 0.000417041 -0.000590380 21 8 0.000441796 0.000170234 0.000383245 22 8 0.000445339 -0.000169584 0.000380986 23 8 -0.000115515 -0.000000442 0.001678676 ------------------------------------------------------------------- Cartesian Forces: Max 0.009453058 RMS 0.003211963 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001488 at pt 46 Maximum DWI gradient std dev = 0.012425090 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27511 NET REACTION COORDINATE UP TO THIS POINT = 0.82536 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.476828 0.778766 0.593969 2 6 0 -1.333116 1.345968 -0.233032 3 6 0 -1.333257 -1.346184 -0.232290 4 6 0 -2.476629 -0.778367 0.594791 5 1 0 -2.429766 1.173786 1.614257 6 1 0 -3.418890 1.147606 0.168585 7 1 0 -2.428814 -1.172301 1.615466 8 1 0 -3.418880 -1.147896 0.170431 9 6 0 0.243643 0.717348 1.015970 10 1 0 -0.042463 1.323565 1.868528 11 6 0 0.243772 -0.717433 1.015955 12 1 0 -0.041994 -1.323685 1.868608 13 1 0 -1.212426 -2.426997 -0.193411 14 1 0 -1.211986 2.426762 -0.194601 15 6 0 -1.012916 -0.689357 -1.453035 16 1 0 -0.562565 -1.245694 -2.270806 17 6 0 -1.012716 0.688468 -1.453379 18 1 0 -0.562159 1.244271 -2.271399 19 6 0 1.420886 -1.144320 0.215830 20 6 0 1.420678 1.144525 0.215960 21 8 0 1.858565 -2.241654 -0.001496 22 8 0 1.858185 2.241956 -0.001229 23 8 0 1.988046 0.000175 -0.357586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521094 0.000000 3 C 2.550661 2.692152 0.000000 4 C 1.557133 2.550630 1.521111 0.000000 5 H 1.095099 2.155171 3.310939 2.202819 0.000000 6 H 1.097487 2.133330 3.275600 2.186065 1.751862 7 H 2.202821 3.310465 2.155153 1.095102 2.346088 8 H 2.186063 3.276057 2.133383 1.097483 2.907436 9 C 2.753692 2.107448 2.881481 3.132800 2.777301 10 H 2.801328 2.466342 3.634164 3.459146 2.405473 11 C 3.133425 2.881696 2.107242 2.753484 3.329037 12 H 3.460263 3.634685 2.466099 2.801326 3.464609 13 H 3.534911 3.775103 1.088241 2.222038 4.208946 14 H 2.222062 1.088239 3.775083 3.534872 2.514936 15 C 2.913528 2.394469 1.422764 2.518724 3.858373 16 H 3.996220 3.385703 2.181654 3.477597 4.943080 17 C 2.518613 1.422747 2.394496 2.913700 3.413788 18 H 3.477498 2.181665 3.385708 3.996412 4.311757 19 C 4.362731 3.739991 2.797654 3.932957 4.707094 20 C 3.932839 2.797420 3.740150 4.362343 4.096586 21 O 5.317250 4.807439 3.323080 4.614182 5.715389 22 O 4.613840 3.322789 4.807644 5.316785 4.705029 23 O 4.631064 3.585636 3.586006 4.631033 4.978211 6 7 8 9 10 6 H 0.000000 7 H 2.907866 0.000000 8 H 2.295502 1.751843 0.000000 9 C 3.783825 3.327491 4.196205 0.000000 10 H 3.784314 3.462377 4.515733 1.084533 0.000000 11 C 4.196607 2.776515 3.783547 1.434781 2.230355 12 H 4.516723 2.404976 3.783922 2.230335 2.647250 13 H 4.216315 2.515135 2.576222 3.670101 4.437017 14 H 2.576542 4.208357 4.216848 2.550772 2.615594 15 C 3.434063 3.413752 2.938462 3.107047 4.003301 16 H 4.453886 4.311773 3.758688 3.912339 4.899560 17 C 2.937898 3.858186 3.434910 2.770732 3.518495 18 H 3.758162 4.942869 4.454868 3.425458 4.173173 19 C 5.355239 4.096334 4.839980 2.343486 3.311081 20 C 4.839802 4.705836 5.355239 1.485903 2.214457 21 O 6.274356 4.705285 5.392336 3.521207 4.452155 22 O 5.392027 5.713949 6.274390 2.442513 2.819911 23 O 5.552334 4.977579 5.552631 2.333224 3.290883 11 12 13 14 15 11 C 0.000000 12 H 1.084537 0.000000 13 H 2.550625 2.615174 0.000000 14 H 3.670238 4.437518 4.853760 0.000000 15 C 2.770554 3.518292 2.155423 3.366524 0.000000 16 H 3.425207 4.172749 2.476564 4.268408 1.086774 17 C 3.106917 4.003331 3.366530 2.155434 1.377825 18 H 3.912098 4.899452 4.268383 2.476621 2.147515 19 C 1.485943 2.214467 2.957544 4.455681 2.985883 20 C 2.343499 3.310999 4.456074 2.956961 3.474342 21 O 2.442542 2.819944 3.082559 5.591036 3.572394 22 O 3.521218 4.452052 5.591485 3.081801 4.352420 23 O 2.333253 3.290837 4.020091 4.019340 3.268216 16 17 18 19 20 16 H 0.000000 17 C 2.147511 0.000000 18 H 2.489965 1.086774 0.000000 19 C 3.182407 3.473872 3.977957 0.000000 20 C 3.978744 2.985982 3.182538 2.288845 0.000000 21 O 3.464618 4.351762 4.812904 1.201223 3.421292 22 O 4.814012 3.572693 3.465128 3.421287 1.201223 23 O 3.423188 3.267886 3.422572 1.400123 1.400142 21 22 23 21 O 0.000000 22 O 4.483610 0.000000 23 O 2.273624 2.273639 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2352470 0.8589829 0.6520296 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.4214240753 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.54D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000033 0.000000 -0.000083 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.689049514 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.99D-01 1.17D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.45D-02 2.50D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 8.78D-05 1.51D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.81D-07 9.13D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.36D-09 4.57D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.59D-12 1.40D-07. 8 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.39D-15 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 400 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175083 -0.000102102 0.000196285 2 6 0.013030544 -0.004258684 0.012008430 3 6 0.013041014 0.004261218 0.012007049 4 6 0.000169470 0.000100263 0.000189071 5 1 -0.000448587 -0.000047059 0.000049108 6 1 0.000366752 0.000112788 -0.000555123 7 1 -0.000450648 0.000046369 0.000048596 8 1 0.000366395 -0.000112529 -0.000557378 9 6 -0.013038019 0.005233821 -0.011507401 10 1 0.000716813 -0.000579542 0.000100607 11 6 -0.013044270 -0.005233214 -0.011506274 12 1 0.000717323 0.000580979 0.000100876 13 1 0.000387172 0.000263765 0.000420124 14 1 0.000386695 -0.000263652 0.000420038 15 6 0.000741855 0.002553337 -0.001101508 16 1 -0.001140716 -0.000070850 -0.000446977 17 6 0.000738667 -0.002556248 -0.001100005 18 1 -0.001141480 0.000070908 -0.000447187 19 6 -0.001369368 -0.000538397 -0.000868552 20 6 -0.001365381 0.000538762 -0.000866673 21 8 0.000588616 0.000254331 0.000503481 22 8 0.000592526 -0.000253667 0.000501319 23 8 -0.000020456 -0.000000597 0.002412095 ------------------------------------------------------------------- Cartesian Forces: Max 0.013044270 RMS 0.004440953 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000437 at pt 48 Maximum DWI gradient std dev = 0.008168742 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 1.10047 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.476618 0.778637 0.594176 2 6 0 -1.318666 1.341243 -0.219687 3 6 0 -1.318797 -1.341456 -0.218947 4 6 0 -2.476425 -0.778241 0.594991 5 1 0 -2.435668 1.173151 1.614966 6 1 0 -3.414291 1.149221 0.161140 7 1 0 -2.434740 -1.171673 1.616171 8 1 0 -3.414287 -1.149509 0.162960 9 6 0 0.229221 0.722996 1.002984 10 1 0 -0.033869 1.317563 1.872009 11 6 0 0.229344 -0.723081 1.002971 12 1 0 -0.033393 -1.317666 1.872095 13 1 0 -1.207442 -2.423856 -0.187871 14 1 0 -1.207009 2.423623 -0.189061 15 6 0 -1.012081 -0.686468 -1.454158 16 1 0 -0.577458 -1.247207 -2.277406 17 6 0 -1.011884 0.685576 -1.454501 18 1 0 -0.577061 1.245786 -2.278003 19 6 0 1.419357 -1.144888 0.214849 20 6 0 1.419154 1.145093 0.214981 21 8 0 1.859050 -2.241440 -0.001088 22 8 0 1.858673 2.241743 -0.000822 23 8 0 1.988087 0.000175 -0.355543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523073 0.000000 3 C 2.548826 2.682699 0.000000 4 C 1.556878 2.548787 1.523092 0.000000 5 H 1.095139 2.154506 3.306642 2.202258 0.000000 6 H 1.097307 2.138585 3.277047 2.186991 1.752680 7 H 2.202257 3.306167 2.154487 1.095142 2.344824 8 H 2.186988 3.277482 2.138638 1.097304 2.908739 9 C 2.737113 2.067150 2.855072 3.121008 2.771063 10 H 2.808971 2.454884 3.618496 3.462549 2.419827 11 C 3.121618 2.855287 2.066933 2.736910 3.327540 12 H 3.463656 3.619016 2.454646 2.808982 3.470044 13 H 3.532473 3.766876 1.088557 2.220639 4.206806 14 H 2.220664 1.088555 3.766857 3.532433 2.515511 15 C 2.913258 2.393643 1.431374 2.520265 3.860609 16 H 3.994601 3.388757 2.189913 3.475150 4.945871 17 C 2.520155 1.431356 2.393668 2.913426 3.418554 18 H 3.475048 2.189922 3.388762 3.994792 4.314499 19 C 4.361474 3.723767 2.779264 3.931419 4.711141 20 C 3.931300 2.779042 3.723922 4.361096 4.101268 21 O 5.317257 4.793880 3.310007 4.614391 5.719761 22 O 4.614049 3.309726 4.794080 5.316800 4.711053 23 O 4.630503 3.570930 3.571290 4.630476 4.982809 6 7 8 9 10 6 H 0.000000 7 H 2.909155 0.000000 8 H 2.298731 1.752662 0.000000 9 C 3.763715 3.326027 4.181754 0.000000 10 H 3.792448 3.467842 4.520455 1.085325 0.000000 11 C 4.182137 2.770305 3.763443 1.446076 2.233547 12 H 4.521435 2.419354 3.792078 2.233522 2.635229 13 H 4.214128 2.515708 2.572393 3.658526 4.429288 14 H 2.572710 4.206226 4.214649 2.525047 2.616799 15 C 3.427763 3.418524 2.932588 3.092728 4.004550 16 H 4.442635 4.314527 3.743332 3.910677 4.908276 17 C 2.932034 3.860429 3.428594 2.753357 3.524427 18 H 3.742810 4.945672 4.443601 3.418812 4.186025 19 C 5.350699 4.101034 4.833925 2.350866 3.304800 20 C 4.833747 4.709908 5.350706 1.488307 2.210603 21 O 6.271446 4.711323 5.387700 3.528794 4.445013 22 O 5.387391 5.718345 6.271484 2.443222 2.818390 23 O 5.547338 4.982196 5.547635 2.337023 3.284175 11 12 13 14 15 11 C 0.000000 12 H 1.085329 0.000000 13 H 2.524896 2.616392 0.000000 14 H 3.658661 4.429784 4.847480 0.000000 15 C 2.753173 3.524231 2.158742 3.363203 0.000000 16 H 3.418554 4.185610 2.479424 4.269955 1.086767 17 C 3.092593 4.004581 3.363208 2.158753 1.372045 18 H 3.910437 4.908175 4.269931 2.479478 2.145127 19 C 1.488351 2.210611 2.949241 4.449181 2.984565 20 C 2.350883 3.304710 4.449573 2.948664 3.471534 21 O 2.443254 2.818424 3.077587 5.585595 3.573898 22 O 3.528809 4.444899 5.586042 3.076836 4.350613 23 O 2.337057 3.284123 4.014405 4.013658 3.267941 16 17 18 19 20 16 H 0.000000 17 C 2.145123 0.000000 18 H 2.492993 1.086767 0.000000 19 C 3.195164 3.471061 3.989401 0.000000 20 C 3.990182 2.984673 3.195306 2.289981 0.000000 21 O 3.479468 4.349954 4.824907 1.200994 3.421813 22 O 4.826006 3.574204 3.479983 3.421809 1.200995 23 O 3.439700 3.267615 3.439096 1.399989 1.400007 21 22 23 21 O 0.000000 22 O 4.483183 0.000000 23 O 2.273132 2.273148 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2379385 0.8616633 0.6532603 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.1588982878 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.62D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000054 0.000000 -0.000097 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.692464256 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.99D-01 1.05D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.43D-02 2.58D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 8.60D-05 1.35D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.73D-07 9.23D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.23D-09 4.13D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.35D-12 1.44D-07. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.19D-15 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 399 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000243324 -0.000134732 0.000207943 2 6 0.016519805 -0.005369821 0.015245247 3 6 0.016531426 0.005373111 0.015242775 4 6 0.000237469 0.000132433 0.000201084 5 1 -0.000569899 -0.000062519 0.000060905 6 1 0.000469150 0.000154977 -0.000702570 7 1 -0.000571976 0.000061884 0.000060530 8 1 0.000468648 -0.000154899 -0.000704764 9 6 -0.016584701 0.006613588 -0.014668512 10 1 0.000851629 -0.000716491 0.000114504 11 6 -0.016591563 -0.006613230 -0.014666239 12 1 0.000852287 0.000718196 0.000114853 13 1 0.000464403 0.000330953 0.000526831 14 1 0.000463905 -0.000330784 0.000526836 15 6 0.001043389 0.003034995 -0.001228948 16 1 -0.001492629 -0.000119855 -0.000567138 17 6 0.001039566 -0.003037825 -0.001227481 18 1 -0.001493551 0.000119983 -0.000567460 19 6 -0.001735069 -0.000631492 -0.001218461 20 6 -0.001730103 0.000631567 -0.001216120 21 8 0.000711621 0.000367556 0.000632626 22 8 0.000715901 -0.000366907 0.000630554 23 8 0.000156966 -0.000000689 0.003203005 ------------------------------------------------------------------- Cartesian Forces: Max 0.016591563 RMS 0.005638522 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001394 at pt 13 Maximum DWI gradient std dev = 0.006039432 at pt 16 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 1.37559 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.476374 0.778509 0.594349 2 6 0 -1.304234 1.336554 -0.206354 3 6 0 -1.304355 -1.336764 -0.205617 4 6 0 -2.476185 -0.778114 0.595158 5 1 0 -2.441586 1.172499 1.615636 6 1 0 -3.409547 1.150933 0.153734 7 1 0 -2.440678 -1.171028 1.616838 8 1 0 -3.409548 -1.151222 0.155533 9 6 0 0.214749 0.728655 0.989995 10 1 0 -0.025745 1.311230 1.874610 11 6 0 0.214867 -0.728740 0.989984 12 1 0 -0.025262 -1.311318 1.874703 13 1 0 -1.202672 -2.420675 -0.182371 14 1 0 -1.202243 2.420444 -0.183562 15 6 0 -1.011153 -0.683801 -1.455121 16 1 0 -0.592916 -1.248950 -2.283813 17 6 0 -1.010960 0.682907 -1.455462 18 1 0 -0.592528 1.247530 -2.284414 19 6 0 1.417820 -1.145412 0.213740 20 6 0 1.417622 1.145617 0.213874 21 8 0 1.859507 -2.241188 -0.000674 22 8 0 1.859133 2.241490 -0.000410 23 8 0 1.988250 0.000174 -0.353397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525271 0.000000 3 C 2.547146 2.673319 0.000000 4 C 1.556623 2.547099 1.525292 0.000000 5 H 1.095202 2.154096 3.302523 2.201696 0.000000 6 H 1.097111 2.143935 3.278659 2.187977 1.753446 7 H 2.201693 3.302045 2.154075 1.095204 2.343527 8 H 2.187975 3.279076 2.143989 1.097108 2.910074 9 C 2.720508 2.026846 2.828980 3.109241 2.764876 10 H 2.815749 2.442456 3.601953 3.465114 2.433639 11 C 3.109839 2.829193 2.026621 2.720310 3.326092 12 H 3.466212 3.602471 2.442224 2.815771 3.474922 13 H 3.529927 3.758678 1.088918 2.219097 4.204597 14 H 2.219122 1.088916 3.758660 3.529887 2.516038 15 C 2.912996 2.393146 1.439996 2.521678 3.862840 16 H 3.992721 3.392144 2.198353 3.472300 4.948404 17 C 2.521567 1.439977 2.393170 2.913162 3.423161 18 H 3.472194 2.198360 3.392149 3.992911 4.316832 19 C 4.360170 3.707589 2.760927 3.929843 4.715192 20 C 3.929724 2.760715 3.707742 4.359800 4.105989 21 O 5.317187 4.780356 3.296970 4.614524 5.724082 22 O 4.614181 3.296697 4.780551 5.316737 4.717046 23 O 4.629999 3.556401 3.556753 4.629975 4.987472 6 7 8 9 10 6 H 0.000000 7 H 2.910478 0.000000 8 H 2.302156 1.753429 0.000000 9 C 3.743417 3.324608 4.167228 0.000000 10 H 3.799635 3.472744 4.524270 1.086174 0.000000 11 C 4.167596 2.764142 3.743151 1.457395 2.236500 12 H 4.525240 2.433189 3.799285 2.236471 2.622548 13 H 4.211846 2.516234 2.568266 3.647164 4.420797 14 H 2.568582 4.204025 4.212360 2.499451 2.617360 15 C 3.421543 3.423136 2.926600 3.078386 4.004783 16 H 4.431082 4.316871 3.727382 3.909101 4.916166 17 C 2.926051 3.862667 3.422361 2.735821 3.529138 18 H 3.726861 4.948217 4.432038 3.412138 4.197950 19 C 5.346052 4.105770 4.827723 2.358406 3.298099 20 C 4.827546 4.713982 5.346068 1.491014 2.206531 21 O 6.268433 4.717328 5.382877 3.536470 4.437402 22 O 5.382570 5.722686 6.268477 2.444089 2.816709 23 O 5.542349 4.986877 5.542648 2.341088 3.277050 11 12 13 14 15 11 C 0.000000 12 H 1.086180 0.000000 13 H 2.499296 2.616968 0.000000 14 H 3.647296 4.421287 4.841119 0.000000 15 C 2.735632 3.528950 2.161782 3.360017 0.000000 16 H 3.411874 4.197544 2.482096 4.271626 1.086760 17 C 3.078247 4.004813 3.360020 2.161794 1.366708 18 H 3.908864 4.916071 4.271603 2.482148 2.143132 19 C 1.491062 2.206538 2.941119 4.442736 2.982967 20 C 2.358427 3.297999 4.443129 2.940549 3.468611 21 O 2.444125 2.816745 3.072812 5.580195 3.575131 22 O 3.536489 4.437278 5.580640 3.072066 4.348799 23 O 2.341127 3.276991 4.008958 4.008216 3.267726 16 17 18 19 20 16 H 0.000000 17 C 2.143128 0.000000 18 H 2.496481 1.086760 0.000000 19 C 3.208045 3.468135 4.001056 0.000000 20 C 4.001832 2.983084 3.208198 2.291029 0.000000 21 O 3.494516 4.348140 4.837262 1.200744 3.422242 22 O 4.838352 3.575443 3.495035 3.422239 1.200745 23 O 3.456767 3.267404 3.456174 1.399786 1.399804 21 22 23 21 O 0.000000 22 O 4.482678 0.000000 23 O 2.272596 2.272613 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2406554 0.8643424 0.6544737 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.9115606811 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.70D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000076 0.000000 -0.000111 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.696661109 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.98D-01 9.77D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.42D-02 2.58D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 8.59D-05 1.16D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.58D-07 9.42D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.08D-09 3.84D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.13D-12 1.44D-07. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.02D-15 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 397 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000364969 -0.000164081 0.000218012 2 6 0.019740962 -0.006378471 0.018186836 3 6 0.019753207 0.006382340 0.018183011 4 6 0.000358969 0.000161371 0.000211436 5 1 -0.000686267 -0.000076112 0.000070788 6 1 0.000577682 0.000198527 -0.000843145 7 1 -0.000688367 0.000075516 0.000070526 8 1 0.000577067 -0.000198614 -0.000845287 9 6 -0.019871452 0.007806492 -0.017616262 10 1 0.000930512 -0.000851369 0.000077119 11 6 -0.019878382 -0.007806134 -0.017612529 12 1 0.000931243 0.000853291 0.000077521 13 1 0.000541749 0.000397270 0.000632289 14 1 0.000541222 -0.000397052 0.000632384 15 6 0.001357057 0.003327880 -0.001206448 16 1 -0.001841782 -0.000175531 -0.000662523 17 6 0.001352753 -0.003330673 -0.001205022 18 1 -0.001842831 0.000175728 -0.000662933 19 6 -0.002126919 -0.000689434 -0.001643859 20 6 -0.002120954 0.000689179 -0.001641135 21 8 0.000806524 0.000507838 0.000774254 22 8 0.000811170 -0.000507242 0.000772288 23 8 0.000411867 -0.000000721 0.004032680 ------------------------------------------------------------------- Cartesian Forces: Max 0.019878382 RMS 0.006740395 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002259 at pt 18 Maximum DWI gradient std dev = 0.004774085 at pt 16 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 1.65072 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.476060 0.778381 0.594503 2 6 0 -1.289803 1.331896 -0.193066 3 6 0 -1.289915 -1.332103 -0.192332 4 6 0 -2.475876 -0.777989 0.595308 5 1 0 -2.447567 1.171846 1.616279 6 1 0 -3.404576 1.152749 0.146291 7 1 0 -2.446676 -1.170379 1.617480 8 1 0 -3.404583 -1.153039 0.148074 9 6 0 0.200233 0.734246 0.976973 10 1 0 -0.018335 1.304623 1.876202 11 6 0 0.200346 -0.734330 0.976965 12 1 0 -0.017847 -1.304696 1.876300 13 1 0 -1.197950 -2.417420 -0.176819 14 1 0 -1.197525 2.417191 -0.178008 15 6 0 -1.010145 -0.681384 -1.455873 16 1 0 -0.608941 -1.250919 -2.289961 17 6 0 -1.009955 0.680488 -1.456213 18 1 0 -0.608562 1.249501 -2.290566 19 6 0 1.416229 -1.145889 0.212474 20 6 0 1.416035 1.146094 0.212610 21 8 0 1.859938 -2.240891 -0.000243 22 8 0 1.859566 2.241194 0.000020 23 8 0 1.988537 0.000174 -0.351128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527694 0.000000 3 C 2.545622 2.663998 0.000000 4 C 1.556370 2.545568 1.527718 0.000000 5 H 1.095286 2.154011 3.298634 2.201144 0.000000 6 H 1.096899 2.149308 3.280388 2.189029 1.754165 7 H 2.201138 3.298152 2.153989 1.095289 2.342225 8 H 2.189026 3.280788 2.149363 1.096895 2.911459 9 C 2.703845 1.986550 2.803143 3.097431 2.758813 10 H 2.821364 2.428836 3.584421 3.466622 2.446703 11 C 3.098019 2.803356 1.986320 2.703651 3.324706 12 H 3.467712 3.584935 2.428610 2.821395 3.479139 13 H 3.527272 3.750476 1.089317 2.217433 4.202329 14 H 2.217458 1.089315 3.750459 3.527232 2.516536 15 C 2.912707 2.392945 1.448531 2.522904 3.865069 16 H 3.990529 3.395802 2.206890 3.468989 4.950660 17 C 2.522793 1.448512 2.392968 2.912871 3.427588 18 H 3.468880 2.206895 3.395807 3.990720 4.318727 19 C 4.358747 3.691407 2.742583 3.928154 4.719267 20 C 3.928035 2.742380 3.691558 4.358385 4.110762 21 O 5.317012 4.766849 3.283957 4.614548 5.728395 22 O 4.614205 3.283691 4.767041 5.316567 4.723049 23 O 4.629520 3.542030 3.542376 4.629499 4.992246 6 7 8 9 10 6 H 0.000000 7 H 2.911853 0.000000 8 H 2.305788 1.754150 0.000000 9 C 3.722879 3.323246 4.152543 0.000000 10 H 3.805560 3.476983 4.526942 1.087068 0.000000 11 C 4.152897 2.758101 3.722619 1.468576 2.239147 12 H 4.527903 2.446271 3.805227 2.239113 2.609319 13 H 4.209478 2.516731 2.563873 3.635815 4.411348 14 H 2.564187 4.201762 4.209985 2.473866 2.616883 15 C 3.415300 3.427569 2.920348 3.063946 4.003828 16 H 4.419108 4.318778 3.710688 3.907493 4.923060 17 C 2.919805 3.864901 3.416109 2.718058 3.532399 18 H 3.710166 4.950485 4.420056 3.405356 4.208725 19 C 5.341187 4.110556 4.821247 2.366011 3.291045 20 C 4.821072 4.718075 5.341211 1.494003 2.202291 21 O 6.265252 4.723341 5.377788 3.544152 4.429405 22 O 5.377481 5.727017 6.265302 2.445142 2.814913 23 O 5.537285 4.991665 5.537585 2.345367 3.269576 11 12 13 14 15 11 C 0.000000 12 H 1.087073 0.000000 13 H 2.473710 2.616505 0.000000 14 H 3.635944 4.411832 4.834611 0.000000 15 C 2.717866 3.532216 2.164503 3.356965 0.000000 16 H 3.405086 4.208327 2.484557 4.273383 1.086755 17 C 3.063804 4.003858 3.356967 2.164515 1.361873 18 H 3.907259 4.922970 4.273361 2.484608 2.141565 19 C 1.494054 2.202296 2.932963 4.436184 2.981013 20 C 2.366037 3.290935 4.436576 2.932399 3.465525 21 O 2.445181 2.814951 3.068065 5.574712 3.576073 22 O 3.544175 4.429271 5.575156 3.067324 4.346991 23 O 2.345412 3.269510 4.003604 4.002866 3.267580 16 17 18 19 20 16 H 0.000000 17 C 2.141561 0.000000 18 H 2.500420 1.086755 0.000000 19 C 3.220951 3.465045 4.012840 0.000000 20 C 4.013609 2.981138 3.221114 2.291983 0.000000 21 O 3.509732 4.346331 4.849939 1.200482 3.422576 22 O 4.851020 3.576390 3.510256 3.422575 1.200483 23 O 3.474363 3.267261 3.473782 1.399516 1.399533 21 22 23 21 O 0.000000 22 O 4.482086 0.000000 23 O 2.272010 2.272028 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2434264 0.8670422 0.6556795 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.6902315322 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.76D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000100 0.000000 -0.000126 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.701557338 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.98D-01 9.33D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.40D-02 2.38D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 8.70D-05 1.29D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.40D-07 9.52D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 9.53D-10 3.66D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.70D-13 1.28D-07. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.09D-16 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 398 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000552409 -0.000188594 0.000232298 2 6 0.022544245 -0.007237244 0.020673434 3 6 0.022556471 0.007241405 0.020667959 4 6 0.000546329 0.000185493 0.000225955 5 1 -0.000794084 -0.000086617 0.000078215 6 1 0.000690717 0.000241318 -0.000973998 7 1 -0.000796209 0.000086036 0.000078049 8 1 0.000690008 -0.000241557 -0.000976095 9 6 -0.022728603 0.008709699 -0.020226545 10 1 0.000939958 -0.000974463 -0.000011579 11 6 -0.022734998 -0.008708983 -0.020221010 12 1 0.000940694 0.000976556 -0.000011134 13 1 0.000622941 0.000460400 0.000735338 14 1 0.000622379 -0.000460148 0.000735523 15 6 0.001661763 0.003418117 -0.001012017 16 1 -0.002171985 -0.000233892 -0.000725350 17 6 0.001657092 -0.003420870 -0.001010659 18 1 -0.002173139 0.000234155 -0.000725824 19 6 -0.002554692 -0.000710822 -0.002136815 20 6 -0.002547758 0.000710205 -0.002133845 21 8 0.000870406 0.000669963 0.000929266 22 8 0.000875418 -0.000669457 0.000927430 23 8 0.000730639 -0.000000703 0.004881406 ------------------------------------------------------------------- Cartesian Forces: Max 0.022734998 RMS 0.007693188 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002950 at pt 28 Maximum DWI gradient std dev = 0.003929744 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 1.92584 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.475645 0.778254 0.594650 2 6 0 -1.275363 1.327266 -0.179851 3 6 0 -1.275468 -1.327471 -0.179120 4 6 0 -2.475465 -0.777864 0.595451 5 1 0 -2.453647 1.171203 1.616898 6 1 0 -3.399308 1.154668 0.138746 7 1 0 -2.452771 -1.169740 1.618099 8 1 0 -3.399320 -1.154960 0.140513 9 6 0 0.185686 0.739698 0.963891 10 1 0 -0.011851 1.297794 1.876702 11 6 0 0.185795 -0.739781 0.963887 12 1 0 -0.011357 -1.297851 1.876805 13 1 0 -1.193132 -2.414072 -0.171134 14 1 0 -1.192711 2.413844 -0.172322 15 6 0 -1.009066 -0.679232 -1.456373 16 1 0 -0.625545 -1.253106 -2.295786 17 6 0 -1.008879 0.678335 -1.456711 18 1 0 -0.625174 1.251690 -2.296395 19 6 0 1.414539 -1.146319 0.211026 20 6 0 1.414349 1.146524 0.211163 21 8 0 1.860344 -2.240548 0.000216 22 8 0 1.859974 2.240851 0.000479 23 8 0 1.988951 0.000174 -0.348714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530341 0.000000 3 C 2.544254 2.654737 0.000000 4 C 1.556119 2.544192 1.530367 0.000000 5 H 1.095392 2.154302 3.295020 2.200611 0.000000 6 H 1.096671 2.154631 3.282186 2.190147 1.754845 7 H 2.200602 3.294533 2.154279 1.095394 2.340943 8 H 2.190145 3.282571 2.154686 1.096667 2.912910 9 C 2.687101 1.946290 2.777523 3.085525 2.752942 10 H 2.825572 2.413864 3.565831 3.466893 2.458839 11 C 3.086104 2.777734 1.946056 2.686913 3.323392 12 H 3.467975 3.566340 2.413645 2.825611 3.482608 13 H 3.524516 3.742252 1.089745 2.215673 4.200017 14 H 2.215698 1.089742 3.742236 3.524476 2.517027 15 C 2.912356 2.393002 1.456899 2.523893 3.867288 16 H 3.987971 3.399671 2.215446 3.465157 4.952608 17 C 2.523781 1.456880 2.393024 2.912518 3.431814 18 H 3.465044 2.215450 3.399677 3.988163 4.320146 19 C 4.357141 3.675184 2.724182 3.926279 4.723372 20 C 3.926161 2.723987 3.675335 4.356787 4.115591 21 O 5.316702 4.753354 3.270961 4.614432 5.732732 22 O 4.614090 3.270702 4.753543 5.316264 4.729089 23 O 4.629035 3.527808 3.528148 4.629017 4.997160 6 7 8 9 10 6 H 0.000000 7 H 2.913295 0.000000 8 H 2.309629 1.754831 0.000000 9 C 3.702059 3.321956 4.137626 0.000000 10 H 3.809965 3.480472 4.528278 1.087988 0.000000 11 C 4.137965 2.752252 3.701806 1.479479 2.241430 12 H 4.529228 2.458423 3.809648 2.241393 2.595646 13 H 4.207034 2.517222 2.559248 3.624318 4.400796 14 H 2.559561 4.199455 4.207535 2.448208 2.615052 15 C 3.408936 3.431800 2.913704 3.049340 4.001557 16 H 4.406595 4.320208 3.693103 3.905747 4.928830 17 C 2.913164 3.867126 3.409737 2.700013 3.534040 18 H 3.692579 4.952443 4.407536 3.398396 4.218179 19 C 5.335998 4.115396 4.814383 2.373593 3.283711 20 C 4.814208 4.722198 5.336031 1.497237 2.197942 21 O 6.261838 4.729390 5.372359 3.551761 4.421106 22 O 5.372053 5.731369 6.261894 2.446398 2.813059 23 O 5.532070 4.996593 5.532372 2.349806 3.261825 11 12 13 14 15 11 C 0.000000 12 H 1.087994 0.000000 13 H 2.448052 2.614688 0.000000 14 H 3.624445 4.401272 4.827916 0.000000 15 C 2.699818 3.533862 2.166884 3.354047 0.000000 16 H 3.398123 4.217789 2.486794 4.275195 1.086754 17 C 3.049196 4.001586 3.354048 2.166897 1.357567 18 H 3.905518 4.928745 4.275175 2.486843 2.140437 19 C 1.497292 2.197945 2.924584 4.429387 2.978632 20 C 2.373622 3.283591 4.429779 2.924025 3.462225 21 O 2.446441 2.813099 3.063199 5.569046 3.576712 22 O 3.551788 4.420961 5.569489 3.062462 4.345192 23 O 2.349856 3.261753 3.998220 3.997486 3.267508 16 17 18 19 20 16 H 0.000000 17 C 2.140433 0.000000 18 H 2.504795 1.086754 0.000000 19 C 3.233798 3.461743 4.024678 0.000000 20 C 4.025442 2.978765 3.233971 2.292842 0.000000 21 O 3.525098 4.344532 4.862916 1.200216 3.422815 22 O 4.863987 3.577035 3.525625 3.422815 1.200217 23 O 3.492476 3.267192 3.491906 1.399179 1.399195 21 22 23 21 O 0.000000 22 O 4.481399 0.000000 23 O 2.271370 2.271388 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2462766 0.8697825 0.6568866 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.5047584102 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.81D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000124 0.000000 -0.000141 Rot= 1.000000 0.000000 -0.000032 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.707038683 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.97D-01 8.82D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.38D-02 2.34D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 8.76D-05 1.18D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.22D-07 9.49D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.48D-10 3.22D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.51D-13 1.15D-07. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.11D-16 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 397 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000811929 -0.000207512 0.000253011 2 6 0.024799646 -0.007904512 0.022585035 3 6 0.024811176 0.007908607 0.022577614 4 6 0.000805778 0.000203999 0.000246848 5 1 -0.000889236 -0.000093122 0.000082385 6 1 0.000805362 0.000280709 -0.001091836 7 1 -0.000891380 0.000092525 0.000082293 8 1 0.000804571 -0.000281087 -0.001093893 9 6 -0.025015067 0.009261097 -0.022398350 10 1 0.000877372 -0.001077675 -0.000143031 11 6 -0.025020324 -0.009259585 -0.022390706 12 1 0.000878070 0.001079897 -0.000142527 13 1 0.000709017 0.000517142 0.000833714 14 1 0.000708408 -0.000516874 0.000833989 15 6 0.001939905 0.003322358 -0.000647039 16 1 -0.002469402 -0.000290566 -0.000751295 17 6 0.001934961 -0.003325043 -0.000645752 18 1 -0.002470641 0.000290894 -0.000751809 19 6 -0.003019950 -0.000698140 -0.002680250 20 6 -0.003012139 0.000697153 -0.002677212 21 8 0.000901252 0.000846282 0.001095755 22 8 0.000906642 -0.000845898 0.001094074 23 8 0.001094050 -0.000000647 0.005728980 ------------------------------------------------------------------- Cartesian Forces: Max 0.025020324 RMS 0.008454942 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003498 at pt 28 Maximum DWI gradient std dev = 0.003327979 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 2.20096 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.475096 0.778129 0.594798 2 6 0 -1.260919 1.322671 -0.166737 3 6 0 -1.261018 -1.322874 -0.166012 4 6 0 -2.474919 -0.777740 0.595596 5 1 0 -2.459851 1.170583 1.617492 6 1 0 -3.393672 1.156685 0.131037 7 1 0 -2.458990 -1.169124 1.618692 8 1 0 -3.393691 -1.156981 0.132791 9 6 0 0.171129 0.744952 0.950724 10 1 0 -0.006456 1.290787 1.876072 11 6 0 0.171236 -0.745035 0.950725 12 1 0 -0.005957 -1.290829 1.876179 13 1 0 -1.188093 -2.410621 -0.165248 14 1 0 -1.187677 2.410395 -0.166434 15 6 0 -1.007923 -0.677346 -1.456583 16 1 0 -0.642753 -1.255499 -2.301232 17 6 0 -1.007739 0.676447 -1.456921 18 1 0 -0.642391 1.254085 -2.301846 19 6 0 1.412707 -1.146701 0.209370 20 6 0 1.412522 1.146906 0.209510 21 8 0 1.860724 -2.240153 0.000713 22 8 0 1.860356 2.240456 0.000975 23 8 0 1.989492 0.000173 -0.346128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533196 0.000000 3 C 2.543035 2.645545 0.000000 4 C 1.555869 2.542966 1.533223 0.000000 5 H 1.095516 2.155004 3.291719 2.200105 0.000000 6 H 1.096431 2.159829 3.284002 2.191330 1.755495 7 H 2.200093 3.291227 2.154981 1.095518 2.339707 8 H 2.191327 3.284373 2.159883 1.096428 2.914437 9 C 2.670260 1.906105 2.752099 3.073480 2.747326 10 H 2.828191 2.397449 3.546160 3.465795 2.469912 11 C 3.074050 2.752307 1.905872 2.670079 3.322166 12 H 3.466868 3.546663 2.397237 2.828237 3.485264 13 H 3.521672 3.734002 1.090189 2.213844 4.197684 14 H 2.213869 1.090187 3.733989 3.521631 2.517529 15 C 2.911901 2.393278 1.465038 2.524598 3.869480 16 H 3.984986 3.403698 2.223951 3.460737 4.954202 17 C 2.524486 1.465019 2.393299 2.912062 3.435814 18 H 3.460620 2.223954 3.403704 3.985178 4.321035 19 C 4.355289 3.658898 2.705689 3.924149 4.727507 20 C 3.924031 2.705502 3.659049 4.354943 4.120468 21 O 5.316230 4.739874 3.257986 4.614145 5.737113 22 O 4.613803 3.257731 4.740061 5.315797 4.735182 23 O 4.628510 3.513738 3.514073 4.628494 5.002231 6 7 8 9 10 6 H 0.000000 7 H 2.914814 0.000000 8 H 2.313667 1.755482 0.000000 9 C 3.680926 3.320752 4.122415 0.000000 10 H 3.812659 3.483150 4.528129 1.088917 0.000000 11 C 4.122742 2.746656 3.680681 1.489988 2.243304 12 H 4.529069 2.469511 3.812356 2.243264 2.581616 13 H 4.204526 2.517724 2.554428 3.612550 4.389040 14 H 2.554739 4.197126 4.205021 2.422414 2.611634 15 C 3.402354 3.435805 2.906552 3.034506 3.997883 16 H 4.393418 4.321109 3.674484 3.903771 4.933388 17 C 2.906014 3.869323 3.403147 2.681637 3.533953 18 H 3.673957 4.954048 4.394354 3.391200 4.226198 19 C 5.330386 4.120283 4.807019 2.381066 3.276166 20 C 4.806845 4.726351 5.330428 1.500674 2.193543 21 O 6.258129 4.735492 5.366524 3.559228 4.412580 22 O 5.366218 5.735765 6.258192 2.447865 2.811200 23 O 5.526632 5.001676 5.526936 2.354350 3.253868 11 12 13 14 15 11 C 0.000000 12 H 1.088923 0.000000 13 H 2.422260 2.611283 0.000000 14 H 3.612675 4.389509 4.821016 0.000000 15 C 2.681441 3.533780 2.168928 3.351259 0.000000 16 H 3.390925 4.225816 2.488801 4.277041 1.086757 17 C 3.034362 3.997912 3.351259 2.168942 1.353793 18 H 3.903547 4.933308 4.277021 2.488850 2.139745 19 C 1.500731 2.193543 2.915818 4.422235 2.975760 20 C 2.381099 3.276037 4.422628 2.915265 3.458658 21 O 2.447911 2.811242 3.058086 5.563118 3.577040 22 O 3.559257 4.412425 5.563559 3.057353 4.343394 23 O 2.354404 3.253790 3.992705 3.991974 3.267513 16 17 18 19 20 16 H 0.000000 17 C 2.139741 0.000000 18 H 2.509584 1.086758 0.000000 19 C 3.246518 3.458173 4.036510 0.000000 20 C 4.037267 2.975901 3.246700 2.293607 0.000000 21 O 3.540607 4.342733 4.876173 1.199955 3.422959 22 O 4.877235 3.577367 3.541137 3.422960 1.199956 23 O 3.511106 3.267201 3.510546 1.398778 1.398793 21 22 23 21 O 0.000000 22 O 4.480610 0.000000 23 O 2.270670 2.270688 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2492283 0.8725812 0.6581029 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.3641819143 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.84D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000148 0.000000 -0.000155 Rot= 1.000000 0.000000 -0.000031 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.712966541 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.97D-01 8.31D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.36D-02 2.32D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 8.72D-05 1.28D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.05D-07 9.29D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.65D-10 2.92D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 7.60D-13 1.04D-07. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.43D-16 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 398 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001143893 -0.000221318 0.000279464 2 6 0.026392272 -0.008342897 0.023834596 3 6 0.026402426 0.008346527 0.023824975 4 6 0.001137632 0.000217339 0.000273413 5 1 -0.000967211 -0.000094976 0.000082446 6 1 0.000917637 0.000313670 -0.001192839 7 1 -0.000969356 0.000094325 0.000082403 8 1 0.000916767 -0.000314168 -0.001194860 9 6 -0.026615476 0.009434008 -0.024047378 10 1 0.000750254 -0.001155009 -0.000303066 11 6 -0.026619029 -0.009431236 -0.024037379 12 1 0.000750901 0.001157328 -0.000302477 13 1 0.000798196 0.000563466 0.000924113 14 1 0.000797530 -0.000563210 0.000924475 15 6 0.002177034 0.003076030 -0.000132325 16 1 -0.002722563 -0.000341194 -0.000739057 17 6 0.002171909 -0.003078608 -0.000131062 18 1 -0.002723868 0.000341585 -0.000739580 19 6 -0.003513897 -0.000656470 -0.003250701 20 6 -0.003505363 0.000655142 -0.003247790 21 8 0.000897068 0.001028126 0.001269513 22 8 0.000902862 -0.001027888 0.001268006 23 8 0.001480382 -0.000000571 0.006555109 ------------------------------------------------------------------- Cartesian Forces: Max 0.026619029 RMS 0.008992755 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003952 at pt 28 Maximum DWI gradient std dev = 0.002896339 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 2.47609 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.474377 0.778003 0.594954 2 6 0 -1.246488 1.318121 -0.153754 3 6 0 -1.246582 -1.318322 -0.153034 4 6 0 -2.474203 -0.777617 0.595749 5 1 0 -2.466200 1.169999 1.618051 6 1 0 -3.387604 1.158790 0.123109 7 1 0 -2.465352 -1.168545 1.619252 8 1 0 -3.387628 -1.159089 0.124849 9 6 0 0.156589 0.749960 0.937448 10 1 0 -0.002261 1.283636 1.874306 11 6 0 0.156694 -0.750041 0.937455 12 1 0 -0.001757 -1.283663 1.874418 13 1 0 -1.182725 -2.407072 -0.159100 14 1 0 -1.182313 2.406847 -0.160283 15 6 0 -1.006720 -0.675716 -1.456472 16 1 0 -0.660614 -1.258085 -2.306246 17 6 0 -1.006538 0.674815 -1.456809 18 1 0 -0.660259 1.256674 -2.306863 19 6 0 1.410694 -1.147038 0.207484 20 6 0 1.410513 1.147241 0.207625 21 8 0 1.861077 -2.239704 0.001258 22 8 0 1.860711 2.240007 0.001519 23 8 0 1.990165 0.000173 -0.343337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536230 0.000000 3 C 2.541957 2.636443 0.000000 4 C 1.555620 2.541881 1.536259 0.000000 5 H 1.095653 2.156138 3.288762 2.199631 0.000000 6 H 1.096185 2.164814 3.285775 2.192570 1.756122 7 H 2.199617 3.288265 2.156115 1.095656 2.338544 8 H 2.192568 3.286134 2.164868 1.096181 2.916048 9 C 2.653313 1.866052 2.726872 3.061261 2.742020 10 H 2.829093 2.379563 3.525426 3.463232 2.479834 11 C 3.061823 2.727077 1.865822 2.653138 3.321045 12 H 3.464296 3.525921 2.379360 2.829146 3.487070 13 H 3.518759 3.725742 1.090638 2.211975 4.195356 14 H 2.212001 1.090635 3.725730 3.518718 2.518061 15 C 2.911299 2.393731 1.472897 2.524975 3.871620 16 H 3.981501 3.407831 2.232332 3.455652 4.955385 17 C 2.524863 1.472879 2.393752 2.911459 3.439562 18 H 3.455531 2.232335 3.407837 3.981694 4.321329 19 C 4.353124 3.642543 2.687085 3.921689 4.731666 20 C 3.921573 2.686903 3.642696 4.352786 4.125376 21 O 5.315561 4.726426 3.245041 4.613650 5.741552 22 O 4.613308 3.244791 4.726612 5.315134 4.741335 23 O 4.627910 3.499836 3.500168 4.627896 5.007467 6 7 8 9 10 6 H 0.000000 7 H 2.916416 0.000000 8 H 2.317880 1.756109 0.000000 9 C 3.659452 3.319652 4.106855 0.000000 10 H 3.813506 3.484977 4.526391 1.089837 0.000000 11 C 4.107170 2.741371 3.659217 1.500001 2.244727 12 H 4.527319 2.479448 3.813218 2.244685 2.567299 13 H 4.201965 2.518256 2.549448 3.600421 4.376021 14 H 2.549758 4.194802 4.202454 2.396444 2.606469 15 C 3.395452 3.439559 2.898785 3.019386 3.992753 16 H 4.379444 4.321415 3.654673 3.901489 4.936678 17 C 2.898249 3.871468 3.396239 2.662889 3.532077 18 H 3.654142 4.955242 4.380374 3.383719 4.232714 19 C 5.324249 4.125201 4.799049 2.388353 3.268472 20 C 4.798876 4.730527 5.324301 1.504261 2.189146 21 O 6.254059 4.741653 5.360215 3.566486 4.403891 22 O 5.359909 5.740219 6.254129 2.449538 2.809385 23 O 5.520903 5.006924 5.521209 2.358939 3.245763 11 12 13 14 15 11 C 0.000000 12 H 1.089844 0.000000 13 H 2.396294 2.606132 0.000000 14 H 3.600543 4.376481 4.813919 0.000000 15 C 2.662694 3.531908 2.170655 3.348601 0.000000 16 H 3.383444 4.232339 2.490584 4.278908 1.086766 17 C 3.019242 3.992781 3.348600 2.170670 1.350531 18 H 3.901271 4.936603 4.278889 2.490631 2.139470 19 C 1.504320 2.189145 2.906525 4.414639 2.972336 20 C 2.388388 3.268334 4.415033 2.905979 3.454766 21 O 2.449588 2.809429 3.052614 5.556865 3.577050 22 O 3.566516 4.403725 5.557305 3.051887 4.341582 23 O 2.358997 3.245679 3.986979 3.986252 3.267601 16 17 18 19 20 16 H 0.000000 17 C 2.139465 0.000000 18 H 2.514759 1.086766 0.000000 19 C 3.259062 3.454277 4.048286 0.000000 20 C 4.049038 2.972485 3.259252 2.294279 0.000000 21 O 3.556272 4.340921 4.889705 1.199705 3.423009 22 O 4.890757 3.577382 3.556805 3.423012 1.199706 23 O 3.530277 3.267292 3.529728 1.398315 1.398328 21 22 23 21 O 0.000000 22 O 4.479711 0.000000 23 O 2.269902 2.269921 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2523014 0.8754554 0.6593359 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.2770679099 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.85D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000173 0.000000 -0.000168 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.719182962 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.96D-01 8.38D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.34D-02 2.28D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 8.55D-05 1.37D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.89D-07 8.91D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.96D-10 2.77D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.84D-13 9.72D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.90D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 397 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001542296 -0.000230826 0.000308574 2 6 0.027218747 -0.008517780 0.024357047 3 6 0.027226851 0.008520539 0.024345061 4 6 0.001535862 0.000226305 0.000302555 5 1 -0.001023548 -0.000091719 0.000077690 6 1 0.001022467 0.000336888 -0.001272546 7 1 -0.001025665 0.000090977 0.000077668 8 1 0.001021514 -0.000337484 -0.001274530 9 6 -0.027432980 0.009226573 -0.025097680 10 1 0.000573682 -0.001202491 -0.000474732 11 6 -0.027434310 -0.009222099 -0.025085174 12 1 0.000574280 0.001204883 -0.000474025 13 1 0.000885925 0.000594824 0.001002138 14 1 0.000885199 -0.000594612 0.001002586 15 6 0.002360206 0.002722210 0.000497824 16 1 -0.002921827 -0.000381613 -0.000689815 17 6 0.002355003 -0.002724635 0.000499156 18 1 -0.002923174 0.000382065 -0.000690313 19 6 -0.004017793 -0.000591622 -0.003819930 20 6 -0.004008754 0.000590017 -0.003817352 21 8 0.000855588 0.001206104 0.001444228 22 8 0.000861828 -0.001206015 0.001442909 23 8 0.001868604 -0.000000488 0.007338660 ------------------------------------------------------------------- Cartesian Forces: Max 0.027434310 RMS 0.009279528 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004363 at pt 19 Maximum DWI gradient std dev = 0.002620727 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 2.75121 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.473447 0.777876 0.595121 2 6 0 -1.232100 1.313636 -0.140932 3 6 0 -1.232191 -1.313836 -0.140220 4 6 0 -2.473276 -0.777492 0.595912 5 1 0 -2.472707 1.169467 1.618563 6 1 0 -3.381031 1.160964 0.114904 7 1 0 -2.471873 -1.168017 1.619763 8 1 0 -3.381062 -1.161267 0.116633 9 6 0 0.142099 0.754676 0.924039 10 1 0 0.000668 1.276360 1.871424 11 6 0 0.142205 -0.754754 0.924052 12 1 0 0.001175 -1.276373 1.871541 13 1 0 -1.176930 -2.403441 -0.152632 14 1 0 -1.176523 2.403218 -0.153812 15 6 0 -1.005459 -0.674325 -1.456006 16 1 0 -0.679207 -1.260851 -2.310777 17 6 0 -1.005280 0.673424 -1.456343 18 1 0 -0.678861 1.259443 -2.311397 19 6 0 1.408456 -1.147329 0.205339 20 6 0 1.408280 1.147532 0.205481 21 8 0 1.861399 -2.239194 0.001860 22 8 0 1.861036 2.239498 0.002121 23 8 0 1.990977 0.000173 -0.340300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539401 0.000000 3 C 2.541004 2.627472 0.000000 4 C 1.555368 2.540920 1.539431 0.000000 5 H 1.095800 2.157711 3.286181 2.199196 0.000000 6 H 1.095935 2.169485 3.287436 2.193855 1.756734 7 H 2.199180 3.285679 2.157687 1.095802 2.337484 8 H 2.193853 3.287783 2.169538 1.095931 2.917742 9 C 2.636249 1.826205 2.701862 3.048836 2.737084 10 H 2.828193 2.360229 3.503678 3.459138 2.488564 11 C 3.049391 2.702063 1.825982 2.636083 3.320051 12 H 3.460193 3.504163 2.360037 2.828253 3.488011 13 H 3.515802 3.717505 1.091076 2.210100 4.193070 14 H 2.210124 1.091074 3.717495 3.515761 2.518641 15 C 2.910498 2.394321 1.480431 2.524975 3.873675 16 H 3.977429 3.412023 2.240517 3.449806 4.956087 17 C 2.524861 1.480413 2.394341 2.910656 3.443028 18 H 3.449680 2.240519 3.412030 3.977622 4.320945 19 C 4.350576 3.626126 2.668361 3.918823 4.735839 20 C 3.918708 2.668183 3.626283 4.350246 4.130296 21 O 5.314655 4.713038 3.232146 4.612903 5.746057 22 O 4.612562 3.231900 4.713225 5.314234 4.747545 23 O 4.627193 3.486139 3.486469 4.627183 5.012871 6 7 8 9 10 6 H 0.000000 7 H 2.918103 0.000000 8 H 2.322231 1.756722 0.000000 9 C 3.637612 3.318680 4.090893 0.000000 10 H 3.812422 3.485939 4.522987 1.090732 0.000000 11 C 4.091196 2.736458 3.637387 1.509430 2.245656 12 H 4.523903 2.488191 3.812148 2.245614 2.552733 13 H 4.199359 2.518836 2.544346 3.587864 4.361706 14 H 2.544653 4.192520 4.199843 2.370278 2.599455 15 C 3.388124 3.443030 2.890293 3.003922 3.986132 16 H 4.364512 4.321043 3.633490 3.898836 4.938671 17 C 2.889758 3.873529 3.388905 2.643728 3.528384 18 H 3.632954 4.955953 4.365438 3.375916 4.237692 19 C 5.317479 4.130130 4.790359 2.395373 3.260672 20 C 4.790187 4.734718 5.317541 1.507937 2.184797 21 O 6.249554 4.747870 5.353363 3.573466 4.395078 22 O 5.353057 5.744739 6.249632 2.451401 2.807650 23 O 5.514809 5.012339 5.515119 2.363509 3.237547 11 12 13 14 15 11 C 0.000000 12 H 1.090738 0.000000 13 H 2.370134 2.599133 0.000000 14 H 3.587983 4.362157 4.806659 0.000000 15 C 2.643535 3.528220 2.172102 3.346078 0.000000 16 H 3.375644 4.237327 2.492153 4.280796 1.086778 17 C 3.003780 3.986159 3.346075 2.172118 1.347749 18 H 3.898624 4.938601 4.280778 2.492200 2.139584 19 C 1.507998 2.184793 2.896581 4.406528 2.968297 20 C 2.395409 3.260524 4.406923 2.896040 3.450484 21 O 2.451454 2.807697 3.046685 5.550242 3.576739 22 O 3.573497 4.394901 5.550682 3.045962 4.339734 23 O 2.363570 3.237456 3.980982 3.980259 3.267779 16 17 18 19 20 16 H 0.000000 17 C 2.139579 0.000000 18 H 2.520294 1.086778 0.000000 19 C 3.271401 3.449992 4.059976 0.000000 20 C 4.060722 2.968452 3.271599 2.294861 0.000000 21 O 3.572132 4.339072 4.903523 1.199470 3.422965 22 O 4.904566 3.577076 3.572667 3.422970 1.199472 23 O 3.550049 3.267473 3.549511 1.397789 1.397800 21 22 23 21 O 0.000000 22 O 4.478692 0.000000 23 O 2.269059 2.269077 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2555156 0.8784228 0.6605931 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.2519787135 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.84D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000197 0.000000 -0.000181 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.725513405 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.96D-01 8.42D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.31D-02 2.21D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 8.26D-05 1.37D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.73D-07 8.37D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.35D-10 2.66D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.19D-13 8.71D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.49D-16 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 397 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001992603 -0.000236196 0.000335264 2 6 0.027186009 -0.008396286 0.024100328 3 6 0.027191412 0.008397792 0.024085947 4 6 0.001985944 0.000231051 0.000329191 5 1 -0.001054032 -0.000082981 0.000067551 6 1 0.001113500 0.000346945 -0.001325905 7 1 -0.001056081 0.000082114 0.000067522 8 1 0.001112459 -0.000347612 -0.001327844 9 6 -0.027381968 0.008651396 -0.025473824 10 1 0.000367529 -0.001217883 -0.000640037 11 6 -0.027380644 -0.008644862 -0.025458790 12 1 0.000368083 0.001220337 -0.000639180 13 1 0.000965115 0.000606263 0.001061999 14 1 0.000964338 -0.000606128 0.001062532 15 6 0.002476090 0.002302985 0.001199667 16 1 -0.003058571 -0.000407859 -0.000606738 17 6 0.002470931 -0.002305210 0.001201187 18 1 -0.003059929 0.000408370 -0.000607175 19 6 -0.004503037 -0.000509145 -0.004356391 20 6 -0.004493774 0.000507363 -0.004354351 21 8 0.000773633 0.001370615 0.001611744 22 8 0.000780379 -0.001370662 0.001610620 23 8 0.002240011 -0.000000407 0.008056684 ------------------------------------------------------------------- Cartesian Forces: Max 0.027381968 RMS 0.009291364 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= -0.0018008917 Current lowest Hessian eigenvalue = 0.0002054085 Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004765 at pt 19 Maximum DWI gradient std dev = 0.002491076 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 3.02632 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.472257 0.777746 0.595301 2 6 0 -1.217800 1.309246 -0.128310 3 6 0 -1.217888 -1.309445 -0.127605 4 6 0 -2.472090 -0.777365 0.596089 5 1 0 -2.479393 1.169004 1.619008 6 1 0 -3.373873 1.163177 0.106360 7 1 0 -2.478571 -1.167561 1.620208 8 1 0 -3.373911 -1.163484 0.108077 9 6 0 0.127707 0.759054 0.910469 10 1 0 0.002302 1.268960 1.867453 11 6 0 0.127814 -0.759127 0.910491 12 1 0 0.002813 -1.268957 1.867576 13 1 0 -1.170620 -2.399761 -0.145789 14 1 0 -1.170217 2.399538 -0.146965 15 6 0 -1.004143 -0.673154 -1.455148 16 1 0 -0.698666 -1.263783 -2.314774 17 6 0 -1.003967 0.672252 -1.455484 18 1 0 -0.698329 1.262379 -2.315398 19 6 0 1.405946 -1.147577 0.202898 20 6 0 1.405776 1.147778 0.203041 21 8 0 1.861683 -2.238617 0.002534 22 8 0 1.861323 2.238921 0.002794 23 8 0 1.991942 0.000173 -0.336957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542649 0.000000 3 C 2.540157 2.618691 0.000000 4 C 1.555111 2.540067 1.542681 0.000000 5 H 1.095952 2.159723 3.284016 2.198811 0.000000 6 H 1.095688 2.173720 3.288901 2.195165 1.757337 7 H 2.198794 3.283509 2.159699 1.095954 2.336566 8 H 2.195163 3.289238 2.173772 1.095684 2.919517 9 C 2.619063 1.786661 2.677108 3.036175 2.732591 10 H 2.825439 2.339517 3.480990 3.453466 2.496102 11 C 3.036723 2.677302 1.786451 2.618908 3.319219 12 H 3.454511 3.481463 2.339338 2.825507 3.488092 13 H 3.512836 3.709348 1.091491 2.208252 4.190880 14 H 2.208274 1.091489 3.709339 3.512793 2.519288 15 C 2.909434 2.395007 1.487589 2.524540 3.875609 16 H 3.972657 3.416227 2.248418 3.443074 4.956217 17 C 2.524425 1.487574 2.395025 2.909592 3.446178 18 H 3.442943 2.248422 3.416234 3.972850 4.319775 19 C 4.347563 3.609670 2.649517 3.915459 4.740018 20 C 3.915345 2.649342 3.609832 4.347241 4.135208 21 O 5.313459 4.699751 3.219325 4.611849 5.750636 22 O 4.611508 3.219081 4.699941 5.313045 4.753807 23 O 4.626316 3.472701 3.473030 4.626308 5.018446 6 7 8 9 10 6 H 0.000000 7 H 2.919870 0.000000 8 H 2.326662 1.757325 0.000000 9 C 3.615379 3.317869 4.074470 0.000000 10 H 3.809357 3.486043 4.517854 1.091581 0.000000 11 C 4.074762 2.731987 3.615169 1.518181 2.246033 12 H 4.518757 2.495744 3.809098 2.245992 2.537916 13 H 4.196716 2.519483 2.539157 3.574834 4.346078 14 H 2.539461 4.190332 4.197194 2.343920 2.590539 15 C 3.380243 3.446185 2.880953 2.988051 3.977992 16 H 4.348420 4.319885 3.610706 3.895761 4.939349 17 C 2.880420 3.875467 3.381018 2.624109 3.522861 18 H 3.610165 4.956093 4.349342 3.367771 4.241128 19 C 5.309951 4.135050 4.780824 2.402039 3.252785 20 C 4.780651 4.738914 5.310024 1.511629 2.180525 21 O 6.244520 4.754138 5.345885 3.580091 4.386150 22 O 5.345580 5.749332 6.244607 2.453427 2.806017 23 O 5.508274 5.017926 5.508587 2.367983 3.229227 11 12 13 14 15 11 C 0.000000 12 H 1.091588 0.000000 13 H 2.343786 2.590232 0.000000 14 H 3.574949 4.346519 4.799298 0.000000 15 C 2.623922 3.522703 2.173316 3.343704 0.000000 16 H 3.367504 4.240773 2.493528 4.282718 1.086792 17 C 2.987910 3.978018 3.343701 2.173333 1.345406 18 H 3.895556 4.939284 4.282701 2.493573 2.140056 19 C 1.511689 2.180521 2.885869 4.397845 2.963566 20 C 2.402074 3.252628 4.398241 2.885333 3.445736 21 O 2.453483 2.806069 3.040201 5.543216 3.576097 22 O 3.580120 4.385963 5.543655 3.039484 4.337819 23 O 2.368045 3.229132 3.974673 3.973953 3.268065 16 17 18 19 20 16 H 0.000000 17 C 2.140052 0.000000 18 H 2.526162 1.086792 0.000000 19 C 3.283531 3.445241 4.071568 0.000000 20 C 4.072309 2.963729 3.283736 2.295355 0.000000 21 O 3.588260 4.337156 4.917666 1.199254 3.422824 22 O 4.918699 3.576439 3.588797 3.422831 1.199256 23 O 3.570535 3.267762 3.570007 1.397198 1.397207 21 22 23 21 O 0.000000 22 O 4.477538 0.000000 23 O 2.268127 2.268145 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2588919 0.8815025 0.6618820 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.2980378500 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.80D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000222 0.000000 -0.000192 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.731768054 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.96D-01 8.42D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.28D-02 2.01D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.88D-05 1.29D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.56D-07 7.71D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.80D-10 2.50D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.62D-13 7.52D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.08D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 397 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002469005 -0.000235427 0.000352021 2 6 0.026212991 -0.007947512 0.023020707 3 6 0.026215148 0.007947447 0.023004147 4 6 0.002462093 0.000229592 0.000345820 5 1 -0.001054675 -0.000068473 0.000051673 6 1 0.001182803 0.000340382 -0.001347071 7 1 -0.001056611 0.000067447 0.000051612 8 1 0.001181665 -0.000341088 -0.001348949 9 6 -0.026383934 0.007729324 -0.025096288 10 1 0.000154452 -0.001200234 -0.000780997 11 6 -0.026379701 -0.007720517 -0.025078912 12 1 0.000154967 0.001202743 -0.000779962 13 1 0.001026296 0.000592842 0.001096200 14 1 0.001025494 -0.000592822 0.001096819 15 6 0.002509013 0.001854589 0.001922132 16 1 -0.003124301 -0.000415938 -0.000494777 17 6 0.002504055 -0.001856549 0.001923983 18 1 -0.003125635 0.000416501 -0.000495107 19 6 -0.004931489 -0.000413593 -0.004824522 20 6 -0.004922318 0.000411821 -0.004823227 21 8 0.000646888 0.001511329 0.001761654 22 8 0.000654199 -0.001511515 0.001760730 23 8 0.002579597 -0.000000349 0.008682315 ------------------------------------------------------------------- Cartesian Forces: Max 0.026383934 RMS 0.009006462 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005177 at pt 19 Maximum DWI gradient std dev = 0.002489650 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27511 NET REACTION COORDINATE UP TO THIS POINT = 3.30144 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.470746 0.777612 0.595493 2 6 0 -1.203648 1.304996 -0.115935 3 6 0 -1.203736 -1.305196 -0.115241 4 6 0 -2.470583 -0.777235 0.596278 5 1 0 -2.486281 1.168640 1.619360 6 1 0 -3.366033 1.165387 0.097400 7 1 0 -2.485471 -1.167205 1.620560 8 1 0 -3.366078 -1.165700 0.099105 9 6 0 0.113474 0.763035 0.896708 10 1 0 0.002653 1.261406 1.862427 11 6 0 0.113584 -0.763104 0.896741 12 1 0 0.003167 -1.261386 1.862558 13 1 0 -1.163704 -2.396082 -0.138515 14 1 0 -1.163307 2.395859 -0.139687 15 6 0 -1.002777 -0.672183 -1.453849 16 1 0 -0.719198 -1.266866 -2.318188 17 6 0 -1.002604 0.671279 -1.454184 18 1 0 -0.718869 1.265465 -2.318814 19 6 0 1.403108 -1.147778 0.200110 20 6 0 1.402943 1.147979 0.200254 21 8 0 1.861917 -2.237962 0.003296 22 8 0 1.861560 2.238265 0.003555 23 8 0 1.993086 0.000173 -0.333222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545899 0.000000 3 C 2.539399 2.610192 0.000000 4 C 1.554847 2.539303 1.545931 0.000000 5 H 1.096106 2.162173 3.282320 2.198494 0.000000 6 H 1.095447 2.177363 3.290065 2.196472 1.757935 7 H 2.198475 3.281808 2.162149 1.096107 2.335846 8 H 2.196471 3.290393 2.177413 1.095444 2.921363 9 C 2.601756 1.747563 2.652671 3.023250 2.728638 10 H 2.820794 2.317537 3.457454 3.446170 2.502494 11 C 3.023791 2.652857 1.747370 2.601614 3.318600 12 H 3.447204 3.457913 2.317374 2.820870 3.487338 13 H 3.509909 3.701362 1.091868 2.206472 4.188864 14 H 2.206493 1.091867 3.701356 3.509863 2.520034 15 C 2.908031 2.395746 1.494310 2.523591 3.877374 16 H 3.967033 3.420392 2.255931 3.435287 4.955659 17 C 2.523475 1.494297 2.395762 2.908187 3.448961 18 H 3.435151 2.255936 3.420399 3.967227 4.317677 19 C 4.343985 3.593211 2.630563 3.911488 4.744198 20 C 3.911374 2.630388 3.593380 4.343672 4.140090 21 O 5.311907 4.686625 3.206607 4.610413 5.755295 22 O 4.610073 3.206364 4.686818 5.311499 4.760109 23 O 4.625227 3.459608 3.459939 4.625222 5.024204 6 7 8 9 10 6 H 0.000000 7 H 2.921710 0.000000 8 H 2.331088 1.757924 0.000000 9 C 3.592735 3.317273 4.057520 0.000000 10 H 3.804285 3.485314 4.510931 1.092368 0.000000 11 C 4.057801 2.728057 3.592541 1.526139 2.245773 12 H 4.511820 2.502150 3.804043 2.245733 2.522793 13 H 4.194040 2.520228 2.533921 3.561305 4.329131 14 H 2.534220 4.188318 4.194511 2.317411 2.579710 15 C 3.371649 3.448973 2.870613 2.971698 3.968292 16 H 4.330896 4.317799 3.586016 3.892223 4.938702 17 C 2.870079 3.877237 3.372419 2.603985 3.515494 18 H 3.585468 4.955545 4.331814 3.359287 4.243040 19 C 5.301508 4.139940 4.770290 2.408239 3.244802 20 C 4.770116 4.743111 5.301594 1.515243 2.176349 21 O 6.238838 4.760446 5.337683 3.586255 4.377078 22 O 5.337378 5.754008 6.238935 2.455571 2.804495 23 O 5.501211 5.023695 5.501528 2.372263 3.220778 11 12 13 14 15 11 C 0.000000 12 H 1.092374 0.000000 13 H 2.317291 2.579422 0.000000 14 H 3.561415 4.329560 4.791941 0.000000 15 C 2.603805 3.515344 2.174357 3.341507 0.000000 16 H 3.359028 4.242698 2.494732 4.284700 1.086806 17 C 2.971561 3.968318 3.341503 2.174374 1.343462 18 H 3.892025 4.938642 4.284683 2.494776 2.140852 19 C 1.515303 2.176344 2.874275 4.388544 2.958050 20 C 2.408273 3.244637 4.388942 2.873743 3.440426 21 O 2.455630 2.804551 3.033067 5.535767 3.575109 22 O 3.586282 4.376880 5.536206 3.032355 4.335800 23 O 2.372326 3.220677 3.968031 3.967315 3.268496 16 17 18 19 20 16 H 0.000000 17 C 2.140848 0.000000 18 H 2.532332 1.086806 0.000000 19 C 3.295481 3.439929 4.083076 0.000000 20 C 4.083811 2.958219 3.295692 2.295758 0.000000 21 O 3.604784 4.335136 4.932205 1.199058 3.422579 22 O 4.933229 3.575455 3.605323 3.422587 1.199060 23 O 3.591931 3.268195 3.591412 1.396535 1.396541 21 22 23 21 O 0.000000 22 O 4.476227 0.000000 23 O 2.267090 2.267107 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2624558 0.8847179 0.6632113 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4256344448 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.73D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000247 0.000000 -0.000202 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.737742785 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.95D-01 8.39D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.24D-02 2.19D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.45D-05 1.23D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.39D-07 7.02D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.31D-10 2.38D-06. 61 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.18D-13 6.31D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.84D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 396 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002931800 -0.000224172 0.000349001 2 6 0.024234740 -0.007144772 0.021083994 3 6 0.024233397 0.007142957 0.021065799 4 6 0.002924630 0.000217588 0.000342610 5 1 -0.001021225 -0.000048156 0.000029719 6 1 0.001220174 0.000313961 -0.001329202 7 1 -0.001023010 0.000046954 0.000029603 8 1 0.001218938 -0.000314664 -0.001330993 9 6 -0.024368951 0.006488566 -0.023879864 10 1 -0.000041092 -0.001149188 -0.000880053 11 6 -0.024361925 -0.006477499 -0.023860663 12 1 -0.000040609 0.001151751 -0.000878829 13 1 0.001057759 0.000549843 0.001095343 14 1 0.001056971 -0.000549954 0.001096044 15 6 0.002438592 0.001406121 0.002605096 16 1 -0.003109563 -0.000401461 -0.000360311 17 6 0.002434025 -0.001407782 0.002607400 18 1 -0.003110819 0.000402083 -0.000360497 19 6 -0.005252369 -0.000307639 -0.005183189 20 6 -0.005243672 0.000306030 -0.005182832 21 8 0.000469225 0.001616153 0.001880482 22 8 0.000477190 -0.001616417 0.001879748 23 8 0.002875793 -0.000000303 0.009181594 ------------------------------------------------------------------- Cartesian Forces: Max 0.024368951 RMS 0.008405768 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005599 at pt 19 Maximum DWI gradient std dev = 0.002654965 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27510 NET REACTION COORDINATE UP TO THIS POINT = 3.57654 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.468833 0.777477 0.595692 2 6 0 -1.189731 1.300961 -0.103883 3 6 0 -1.189821 -1.301162 -0.103200 4 6 0 -2.468675 -0.777105 0.596472 5 1 0 -2.493406 1.168416 1.619579 6 1 0 -3.357388 1.167529 0.087922 7 1 0 -2.492608 -1.166990 1.620778 8 1 0 -3.357443 -1.167846 0.089614 9 6 0 0.099497 0.766542 0.882723 10 1 0 0.001770 1.253634 1.856375 11 6 0 0.099612 -0.766603 0.882768 12 1 0 0.002288 -1.253596 1.856516 13 1 0 -1.156091 -2.392487 -0.130758 14 1 0 -1.155700 2.392263 -0.131925 15 6 0 -1.001371 -0.671391 -1.452039 16 1 0 -0.741133 -1.270078 -2.320962 17 6 0 -1.001200 0.670486 -1.452372 18 1 0 -0.740812 1.268682 -2.321589 19 6 0 1.399868 -1.147930 0.196900 20 6 0 1.399708 1.148130 0.197043 21 8 0 1.862078 -2.237211 0.004169 22 8 0 1.861725 2.237515 0.004429 23 8 0 1.994459 0.000173 -0.328962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549046 0.000000 3 C 2.538713 2.602123 0.000000 4 C 1.554582 2.538612 1.549079 0.000000 5 H 1.096258 2.165054 3.281176 2.198274 0.000000 6 H 1.095216 2.180213 3.290791 2.197733 1.758533 7 H 2.198254 3.280659 2.165030 1.096260 2.335406 8 H 2.197732 3.291113 2.180260 1.095213 2.923264 9 C 2.584343 1.709124 2.628647 3.010032 2.725363 10 H 2.814237 2.294456 3.433192 3.437202 2.507835 11 C 3.010566 2.628822 1.708954 2.584216 3.318272 12 H 3.438223 3.433633 2.294314 2.814323 3.485795 13 H 3.507092 3.693699 1.092194 2.204813 4.187138 14 H 2.204831 1.092193 3.693694 3.507044 2.520918 15 C 2.906178 2.396492 1.500497 2.522014 3.878904 16 H 3.960340 3.424458 2.262908 3.426199 4.954248 17 C 2.521896 1.500488 2.396506 2.906332 3.451303 18 H 3.426056 2.262915 3.424464 3.960534 4.314445 19 C 4.339710 3.576809 2.611519 3.906763 4.748374 20 C 3.906650 2.611342 3.576987 4.339407 4.144919 21 O 5.309900 4.673743 3.194026 4.608487 5.760042 22 O 4.608149 3.193783 4.673944 5.309502 4.766429 23 O 4.623869 3.446995 3.447329 4.623868 5.030162 6 7 8 9 10 6 H 0.000000 7 H 2.923605 0.000000 8 H 2.335375 1.758523 0.000000 9 C 3.569671 3.316968 4.039964 0.000000 10 H 3.797207 3.483798 4.502146 1.093073 0.000000 11 C 4.040234 2.724807 3.569498 1.533145 2.244736 12 H 4.503020 2.507505 3.796984 2.244700 2.507230 13 H 4.191329 2.521111 2.528687 3.547268 4.310863 14 H 2.528980 4.186594 4.191793 2.290851 2.567012 15 C 3.362131 3.451320 2.859063 2.954772 3.956971 16 H 4.311547 4.314580 3.558989 3.888197 4.936717 17 C 2.858528 3.878771 3.362896 2.583298 3.506254 18 H 3.558433 4.954143 4.312461 3.350504 4.243470 19 C 5.291948 4.144776 4.758562 2.413819 3.236673 20 C 4.758387 4.747307 5.292048 1.518656 2.172267 21 O 6.232342 4.766769 5.328624 3.591808 4.367770 22 O 5.328319 5.758772 6.232451 2.457765 2.803062 23 O 5.493521 5.029664 5.493844 2.376212 3.212113 11 12 13 14 15 11 C 0.000000 12 H 1.093078 0.000000 13 H 2.290748 2.566744 0.000000 14 H 3.547371 4.311278 4.784750 0.000000 15 C 2.583128 3.506114 2.175292 3.339535 0.000000 16 H 3.350257 4.243144 2.495793 4.286781 1.086819 17 C 2.954639 3.956997 3.339530 2.175308 1.341877 18 H 3.888007 4.936663 4.286765 2.495835 2.141936 19 C 1.518714 2.172262 2.861680 4.378587 2.951616 20 C 2.413850 3.236498 4.378988 2.861152 3.434430 21 O 2.457827 2.803125 3.025171 5.527887 3.573748 22 O 3.591830 4.367561 5.528328 3.024465 4.333630 23 O 2.376274 3.212008 3.961070 3.960356 3.269143 16 17 18 19 20 16 H 0.000000 17 C 2.141932 0.000000 18 H 2.538760 1.086819 0.000000 19 C 3.307330 3.433929 4.094547 0.000000 20 C 4.095275 2.951791 3.307547 2.296060 0.000000 21 O 3.621918 4.332964 4.947269 1.198881 3.422210 22 O 4.948284 3.574099 3.622457 3.422221 1.198882 23 O 3.614563 3.268844 3.614054 1.395782 1.395785 21 22 23 21 O 0.000000 22 O 4.474726 0.000000 23 O 2.265919 2.265936 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2662409 0.8880987 0.6645910 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.6473729805 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.64D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000274 0.000000 -0.000214 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.743221217 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.95D-01 8.34D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.21D-02 2.34D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.01D-05 1.22D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.22D-07 6.35D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.89D-10 2.44D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.77D-13 6.46D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.53D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 394 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003324797 -0.000195773 0.000313361 2 6 0.021211632 -0.005970962 0.018274777 3 6 0.021207097 0.005967461 0.018256027 4 6 0.003317380 0.000188403 0.000306743 5 1 -0.000948438 -0.000022601 0.000001714 6 1 0.001212546 0.000264773 -0.001263468 7 1 -0.000950045 0.000021212 0.000001526 8 1 0.001211220 -0.000265431 -0.001265154 9 6 -0.021284841 0.004972171 -0.021738379 10 1 -0.000192806 -0.001064151 -0.000920359 11 6 -0.021275732 -0.004959177 -0.021718344 12 1 -0.000192347 0.001066757 -0.000918964 13 1 0.001045419 0.000473763 0.001047952 14 1 0.001044684 -0.000474015 0.001048720 15 6 0.002236371 0.000978437 0.003174588 16 1 -0.003002315 -0.000359048 -0.000211397 17 6 0.002232420 -0.000979753 0.003177433 18 1 -0.003003437 0.000359722 -0.000211397 19 6 -0.005398723 -0.000192258 -0.005379803 20 6 -0.005390859 0.000191062 -0.005380556 21 8 0.000232821 0.001668912 0.001949384 22 8 0.000241508 -0.001669221 0.001948826 23 8 0.003121648 -0.000000283 0.009506770 ------------------------------------------------------------------- Cartesian Forces: Max 0.021738379 RMS 0.007476298 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006005 at pt 19 Maximum DWI gradient std dev = 0.003075151 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27509 NET REACTION COORDINATE UP TO THIS POINT = 3.85163 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.466401 0.777349 0.595878 2 6 0 -1.176188 1.297264 -0.092275 3 6 0 -1.176283 -1.297468 -0.091604 4 6 0 -2.466248 -0.776982 0.596654 5 1 0 -2.500805 1.168396 1.619600 6 1 0 -3.347784 1.169486 0.077792 7 1 0 -2.500020 -1.166982 1.620797 8 1 0 -3.347850 -1.169809 0.079471 9 6 0 0.085940 0.769449 0.868474 10 1 0 -0.000223 1.245524 1.849320 11 6 0 0.086062 -0.769500 0.868533 12 1 0 0.000299 -1.245464 1.849474 13 1 0 -1.147682 -2.389112 -0.122477 14 1 0 -1.147296 2.388886 -0.123638 15 6 0 -0.999956 -0.670764 -1.449612 16 1 0 -0.765008 -1.273373 -2.323031 17 6 0 -0.999788 0.669858 -1.449943 18 1 0 -0.764696 1.271983 -2.323658 19 6 0 1.396125 -1.148019 0.193146 20 6 0 1.395969 1.148218 0.193288 21 8 0 1.862121 -2.236341 0.005190 22 8 0 1.861773 2.236644 0.005450 23 8 0 1.996157 0.000172 -0.323950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551939 0.000000 3 C 2.538091 2.594733 0.000000 4 C 1.554331 2.537986 1.551972 0.000000 5 H 1.096407 2.168348 3.280712 2.198206 0.000000 6 H 1.094998 2.181989 3.290893 2.198877 1.759132 7 H 2.198184 3.280191 2.168324 1.096408 2.335379 8 H 2.198875 3.291210 2.182034 1.094995 2.925182 9 C 2.566869 1.671704 2.605207 2.996497 2.722976 10 H 2.805769 2.270543 3.408389 3.426512 2.512296 11 C 2.997023 2.605367 1.671564 2.566760 3.318347 12 H 3.427519 3.408808 2.270426 2.805866 3.483545 13 H 3.504502 3.686610 1.092455 2.203345 4.185886 14 H 2.203359 1.092454 3.686607 3.504450 2.521995 15 C 2.903708 2.397197 1.506000 2.519623 3.880093 16 H 3.952244 3.428341 2.269139 3.415433 4.951724 17 C 2.519502 1.505994 2.397208 2.903861 3.453069 18 H 3.415282 2.269149 3.428344 3.952437 4.309767 19 C 4.334552 3.560571 2.592431 3.901078 4.752537 20 C 3.900965 2.592249 3.560762 4.334261 4.149653 21 O 5.307291 4.661243 3.181627 4.605902 5.764866 22 O 4.605566 3.181382 4.661454 5.306903 4.772706 23 O 4.622176 3.435097 3.435437 4.622178 5.036348 6 7 8 9 10 6 H 0.000000 7 H 2.925517 0.000000 8 H 2.339295 1.759123 0.000000 9 C 3.546219 3.317069 4.021711 0.000000 10 H 3.788174 3.481579 4.491415 1.093678 0.000000 11 C 4.021969 2.722446 3.546071 1.538949 2.242702 12 H 4.492271 2.511981 3.787973 2.242670 2.490988 13 H 4.188577 2.522187 2.523534 3.532749 4.291297 14 H 2.523818 4.185345 4.189033 2.264450 2.552571 15 C 3.351385 3.453091 2.846006 2.937159 3.943929 16 H 4.289784 4.309915 3.528996 3.883676 4.933382 17 C 2.845468 3.879964 3.352145 2.561987 3.495090 18 H 3.528429 4.951629 4.290695 3.341531 4.242507 19 C 5.280985 4.149517 4.745387 2.418539 3.228273 20 C 4.745207 4.751491 5.281101 1.521683 2.168240 21 O 6.224792 4.773048 5.318535 3.596505 4.358041 22 O 5.318228 5.763615 6.224916 2.459889 2.801643 23 O 5.485106 5.035861 5.485437 2.379620 3.203051 11 12 13 14 15 11 C 0.000000 12 H 1.093683 0.000000 13 H 2.264369 2.552329 0.000000 14 H 3.532842 4.291694 4.777998 0.000000 15 C 2.561831 3.494962 2.176197 3.337869 0.000000 16 H 3.341300 4.242201 2.496748 4.289011 1.086830 17 C 2.937030 3.943955 3.337864 2.176212 1.340622 18 H 3.883493 4.933334 4.288997 2.496787 2.143261 19 C 1.521739 2.168236 2.847962 4.367955 2.944084 20 C 2.418564 3.228089 4.368361 2.847437 3.427575 21 O 2.459953 2.801714 3.016381 5.519593 3.571970 22 O 3.596521 4.357819 5.520037 3.015682 4.331249 23 O 2.379679 3.202941 3.953858 3.953147 3.270162 16 17 18 19 20 16 H 0.000000 17 C 2.143258 0.000000 18 H 2.545356 1.086830 0.000000 19 C 3.319240 3.427070 4.106075 0.000000 20 C 4.106798 2.944263 3.319459 2.296236 0.000000 21 O 3.640018 4.330580 4.963067 1.198718 3.421683 22 O 4.964073 3.572326 3.640556 3.421695 1.198719 23 O 3.638993 3.269865 3.638494 1.394908 1.394908 21 22 23 21 O 0.000000 22 O 4.472984 0.000000 23 O 2.264573 2.264590 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2702944 0.8916851 0.6660328 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.9791812554 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.52D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000306 0.000000 -0.000227 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.747980194 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.95D-01 8.26D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-02 2.44D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.61D-05 1.15D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.05D-07 5.72D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.54D-10 2.31D-06. 61 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.46D-13 6.86D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.15D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 394 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003570531 -0.000143155 0.000230625 2 6 0.017155612 -0.004433936 0.014621639 3 6 0.017149047 0.004429187 0.014604062 4 6 0.003562918 0.000134978 0.000223777 5 1 -0.000829270 0.000006240 -0.000031561 6 1 0.001142647 0.000191106 -0.001137989 7 1 -0.000830698 -0.000007807 -0.000031843 8 1 0.001141271 -0.000191675 -0.001139563 9 6 -0.017128097 0.003259369 -0.018600387 10 1 -0.000272707 -0.000942917 -0.000886411 11 6 -0.017118429 -0.003245219 -0.018581136 12 1 -0.000272276 0.000945532 -0.000884926 13 1 0.000972545 0.000363469 0.000940617 14 1 0.000971883 -0.000363834 0.000941402 15 6 0.001861178 0.000585922 0.003532071 16 1 -0.002785117 -0.000281656 -0.000057716 17 6 0.001858068 -0.000586878 0.003535424 18 1 -0.002786043 0.000282375 -0.000057502 19 6 -0.005276356 -0.000066237 -0.005340975 20 6 -0.005269646 0.000065701 -0.005342939 21 8 -0.000071410 0.001644319 0.001939692 22 8 -0.000061937 -0.001644603 0.001939266 23 8 0.003316285 -0.000000282 0.009584374 ------------------------------------------------------------------- Cartesian Forces: Max 0.018600387 RMS 0.006220551 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006294 at pt 19 Maximum DWI gradient std dev = 0.003953455 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27504 NET REACTION COORDINATE UP TO THIS POINT = 4.12667 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.463260 0.777246 0.596010 2 6 0 -1.163270 1.294137 -0.081333 3 6 0 -1.163370 -1.294346 -0.080677 4 6 0 -2.463113 -0.776886 0.596780 5 1 0 -2.508485 1.168687 1.619311 6 1 0 -3.337040 1.171042 0.066851 7 1 0 -2.507713 -1.167290 1.620505 8 1 0 -3.337121 -1.171370 0.068514 9 6 0 0.073115 0.771554 0.853923 10 1 0 -0.003024 1.236883 1.841279 11 6 0 0.073245 -0.771593 0.853997 12 1 0 -0.002498 -1.236797 1.841448 13 1 0 -1.138390 -2.386200 -0.113683 14 1 0 -1.138010 2.385969 -0.114835 15 6 0 -0.998628 -0.670293 -1.446399 16 1 0 -0.791718 -1.276637 -2.324327 17 6 0 -0.998462 0.669387 -1.446726 18 1 0 -0.791414 1.275254 -2.324952 19 6 0 1.391739 -1.148009 0.188655 20 6 0 1.391589 1.148208 0.188794 21 8 0 1.861951 -2.235313 0.006415 22 8 0 1.861610 2.235616 0.006674 23 8 0 1.998390 0.000172 -0.317778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554331 0.000000 3 C 2.537540 2.588483 0.000000 4 C 1.554131 2.537433 1.554364 0.000000 5 H 1.096547 2.171988 3.281131 2.198381 0.000000 6 H 1.094796 2.182290 3.290098 2.199772 1.759728 7 H 2.198359 3.280610 2.171963 1.096548 2.335977 8 H 2.199770 3.290412 2.182332 1.094794 2.927026 9 C 2.549460 1.635984 2.582695 2.982657 2.721799 10 H 2.795482 2.246304 3.383406 3.414100 2.516198 11 C 2.983172 2.582838 1.635879 2.549372 3.318994 12 H 3.415088 3.383800 2.246219 2.795594 3.480756 13 H 3.502332 3.680564 1.092638 2.202168 4.185409 14 H 2.202176 1.092638 3.680561 3.502277 2.523339 15 C 2.900336 2.397811 1.510556 2.516080 3.880733 16 H 3.942190 3.431903 2.274293 3.402379 4.947644 17 C 2.515957 1.510554 2.397818 2.900487 3.453991 18 H 3.402220 2.274305 3.431904 3.942382 4.303127 19 C 4.328228 3.544720 2.573429 3.894122 4.756638 20 C 3.894008 2.573240 3.544926 4.327952 4.154199 21 O 5.303828 4.649375 3.169475 4.602361 5.769694 22 O 4.602028 3.169231 4.649598 5.303454 4.778772 23 O 4.620083 3.424375 3.424721 4.620091 5.042783 6 7 8 9 10 6 H 0.000000 7 H 2.927357 0.000000 8 H 2.342413 1.759719 0.000000 9 C 3.522532 3.317746 4.002691 0.000000 10 H 3.777379 3.478830 4.478681 1.094166 0.000000 11 C 4.002933 2.721296 3.522414 1.543147 2.239312 12 H 4.479515 2.515900 3.777206 2.239285 2.473680 13 H 4.185765 2.523529 2.518616 3.517871 4.270557 14 H 2.518887 4.184871 4.186212 2.238672 2.536725 15 C 3.338953 3.454019 2.831004 2.918739 3.929042 16 H 4.264684 4.303290 3.495117 3.878698 4.928701 17 C 2.830463 3.880609 3.339710 2.540020 3.481943 18 H 3.494538 4.947559 4.265592 3.332622 4.240343 19 C 5.268224 4.154070 4.730443 2.421998 3.219355 20 C 4.730256 4.755616 5.268359 1.524020 2.164143 21 O 6.215820 4.779114 5.307182 3.599925 4.347529 22 O 5.306873 5.768466 6.215962 2.461711 2.800018 23 O 5.475919 5.042308 5.476258 2.382141 3.193217 11 12 13 14 15 11 C 0.000000 12 H 1.094171 0.000000 13 H 2.238620 2.536516 0.000000 14 H 3.517950 4.270933 4.772170 0.000000 15 C 2.539881 3.481830 2.177155 3.336649 0.000000 16 H 3.332413 4.240064 2.497651 4.291440 1.086841 17 C 2.918614 3.929067 3.336644 2.177169 1.339679 18 H 3.878522 4.928659 4.291428 2.497686 2.144748 19 C 1.524073 2.164141 2.833033 4.356690 2.935212 20 C 2.422016 3.219160 4.357101 2.832510 3.419640 21 O 2.461777 2.800099 3.006533 5.510964 3.569716 22 O 3.599932 4.347292 5.511413 3.005843 4.328590 23 O 2.382197 3.193102 3.946620 3.945912 3.271915 16 17 18 19 20 16 H 0.000000 17 C 2.144746 0.000000 18 H 2.551891 1.086842 0.000000 19 C 3.331533 3.419131 4.117837 0.000000 20 C 4.118554 2.935395 3.331751 2.296218 0.000000 21 O 3.659697 4.327917 4.979930 1.198558 3.420924 22 O 4.980928 3.570078 3.660234 3.420938 1.198559 23 O 3.666222 3.271619 3.665731 1.393851 1.393847 21 22 23 21 O 0.000000 22 O 4.470930 0.000000 23 O 2.262987 2.263004 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2746803 0.8955292 0.6675475 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 828.4402484730 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.36D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000344 0.000000 -0.000244 Rot= 1.000000 0.000000 -0.000033 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.751804731 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641662. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.95D-01 8.16D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.14D-02 2.49D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.39D-05 1.08D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.89D-07 5.79D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.25D-10 2.09D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.21D-13 6.83D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.93D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003556397 -0.000062282 0.000089974 2 6 0.012204894 -0.002605496 0.010261967 3 6 0.012198453 0.002600435 0.010247937 4 6 0.003548807 0.000053336 0.000082958 5 1 -0.000654846 0.000033459 -0.000067005 6 1 0.000988231 0.000095065 -0.000936658 7 1 -0.000656129 -0.000035170 -0.000067411 8 1 0.000986914 -0.000095506 -0.000938149 9 6 -0.012025606 0.001513812 -0.014455713 10 1 -0.000253765 -0.000779591 -0.000766406 11 6 -0.012017717 -0.001499798 -0.014439496 12 1 -0.000253412 0.000782112 -0.000765001 13 1 0.000820210 0.000223533 0.000759277 14 1 0.000819585 -0.000223937 0.000759971 15 6 0.001253757 0.000239151 0.003532375 16 1 -0.002430447 -0.000160618 0.000089243 17 6 0.001251656 -0.000239759 0.003535969 18 1 -0.002431129 0.000161353 0.000089666 19 6 -0.004745870 0.000070583 -0.004953901 20 6 -0.004740479 -0.000070217 -0.004957026 21 8 -0.000449831 0.001498470 0.001803202 22 8 -0.000439554 -0.001498639 0.001802815 23 8 0.003469882 -0.000000298 0.009291411 ------------------------------------------------------------------- Cartesian Forces: Max 0.014455713 RMS 0.004680620 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006224 at pt 28 Maximum DWI gradient std dev = 0.005800107 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27492 NET REACTION COORDINATE UP TO THIS POINT = 4.40159 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.459098 0.777210 0.595985 2 6 0 -1.151496 1.292054 -0.071534 3 6 0 -1.151603 -1.292269 -0.070892 4 6 0 -2.458960 -0.776862 0.596747 5 1 0 -2.516264 1.169451 1.618515 6 1 0 -3.325063 1.171748 0.055037 7 1 0 -2.515510 -1.168079 1.619702 8 1 0 -3.325162 -1.172082 0.056679 9 6 0 0.061694 0.772538 0.839085 10 1 0 -0.005833 1.227472 1.832291 11 6 0 0.061831 -0.772561 0.839176 12 1 0 -0.005303 -1.227351 1.832480 13 1 0 -1.128268 -2.384236 -0.104605 14 1 0 -1.127898 2.384000 -0.105750 15 6 0 -0.997713 -0.669985 -1.442156 16 1 0 -0.822748 -1.279536 -2.324822 17 6 0 -0.997549 0.669078 -1.442479 18 1 0 -0.822451 1.278162 -2.325442 19 6 0 1.386572 -1.147816 0.183124 20 6 0 1.386428 1.148016 0.183260 21 8 0 1.861330 -2.234098 0.007917 22 8 0 1.860998 2.234401 0.008176 23 8 0 2.001694 0.000172 -0.309606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555785 0.000000 3 C 2.537127 2.584323 0.000000 4 C 1.554073 2.537021 1.555817 0.000000 5 H 1.096671 2.175750 3.282752 2.198961 0.000000 6 H 1.094614 2.180570 3.288033 2.200151 1.760291 7 H 2.198939 3.282236 2.175724 1.096671 2.337531 8 H 2.200150 3.288347 2.180613 1.094613 2.928553 9 C 2.532491 1.603420 2.561948 2.968681 2.722300 10 H 2.783828 2.222896 3.359165 3.400258 2.520185 11 C 2.969178 2.562068 1.603354 2.532426 3.320445 12 H 3.401219 3.359528 2.222846 2.783956 3.477839 13 H 3.500954 3.676512 1.092736 2.201428 4.186211 14 H 2.201431 1.092736 3.676510 3.500896 2.525030 15 C 2.895521 2.398302 1.513699 2.510735 3.880364 16 H 3.929245 3.434888 2.277830 3.386064 4.941198 17 C 2.510608 1.513701 2.398305 2.895670 3.453484 18 H 3.385897 2.277842 3.434887 3.929436 4.293671 19 C 4.320343 3.529817 2.554942 3.885461 4.760484 20 C 3.885345 2.554746 3.530040 4.320085 4.158296 21 O 5.299047 4.638662 3.157692 4.597300 5.774210 22 O 4.596972 3.157451 4.638903 5.298694 4.784113 23 O 4.617635 3.415882 3.416237 4.617650 5.049437 6 7 8 9 10 6 H 0.000000 7 H 2.928881 0.000000 8 H 2.343830 1.760283 0.000000 9 C 3.499175 3.319238 3.983026 0.000000 10 H 3.765505 3.475966 4.464146 1.094524 0.000000 11 C 3.983248 2.721828 3.499091 1.545099 2.234052 12 H 4.464951 2.519907 3.765367 2.234027 2.454822 13 H 4.182871 2.525216 2.514293 3.503111 4.249219 14 H 2.514546 4.185680 4.183308 2.214644 2.520435 15 C 3.324173 3.453518 2.813472 2.899531 3.912311 16 H 4.234868 4.293849 3.456178 3.873442 4.922807 17 C 2.812926 3.880246 3.324924 2.517585 3.466905 18 H 3.455586 4.941124 4.235771 3.324394 4.237473 19 C 5.253217 4.158175 4.713493 2.423499 3.209445 20 C 4.713296 4.759494 5.253376 1.525126 2.159632 21 O 6.204892 4.784452 5.294332 3.601304 4.335563 22 O 5.294022 5.773016 6.205057 2.462711 2.797564 23 O 5.466251 5.048978 5.466602 2.383200 3.181848 11 12 13 14 15 11 C 0.000000 12 H 1.094529 0.000000 13 H 2.214623 2.520265 0.000000 14 H 3.503172 4.249565 4.768235 0.000000 15 C 2.517466 3.466811 2.178243 3.336128 0.000000 16 H 3.324212 4.237228 2.498612 4.294053 1.086860 17 C 2.899407 3.912333 3.336123 2.178254 1.339063 18 H 3.873271 4.922767 4.294042 2.498641 2.146203 19 C 1.525175 2.159633 2.817081 4.345081 2.924838 20 C 2.423509 3.209238 4.345499 2.816562 3.410459 21 O 2.462779 2.797657 2.995480 5.502294 3.566973 22 O 3.601303 4.335307 5.502748 2.994806 4.325639 23 O 2.383251 3.181726 3.940062 3.939358 3.275397 16 17 18 19 20 16 H 0.000000 17 C 2.146202 0.000000 18 H 2.557699 1.086861 0.000000 19 C 3.344883 3.409945 4.130140 0.000000 20 C 4.130853 2.925023 3.345096 2.295832 0.000000 21 O 3.682002 4.324960 4.998322 1.198375 3.419791 22 O 4.999313 3.567342 3.682535 3.419807 1.198375 23 O 3.698138 3.275103 3.697654 1.392492 1.392485 21 22 23 21 O 0.000000 22 O 4.468499 0.000000 23 O 2.261081 2.261097 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2794552 0.8996699 0.6691225 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.0415751061 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.19D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000392 0.000000 -0.000273 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.754526133 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641662. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.95D-01 8.05D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.11D-02 2.52D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.24D-05 1.05D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.75D-07 5.62D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.03D-10 1.88D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.03D-13 6.44D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.81D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003107769 0.000039185 -0.000091635 2 6 0.006818831 -0.000722393 0.005597739 3 6 0.006815212 0.000718395 0.005589664 4 6 0.003100854 -0.000048670 -0.000098645 5 1 -0.000419197 0.000047556 -0.000094786 6 1 0.000725585 -0.000008079 -0.000642523 7 1 -0.000420403 -0.000049332 -0.000095371 8 1 0.000724567 0.000007794 -0.000644001 9 6 -0.006448881 0.000074598 -0.009486631 10 1 -0.000124336 -0.000562773 -0.000560123 11 6 -0.006445221 -0.000062412 -0.009475814 12 1 -0.000124180 0.000564977 -0.000559067 13 1 0.000573716 0.000072924 0.000497162 14 1 0.000573015 -0.000073247 0.000497592 15 6 0.000342687 -0.000048104 0.002947322 16 1 -0.001896779 0.000008948 0.000215638 17 6 0.000341580 0.000047770 0.002950473 18 1 -0.001897203 -0.000008276 0.000216188 19 6 -0.003601653 0.000204236 -0.004036634 20 6 -0.003597437 -0.000202824 -0.004040546 21 8 -0.000885186 0.001148117 0.001450966 22 8 -0.000874198 -0.001148071 0.001450433 23 8 0.003610860 -0.000000318 0.008412600 ------------------------------------------------------------------- Cartesian Forces: Max 0.009486631 RMS 0.002995730 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005288 at pt 28 Maximum DWI gradient std dev = 0.010090870 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27452 NET REACTION COORDINATE UP TO THIS POINT = 4.67611 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453543 0.777348 0.595601 2 6 0 -1.142095 1.292008 -0.064051 3 6 0 -1.142205 -1.292229 -0.063420 4 6 0 -2.453418 -0.777020 0.596347 5 1 0 -2.523053 1.170779 1.616998 6 1 0 -3.312576 1.170781 0.043232 7 1 0 -2.522329 -1.169452 1.618169 8 1 0 -3.312693 -1.171122 0.044834 9 6 0 0.053282 0.772063 0.824348 10 1 0 -0.006447 1.217462 1.822614 11 6 0 0.053423 -0.772062 0.824456 12 1 0 -0.005917 -1.217294 1.822824 13 1 0 -1.118171 -2.384219 -0.096428 14 1 0 -1.117822 2.383978 -0.097567 15 6 0 -0.998505 -0.669865 -1.436852 16 1 0 -0.859919 -1.281087 -2.324832 17 6 0 -0.998343 0.668958 -1.437170 18 1 0 -0.859628 1.279725 -2.325443 19 6 0 1.380943 -1.147236 0.176365 20 6 0 1.380807 1.147440 0.176492 21 8 0 1.859575 -2.232859 0.009648 22 8 0 1.859261 2.233162 0.009905 23 8 0 2.007782 0.000171 -0.297542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555606 0.000000 3 C 2.537137 2.584237 0.000000 4 C 1.554368 2.537039 1.555638 0.000000 5 H 1.096755 2.178914 3.285872 2.200113 0.000000 6 H 1.094459 2.176510 3.284555 2.199549 1.760706 7 H 2.200092 3.285376 2.178889 1.096755 2.340231 8 H 2.199550 3.284869 2.176557 1.094458 2.929118 9 C 2.517245 1.577505 2.545314 2.955535 2.724843 10 H 2.772641 2.203351 3.338505 3.386643 2.525423 11 C 2.955998 2.545406 1.577474 2.517202 3.322797 12 H 3.387557 3.338831 2.203335 2.772787 3.475807 13 H 3.501089 3.676448 1.092753 2.201343 4.188977 14 H 2.201339 1.092753 3.676446 3.501034 2.527105 15 C 2.888326 2.398781 1.514696 2.502429 3.877914 16 H 3.912253 3.436797 2.278991 3.365503 4.931094 17 C 2.502301 1.514698 2.398779 2.888474 3.450290 18 H 3.365330 2.278998 3.436794 3.912445 4.280385 19 C 4.310808 3.517589 2.538661 3.875019 4.763382 20 C 3.874901 2.538463 3.517831 4.310580 4.161217 21 O 5.292227 4.630350 3.146555 4.589726 5.777175 22 O 4.589413 3.146328 4.630611 5.291910 4.787074 23 O 4.615748 3.412490 3.412848 4.615774 5.056110 6 7 8 9 10 6 H 0.000000 7 H 2.929438 0.000000 8 H 2.341904 1.760699 0.000000 9 C 3.478235 3.321657 3.964013 0.000000 10 H 3.754846 3.474020 4.449393 1.094752 0.000000 11 C 3.964202 2.724407 3.478188 1.544126 2.226681 12 H 4.450151 2.525174 3.754751 2.226657 2.434756 13 H 4.180065 2.527283 2.511471 3.490308 4.229746 14 H 2.511696 4.188467 4.180487 2.195377 2.506593 15 C 3.306592 3.450330 2.793227 2.880701 3.894907 16 H 4.199394 4.280576 3.412259 3.868682 4.916551 17 C 2.792685 3.877806 3.307332 2.496199 3.451217 18 H 3.411663 4.931036 4.200285 3.318480 4.235348 19 C 5.236416 4.161109 4.695540 2.422040 3.197934 20 C 4.695333 4.762446 5.236603 1.524122 2.153856 21 O 6.191691 4.787406 5.280235 3.599442 4.321296 22 O 5.279931 5.776039 6.191888 2.461643 2.792567 23 O 5.458266 5.055677 5.458627 2.382126 3.167646 11 12 13 14 15 11 C 0.000000 12 H 1.094756 0.000000 13 H 2.195383 2.506462 0.000000 14 H 3.490348 4.230058 4.768197 0.000000 15 C 2.496099 3.451145 2.179465 3.336747 0.000000 16 H 3.318330 4.235144 2.499877 4.296501 1.086880 17 C 2.880573 3.894922 3.336741 2.179473 1.338823 18 H 3.868509 4.916508 4.296492 2.499894 2.147041 19 C 1.524168 2.153861 2.801806 4.334551 2.914125 20 C 2.422044 3.197715 4.334973 2.801300 3.400971 21 O 2.461712 2.792676 2.983477 5.494685 3.564257 22 O 3.599433 4.321020 5.495145 2.982837 4.322904 23 O 2.382173 3.167517 3.936667 3.935978 3.284013 16 17 18 19 20 16 H 0.000000 17 C 2.147040 0.000000 18 H 2.560812 1.086880 0.000000 19 C 3.360858 3.400450 4.143591 0.000000 20 C 4.144300 2.914310 3.361061 2.294676 0.000000 21 O 3.708276 4.322212 5.018462 1.198107 3.418110 22 O 5.019451 3.564640 3.708808 3.418126 1.198107 23 O 3.738347 3.283720 3.737871 1.390704 1.390695 21 22 23 21 O 0.000000 22 O 4.466021 0.000000 23 O 2.258928 2.258944 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2843934 0.9038808 0.6705730 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 831.6881936359 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.02D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000443 0.000000 -0.000320 Rot= 1.000000 0.000000 -0.000078 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.756113872 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641662. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.95D-01 7.94D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.09D-02 2.50D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.19D-05 9.96D-04. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.68D-07 5.09D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.89D-10 1.77D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.92D-13 6.19D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.71D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002008586 0.000114747 -0.000176855 2 6 0.002206095 0.000573322 0.001630523 3 6 0.002206740 -0.000575130 0.001628746 4 6 0.002003704 -0.000124000 -0.000183568 5 1 -0.000148245 0.000028314 -0.000085858 6 1 0.000363050 -0.000064982 -0.000271567 7 1 -0.000149426 -0.000029984 -0.000086719 8 1 0.000362740 0.000064867 -0.000273078 9 6 -0.001719164 -0.000490712 -0.004467834 10 1 0.000049820 -0.000289483 -0.000305654 11 6 -0.001719973 0.000499699 -0.004463006 12 1 0.000049681 0.000291032 -0.000305163 13 1 0.000260013 -0.000034941 0.000192394 14 1 0.000259130 0.000034812 0.000192436 15 6 -0.000835531 -0.000237131 0.001503241 16 1 -0.001160449 0.000190761 0.000297367 17 6 -0.000836152 0.000236860 0.001504801 18 1 -0.001160692 -0.000190310 0.000297821 19 6 -0.001666089 0.000254044 -0.002368763 20 6 -0.001662503 -0.000251731 -0.002372496 21 8 -0.001234726 0.000457844 0.000730413 22 8 -0.001223417 -0.000457578 0.000729416 23 8 0.003746808 -0.000000320 0.006653402 ------------------------------------------------------------------- Cartesian Forces: Max 0.006653402 RMS 0.001522221 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002905 at pt 33 Maximum DWI gradient std dev = 0.021510892 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27262 NET REACTION COORDINATE UP TO THIS POINT = 4.94873 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.447819 0.777743 0.595309 2 6 0 -1.137518 1.294473 -0.061439 3 6 0 -1.137620 -1.294699 -0.060809 4 6 0 -2.447708 -0.777453 0.596024 5 1 0 -2.524931 1.171689 1.615954 6 1 0 -3.304006 1.168541 0.036930 7 1 0 -2.524267 -1.170446 1.617079 8 1 0 -3.304124 -1.168889 0.038445 9 6 0 0.050541 0.770795 0.812070 10 1 0 -0.002531 1.209876 1.813658 11 6 0 0.050676 -0.770759 0.812193 12 1 0 -0.002011 -1.209647 1.813891 13 1 0 -1.111759 -2.386646 -0.092931 14 1 0 -1.111459 2.386401 -0.094075 15 6 0 -1.004973 -0.669934 -1.433200 16 1 0 -0.898809 -1.280019 -2.326173 17 6 0 -1.004816 0.669026 -1.433515 18 1 0 -0.898529 1.278666 -2.326777 19 6 0 1.378206 -1.146377 0.170777 20 6 0 1.378085 1.146592 0.170890 21 8 0 1.855516 -2.233094 0.010149 22 8 0 1.855241 2.233398 0.010401 23 8 0 2.021096 0.000170 -0.278883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554096 0.000000 3 C 2.538135 2.589172 0.000000 4 C 1.555197 2.538058 1.554125 0.000000 5 H 1.096748 2.180283 3.289260 2.201221 0.000000 6 H 1.094334 2.172373 3.281818 2.198347 1.760762 7 H 2.201204 3.288817 2.180261 1.096748 2.342135 8 H 2.198348 3.282120 2.172422 1.094333 2.928136 9 C 2.507755 1.564845 2.537697 2.947032 2.727637 10 H 2.765962 2.193477 3.327905 3.378017 2.530425 11 C 2.947435 2.537759 1.564831 2.507728 3.324588 12 H 3.378851 3.328191 2.193477 2.766121 3.474919 13 H 3.503154 3.681344 1.092726 2.202027 4.192742 14 H 2.202019 1.092726 3.681343 3.503109 2.529353 15 C 2.879656 2.399624 1.513731 2.492147 3.872878 16 H 3.894724 3.437153 2.277964 3.345280 4.918893 17 C 2.492028 1.513733 2.399619 2.879804 3.444224 18 H 3.345117 2.277965 3.437147 3.894914 4.266352 19 C 4.303595 3.512911 2.530813 3.867112 4.764078 20 C 3.867004 2.530634 3.513170 4.303416 4.162016 21 O 5.284528 4.626782 3.137592 4.580379 5.775766 22 O 4.580106 3.137411 4.627068 5.284274 4.784447 23 O 4.619527 3.420431 3.420780 4.619564 5.062532 6 7 8 9 10 6 H 0.000000 7 H 2.928433 0.000000 8 H 2.337431 1.760757 0.000000 9 C 3.465837 3.323566 3.951537 0.000000 10 H 3.749428 3.473288 4.439642 1.094892 0.000000 11 C 3.951684 2.727256 3.465815 1.541554 2.220062 12 H 4.440331 2.530227 3.749376 2.220035 2.419523 13 H 4.178776 2.529517 2.511306 3.484164 4.219056 14 H 2.511494 4.192282 4.179166 2.186670 2.500676 15 C 3.290414 3.444266 2.775029 2.868980 3.883383 16 H 4.167094 4.266539 3.374804 3.867256 4.913359 17 C 2.774527 3.872791 3.291111 2.483301 3.441108 18 H 3.374249 4.918859 4.167935 3.318287 4.236833 19 C 5.224927 4.161930 4.684253 2.418573 3.187070 20 C 4.684058 4.763242 5.225139 1.521417 2.146810 21 O 6.180008 4.784762 5.268322 3.595046 4.308018 22 O 5.268059 5.774743 6.180242 2.457402 2.783999 23 O 5.460910 5.062148 5.461260 2.380573 3.152330 11 12 13 14 15 11 C 0.000000 12 H 1.094896 0.000000 13 H 2.186686 2.500567 0.000000 14 H 3.484184 4.219333 4.773047 0.000000 15 C 2.483214 3.441049 2.180556 3.338530 0.000000 16 H 3.318163 4.236665 2.501468 4.297688 1.086681 17 C 2.868841 3.883384 3.338523 2.180562 1.338960 18 H 3.867075 4.913306 4.297680 2.501475 2.146358 19 C 1.521459 2.146817 2.794232 4.330023 2.911921 20 C 2.418578 3.186845 4.330438 2.793773 3.398800 21 O 2.457467 2.784122 2.973032 5.491224 3.564985 22 O 3.595036 4.307728 5.491682 2.972480 4.323673 23 O 2.380616 3.152194 3.942873 3.942227 3.307353 16 17 18 19 20 16 H 0.000000 17 C 2.146358 0.000000 18 H 2.558685 1.086681 0.000000 19 C 3.381925 3.398269 4.159584 0.000000 20 C 4.160290 2.912113 3.382124 2.292969 0.000000 21 O 3.735379 4.322957 5.037702 1.197740 3.417024 22 O 5.038698 3.565400 3.735929 3.417040 1.197740 23 O 3.788948 3.307066 3.788487 1.389271 1.389259 21 22 23 21 O 0.000000 22 O 4.466492 0.000000 23 O 2.257969 2.257986 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2874282 0.9062121 0.6708775 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.6676601423 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.95D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000443 0.000000 -0.000327 Rot= 1.000000 0.000000 -0.000143 0.000000 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.756859034 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641662. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.95D-01 7.88D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.10D-02 2.47D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.26D-05 9.55D-04. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.72D-07 5.01D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.90D-10 1.76D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.97D-13 6.50D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.83D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 394 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000674707 0.000073140 0.000107848 2 6 0.000214912 0.000426980 -0.000112032 3 6 0.000217685 -0.000427434 -0.000111694 4 6 0.000672541 -0.000080478 0.000101684 5 1 0.000022094 -0.000002175 -0.000007023 6 1 0.000069028 -0.000023226 -0.000002694 7 1 0.000021082 0.000000877 -0.000008071 8 1 0.000069414 0.000023246 -0.000004070 9 6 0.000047745 -0.000191122 -0.001479971 10 1 0.000059708 -0.000073972 -0.000122130 11 6 0.000046428 0.000197300 -0.001477598 12 1 0.000059507 0.000074853 -0.000121917 13 1 0.000044343 -0.000029886 0.000006032 14 1 0.000043470 0.000029907 0.000005930 15 6 -0.001531171 -0.000195796 -0.000118103 16 1 -0.000486126 0.000183345 0.000213732 17 6 -0.001532597 0.000195414 -0.000118190 18 1 -0.000486403 -0.000183235 0.000213910 19 6 0.000179430 0.000081835 -0.000518506 20 6 0.000182386 -0.000079493 -0.000521102 21 8 -0.001031778 -0.000347124 -0.000250910 22 8 -0.001021211 0.000347356 -0.000252469 23 8 0.003464807 -0.000000310 0.004577344 ------------------------------------------------------------------- Cartesian Forces: Max 0.004577344 RMS 0.000829041 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000218 at pt 19 Maximum DWI gradient std dev = 0.040426550 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26482 NET REACTION COORDINATE UP TO THIS POINT = 5.21355 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.444977 0.778024 0.597096 2 6 0 -1.137316 1.295878 -0.063195 3 6 0 -1.137397 -1.296105 -0.062565 4 6 0 -2.444876 -0.777778 0.597769 5 1 0 -2.520929 1.171603 1.617952 6 1 0 -3.302528 1.167835 0.040203 7 1 0 -2.520341 -1.170464 1.619005 8 1 0 -3.302622 -1.168185 0.041596 9 6 0 0.051028 0.770161 0.804247 10 1 0 -0.000409 1.206811 1.807124 11 6 0 0.051158 -0.770086 0.804387 12 1 0 0.000096 -1.206522 1.807380 13 1 0 -1.110831 -2.388019 -0.094599 14 1 0 -1.110599 2.387773 -0.095751 15 6 0 -1.015781 -0.670008 -1.434789 16 1 0 -0.926276 -1.279079 -2.329852 17 6 0 -1.015638 0.669098 -1.435105 18 1 0 -0.926023 1.277727 -2.330458 19 6 0 1.380751 -1.146462 0.170200 20 6 0 1.380648 1.146692 0.170296 21 8 0 1.851404 -2.235583 0.007193 22 8 0 1.851182 2.235888 0.007436 23 8 0 2.038756 0.000169 -0.257143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553749 0.000000 3 C 2.539080 2.591983 0.000000 4 C 1.555802 2.539023 1.553771 0.000000 5 H 1.096732 2.180845 3.290575 2.201510 0.000000 6 H 1.094293 2.171458 3.281670 2.198149 1.760740 7 H 2.201496 3.290197 2.180825 1.096732 2.342067 8 H 2.198150 3.281941 2.171500 1.094292 2.927550 9 C 2.504599 1.562369 2.536370 2.944196 2.727312 10 H 2.761148 2.190567 3.324615 3.372914 2.527854 11 C 2.944538 2.536410 1.562358 2.504582 3.323804 12 H 3.373661 3.324870 2.190572 2.761316 3.470868 13 H 3.504599 3.684125 1.092706 2.202708 4.194295 14 H 2.202701 1.092707 3.684125 3.504565 2.530785 15 C 2.875405 2.400156 1.513204 2.487010 3.869914 16 H 3.886534 3.436957 2.277159 3.335928 4.912629 17 C 2.486908 1.513206 2.400149 2.875543 3.440867 18 H 3.335790 2.277159 3.436951 3.886712 4.259686 19 C 4.303728 3.515701 2.533306 3.867061 4.763666 20 C 3.866973 2.533163 3.515968 4.303597 4.161566 21 O 5.280975 4.626944 3.133754 4.575149 5.772413 22 O 4.574936 3.133644 4.627253 5.280794 4.779311 23 O 4.630188 3.435682 3.436005 4.630230 5.067442 6 7 8 9 10 6 H 0.000000 7 H 2.927810 0.000000 8 H 2.336020 1.760735 0.000000 9 C 3.462405 3.322920 3.947885 0.000000 10 H 3.745333 3.469421 4.434220 1.095020 0.000000 11 C 3.948003 2.726997 3.462394 1.540248 2.217265 12 H 4.434840 2.527724 3.745318 2.217238 2.413333 13 H 4.179211 2.530929 2.512070 3.483094 4.215731 14 H 2.512227 4.193901 4.179552 2.185416 2.499625 15 C 3.283669 3.440904 2.767225 2.868006 3.881164 16 H 4.153447 4.259849 3.359030 3.870025 4.914413 17 C 2.766792 3.869846 3.284288 2.482477 3.439749 18 H 3.358554 4.912611 4.154196 3.322444 4.240445 19 C 5.225511 4.161506 4.685189 2.417359 3.181983 20 C 4.685031 4.762949 5.225728 1.520381 2.142461 21 O 6.176354 4.779599 5.263507 3.593208 4.303375 22 O 5.263320 5.771533 6.176615 2.454346 2.779615 23 O 5.475507 5.067118 5.475821 2.381281 3.142511 11 12 13 14 15 11 C 0.000000 12 H 1.095024 0.000000 13 H 2.185428 2.499523 0.000000 14 H 3.483102 4.215982 4.775791 0.000000 15 C 2.482395 3.439696 2.180987 3.339467 0.000000 16 H 3.322334 4.240297 2.502032 4.297788 1.086331 17 C 2.867861 3.881156 3.339458 2.180992 1.339107 18 H 3.869842 4.914355 4.297780 2.502036 2.145682 19 C 1.520417 2.142469 2.796348 4.332247 2.923416 20 C 2.417365 3.181757 4.332645 2.795958 3.408749 21 O 2.454401 2.779745 2.967900 5.491764 3.570866 22 O 3.593201 4.303080 5.492216 2.967468 4.329402 23 O 2.381320 3.142370 3.955977 3.955394 3.341584 16 17 18 19 20 16 H 0.000000 17 C 2.145683 0.000000 18 H 2.556807 1.086332 0.000000 19 C 3.404442 3.408217 4.177462 0.000000 20 C 4.178159 2.923627 3.404655 2.293153 0.000000 21 O 3.753956 4.328663 5.051936 1.197610 3.418771 22 O 5.052938 3.571332 3.754556 3.418784 1.197611 23 O 3.837189 3.341315 3.836758 1.389372 1.389361 21 22 23 21 O 0.000000 22 O 4.471471 0.000000 23 O 2.259106 2.259120 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2870352 0.9050448 0.6695845 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.4746262038 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.00D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000386 0.000000 -0.000186 Rot= 1.000000 0.000000 -0.000171 0.000000 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.757299350 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641662. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.95D-01 7.88D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.11D-02 2.48D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.36D-05 9.55D-04. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.81D-07 5.27D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.04D-10 1.82D-06. 61 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.18D-13 7.12D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.10D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 393 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000234446 0.000020917 0.000328678 2 6 -0.000091382 0.000072770 -0.000327928 3 6 -0.000088451 -0.000072922 -0.000327838 4 6 0.000233557 -0.000025976 0.000323384 5 1 0.000055259 -0.000001284 0.000031500 6 1 -0.000001089 -0.000002142 0.000061138 7 1 0.000054468 0.000000237 0.000030810 8 1 -0.000000863 0.000002108 0.000059851 9 6 0.000076569 -0.000056672 -0.000827991 10 1 0.000005993 -0.000022722 -0.000061239 11 6 0.000075982 0.000061213 -0.000825936 12 1 0.000005844 0.000023335 -0.000061015 13 1 -0.000005172 -0.000005578 -0.000026285 14 1 -0.000005874 0.000005596 -0.000026326 15 6 -0.001310013 -0.000045528 -0.000417042 16 1 -0.000241266 0.000044626 0.000027572 17 6 -0.001312301 0.000045404 -0.000417273 18 1 -0.000241639 -0.000044672 0.000027663 19 6 0.000497343 -0.000063554 0.000061539 20 6 0.000499254 0.000065017 0.000059479 21 8 -0.000559516 -0.000375667 -0.000670558 22 8 -0.000550837 0.000375890 -0.000672281 23 8 0.002669687 -0.000000396 0.003650096 ------------------------------------------------------------------- Cartesian Forces: Max 0.003650096 RMS 0.000644401 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000068 at pt 46 Maximum DWI gradient std dev = 0.017220153 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27195 NET REACTION COORDINATE UP TO THIS POINT = 5.48551 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.443282 0.778147 0.600384 2 6 0 -1.138537 1.296226 -0.066111 3 6 0 -1.138592 -1.296455 -0.065481 4 6 0 -2.443188 -0.777942 0.601013 5 1 0 -2.514598 1.171485 1.621680 6 1 0 -3.303519 1.167769 0.047538 7 1 0 -2.514086 -1.170448 1.622657 8 1 0 -3.303583 -1.168118 0.048805 9 6 0 0.051310 0.769897 0.797588 10 1 0 -0.000929 1.204811 1.801349 11 6 0 0.051435 -0.769785 0.797744 12 1 0 -0.000440 -1.204464 1.801631 13 1 0 -1.111962 -2.388352 -0.097692 14 1 0 -1.111800 2.388106 -0.098848 15 6 0 -1.026549 -0.670036 -1.438240 16 1 0 -0.947469 -1.278991 -2.334277 17 6 0 -1.026428 0.669126 -1.438556 18 1 0 -0.947257 1.277642 -2.334885 19 6 0 1.384394 -1.147052 0.171492 20 6 0 1.384308 1.147295 0.171570 21 8 0 1.848691 -2.237928 0.002072 22 8 0 1.848521 2.238231 0.002303 23 8 0 2.055897 0.000166 -0.233889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554022 0.000000 3 C 2.539599 2.592681 0.000000 4 C 1.556089 2.539556 1.554039 0.000000 5 H 1.096743 2.181225 3.290992 2.201619 0.000000 6 H 1.094282 2.171766 3.282085 2.198249 1.760777 7 H 2.201607 3.290677 2.181208 1.096743 2.341933 8 H 2.198250 3.282320 2.171800 1.094281 2.927486 9 C 2.502388 1.561644 2.535856 2.942272 2.724753 10 H 2.754895 2.188588 3.321997 3.367008 2.520302 11 C 2.942560 2.535879 1.561635 2.502381 3.321434 12 H 3.367672 3.322225 2.188597 2.755072 3.463885 13 H 3.505201 3.684809 1.092696 2.203127 4.194766 14 H 2.203120 1.092697 3.684809 3.505176 2.531447 15 C 2.874083 2.400305 1.513084 2.485369 3.868927 16 H 3.883492 3.436979 2.276899 3.332289 4.910226 17 C 2.485285 1.513086 2.400297 2.874205 3.439776 18 H 3.332175 2.276898 3.436972 3.883648 4.257021 19 C 4.305978 3.520121 2.538491 3.869252 4.762436 20 C 3.869186 2.538389 3.520388 4.305889 4.159912 21 O 5.279746 4.628004 3.132857 4.572801 5.769360 22 O 4.572650 3.132821 4.628331 5.279632 4.774634 23 O 4.641539 3.451425 3.451717 4.641582 5.069966 6 7 8 9 10 6 H 0.000000 7 H 2.927706 0.000000 8 H 2.335888 1.760773 0.000000 9 C 3.460600 3.320682 3.946122 0.000000 10 H 3.739562 3.462621 4.428287 1.095179 0.000000 11 C 3.946219 2.724502 3.460596 1.539683 2.215625 12 H 4.428845 2.520239 3.739582 2.215600 2.409275 13 H 4.179714 2.531569 2.512694 3.482709 4.213261 14 H 2.512824 4.194435 4.180005 2.185182 2.498993 15 C 3.281716 3.439807 2.764827 2.869514 3.880964 16 H 4.148572 4.257158 3.353005 3.873510 4.916158 17 C 2.764465 3.868874 3.282246 2.484354 3.440290 18 H 3.352608 4.910217 4.149215 3.326759 4.243733 19 C 5.229751 4.159877 4.689629 2.417397 3.179122 20 C 4.689512 4.761833 5.229964 1.520267 2.139712 21 O 6.176254 4.774896 5.262376 3.593110 4.302435 22 O 5.262267 5.768620 6.176532 2.453253 2.779387 23 O 5.492345 5.069699 5.492616 2.382185 3.134311 11 12 13 14 15 11 C 0.000000 12 H 1.095182 0.000000 13 H 2.185190 2.498899 0.000000 14 H 3.482710 4.213490 4.776457 0.000000 15 C 2.484275 3.440243 2.181049 3.339681 0.000000 16 H 3.326658 4.243601 2.502010 4.297877 1.086261 17 C 2.869372 3.880954 3.339671 2.181055 1.339162 18 H 3.873333 4.916103 4.297868 2.502013 2.145625 19 C 1.520297 2.139722 2.800907 4.336060 2.937930 20 C 2.417404 3.178898 4.336435 2.800587 3.421463 21 O 2.453297 2.779522 2.966150 5.493166 3.577679 22 O 3.593106 4.302137 5.493608 2.965838 4.335805 23 O 2.382218 3.134166 3.969748 3.969232 3.376552 16 17 18 19 20 16 H 0.000000 17 C 2.145626 0.000000 18 H 2.556633 1.086261 0.000000 19 C 3.425474 3.420939 4.194957 0.000000 20 C 4.195631 2.938163 3.425712 2.294348 0.000000 21 O 3.767837 4.335053 5.063390 1.197616 3.421128 22 O 5.064387 3.578198 3.768495 3.421138 1.197617 23 O 3.881763 3.376309 3.881374 1.389734 1.389725 21 22 23 21 O 0.000000 22 O 4.476159 0.000000 23 O 2.260017 2.260028 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2859493 0.9027559 0.6679556 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 831.9810722105 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.08D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000358 0.000000 -0.000102 Rot= 1.000000 0.000000 -0.000181 0.000000 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.757647733 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641662. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.95D-01 7.91D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.13D-02 2.51D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.47D-05 9.67D-04. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.93D-07 5.70D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.23D-10 2.00D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.45D-13 7.88D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.40D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138903 0.000012572 0.000338844 2 6 -0.000147817 0.000018813 -0.000296530 3 6 -0.000145267 -0.000018750 -0.000296654 4 6 0.000138510 -0.000016124 0.000334615 5 1 0.000053972 -0.000002394 0.000026293 6 1 -0.000004825 -0.000001620 0.000067811 7 1 0.000053365 0.000001546 0.000025887 8 1 -0.000004778 0.000001552 0.000066709 9 6 0.000023011 -0.000024806 -0.000614897 10 1 -0.000005012 -0.000014850 -0.000045372 11 6 0.000022662 0.000028079 -0.000613228 12 1 -0.000005147 0.000015309 -0.000045196 13 1 -0.000013054 -0.000001528 -0.000025310 14 1 -0.000013596 0.000001542 -0.000025299 15 6 -0.000974230 -0.000015015 -0.000356704 16 1 -0.000153540 0.000015744 -0.000004865 17 6 -0.000976501 0.000015266 -0.000356813 18 1 -0.000153904 -0.000015775 -0.000004772 19 6 0.000409758 -0.000079179 0.000105178 20 6 0.000411050 0.000080013 0.000103367 21 8 -0.000300863 -0.000177826 -0.000706025 22 8 -0.000294478 0.000177884 -0.000707878 23 8 0.001941784 -0.000000453 0.003030838 ------------------------------------------------------------------- Cartesian Forces: Max 0.003030838 RMS 0.000511288 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 75 Maximum DWI gradient std dev = 0.011112291 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27482 NET REACTION COORDINATE UP TO THIS POINT = 5.76032 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.441839 0.778229 0.604207 2 6 0 -1.140267 1.296430 -0.069187 3 6 0 -1.140296 -1.296658 -0.068559 4 6 0 -2.441749 -0.778063 0.604790 5 1 0 -2.507557 1.171376 1.625959 6 1 0 -3.305153 1.167784 0.056163 7 1 0 -2.507118 -1.170438 1.626860 8 1 0 -3.305185 -1.168130 0.057305 9 6 0 0.051220 0.769789 0.791134 10 1 0 -0.002194 1.202949 1.795769 11 6 0 0.051341 -0.769642 0.791308 12 1 0 -0.001723 -1.202547 1.796075 13 1 0 -1.113813 -2.388544 -0.101027 14 1 0 -1.113719 2.388300 -0.102181 15 6 0 -1.036717 -0.670050 -1.441845 16 1 0 -0.965867 -1.279025 -2.338542 17 6 0 -1.036621 0.669145 -1.442162 18 1 0 -0.965702 1.277684 -2.339150 19 6 0 1.387922 -1.147636 0.173058 20 6 0 1.387849 1.147890 0.173115 21 8 0 1.846826 -2.239555 -0.004255 22 8 0 1.846705 2.239855 -0.004042 23 8 0 2.072143 0.000162 -0.209509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554375 0.000000 3 C 2.540036 2.593088 0.000000 4 C 1.556293 2.540005 1.554387 0.000000 5 H 1.096750 2.181431 3.291198 2.201688 0.000000 6 H 1.094265 2.172324 3.282626 2.198358 1.760804 7 H 2.201678 3.290942 2.181417 1.096749 2.341814 8 H 2.198359 3.282823 2.172350 1.094264 2.927485 9 C 2.500071 1.561136 2.535544 2.940317 2.721313 10 H 2.748103 2.186781 3.319492 3.360694 2.511310 11 C 2.940554 2.535555 1.561126 2.500072 3.318457 12 H 3.361278 3.319695 2.186793 2.748286 3.455959 13 H 3.505633 3.685207 1.092690 2.203461 4.195001 14 H 2.203456 1.092691 3.685207 3.505614 2.531830 15 C 2.873710 2.400408 1.513037 2.484854 3.868545 16 H 3.882082 3.437056 2.276743 3.330524 4.909026 17 C 2.484786 1.513039 2.400398 2.873814 3.439368 18 H 3.330433 2.276742 3.437048 3.882215 4.255668 19 C 4.308354 3.524753 2.544105 3.871609 4.760619 20 C 3.871563 2.544042 3.525016 4.308301 4.157583 21 O 5.279195 4.629270 3.133064 4.571518 5.766516 22 O 4.571425 3.133097 4.629607 5.279142 4.770550 23 O 4.652263 3.466927 3.467185 4.652304 5.070931 6 7 8 9 10 6 H 0.000000 7 H 2.927666 0.000000 8 H 2.335914 1.760802 0.000000 9 C 3.458875 3.317832 3.944551 0.000000 10 H 3.733229 3.454871 4.421992 1.095340 0.000000 11 C 3.944631 2.721120 3.458876 1.539431 2.214254 12 H 4.422489 2.511308 3.733279 2.214230 2.405496 13 H 4.180209 2.531932 2.513283 3.482574 4.210980 14 H 2.513388 4.194731 4.180449 2.185103 2.498551 15 C 3.281381 3.439393 2.764323 2.871052 3.880786 16 H 4.146534 4.255780 3.350342 3.876464 4.917457 17 C 2.764028 3.868504 3.281823 2.486189 3.440811 18 H 3.350019 4.909022 4.147069 3.330280 4.246349 19 C 5.234480 4.157571 4.694579 2.417708 3.176612 20 C 4.694501 4.760125 5.234685 1.520358 2.137349 21 O 6.177094 4.770784 5.262601 3.593466 4.302301 22 O 5.262566 5.765909 6.177386 2.452992 2.780813 23 O 5.509014 5.070718 5.509242 2.382802 3.125814 11 12 13 14 15 11 C 0.000000 12 H 1.095344 0.000000 13 H 2.185107 2.498466 0.000000 14 H 3.482570 4.211187 4.776845 0.000000 15 C 2.486114 3.440769 2.181046 3.339780 0.000000 16 H 3.330187 4.246231 2.501878 4.297958 1.086248 17 C 2.870916 3.880776 3.339770 2.181052 1.339195 18 H 3.876298 4.917406 4.297948 2.501880 2.145662 19 C 1.520382 2.137361 2.806003 4.340140 2.952097 20 C 2.417715 3.176391 4.340488 2.805753 3.433878 21 O 2.453025 2.780955 2.965965 5.494676 3.583969 22 O 3.593465 4.302004 5.495103 2.965767 4.341537 23 O 2.382829 3.125667 3.983466 3.983019 3.410695 16 17 18 19 20 16 H 0.000000 17 C 2.145663 0.000000 18 H 2.556709 1.086249 0.000000 19 C 3.444665 3.433371 4.211046 0.000000 20 C 4.211687 2.952350 3.444927 2.295526 0.000000 21 O 3.779253 4.340781 5.072772 1.197631 3.422996 22 O 5.073753 3.584535 3.779965 3.423002 1.197632 23 O 3.924105 3.410482 3.923765 1.389948 1.389942 21 22 23 21 O 0.000000 22 O 4.479410 0.000000 23 O 2.260360 2.260369 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2850500 0.9002734 0.6663621 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 831.4755026288 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.17D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000330 0.000000 -0.000067 Rot= 1.000000 0.000000 -0.000193 0.000000 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.757918199 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641662. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.95D-01 7.92D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.14D-02 2.54D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.57D-05 9.80D-04. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.05D-07 6.17D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.43D-10 2.30D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.76D-13 8.71D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.74D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 393 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091381 0.000010704 0.000272216 2 6 -0.000131932 0.000011642 -0.000218888 3 6 -0.000129992 -0.000011451 -0.000219245 4 6 0.000091201 -0.000013161 0.000269050 5 1 0.000042010 -0.000002942 0.000016961 6 1 -0.000001472 -0.000002159 0.000056271 7 1 0.000041572 0.000002296 0.000016737 8 1 -0.000001526 0.000002079 0.000055411 9 6 0.000007045 -0.000014180 -0.000450480 10 1 -0.000004065 -0.000011044 -0.000033650 11 6 0.000006780 0.000016360 -0.000449286 12 1 -0.000004187 0.000011364 -0.000033538 13 1 -0.000012330 -0.000000932 -0.000018872 14 1 -0.000012720 0.000000949 -0.000018815 15 6 -0.000691049 -0.000007701 -0.000253523 16 1 -0.000102273 0.000009645 -0.000004813 17 6 -0.000692852 0.000008298 -0.000253474 18 1 -0.000102560 -0.000009637 -0.000004706 19 6 0.000314618 -0.000060648 0.000070559 20 6 0.000315484 0.000061055 0.000069016 21 8 -0.000181524 -0.000046531 -0.000618737 22 8 -0.000177312 0.000046413 -0.000620802 23 8 0.001335701 -0.000000418 0.002372607 ------------------------------------------------------------------- Cartesian Forces: Max 0.002372607 RMS 0.000386111 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 96 Maximum DWI gradient std dev = 0.013204954 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27505 NET REACTION COORDINATE UP TO THIS POINT = 6.03537 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.440528 0.778300 0.608152 2 6 0 -1.142145 1.296628 -0.072084 3 6 0 -1.142148 -1.296852 -0.071463 4 6 0 -2.440442 -0.778171 0.608689 5 1 0 -2.500587 1.171267 1.630325 6 1 0 -3.306904 1.167806 0.064969 7 1 0 -2.500214 -1.170427 1.631152 8 1 0 -3.306908 -1.168149 0.065990 9 6 0 0.051001 0.769751 0.784924 10 1 0 -0.003496 1.201130 1.790443 11 6 0 0.051118 -0.769574 0.785114 12 1 0 -0.003047 -1.200680 1.790771 13 1 0 -1.115896 -2.388731 -0.104220 14 1 0 -1.115866 2.388491 -0.105362 15 6 0 -1.046346 -0.670056 -1.445196 16 1 0 -0.982662 -1.279053 -2.342412 17 6 0 -1.046276 0.669163 -1.445510 18 1 0 -0.982545 1.277731 -2.343015 19 6 0 1.391272 -1.148117 0.174600 20 6 0 1.391210 1.148377 0.174632 21 8 0 1.845310 -2.240605 -0.011586 22 8 0 1.845229 2.240900 -0.011401 23 8 0 2.087630 0.000156 -0.184404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554729 0.000000 3 C 2.540457 2.593480 0.000000 4 C 1.556470 2.540436 1.554737 0.000000 5 H 1.096753 2.181576 3.291360 2.201741 0.000000 6 H 1.094244 2.172915 3.283188 2.198457 1.760823 7 H 2.201733 3.291158 2.181565 1.096753 2.341694 8 H 2.198458 3.283350 2.172935 1.094244 2.927484 9 C 2.497806 1.560660 2.535321 2.938436 2.717814 10 H 2.741481 2.185097 3.317098 3.354531 2.502397 11 C 2.938627 2.535322 1.560650 2.497813 3.315485 12 H 3.355035 3.317276 2.185113 2.741665 3.448127 13 H 3.506024 3.685593 1.092686 2.203762 4.195188 14 H 2.203758 1.092686 3.685593 3.506012 2.532133 15 C 2.873624 2.400512 1.513008 2.484681 3.868348 16 H 3.881224 3.437144 2.276612 3.329415 4.908238 17 C 2.484628 1.513010 2.400502 2.873710 3.439169 18 H 3.329344 2.276611 3.437135 3.881334 4.254788 19 C 4.310654 3.529282 2.549683 3.873929 4.758701 20 C 3.873902 2.549655 3.529534 4.310633 4.155196 21 O 5.278851 4.630396 3.133553 4.570681 5.763988 22 O 4.570640 3.133646 4.630736 5.278852 4.767126 23 O 4.662388 3.482083 3.482305 4.662427 5.071141 6 7 8 9 10 6 H 0.000000 7 H 2.927629 0.000000 8 H 2.335955 1.760822 0.000000 9 C 3.457211 3.314979 3.943079 0.000000 10 H 3.727047 3.447210 4.415852 1.095503 0.000000 11 C 3.943141 2.717675 3.457215 1.539325 2.212994 12 H 4.416287 2.502446 3.727121 2.212973 2.401810 13 H 4.180681 2.532216 2.513827 3.482562 4.208834 14 H 2.513908 4.194973 4.180875 2.185065 2.498254 15 C 3.281533 3.439189 2.764402 2.872394 3.880494 16 H 4.145444 4.254877 3.348853 3.878954 4.918390 17 C 2.764169 3.868317 3.281890 2.487764 3.441187 18 H 3.348599 4.908238 4.145876 3.333206 4.248515 19 C 5.239120 4.155202 4.699478 2.418065 3.174159 20 C 4.699434 4.758307 5.239314 1.520519 2.135143 21 O 6.178061 4.767331 5.263224 3.593914 4.302433 22 O 5.263253 5.763506 6.178359 2.453094 2.783083 23 O 5.525087 5.070978 5.525275 2.383219 3.116916 11 12 13 14 15 11 C 0.000000 12 H 1.095506 0.000000 13 H 2.185065 2.498178 0.000000 14 H 3.482554 4.209019 4.777223 0.000000 15 C 2.487692 3.441151 2.181032 3.339865 0.000000 16 H 3.333120 4.248411 2.501728 4.298025 1.086246 17 C 2.872268 3.880484 3.339854 2.181038 1.339219 18 H 3.878802 4.918346 4.298014 2.501730 2.145698 19 C 1.520537 2.135157 2.811184 4.344159 2.965512 20 C 2.418072 3.173945 4.344477 2.810998 3.445609 21 O 2.453118 2.783228 2.966356 5.495988 3.589364 22 O 3.593915 4.302142 5.496396 2.966259 4.346336 23 O 2.383239 3.116770 3.996973 3.996596 3.443920 16 17 18 19 20 16 H 0.000000 17 C 2.145700 0.000000 18 H 2.556783 1.086246 0.000000 19 C 3.462377 3.445128 4.225888 0.000000 20 C 4.226488 2.965779 3.462657 2.296494 0.000000 21 O 3.788767 4.345591 5.080453 1.197642 3.424337 22 O 5.081402 3.589962 3.789515 3.424341 1.197643 23 O 3.964854 3.443737 3.964564 1.390083 1.390078 21 22 23 21 O 0.000000 22 O 4.481505 0.000000 23 O 2.260441 2.260447 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2843980 0.8978007 0.6648597 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.9970407032 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.26D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000308 0.000000 -0.000052 Rot= 1.000000 0.000000 -0.000211 0.000000 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.758113281 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641662. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.95D-01 7.94D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.14D-02 2.57D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.68D-05 9.93D-04. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.18D-07 6.65D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.65D-10 2.62D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.10D-13 9.58D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.23D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 391 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056278 0.000008731 0.000186410 2 6 -0.000092366 0.000007295 -0.000137505 3 6 -0.000091083 -0.000007029 -0.000138079 4 6 0.000056206 -0.000010291 0.000184209 5 1 0.000027682 -0.000002792 0.000008534 6 1 0.000002098 -0.000002224 0.000039385 7 1 0.000027397 0.000002336 0.000008437 8 1 0.000001985 0.000002146 0.000038771 9 6 0.000011666 -0.000010652 -0.000294655 10 1 -0.000000830 -0.000007574 -0.000022256 11 6 0.000011452 0.000011876 -0.000293949 12 1 -0.000000938 0.000007763 -0.000022205 13 1 -0.000008911 -0.000000564 -0.000011672 14 1 -0.000009159 0.000000584 -0.000011575 15 6 -0.000448098 -0.000005141 -0.000155322 16 1 -0.000064167 0.000007314 0.000000328 17 6 -0.000449314 0.000006008 -0.000155120 18 1 -0.000064359 -0.000007267 0.000000447 19 6 0.000233549 -0.000045898 0.000029764 20 6 0.000234079 0.000046015 0.000028497 21 8 -0.000124256 0.000036754 -0.000482528 22 8 -0.000121984 -0.000037073 -0.000484797 23 8 0.000813073 -0.000000316 0.001684879 ------------------------------------------------------------------- Cartesian Forces: Max 0.001684879 RMS 0.000266091 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 45 Maximum DWI gradient std dev = 0.018677090 at pt 145 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27508 NET REACTION COORDINATE UP TO THIS POINT = 6.31045 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.439312 0.778363 0.612103 2 6 0 -1.143971 1.296826 -0.074567 3 6 0 -1.143948 -1.297044 -0.073964 4 6 0 -2.439230 -0.778270 0.612592 5 1 0 -2.494046 1.171159 1.634645 6 1 0 -3.308543 1.167826 0.073514 7 1 0 -2.493735 -1.170419 1.635393 8 1 0 -3.308522 -1.168163 0.074412 9 6 0 0.050824 0.769748 0.779165 10 1 0 -0.004505 1.199374 1.785565 11 6 0 0.050936 -0.769548 0.779367 12 1 0 -0.004086 -1.198888 1.785909 13 1 0 -1.117956 -2.388916 -0.107021 14 1 0 -1.117984 2.388683 -0.108132 15 6 0 -1.055387 -0.670052 -1.448073 16 1 0 -0.998193 -1.279061 -2.345717 17 6 0 -1.055343 0.669187 -1.448379 18 1 0 -0.998122 1.277779 -2.346304 19 6 0 1.394433 -1.148476 0.176024 20 6 0 1.394379 1.148737 0.176025 21 8 0 1.843776 -2.241162 -0.020153 22 8 0 1.843723 2.241449 -0.020016 23 8 0 2.102410 0.000149 -0.158775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555065 0.000000 3 C 2.540859 2.593869 0.000000 4 C 1.556633 2.540847 1.555069 0.000000 5 H 1.096757 2.181719 3.291524 2.201787 0.000000 6 H 1.094223 2.173463 3.283718 2.198545 1.760837 7 H 2.201781 3.291371 2.181710 1.096757 2.341578 8 H 2.198545 3.283846 2.173477 1.094222 2.927477 9 C 2.495748 1.560194 2.535141 2.936746 2.714653 10 H 2.735425 2.183568 3.314858 3.348855 2.494271 11 C 2.936893 2.535135 1.560184 2.495760 3.312820 12 H 3.349278 3.315011 2.183585 2.735602 3.440916 13 H 3.506390 3.685976 1.092681 2.204039 4.195373 14 H 2.204036 1.092682 3.685977 3.506383 2.532426 15 C 2.873583 2.400620 1.512990 2.484567 3.868197 16 H 3.880530 3.437233 2.276496 3.328509 4.907589 17 C 2.484527 1.512992 2.400610 2.873652 3.439023 18 H 3.328456 2.276495 3.437224 3.880618 4.254070 19 C 4.312826 3.533523 2.554984 3.876160 4.756947 20 C 3.876148 2.554985 3.533758 4.312830 4.153062 21 O 5.278458 4.631085 3.133808 4.569963 5.761856 22 O 4.569965 3.133944 4.631417 5.278502 4.764416 23 O 4.671949 3.496778 3.496962 4.671984 5.070999 6 7 8 9 10 6 H 0.000000 7 H 2.927588 0.000000 8 H 2.335989 1.760836 0.000000 9 C 3.455685 3.312425 3.941748 0.000000 10 H 3.721396 3.440166 4.410194 1.095664 0.000000 11 C 3.941795 2.714559 3.455693 1.539296 2.211824 12 H 4.410563 2.494357 3.721486 2.211804 2.398263 13 H 4.181110 2.532491 2.514305 3.482604 4.206838 14 H 2.514366 4.195210 4.181260 2.185031 2.498076 15 C 3.281727 3.439037 2.764542 2.873555 3.880145 16 H 4.144593 4.254138 3.347677 3.881101 4.919101 17 C 2.764365 3.868175 3.282006 2.489110 3.441475 18 H 3.347485 4.907591 4.144931 3.335707 4.250384 19 C 5.243448 4.153082 4.704093 2.418397 3.171758 20 C 4.704079 4.756646 5.243628 1.520708 2.133087 21 O 6.178703 4.764591 5.263691 3.594324 4.302796 22 O 5.263769 5.761490 6.178996 2.453382 2.786034 23 O 5.540384 5.070880 5.540534 2.383489 3.107682 11 12 13 14 15 11 C 0.000000 12 H 1.095667 0.000000 13 H 2.185027 2.498010 0.000000 14 H 3.482593 4.206998 4.777599 0.000000 15 C 2.489044 3.441445 2.181015 3.339943 0.000000 16 H 3.335630 4.250295 2.501575 4.298079 1.086245 17 C 2.873441 3.880137 3.339932 2.181021 1.339239 18 H 3.880966 4.919062 4.298069 2.501578 2.145727 19 C 1.520721 2.133103 2.816186 4.347928 2.977952 20 C 2.418404 3.171558 4.348210 2.816058 3.456450 21 O 2.453397 2.786178 2.966688 5.496838 3.593396 22 O 3.594329 4.302521 5.497216 2.966674 4.349830 23 O 2.383504 3.107541 4.010120 4.009814 3.476082 16 17 18 19 20 16 H 0.000000 17 C 2.145728 0.000000 18 H 2.556840 1.086246 0.000000 19 C 3.478633 3.456006 4.239477 0.000000 20 C 4.240023 2.978220 3.478917 2.297213 0.000000 21 O 3.796140 4.349120 5.086287 1.197647 3.425180 22 O 5.087176 3.593996 3.796888 3.425184 1.197648 23 O 4.004102 3.475931 4.003864 1.390202 1.390199 21 22 23 21 O 0.000000 22 O 4.482611 0.000000 23 O 2.260438 2.260443 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2839893 0.8954479 0.6634909 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.5596471287 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.34D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000285 0.000000 -0.000043 Rot= 1.000000 0.000000 -0.000251 0.000000 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.758236536 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641648. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.94D-01 7.94D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.13D-02 2.59D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.78D-05 1.00D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.32D-07 7.12D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.88D-10 2.95D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.48D-13 1.05D-07. 1 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.46D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 391 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029263 0.000006482 0.000104203 2 6 -0.000048501 0.000003070 -0.000064791 3 6 -0.000047816 -0.000002762 -0.000065511 4 6 0.000029256 -0.000007295 0.000102822 5 1 0.000014545 -0.000002361 0.000001792 6 1 0.000004803 -0.000001991 0.000022627 7 1 0.000014387 0.000002072 0.000001785 8 1 0.000004657 0.000001921 0.000022230 9 6 0.000020521 -0.000009191 -0.000152473 10 1 0.000002250 -0.000004353 -0.000011767 11 6 0.000020365 0.000009638 -0.000152193 12 1 0.000002160 0.000004431 -0.000011766 13 1 -0.000004904 -0.000000219 -0.000005099 14 1 -0.000005028 0.000000243 -0.000004977 15 6 -0.000233896 -0.000004248 -0.000071179 16 1 -0.000032506 0.000005993 0.000005778 17 6 -0.000234572 0.000005287 -0.000070867 18 1 -0.000032610 -0.000005917 0.000005903 19 6 0.000163897 -0.000040871 -0.000008509 20 6 0.000164197 0.000040867 -0.000009534 21 8 -0.000092042 0.000096070 -0.000314149 22 8 -0.000091424 -0.000096729 -0.000316491 23 8 0.000352998 -0.000000135 0.000992167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992167 RMS 0.000152679 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000084 at pt 77 Maximum DWI gradient std dev = 0.032029161 at pt 195 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27502 NET REACTION COORDINATE UP TO THIS POINT = 6.58547 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.438072 0.778415 0.616456 2 6 0 -1.145536 1.297019 -0.076016 3 6 0 -1.145488 -1.297219 -0.075462 4 6 0 -2.437996 -0.778360 0.616877 5 1 0 -2.488036 1.171042 1.639312 6 1 0 -3.309851 1.167844 0.082013 7 1 0 -2.487789 -1.170431 1.639955 8 1 0 -3.309804 -1.168166 0.082761 9 6 0 0.050962 0.769767 0.774366 10 1 0 -0.004572 1.197765 1.781618 11 6 0 0.051064 -0.769555 0.774573 12 1 0 -0.004216 -1.197265 1.781964 13 1 0 -1.119743 -2.389082 -0.108834 14 1 0 -1.119827 2.388869 -0.109857 15 6 0 -1.063495 -0.670025 -1.449884 16 1 0 -1.012023 -1.279030 -2.347872 17 6 0 -1.063478 0.669231 -1.450166 18 1 0 -1.012001 1.277854 -2.348414 19 6 0 1.397273 -1.148690 0.176971 20 6 0 1.397220 1.148938 0.176917 21 8 0 1.841661 -2.241223 -0.031021 22 8 0 1.841606 2.241487 -0.031002 23 8 0 2.116238 0.000134 -0.133328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555352 0.000000 3 C 2.541216 2.594238 0.000000 4 C 1.556775 2.541211 1.555353 0.000000 5 H 1.096762 2.181864 3.291686 2.201828 0.000000 6 H 1.094203 2.173918 3.284174 2.198618 1.760843 7 H 2.201823 3.291582 2.181857 1.096762 2.341473 8 H 2.198619 3.284266 2.173926 1.094203 2.927464 9 C 2.494053 1.559727 2.534981 2.935372 2.712133 10 H 2.730454 2.182305 3.312911 3.344135 2.487682 11 C 2.935475 2.534972 1.559719 2.494065 3.310698 12 H 3.344455 3.313028 2.182321 2.730603 3.434908 13 H 3.506719 3.686337 1.092676 2.204285 4.195560 14 H 2.204283 1.092677 3.686338 3.506715 2.532724 15 C 2.873534 2.400730 1.512988 2.484449 3.868071 16 H 3.879941 3.437322 2.276400 3.327734 4.907047 17 C 2.484423 1.512990 2.400721 2.873584 3.438903 18 H 3.327698 2.276399 3.437315 3.880004 4.253475 19 C 4.314714 3.537142 2.559573 3.878137 4.755547 20 C 3.878137 2.559591 3.537335 4.314733 4.151422 21 O 5.277647 4.630823 3.133078 4.568938 5.760195 22 O 4.568964 3.133219 4.631106 5.277710 4.762521 23 O 4.680774 3.510607 3.510745 4.680802 5.070761 6 7 8 9 10 6 H 0.000000 7 H 2.927541 0.000000 8 H 2.336010 1.760843 0.000000 9 C 3.454400 3.310419 3.940641 0.000000 10 H 3.716775 3.434354 4.405486 1.095821 0.000000 11 C 3.940673 2.712077 3.454407 1.539323 2.210788 12 H 4.405768 2.487775 3.716861 2.210773 2.395030 13 H 4.181473 2.532770 2.514700 3.482660 4.205102 14 H 2.514740 4.195447 4.181578 2.184968 2.498039 15 C 3.281856 3.438913 2.764606 2.874422 3.879763 16 H 4.143857 4.253522 3.346650 3.882766 4.919569 17 C 2.764485 3.868057 3.282053 2.490105 3.441665 18 H 3.346519 4.907050 4.144095 3.337633 4.251882 19 C 5.247129 4.151446 4.708061 2.418659 3.169529 20 C 4.708065 4.755339 5.247276 1.520896 2.131307 21 O 6.178397 4.762656 5.263268 3.594623 4.303589 22 O 5.263363 5.759944 6.178649 2.453769 2.789861 23 O 5.554490 5.070682 5.554598 2.383613 3.098254 11 12 13 14 15 11 C 0.000000 12 H 1.095823 0.000000 13 H 2.184963 2.497989 0.000000 14 H 3.482649 4.205227 4.777951 0.000000 15 C 2.490051 3.441642 2.180994 3.340011 0.000000 16 H 3.337571 4.251813 2.501422 4.298118 1.086242 17 C 2.874330 3.879756 3.340002 2.180999 1.339256 18 H 3.882659 4.919540 4.298109 2.501424 2.145749 19 C 1.520904 2.131322 2.820572 4.351136 2.988504 20 C 2.418666 3.169364 4.351361 2.820495 3.465577 21 O 2.453778 2.789986 2.966113 5.496761 3.594686 22 O 3.594631 4.303362 5.497073 2.966147 4.350832 23 O 2.383621 3.098133 4.022502 4.022279 3.506157 16 17 18 19 20 16 H 0.000000 17 C 2.145751 0.000000 18 H 2.556884 1.086242 0.000000 19 C 3.492353 3.465214 4.250917 0.000000 20 C 4.251357 2.988737 3.492601 2.297628 0.000000 21 O 3.799622 4.350236 5.088969 1.197652 3.425487 22 O 5.089708 3.595209 3.800271 3.425491 1.197653 23 O 4.040604 3.506045 4.040428 1.390321 1.390321 21 22 23 21 O 0.000000 22 O 4.482710 0.000000 23 O 2.260429 2.260433 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2838605 0.8934521 0.6623815 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.2004456115 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.41D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000238 0.000000 -0.000028 Rot= 1.000000 0.000000 -0.000419 0.000000 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.758292228 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Keep R1 ints in memory in canonical form, NReq=274641648. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.94D-01 7.94D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.12D-02 2.62D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.88D-05 1.01D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.46D-07 7.56D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.14D-10 3.28D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.89D-13 1.13D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.86D-16 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009114 0.000004381 0.000036546 2 6 -0.000010930 -0.000001227 -0.000008310 3 6 -0.000010701 0.000001537 -0.000009014 4 6 0.000009151 -0.000004643 0.000035812 5 1 0.000004591 -0.000001964 -0.000002967 6 1 0.000006435 -0.000001699 0.000008658 7 1 0.000004519 0.000001804 -0.000002895 8 1 0.000006253 0.000001624 0.000008416 9 6 0.000026723 -0.000006747 -0.000035655 10 1 0.000004120 -0.000001617 -0.000002986 11 6 0.000026665 0.000006729 -0.000035657 12 1 0.000004053 0.000001620 -0.000003005 13 1 -0.000001404 0.000000115 0.000000071 14 1 -0.000001432 -0.000000087 0.000000189 15 6 -0.000057609 -0.000003477 -0.000007028 16 1 -0.000007045 0.000004642 0.000009141 17 6 -0.000057879 0.000004475 -0.000006695 18 1 -0.000007082 -0.000004567 0.000009262 19 6 0.000109098 -0.000055271 -0.000043258 20 6 0.000109545 0.000055730 -0.000044169 21 8 -0.000063205 0.000147328 -0.000104360 22 8 -0.000063868 -0.000149010 -0.000106344 23 8 -0.000039113 0.000000325 0.000304250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304250 RMS 0.000056067 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000082 at pt 176 Maximum DWI gradient std dev = 0.093285030 at pt 805 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27412 NET REACTION COORDINATE UP TO THIS POINT = 6.85959 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000869 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -612.683397 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07490 -6.85959 2 -0.07484 -6.58547 3 -0.07472 -6.31045 4 -0.07452 -6.03537 5 -0.07425 -5.76032 6 -0.07390 -5.48551 7 -0.07345 -5.21355 8 -0.07271 -4.94873 9 -0.07113 -4.67611 10 -0.06841 -4.40159 11 -0.06458 -4.12667 12 -0.05982 -3.85163 13 -0.05435 -3.57654 14 -0.04837 -3.30144 15 -0.04212 -3.02632 16 -0.03579 -2.75121 17 -0.02957 -2.47609 18 -0.02364 -2.20096 19 -0.01816 -1.92584 20 -0.01326 -1.65072 21 -0.00907 -1.37559 22 -0.00565 -1.10047 23 -0.00306 -0.82536 24 -0.00130 -0.55025 25 -0.00031 -0.27516 26 0.00000 0.00000 27 -0.00027 0.27515 28 -0.00098 0.55022 29 -0.00202 0.82532 30 -0.00327 1.10042 31 -0.00466 1.37552 32 -0.00612 1.65063 33 -0.00759 1.92574 34 -0.00905 2.20085 35 -0.01046 2.47597 36 -0.01181 2.75109 37 -0.01309 3.02621 38 -0.01428 3.30133 39 -0.01540 3.57645 40 -0.01644 3.85157 41 -0.01739 4.12670 42 -0.01827 4.40182 43 -0.01906 4.67694 44 -0.01978 4.95206 45 -0.02043 5.22718 46 -0.02101 5.50230 47 -0.02153 5.77741 48 -0.02200 6.05253 49 -0.02242 6.32765 50 -0.02280 6.60277 51 -0.02313 6.87790 52 -0.02344 7.15303 53 -0.02371 7.42817 54 -0.02394 7.70330 55 -0.02415 7.97843 56 -0.02433 8.25356 57 -0.02449 8.52867 58 -0.02462 8.80377 59 -0.02473 9.07881 60 -0.02483 9.35362 61 -0.02491 9.62747 62 -0.02500 9.89971 63 -0.02510 10.17297 64 -0.02524 10.44761 65 -0.02541 10.72261 66 -0.02562 10.99769 67 -0.02585 11.27279 68 -0.02609 11.54788 69 -0.02634 11.82297 70 -0.02659 12.09803 71 -0.02682 12.37304 72 -0.02703 12.64792 73 -0.02720 12.92255 74 -0.02735 13.19686 75 -0.02747 13.47118 76 -0.02757 13.74585 -------------------------------------------------------------------------- Total number of points: 75 Total number of gradient calculations: 76 Total number of Hessian calculations: 76 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.438072 0.778415 0.616456 2 6 0 -1.145536 1.297019 -0.076016 3 6 0 -1.145488 -1.297219 -0.075462 4 6 0 -2.437996 -0.778360 0.616877 5 1 0 -2.488036 1.171042 1.639312 6 1 0 -3.309851 1.167844 0.082013 7 1 0 -2.487789 -1.170431 1.639955 8 1 0 -3.309804 -1.168166 0.082761 9 6 0 0.050962 0.769767 0.774366 10 1 0 -0.004572 1.197765 1.781618 11 6 0 0.051064 -0.769555 0.774573 12 1 0 -0.004216 -1.197265 1.781964 13 1 0 -1.119743 -2.389082 -0.108834 14 1 0 -1.119827 2.388869 -0.109857 15 6 0 -1.063495 -0.670025 -1.449884 16 1 0 -1.012023 -1.279030 -2.347872 17 6 0 -1.063478 0.669231 -1.450166 18 1 0 -1.012001 1.277854 -2.348414 19 6 0 1.397273 -1.148690 0.176971 20 6 0 1.397220 1.148938 0.176917 21 8 0 1.841661 -2.241223 -0.031021 22 8 0 1.841606 2.241487 -0.031002 23 8 0 2.116238 0.000134 -0.133328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555352 0.000000 3 C 2.541216 2.594238 0.000000 4 C 1.556775 2.541211 1.555353 0.000000 5 H 1.096762 2.181864 3.291686 2.201828 0.000000 6 H 1.094203 2.173918 3.284174 2.198618 1.760843 7 H 2.201823 3.291582 2.181857 1.096762 2.341473 8 H 2.198619 3.284266 2.173926 1.094203 2.927464 9 C 2.494053 1.559727 2.534981 2.935372 2.712133 10 H 2.730454 2.182305 3.312911 3.344135 2.487682 11 C 2.935475 2.534972 1.559719 2.494065 3.310698 12 H 3.344455 3.313028 2.182321 2.730603 3.434908 13 H 3.506719 3.686337 1.092676 2.204285 4.195560 14 H 2.204283 1.092677 3.686338 3.506715 2.532724 15 C 2.873534 2.400730 1.512988 2.484449 3.868071 16 H 3.879941 3.437322 2.276400 3.327734 4.907047 17 C 2.484423 1.512990 2.400721 2.873584 3.438903 18 H 3.327698 2.276399 3.437315 3.880004 4.253475 19 C 4.314714 3.537142 2.559573 3.878137 4.755547 20 C 3.878137 2.559591 3.537335 4.314733 4.151422 21 O 5.277647 4.630823 3.133078 4.568938 5.760195 22 O 4.568964 3.133219 4.631106 5.277710 4.762521 23 O 4.680774 3.510607 3.510745 4.680802 5.070761 6 7 8 9 10 6 H 0.000000 7 H 2.927541 0.000000 8 H 2.336010 1.760843 0.000000 9 C 3.454400 3.310419 3.940641 0.000000 10 H 3.716775 3.434354 4.405486 1.095821 0.000000 11 C 3.940673 2.712077 3.454407 1.539323 2.210788 12 H 4.405768 2.487775 3.716861 2.210773 2.395030 13 H 4.181473 2.532770 2.514700 3.482660 4.205102 14 H 2.514740 4.195447 4.181578 2.184968 2.498039 15 C 3.281856 3.438913 2.764606 2.874422 3.879763 16 H 4.143857 4.253522 3.346650 3.882766 4.919569 17 C 2.764485 3.868057 3.282053 2.490105 3.441665 18 H 3.346519 4.907050 4.144095 3.337633 4.251882 19 C 5.247129 4.151446 4.708061 2.418659 3.169529 20 C 4.708065 4.755339 5.247276 1.520896 2.131307 21 O 6.178397 4.762656 5.263268 3.594623 4.303589 22 O 5.263363 5.759944 6.178649 2.453769 2.789861 23 O 5.554490 5.070682 5.554598 2.383613 3.098254 11 12 13 14 15 11 C 0.000000 12 H 1.095823 0.000000 13 H 2.184963 2.497989 0.000000 14 H 3.482649 4.205227 4.777951 0.000000 15 C 2.490051 3.441642 2.180994 3.340011 0.000000 16 H 3.337571 4.251813 2.501422 4.298118 1.086242 17 C 2.874330 3.879756 3.340002 2.180999 1.339256 18 H 3.882659 4.919540 4.298109 2.501424 2.145749 19 C 1.520904 2.131322 2.820572 4.351136 2.988504 20 C 2.418666 3.169364 4.351361 2.820495 3.465577 21 O 2.453778 2.789986 2.966113 5.496761 3.594686 22 O 3.594631 4.303362 5.497073 2.966147 4.350832 23 O 2.383621 3.098133 4.022502 4.022279 3.506157 16 17 18 19 20 16 H 0.000000 17 C 2.145751 0.000000 18 H 2.556884 1.086242 0.000000 19 C 3.492353 3.465214 4.250917 0.000000 20 C 4.251357 2.988737 3.492601 2.297628 0.000000 21 O 3.799622 4.350236 5.088969 1.197652 3.425487 22 O 5.089708 3.595209 3.800271 3.425491 1.197653 23 O 4.040604 3.506045 4.040428 1.390321 1.390321 21 22 23 21 O 0.000000 22 O 4.482710 0.000000 23 O 2.260429 2.260433 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2838605 0.8934521 0.6623815 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21862 -19.15852 -19.15852 -10.33438 -10.33436 Alpha occ. eigenvalues -- -10.22855 -10.22835 -10.21965 -10.21962 -10.20467 Alpha occ. eigenvalues -- -10.20449 -10.20029 -10.19945 -1.13681 -1.07128 Alpha occ. eigenvalues -- -1.03262 -0.89526 -0.79561 -0.78223 -0.76080 Alpha occ. eigenvalues -- -0.68869 -0.63583 -0.63419 -0.61015 -0.57176 Alpha occ. eigenvalues -- -0.54233 -0.51464 -0.50377 -0.48147 -0.46724 Alpha occ. eigenvalues -- -0.46303 -0.43866 -0.43663 -0.43350 -0.42062 Alpha occ. eigenvalues -- -0.41073 -0.40700 -0.39656 -0.37636 -0.37399 Alpha occ. eigenvalues -- -0.34239 -0.33606 -0.32724 -0.31773 -0.30078 Alpha occ. eigenvalues -- -0.27498 -0.26692 Alpha virt. eigenvalues -- -0.02567 -0.00588 -0.00218 0.06352 0.09578 Alpha virt. eigenvalues -- 0.10790 0.12208 0.12779 0.14518 0.14978 Alpha virt. eigenvalues -- 0.15147 0.16188 0.16703 0.17637 0.18462 Alpha virt. eigenvalues -- 0.19506 0.20676 0.21193 0.22584 0.24756 Alpha virt. eigenvalues -- 0.26455 0.26923 0.31842 0.32117 0.34112 Alpha virt. eigenvalues -- 0.37640 0.40337 0.40969 0.43962 0.47271 Alpha virt. eigenvalues -- 0.49220 0.51605 0.54371 0.54920 0.55551 Alpha virt. eigenvalues -- 0.57406 0.59223 0.59712 0.60778 0.61591 Alpha virt. eigenvalues -- 0.61899 0.65358 0.65423 0.65681 0.67660 Alpha virt. eigenvalues -- 0.68359 0.71103 0.72615 0.72696 0.77104 Alpha virt. eigenvalues -- 0.78417 0.79669 0.81187 0.81545 0.83186 Alpha virt. eigenvalues -- 0.83259 0.83637 0.84140 0.85931 0.86013 Alpha virt. eigenvalues -- 0.86831 0.87095 0.90194 0.92192 0.93311 Alpha virt. eigenvalues -- 0.93717 0.95993 0.96701 0.98359 0.99827 Alpha virt. eigenvalues -- 1.00702 1.03830 1.05266 1.08834 1.09466 Alpha virt. eigenvalues -- 1.15550 1.18938 1.19137 1.22746 1.24605 Alpha virt. eigenvalues -- 1.26293 1.33352 1.33996 1.39665 1.39998 Alpha virt. eigenvalues -- 1.42785 1.50615 1.53233 1.54972 1.60600 Alpha virt. eigenvalues -- 1.63181 1.64182 1.67550 1.68942 1.70081 Alpha virt. eigenvalues -- 1.71015 1.71610 1.72517 1.74026 1.74503 Alpha virt. eigenvalues -- 1.76073 1.78003 1.79803 1.80206 1.82487 Alpha virt. eigenvalues -- 1.84828 1.86222 1.87327 1.90074 1.90940 Alpha virt. eigenvalues -- 1.93886 1.96279 1.98057 1.98425 1.98991 Alpha virt. eigenvalues -- 2.01790 2.02851 2.05550 2.08234 2.10861 Alpha virt. eigenvalues -- 2.12878 2.15400 2.22671 2.24246 2.24354 Alpha virt. eigenvalues -- 2.27164 2.27218 2.35838 2.37433 2.40743 Alpha virt. eigenvalues -- 2.42214 2.43195 2.43888 2.46538 2.49337 Alpha virt. eigenvalues -- 2.52560 2.55910 2.61076 2.61443 2.64027 Alpha virt. eigenvalues -- 2.64659 2.68925 2.70879 2.71088 2.73554 Alpha virt. eigenvalues -- 2.74834 2.81050 2.81423 2.85087 2.87222 Alpha virt. eigenvalues -- 2.93688 2.98173 3.00547 3.14340 3.22830 Alpha virt. eigenvalues -- 4.01669 4.08117 4.13591 4.20146 4.28822 Alpha virt. eigenvalues -- 4.37184 4.43815 4.43994 4.54854 4.59593 Alpha virt. eigenvalues -- 4.60643 4.88951 4.94606 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.075096 0.370227 -0.037311 0.351068 0.362657 0.371594 2 C 0.370227 4.928764 -0.002158 -0.037314 -0.034437 -0.030731 3 C -0.037311 -0.002158 4.928748 0.370220 0.001058 0.001287 4 C 0.351068 -0.037314 0.370220 5.075098 -0.032368 -0.029837 5 H 0.362657 -0.034437 0.001058 -0.032368 0.597700 -0.035068 6 H 0.371594 -0.030731 0.001287 -0.029837 -0.035068 0.572834 7 H -0.032368 0.001057 -0.034439 0.362658 -0.008287 0.004098 8 H -0.029837 0.001289 -0.030728 0.371595 0.004097 -0.009699 9 C -0.041360 0.343036 -0.035703 -0.023860 -0.005680 0.004848 10 H -0.005657 -0.024776 0.001746 0.000270 0.004893 0.000042 11 C -0.023862 -0.035701 0.343040 -0.041361 0.001311 0.000345 12 H 0.000270 0.001748 -0.024771 -0.005654 -0.000436 0.000011 13 H 0.004969 -0.000120 0.372726 -0.034556 -0.000142 -0.000124 14 H -0.034556 0.372728 -0.000120 0.004969 -0.001829 -0.002221 15 C -0.029233 -0.049165 0.386667 -0.037937 0.000901 0.001978 16 H -0.000127 0.005372 -0.043108 0.003147 0.000017 -0.000011 17 C -0.037941 0.386659 -0.049170 -0.029234 0.004974 -0.003734 18 H 0.003147 -0.043109 0.005372 -0.000127 -0.000160 0.000453 19 C -0.000035 0.000965 -0.026462 0.004047 -0.000015 0.000009 20 C 0.004046 -0.026451 0.000967 -0.000035 0.000097 -0.000107 21 O -0.000004 -0.000020 0.000918 0.000057 0.000000 0.000000 22 O 0.000056 0.000915 -0.000020 -0.000004 -0.000001 0.000000 23 O -0.000095 0.000084 0.000088 -0.000095 0.000001 0.000001 7 8 9 10 11 12 1 C -0.032368 -0.029837 -0.041360 -0.005657 -0.023862 0.000270 2 C 0.001057 0.001289 0.343036 -0.024776 -0.035701 0.001748 3 C -0.034439 -0.030728 -0.035703 0.001746 0.343040 -0.024771 4 C 0.362658 0.371595 -0.023860 0.000270 -0.041361 -0.005654 5 H -0.008287 0.004097 -0.005680 0.004893 0.001311 -0.000436 6 H 0.004098 -0.009699 0.004848 0.000042 0.000345 0.000011 7 H 0.597705 -0.035068 0.001311 -0.000436 -0.005680 0.004892 8 H -0.035068 0.572830 0.000345 0.000011 0.004848 0.000042 9 C 0.001311 0.000345 5.434392 0.346943 0.242987 -0.027268 10 H -0.000436 0.000011 0.346943 0.549531 -0.027266 -0.005424 11 C -0.005680 0.004848 0.242987 -0.027266 5.434405 0.346940 12 H 0.004892 0.000042 -0.027268 -0.005424 0.346940 0.549523 13 H -0.001828 -0.002222 0.005750 -0.000150 -0.042551 -0.002329 14 H -0.000142 -0.000124 -0.042556 -0.002327 0.005751 -0.000150 15 C 0.004974 -0.003734 -0.031759 0.000954 -0.035848 0.004612 16 H -0.000160 0.000453 -0.000146 0.000018 0.003271 -0.000160 17 C 0.000901 0.001977 -0.035845 0.004612 -0.031757 0.000954 18 H 0.000017 -0.000011 0.003271 -0.000160 -0.000146 0.000018 19 C 0.000097 -0.000107 -0.041804 0.003368 0.293437 -0.026176 20 C -0.000015 0.000009 0.293438 -0.026179 -0.041801 0.003367 21 O -0.000001 0.000000 0.003302 -0.000043 -0.075943 -0.000811 22 O 0.000000 0.000000 -0.075940 -0.000810 0.003303 -0.000043 23 O 0.000001 0.000001 -0.092812 0.001696 -0.092815 0.001695 13 14 15 16 17 18 1 C 0.004969 -0.034556 -0.029233 -0.000127 -0.037941 0.003147 2 C -0.000120 0.372728 -0.049165 0.005372 0.386659 -0.043109 3 C 0.372726 -0.000120 0.386667 -0.043108 -0.049170 0.005372 4 C -0.034556 0.004969 -0.037937 0.003147 -0.029234 -0.000127 5 H -0.000142 -0.001829 0.000901 0.000017 0.004974 -0.000160 6 H -0.000124 -0.002221 0.001978 -0.000011 -0.003734 0.000453 7 H -0.001828 -0.000142 0.004974 -0.000160 0.000901 0.000017 8 H -0.002222 -0.000124 -0.003734 0.000453 0.001977 -0.000011 9 C 0.005750 -0.042556 -0.031759 -0.000146 -0.035845 0.003271 10 H -0.000150 -0.002327 0.000954 0.000018 0.004612 -0.000160 11 C -0.042551 0.005751 -0.035848 0.003271 -0.031757 -0.000146 12 H -0.002329 -0.000150 0.004612 -0.000160 0.000954 0.000018 13 H 0.579165 -0.000001 -0.034702 -0.005464 0.006276 -0.000120 14 H -0.000001 0.579164 0.006276 -0.000120 -0.034702 -0.005464 15 C -0.034702 0.006276 4.954161 0.370517 0.660243 -0.044407 16 H -0.005464 -0.000120 0.370517 0.568193 -0.044407 -0.006346 17 C 0.006276 -0.034702 0.660243 -0.044407 4.954179 0.370516 18 H -0.000120 -0.005464 -0.044407 -0.006346 0.370516 0.568197 19 C -0.002818 -0.000062 -0.000176 0.000831 0.001955 -0.000019 20 C -0.000062 -0.002817 0.001955 -0.000019 -0.000181 0.000831 21 O 0.004505 0.000001 -0.001001 -0.000106 -0.000035 0.000000 22 O 0.000001 0.004505 -0.000035 0.000000 -0.001000 -0.000106 23 O 0.000126 0.000126 -0.000145 -0.000022 -0.000141 -0.000022 19 20 21 22 23 1 C -0.000035 0.004046 -0.000004 0.000056 -0.000095 2 C 0.000965 -0.026451 -0.000020 0.000915 0.000084 3 C -0.026462 0.000967 0.000918 -0.000020 0.000088 4 C 0.004047 -0.000035 0.000057 -0.000004 -0.000095 5 H -0.000015 0.000097 0.000000 -0.000001 0.000001 6 H 0.000009 -0.000107 0.000000 0.000000 0.000001 7 H 0.000097 -0.000015 -0.000001 0.000000 0.000001 8 H -0.000107 0.000009 0.000000 0.000000 0.000001 9 C -0.041804 0.293438 0.003302 -0.075940 -0.092812 10 H 0.003368 -0.026179 -0.000043 -0.000810 0.001696 11 C 0.293437 -0.041801 -0.075943 0.003303 -0.092815 12 H -0.026176 0.003367 -0.000811 -0.000043 0.001695 13 H -0.002818 -0.000062 0.004505 0.000001 0.000126 14 H -0.000062 -0.002817 0.000001 0.004505 0.000126 15 C -0.000176 0.001955 -0.001001 -0.000035 -0.000145 16 H 0.000831 -0.000019 -0.000106 0.000000 -0.000022 17 C 0.001955 -0.000181 -0.000035 -0.001000 -0.000141 18 H -0.000019 0.000831 0.000000 -0.000106 -0.000022 19 C 4.354751 -0.018278 0.607561 -0.000105 0.218190 20 C -0.018278 4.354750 -0.000105 0.607566 0.218186 21 O 0.607561 -0.000105 7.962479 -0.000029 -0.065048 22 O -0.000105 0.607566 -0.000029 7.962476 -0.065049 23 O 0.218190 0.218186 -0.065048 -0.065049 8.319072 Mulliken charges: 1 1 C -0.270744 2 C -0.128860 3 C -0.128847 4 C -0.270745 5 H 0.140716 6 H 0.154032 7 H 0.140714 8 H 0.154033 9 C -0.224892 10 H 0.179143 11 C -0.224906 12 H 0.179148 13 H 0.153671 14 H 0.153674 15 C -0.125096 16 H 0.148378 17 C -0.125098 18 H 0.148375 19 C 0.630846 20 C 0.630838 21 O -0.435678 22 O -0.435679 23 O -0.443023 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024003 2 C 0.024814 3 C 0.024824 4 C 0.024002 9 C -0.045748 11 C -0.045758 15 C 0.023282 17 C 0.023277 19 C 0.630846 20 C 0.630838 21 O -0.435678 22 O -0.435679 23 O -0.443023 APT charges: 1 1 C -1.013905 2 C -0.590934 3 C -0.590957 4 C -1.013902 5 H 0.448662 6 H 0.591813 7 H 0.448622 8 H 0.591850 9 C -0.479106 10 H 0.492727 11 C -0.479120 12 H 0.492734 13 H 0.511095 14 H 0.511076 15 C -0.509267 16 H 0.570242 17 C -0.509318 18 H 0.570219 19 C -0.394869 20 C -0.394957 21 O 0.434546 22 O 0.434636 23 O -0.121886 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026570 2 C -0.079858 3 C -0.079862 4 C 0.026570 9 C 0.013620 11 C 0.013614 15 C 0.060975 17 C 0.060901 19 C -0.394869 20 C -0.394957 21 O 0.434546 22 O 0.434636 23 O -0.121886 Electronic spatial extent (au): = 1861.3393 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8019 Y= -0.0002 Z= 1.4712 Tot= 5.0223 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.9671 YY= -82.7105 ZZ= -68.8110 XY= -0.0004 XZ= 2.1238 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1375 YY= -4.8809 ZZ= 9.0185 XY= -0.0004 XZ= 2.1238 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.8838 YYY= -0.0055 ZZZ= -3.1212 XYY= -16.8872 XXY= -0.0003 XXZ= 4.3942 XZZ= 13.4800 YZZ= 0.0011 YYZ= -1.3351 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1267.2386 YYYY= -841.7804 ZZZZ= -331.1421 XXXY= -0.0270 XXXZ= 11.8435 YYYX= -0.0324 YYYZ= 0.0050 ZZZX= 6.2057 ZZZY= 0.0013 XXYY= -378.3426 XXZZ= -264.0963 YYZZ= -175.1477 XXYZ= -0.0009 YYXZ= 7.3815 ZZXY= -0.0102 N-N= 8.302004456115D+02 E-N=-3.087696237332D+03 KE= 6.072015108672D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.871 0.000 190.725 -5.136 -0.003 126.825 This type of calculation cannot be archived. MISERY NO LONGER LOVES COMPANY. NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW Job cpu time: 1 days 4 hours 0 minutes 22.8 seconds. File lengths (MBytes): RWF= 136 Int= 0 D2E= 0 Chk= 8 Scr= 2 Normal termination of Gaussian 09 at Tue Dec 1 02:14:28 2015.